Gaussian 09 GINC-KIMIK2104 CBGUSER 000148601 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.1675999999998 0 1 AuxInfo=1/0/N:15,21,22,19,16,20,14,9,10,17,18,11,13,12,8,7,5,6,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:38OOOOOO1CCC3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s3s7;s1s10;s4s9;s11;s9;s10;s5s12;s6s13s14;s16;s17s19;s3;s4;s8;s14;s15;s15;s15;s16;s2;s19;s20;s21;s21;s21;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28586.inp" -scrdir="/scratch/" chk=000148601.chk nprocshared=8 mem=21GB #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 000148601 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 16 16 16 16 16 16 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 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 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 (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 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 15 16 16 17 19 19 20 21 21 21 22 22 22 7 12 8 29 11 21 13 22 17 35 18 8 9 11 10 23 13 15 12 16 14 17 18 18 24 25 26 27 19 28 20 20 30 31 32 33 34 36 37 38 1.4678 1.3722 1.4159 0.9725 1.3852 1.4119 1.3792 1.4143 1.3565 0.9732 1.2276 1.5667 1.5366 1.5214 1.4846 1.0947 1.3508 1.5146 1.3857 1.3841 1.3368 1.382 1.4862 1.4735 1.084 1.0931 1.0946 1.0945 1.3973 1.0847 1.3954 1.4041 1.0866 1.087 1.0948 1.0946 1.0965 1.0956 1.0954 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 11 13 17 1 1 1 8 8 9 2 2 2 7 7 10 7 7 13 8 8 12 3 3 7 1 1 10 4 4 9 11 11 18 9 9 9 25 25 26 10 10 19 5 5 12 6 6 13 16 16 20 17 17 19 3 3 3 32 32 33 4 4 4 36 36 37 1 2 3 4 5 7 7 7 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 12 29 21 22 35 8 9 11 9 11 11 7 10 23 10 23 23 13 15 15 12 16 16 7 14 14 10 17 17 9 18 18 18 24 24 25 26 27 26 27 27 19 28 28 12 20 20 13 14 14 20 30 30 19 31 31 32 33 34 33 34 34 36 37 38 37 38 38 105.7471 107.3155 110.5199 110.7836 108.3072 107.6412 106.7132 106.807 110.5837 112.3603 112.3843 113.9674 111.8519 108.0286 100.4885 113.3354 108.995 122.3617 115.7866 121.8468 109.7101 129.5376 120.6915 115.2652 120.9459 123.77 114.0277 123.9817 121.9906 124.8614 114.5852 120.525 120.4012 122.5515 117.034 111.3748 112.3207 110.7571 107.0401 108.612 106.5096 118.3236 121.2088 120.4663 121.4834 120.6605 117.8557 121.4105 120.3081 118.2338 120.6008 119.7707 119.6273 120.5355 120.1639 119.3006 111.6247 107.7942 112.1232 107.1889 110.4672 107.3874 111.5639 111.5133 108.097 109.8496 107.8261 107.8321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 12 12 12 7 7 29 29 29 21 21 11 11 11 22 22 13 13 13 35 35 1 1 1 9 9 9 11 11 11 1 1 8 8 11 11 1 1 8 8 9 9 2 2 7 7 23 23 7 7 15 15 7 7 7 13 13 13 8 8 16 16 8 8 12 12 3 3 7 7 1 1 10 10 4 4 9 9 11 11 24 24 10 10 28 28 5 5 12 12 16 16 30 30 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 7 7 7 12 12 8 8 8 11 11 21 21 21 13 13 22 22 22 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 12 12 12 12 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 9 11 10 17 7 10 23 7 14 32 33 34 9 18 36 37 38 12 20 2 10 23 2 10 23 2 10 23 13 15 13 15 13 15 3 14 3 14 3 14 12 16 12 16 12 16 4 18 4 18 25 26 27 25 26 27 1 17 1 17 19 28 19 28 18 24 18 24 5 20 5 20 6 14 6 14 6 13 6 13 20 30 20 30 19 31 19 31 17 31 17 31 14.3294 133.0596 -106.5392 -7.7234 172.2089 -65.4575 -178.5932 61.4524 -121.5209 60.003 -76.2873 166.2543 48.2677 -89.9961 91.943 61.4566 -61.7888 179.845 0.0404 179.7969 -134.8898 -15.1178 101.0098 108.8926 -131.3354 -15.2078 -17.5734 102.1986 -141.6739 129.9841 -49.2272 -113.2231 67.5656 13.2295 -165.9818 51.3435 -130.2287 -66.4683 111.9595 168.042 -13.5303 132.0214 -50.8513 10.7333 -172.1394 -108.5922 68.5351 -179.7519 -1.7989 -0.5878 177.3651 -62.6463 177.2968 58.342 118.1379 -1.919 -120.8738 -2.548 177.5182 -179.9718 0.0943 -177.332 2.2539 -0.4772 179.1087 -179.5474 1.817 2.1105 -176.5251 0.1091 -179.654 -179.9638 0.2731 -10.0444 167.4546 171.8027 -10.6983 -171.8677 10.6047 6.8411 -170.6865 0.4961 -179.9057 -179.093 0.5052 179.9853 0.0752 -0.2496 179.8404 -0.1346 179.7763 -179.7334 0.1775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 12134 LenP2D= 39233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.20D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00155 0.00409 0.00583 0.00680 0.00904 0.01435 0.01526 0.01634 0.01704 0.01740 0.01788 0.01954 0.02063 0.02075 0.02101 0.02107 0.02151 0.02215 0.02233 0.02244 0.02253 0.02256 0.02320 0.04309 0.05162 0.05226 0.05719 0.06301 0.06881 0.07126 0.07262 0.10167 0.10224 0.10739 0.10877 0.11731 0.12372 0.14146 0.15183 0.15531 0.15701 0.15962 0.15989 0.15996 0.15998 0.16005 0.16019 0.16076 0.16111 0.16170 0.16403 0.16577 0.17839 0.19823 0.22020 0.22574 0.23373 0.23676 0.23886 0.24264 0.24883 0.24932 0.24977 0.25171 0.25296 0.25628 0.27564 0.28764 0.29746 0.30725 0.31253 0.32231 0.33666 0.34020 0.34080 0.34152 0.34246 0.34275 0.34314 0.34324 0.34330 0.34396 0.34609 0.34871 0.35174 0.35234 0.35492 0.35903 0.38803 0.40720 0.42281 0.42956 0.43134 0.44993 0.45321 0.45867 0.47597 0.47874 0.48564 0.52092 0.52363 0.52821 0.53163 0.53518 0.54437 0.57994 0.90133 RFO step: Lambda=-1.27973719D-07. 1 2 3 0.00129313 0.00000157 0.00000000 0.00000152 0.00000058 0.00000058 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 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.86763 2.66941 2.75662 1.87408 2.59613 2.77904 2.64242 2.80136 2.64941 1.87374 2.41461 3.06849 2.85461 2.87040 2.85876 2.09703 2.60362 2.85379 2.64660 2.65940 2.59055 2.65962 2.83961 2.77326 2.06661 2.08813 2.08191 2.09153 2.68031 2.06665 2.66956 2.67786 2.06902 2.06800 2.08870 2.07571 2.08980 2.08879 2.07700 2.08157 1.86494 1.90708 2.05923 2.10663 1.91429 1.82899 1.89353 1.88434 1.93318 1.91229 2.00264 1.99299 1.93908 1.90428 1.79574 1.88392 1.94599 2.11660 2.04110 2.12544 1.90110 2.28171 2.09991 1.94950 2.20766 2.12520 2.00451 2.13864 2.14001 2.04184 2.11314 2.12340 2.12954 2.14117 2.01168 1.95730 1.93049 1.92278 1.91813 1.85732 1.87470 2.05783 2.10787 2.11726 2.13509 2.09866 2.04942 2.13346 2.10603 2.04267 2.11751 2.08990 2.07577 2.10162 2.06701 2.11451 1.92460 1.83185 1.93070 1.92518 1.92380 1.92598 1.93692 1.93535 1.81424 1.90758 1.92259 1.94605 0.21035 2.27603 -1.82694 -0.12577 3.00841 -1.34633 2.91552 0.76312 3.02990 -0.06840 -1.04775 -3.12099 1.08490 -2.59142 0.65364 0.83961 -1.28404 2.90591 -0.04898 3.08766 -2.32222 -0.21897 1.84024 1.92235 -2.25758 -0.19837 -0.30425 1.79901 -2.42498 2.33426 -0.81636 -1.95050 1.18207 0.22569 -2.92493 0.82420 -2.35833 -1.15823 1.94242 2.93781 -0.24472 2.29334 -0.88173 0.15345 -3.02162 -1.86155 1.24657 -3.12389 -0.08642 0.02717 3.06464 -0.54650 -2.69449 1.51873 2.58602 0.43803 -1.63194 -0.02617 3.12285 -3.13838 0.01064 -3.10974 0.05405 -0.00483 -3.12422 -3.06819 0.02846 0.12071 -3.06582 -0.00962 3.13679 3.12398 -0.01279 -0.11177 2.98137 3.13817 -0.05188 3.12820 0.03425 0.02843 -3.06552 0.00194 -3.13435 3.12120 -0.01509 -3.12731 0.00378 0.00957 3.14066 -0.00450 -3.13530 3.13184 0.00104 0.00000 -0.00006 -0.00001 -0.00001 0.00003 0.00007 0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00002 0.00006 0.00003 0.00003 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00002 0.00007 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00006 0.00008 -0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00006 -0.00004 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 -0.00007 -0.00004 -0.00007 0.00018 0.00012 0.00012 0.00000 -0.00001 -0.00001 0.00022 0.00003 -0.00003 -0.00013 -0.00003 -0.00004 -0.00002 -0.00004 0.00001 0.00000 -0.00005 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 -0.00002 -0.00003 0.00003 -0.00004 -0.00004 0.00004 0.00005 -0.00014 -0.00036 0.00001 0.00005 0.00001 0.00004 -0.00018 0.00002 0.00006 -0.00012 0.00004 0.00006 -0.00008 -0.00002 0.00012 -0.00004 -0.00006 0.00009 0.00015 -0.00008 -0.00006 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00003 0.00005 -0.00009 0.00000 -0.00002 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-0.00024 -0.00016 -0.00014 0.00008 0.00021 -0.00149 -0.00149 -0.00153 -0.00001 -0.00004 -0.00036 -0.00033 -0.00033 -0.00095 -0.00101 -0.00067 -0.00078 -0.00057 0.00009 0.00009 0.00032 0.00030 0.00029 0.00027 0.00025 0.00024 0.00024 0.00021 0.00021 -0.00001 -0.00010 0.00003 -0.00006 0.00001 -0.00008 -0.00033 -0.00030 -0.00026 -0.00023 -0.00031 -0.00028 -0.00026 -0.00025 -0.00026 -0.00025 -0.00019 -0.00018 0.00028 0.00035 0.00038 0.00044 -0.00204 -0.00172 -0.00205 -0.00213 -0.00182 -0.00215 0.00012 -0.00001 0.00011 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00024 0.00026 0.00020 0.00023 -0.00010 -0.00011 0.00004 0.00003 -0.00040 -0.00036 -0.00045 -0.00042 0.00017 0.00014 0.00015 0.00011 0.00000 0.00005 0.00001 0.00005 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00003 -0.00003 -0.00007 -0.00013 -0.00007 -0.00005 0.00001 0.00025 0.00008 0.00010 -0.00004 0.00000 -0.00002 0.00028 0.00006 -0.00003 -0.00006 0.00001 -0.00006 0.00001 -0.00002 0.00005 -0.00002 0.00006 0.00004 0.00003 0.00001 0.00004 0.00002 -0.00004 -0.00004 0.00001 -0.00004 0.00004 0.00000 0.00000 -0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00009 0.00013 -0.00014 -0.00018 0.00007 0.00004 0.00004 0.00000 -0.00011 -0.00005 0.00009 -0.00012 0.00001 0.00012 -0.00006 -0.00009 0.00013 -0.00002 -0.00009 0.00011 0.00011 -0.00007 -0.00004 0.00000 0.00007 -0.00007 0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00003 0.00002 0.00006 -0.00007 -0.00008 -0.00002 0.00008 -0.00015 0.00005 0.00014 0.00003 0.00001 -0.00004 -0.00006 0.00006 0.00000 0.00003 -0.00005 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00004 -0.00004 -0.00011 -0.00006 -0.00008 0.00006 0.00015 0.00003 -0.00014 0.00012 -0.00010 0.00018 -0.00001 -0.00007 -0.00068 -0.00077 -0.00064 0.00029 0.00038 -0.00286 -0.00272 -0.00297 -0.00046 -0.00036 -0.00021 -0.00019 -0.00015 0.00148 0.00174 0.00202 0.00180 0.00188 0.00006 0.00005 0.00089 0.00080 0.00088 0.00088 0.00079 0.00087 0.00089 0.00080 0.00088 -0.00005 -0.00013 -0.00004 -0.00012 -0.00013 -0.00021 0.00005 -0.00005 0.00002 -0.00007 0.00015 0.00005 -0.00082 -0.00056 -0.00065 -0.00039 -0.00057 -0.00031 0.00062 0.00036 0.00071 0.00045 -0.00213 -0.00186 -0.00207 -0.00222 -0.00195 -0.00216 0.00025 0.00016 0.00002 -0.00007 -0.00023 -0.00030 0.00006 -0.00001 -0.00032 0.00011 -0.00021 0.00022 -0.00006 -0.00004 0.00003 0.00005 -0.00077 -0.00075 -0.00049 -0.00048 0.00042 0.00040 0.00001 -0.00001 -0.00005 -0.00001 0.00003 0.00006 -0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00002 0.00000 -0.00001 2.86756 2.66928 2.75655 1.87403 2.59614 2.77929 2.64249 2.80147 2.64937 1.87374 2.41459 3.06877 2.85468 2.87038 2.85870 2.09705 2.60357 2.85380 2.64657 2.65945 2.59052 2.65968 2.83966 2.77329 2.06663 2.08817 2.08193 2.09149 2.68027 2.06666 2.66951 2.67790 2.06902 2.06800 2.08865 2.07572 2.08978 2.08880 2.07701 2.08156 1.86502 1.90721 2.05909 2.10645 1.91436 1.82903 1.89356 1.88434 1.93306 1.91225 2.00273 1.99287 1.93909 1.90440 1.79569 1.88383 1.94611 2.11658 2.04101 2.12556 1.90121 2.28164 2.09988 1.94950 2.20772 2.12513 2.00453 2.13860 2.14002 2.04186 2.11313 2.12337 2.12956 2.14123 2.01161 1.95721 1.93047 1.92286 1.91798 1.85737 1.87483 2.05786 2.10789 2.11722 2.13503 2.09872 2.04942 2.13349 2.10598 2.04269 2.11750 2.08990 2.07577 2.10162 2.06705 2.11447 1.92449 1.83178 1.93062 1.92524 1.92395 1.92601 1.93678 1.93547 1.81415 1.90776 1.92258 1.94598 0.20968 2.27527 -1.82758 -0.12548 3.00879 -1.34919 2.91281 0.76015 3.02944 -0.06876 -1.04796 -3.12117 1.08475 -2.58994 0.65538 0.84163 -1.28224 2.90779 -0.04891 3.08771 -2.32133 -0.21816 1.84112 1.92323 -2.25678 -0.19750 -0.30336 1.79981 -2.42410 2.33421 -0.81649 -1.95053 1.18195 0.22557 -2.92514 0.82425 -2.35837 -1.15821 1.94235 2.93796 -0.24467 2.29251 -0.88229 0.15280 -3.02201 -1.86212 1.24626 -3.12327 -0.08606 0.02788 3.06509 -0.54863 -2.69635 1.51666 2.58380 0.43608 -1.63410 -0.02592 3.12301 -3.13836 0.01057 -3.10997 0.05375 -0.00477 -3.12423 -3.06852 0.02857 0.12051 -3.06559 -0.00968 3.13675 3.12401 -0.01274 -0.11253 2.98062 3.13767 -0.05236 3.12861 0.03465 0.02844 -3.06553 0.00190 -3.13437 3.12123 -0.01503 -3.12732 0.00377 0.00954 3.14063 -0.00447 -3.13527 3.13184 0.00103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000017 0.008299 0.001293 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.620376e-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 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 12 13 14 14 15 15 15 16 16 17 19 19 20 21 21 21 22 22 22 7 12 8 29 11 21 13 22 17 35 18 8 9 11 10 23 13 15 12 16 14 17 18 18 24 25 26 27 19 28 20 20 30 31 32 33 34 36 37 38 1.5175 1.4126 1.4587 0.9917 1.3738 1.4706 1.3983 1.4824 1.402 0.9915 1.2778 1.6238 1.5106 1.519 1.5128 1.1097 1.3778 1.5102 1.4005 1.4073 1.3709 1.4074 1.5027 1.4675 1.0936 1.105 1.1017 1.1068 1.4184 1.0936 1.4127 1.4171 1.0949 1.0943 1.1053 1.0984 1.1059 1.1053 1.0991 1.1015 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 8 11 13 17 1 1 1 8 8 9 2 2 2 7 7 10 7 7 13 8 8 12 3 3 7 1 1 10 4 4 9 11 11 18 9 9 9 25 25 26 10 10 19 5 5 12 6 6 13 16 16 20 17 17 19 3 3 3 32 32 33 4 4 4 36 36 37 1 2 3 4 5 7 7 7 7 7 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 12 29 21 22 35 8 9 11 9 11 11 7 10 23 10 23 23 13 15 15 12 16 16 7 14 14 10 17 17 9 18 18 18 24 24 25 26 27 26 27 27 19 28 28 12 20 20 13 14 14 20 30 30 19 31 31 32 33 34 33 34 34 36 37 38 37 38 38 106.8532 109.2676 117.985 120.7011 109.6807 104.7931 108.4912 107.9649 110.7629 109.5664 114.7429 114.19 111.101 109.107 102.8885 107.9406 111.4968 121.2723 116.9467 121.7789 108.925 130.7322 120.3162 111.6984 126.4894 121.7651 114.8499 122.5353 122.6134 116.9891 121.0738 121.6619 122.0136 122.6801 115.2606 112.145 110.6087 110.1674 109.9009 106.4166 107.4123 117.9052 120.7723 121.3099 122.3319 120.2444 117.4231 122.2384 120.6664 117.0362 121.3242 119.7422 118.9329 120.4141 118.4309 121.1522 110.2715 104.9571 110.6209 110.3046 110.2255 110.3507 110.9773 110.8873 103.9486 109.2964 110.1562 111.5005 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 12 12 12 7 7 29 29 29 21 21 11 11 11 22 22 13 13 13 35 35 1 1 1 9 9 9 11 11 11 1 1 8 8 11 11 1 1 8 8 9 9 2 2 7 7 23 23 7 7 15 15 7 7 7 13 13 13 8 8 16 16 8 8 12 12 3 3 7 7 1 1 10 10 4 4 9 9 11 11 24 24 10 10 28 28 5 5 12 12 16 16 30 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 7 7 7 12 12 8 8 8 11 11 21 21 21 13 13 22 22 22 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 13 13 13 13 15 15 15 15 15 15 12 12 12 12 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 9 11 10 17 7 10 23 7 14 32 33 34 9 18 36 37 38 12 20 2 10 23 2 10 23 2 10 23 13 15 13 15 13 15 3 14 3 14 3 14 12 16 12 16 12 16 4 18 4 18 25 26 27 25 26 27 1 17 1 17 19 28 19 28 18 24 18 24 5 20 5 20 6 14 6 14 6 13 6 13 20 30 20 30 19 31 19 31 17 31 17 12.0523 130.4071 -104.6761 -7.206 172.369 -77.1391 167.0473 43.7237 173.6005 -3.9189 -60.0317 -178.8193 62.1599 -148.4777 37.4508 48.1059 -73.5702 166.4966 -2.8063 176.9098 -133.0536 -12.5458 105.4378 110.1426 -129.3495 -11.3659 -17.4324 103.0755 -138.9409 133.7431 -46.7739 -111.7553 67.7276 12.9312 -167.5859 47.2233 -135.1223 -66.3618 111.2927 168.3242 -14.0213 131.3984 -50.5195 8.792 -173.1259 -106.6588 71.4233 -178.9855 -4.9513 1.5567 175.5909 -31.3121 -154.3827 87.0167 148.168 25.0974 -93.5032 -1.4993 178.926 -179.8158 0.6095 -178.1752 3.097 -0.2769 -179.0047 -175.7946 1.6306 6.9165 -175.6584 -0.5514 179.7249 178.9908 -0.7329 -6.4039 170.82 179.8038 -2.9723 179.2324 1.9623 1.6287 -175.6414 0.1113 -179.5853 178.8319 -0.8648 -179.1815 0.2167 0.5482 179.9465 -0.2577 -179.6394 179.4413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.1675999999998 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288.1675999999998 AuxInfo=1/0/N:15,21,22,19,16,20,14,9,10,17,18,11,13,12,8,7,5,6,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:38OOOOOO1CCC3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s3s7;s1s10;s4s9;s11;s9;s10;s5s12;s6s13s14;s16;s17s19;s3;s4;s8;s14;s15;s15;s15;s16;s2;s19;s20;s21;s21;s21;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.660005 0.000000 2.726711 2.994080 0.000000 4.704727 5.375731 5.630264 0.000000 2.916982 5.891102 4.596625 7.410419 0.000000 5.410526 5.212566 4.834450 2.911120 8.187842 0.000000 1.517483 2.589550 2.395332 3.775858 4.388863 4.229756 0.000000 2.489519 1.458740 3.002091 4.725630 4.819403 5.237147 1.623778 0.000000 2.457378 3.558289 3.743324 2.366888 5.281136 3.678529 1.510596 2.580242 0.000000 2.370577 2.450590 3.249431 5.929036 3.750976 6.534222 2.453778 1.512790 3.611763 0.000000 2.455981 2.763897 1.373813 4.274055 5.024300 3.635032 1.518952 2.568246 2.551440 3.358356 0.000000 1.412589 3.493254 3.092438 5.841112 2.461109 6.541991 2.353953 2.371559 3.490037 1.400518 3.262471 0.000000 3.623505 4.171172 4.245073 1.398306 6.470165 2.437028 2.518129 3.586855 1.377779 4.811963 2.883002 4.751579 0.000000 3.628140 3.510551 2.450820 3.820286 6.268870 2.387293 2.525635 3.570367 2.896776 4.619677 1.370858 4.587799 2.533071 0.000000 2.896867 4.453368 4.938686 2.808138 5.222714 4.959683 2.574884 3.200667 1.510160 3.894466 3.918605 3.691277 2.523964 4.401823 0.000000 3.680708 3.143760 4.284272 7.229294 4.271551 7.820891 3.846652 2.654689 4.960291 1.407292 4.624235 2.435502 6.149814 5.874895 5.091790 0.000000 2.472787 4.746162 4.026807 7.065524 1.402008 7.812613 3.707059 3.723776 4.767206 2.463124 4.466029 1.407410 6.036835 5.804286 4.767041 2.869607 0.000000 4.157182 4.173145 3.782296 2.526312 6.976381 1.277757 2.952806 4.034322 2.515893 5.284980 2.483129 5.268185 1.502659 1.467545 3.915434 6.598145 6.550973 0.000000 4.188038 4.475069 4.991090 8.250523 3.736910 8.914610 4.784120 3.887191 5.922228 2.420856 5.533174 2.778402 7.187802 6.866013 5.908963 1.418357 2.455716 7.662231 0.000000 3.730523 5.130810 4.890687 8.184283 2.440583 8.915939 4.735232 4.304217 5.848237 2.813883 5.474691 2.409938 7.145045 6.841904 5.777601 2.471764 1.412669 7.647308 1.417062 0.000000 4.154268 3.898735 1.470603 6.570811 5.718764 5.131337 3.770170 4.296945 4.984884 4.572330 2.438459 4.486225 5.202708 2.886952 6.294680 5.421459 5.257258 4.353969 6.069521 6.003965 0.000000 6.069909 6.127620 6.615249 1.482419 8.846262 2.829824 4.974094 5.750550 3.678430 7.092458 5.243273 7.161711 2.503893 4.493023 4.169995 8.338615 8.441445 3.043973 9.462643 9.511555 7.366632 0.000000 3.103025 2.102169 4.052635 4.419172 5.412944 5.422383 2.231184 1.109703 2.537973 2.179525 3.400574 3.039700 3.534481 4.183808 2.765892 3.091030 4.329805 4.286410 4.344016 4.843036 5.338121 5.385591 0.000000 4.527179 4.140075 2.784553 4.680391 6.965824 2.588442 3.536776 4.459435 3.987136 5.432529 2.166605 5.413663 3.501367 1.093605 5.491318 6.600258 6.547723 2.172421 7.559256 7.542284 2.625411 5.144319 5.144342 0.000000 2.849579 4.166792 5.020086 3.810228 4.869033 5.789306 2.706364 2.807222 2.181658 3.239388 4.205043 3.207248 3.389806 4.930471 1.104990 4.266574 4.218764 4.669519 5.054921 5.038877 6.448143 5.085591 2.235991 6.017663 0.000000 3.982860 5.062447 5.838441 2.425040 6.293631 5.012191 3.471325 3.956659 2.159987 4.809585 4.702488 4.753499 2.670321 4.946902 1.101699 5.933002 5.833709 4.164344 6.822012 6.783052 7.130614 3.596001 3.306401 6.011967 1.806520 0.000000 2.893329 5.278569 5.237022 3.239465 4.815813 5.411405 3.063381 3.954488 2.158255 4.372161 4.316886 3.812936 3.074139 4.836553 1.106790 5.574839 4.655058 4.398955 6.173936 5.789209 6.589463 4.682044 3.695563 5.891171 1.771234 1.780026 0.000000 4.549963 3.056843 4.835692 7.584477 5.364948 8.090995 4.416804 2.961706 5.446973 2.179753 5.116477 3.430067 6.532571 6.249528 5.617627 1.093623 3.963081 6.931031 2.195429 3.466523 5.849089 8.557922 3.227252 6.928882 4.773138 6.331197 6.251713 0.000000 4.223114 0.991719 3.552174 4.943919 6.694973 4.687915 2.908986 2.016474 3.508663 3.297785 3.012114 4.281309 3.840962 3.383044 4.472082 4.027259 5.602700 3.787246 5.396441 6.055903 4.328396 5.495749 2.275144 3.993417 4.326574 4.890244 5.401720 3.836634 0.000000 5.282859 5.240038 5.934338 9.263426 4.608001 9.913742 5.832408 4.813645 6.957809 3.417615 6.540151 3.873171 8.213821 7.857215 6.900768 2.179749 3.438422 8.674550 1.094878 2.169796 6.904853 10.441255 5.197578 8.509979 5.990231 7.766651 7.189581 2.529936 6.144374 0.000000 4.623275 6.204753 5.772495 9.142527 2.651562 9.899012 5.747859 5.395554 6.831425 3.908175 6.438445 3.399603 8.131616 7.804678 6.687500 3.466396 2.159918 8.634989 2.193191 1.094338 6.791292 10.503063 5.917591 8.468194 5.955047 7.692453 6.584788 4.377278 7.139996 2.512958 0.000000 4.804040 3.653654 2.123835 6.633429 6.619844 4.932355 4.103061 4.393724 5.221609 4.898496 2.744297 5.094659 5.283306 2.885146 6.603732 5.674689 6.002514 4.292214 6.496921 6.646737 1.105293 7.245459 5.363184 2.447348 6.754302 7.333971 7.052494 5.906144 3.911577 7.273439 7.498159 0.000000 4.555358 4.377297 2.050128 7.540523 5.575897 6.226115 4.437898 4.775741 5.783858 4.727449 3.305488 4.612242 6.160098 3.950534 6.981096 5.352181 5.131225 5.412883 5.797158 5.703860 1.098420 8.402037 5.870241 3.720340 7.008573 7.888357 7.226390 5.801962 4.964400 6.534145 6.378203 1.808533 0.000000 4.495031 4.776700 2.128649 6.531927 6.035058 4.879093 4.186496 5.030660 5.204789 5.373638 2.764760 5.079134 5.241063 2.870775 6.551571 6.339435 5.803318 4.258366 6.932114 6.702228 1.105876 7.291855 6.019421 2.396566 6.863730 7.357137 6.725532 6.841430 5.099924 7.814115 7.437785 1.813775 1.809519 0.000000 2.434852 5.797923 4.241774 6.710563 0.991539 7.460593 3.939982 4.690980 4.709125 3.898008 4.512801 2.502275 5.803865 5.655027 4.735276 4.701854 1.971070 6.290193 4.425735 3.259843 5.372356 8.150377 5.288024 6.357103 4.583790 5.802142 4.231074 5.777307 6.513762 5.384864 3.614457 6.304415 5.378340 5.543931 0.000000 6.263352 5.664174 6.567605 2.143024 9.125258 2.915641 4.993085 5.494410 3.848067 6.931132 5.224723 7.213176 2.751772 4.470530 4.437597 8.086730 8.560048 3.122645 9.308770 9.519477 7.274391 1.105340 5.076555 5.083016 5.191749 3.874643 5.156410 8.169870 4.910229 10.233769 10.555541 7.005287 8.303906 7.324393 8.508536 0.000000 6.480471 6.618411 6.735180 2.137148 9.240350 2.358432 5.405910 6.343905 4.240258 7.678898 5.396035 7.663398 2.915549 4.432525 4.934994 8.971926 8.924799 2.981016 10.075162 10.058671 7.306105 1.099102 6.135714 4.890948 5.906803 4.498836 5.328121 9.227435 5.993474 11.079871 11.035965 7.175383 8.377548 7.085113 8.479683 1.797979 0.000000 6.721781 6.961631 7.558320 2.048938 9.387753 3.900209 5.741982 6.467173 4.329427 7.752101 6.185524 7.793625 3.338979 5.530639 4.470383 8.966966 9.024188 4.092736 10.057217 10.086074 8.387609 1.101521 5.967780 6.220733 5.375066 3.682903 4.898326 9.187976 6.340990 11.022132 11.052257 8.304418 9.404231 8.314781 8.696279 1.809480 1.819019 0.000000 0.5152173 0.1923216 0.1741503 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= 244 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 12005 LenP2D= 38522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.65D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1068.81770290675 -1068.93582429976 -0.118121393017 -1069.00725935703 -0.071435057269 -1066.92194328888 2.085316068154 -1068.96579994250 -2.043856653624 -1069.18566521336 -0.219865270854 -1069.19915059606 -0.013485382703 -1069.20232594058 -0.003175344518 -1069.20307341905 -0.000747478473 -1069.20307867956 -0.000005260508 -1069.20304639116 0.000032288397 -1069.20304611055 0.000000280611 -1069.20304694561 -0.000000835056 -1069.20304704049 -0.000000094879 -1069.20304714210 -0.000000101613 -1069.20304715205 -0.000000009946 -1069.20304715216 -0.000000000113 -1069.20304715210 0.000000000064 -1069.20304715217 -0.000000000076 -1069.20304715 19 1.065948953769e+03 -6.325382016090e+03 2.277759915410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429059. IVT= 212666 IEndB= 212666 NGot= 2818572288 MDV= 2310240242 LenX= 2310240242 LenY= 2310176297 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.04223309e-01 7.64913980e-01 2.01109524e-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 8 8 8 8 8 8 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 1 -0.010214932 -0.005132546 -0.023561842 0.007255359 -0.014478183 0.015852728 0.012814685 0.026283636 0.013691142 0.006292307 -0.000069954 -0.026151639 0.012708024 -0.005511123 -0.029358028 -0.061607816 -0.014507206 0.010116746 -0.042997865 0.002889345 -0.007501021 0.010258161 0.003858105 -0.006532144 0.016747600 0.013766156 -0.007657077 0.006531637 0.001201223 0.004171315 0.015276327 0.009316846 0.013269409 0.013304843 0.004385118 0.016866966 0.007486187 -0.020951649 0.002737453 -0.019852905 0.009926759 -0.001785745 -0.005712976 -0.002902573 0.000353200 0.002296103 0.005248492 0.014546606 0.009002590 0.002810124 0.013166859 0.041501833 -0.001767038 -0.006398021 0.008354299 0.000223333 -0.000842901 0.013028283 0.001889821 0.004097526 0.011333640 -0.034457831 -0.020180395 -0.021650976 0.019370260 0.018211413 -0.008217700 0.010535316 -0.004217859 -0.002732358 -0.005899484 0.001089658 0.007041532 0.004819865 0.004711561 -0.006748872 -0.000690947 -0.000106868 0.006707539 -0.001914907 -0.002411229 -0.001702005 -0.000020962 0.006440785 -0.017077031 -0.002110448 0.009870402 0.005022608 0.000355426 0.002117579 0.002795969 -0.000980672 -0.005331206 -0.006945273 -0.005306184 -0.001887689 0.005383118 -0.002008196 0.002516679 -0.003334578 0.002514368 -0.005216212 -0.013128907 -0.003468148 -0.012354740 0.006679556 0.005505783 0.004829840 -0.001805514 -0.004639127 0.006234725 -0.004092494 0.001917203 -0.003397978 0.061607816 0.013204861 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1069.24710499069 -1069.24732938905 -0.000224398356 -1069.24731947486 0.000009914192 -1069.24733096979 -0.000011494929 -1069.24709111256 0.000239857227 -1069.24709062113 0.000000491428 -1069.24709177807 -0.000001156940 -1069.24709193251 -0.000000154443 -1069.24709223228 -0.000000299764 -1069.24709223851 -0.000000006235 -1069.24709223898 -0.000000000464 -1069.24709223906 -0.000000000085 -1069.24709223907 -0.000000000012 -1069.24709224 13 1.064311348756e+03 -6.243919064463e+03 2.238564879347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429059. IVT= 212666 IEndB= 212666 NGot= 2818572288 MDV= 2310240242 LenX= 2310240242 LenY= 2310176297 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.821999 -18.807162 -18.792727 -18.790675 -18.785111 -18.750873 -10.000170 -9.996843 -9.994065 -9.988122 -9.971725 -9.970025 -9.965674 -9.962749 -9.939804 -9.932938 -9.918931 -9.916784 -9.908321 -9.908213 -9.907404 -9.897567 -1.007355 -0.986140 -0.968236 -0.966746 -0.953503 -0.937518 -0.789861 -0.779658 -0.722467 -0.718151 -0.691440 -0.672199 -0.664539 -0.648555 -0.618350 -0.601560 -0.562651 -0.551529 -0.541762 -0.539910 -0.504068 -0.494089 -0.485691 -0.476663 -0.466663 -0.449809 -0.435233 -0.428069 -0.423208 -0.409214 -0.405602 -0.398947 -0.391142 -0.384660 -0.380231 -0.373474 -0.370815 -0.365722 -0.359736 -0.348838 -0.343453 -0.342046 -0.338728 -0.319777 -0.318027 -0.310833 -0.307739 -0.305340 -0.299321 -0.292302 -0.282047 -0.269224 -0.248200 -0.227432 -0.211609 -0.205953 -0.196920 -0.187205 -0.108668 -0.045279 -0.032838 -0.021961 0.003706 0.025338 0.033230 0.037666 0.047535 0.072239 0.079033 0.083286 0.094848 0.103357 0.109788 0.118212 0.124848 0.128098 0.134752 0.140405 0.144635 0.152554 0.156470 0.156664 0.160000 0.165246 0.171300 0.177175 0.179810 0.183755 0.189964 0.200127 0.206824 0.211673 0.220662 0.226193 0.234818 0.235779 0.240592 0.247379 0.249047 0.258072 0.263032 0.267244 0.272445 0.286279 0.288775 0.301047 0.306185 0.308810 0.315405 0.320977 0.325449 0.333833 0.344764 0.356435 0.357199 0.363009 0.371605 0.376534 0.381390 0.386380 0.391730 0.401520 0.406200 0.412757 0.413739 0.419399 0.429863 0.431430 0.436790 0.446640 0.463820 0.469143 0.480719 0.495399 0.511779 0.515185 0.522163 0.525608 0.531821 0.544122 0.546757 0.559444 0.566140 0.585328 0.608334 0.616904 0.630163 0.639218 0.664849 0.671291 0.684375 0.697854 0.709516 0.721935 0.729578 0.741043 0.759273 0.781649 0.785397 0.802821 0.817374 0.839432 0.847727 0.858205 0.867385 0.873443 0.882666 0.902694 0.913187 0.915188 0.931006 0.940293 0.955496 0.964672 0.983351 0.988175 1.000632 1.011643 1.025899 1.045495 1.054736 1.066342 1.074430 1.096501 1.104294 1.109790 1.126546 1.131493 1.138000 1.160314 1.171756 1.196510 1.216228 1.233587 1.237071 1.248922 1.291355 1.303091 1.319320 1.403449 1.413128 1.448229 1.697896 1.728725 1.729958 1.753375 1.822808 1.869604 22.267582 22.353968 22.499627 22.515221 22.543030 22.545619 22.560328 22.576196 22.618298 22.628868 22.665556 22.675757 22.685150 22.708670 22.778247 22.789658 41.506569 41.520592 41.541762 41.545891 41.577956 41.594356 29.115354 29.116222 29.117086 29.116998 29.117685 29.117237 15.957205 15.955132 15.955352 15.958505 15.954846 15.955429 15.957881 15.952277 15.958623 15.953677 15.952321 15.952054 15.955067 15.955089 15.956559 15.955516 2.458439 2.478813 2.495472 2.591299 2.581709 2.681067 1.616570 1.678903 1.680516 1.739194 1.706842 1.779643 1.681461 1.564028 1.609125 1.765339 1.715850 1.679098 1.731134 1.556003 1.699621 1.376799 1.580268 1.784167 1.617131 1.389648 1.381304 1.323510 1.520047 1.375778 1.288188 1.485432 1.463488 1.466006 1.338622 1.443137 1.203798 1.704345 1.462977 1.679470 1.548025 1.640189 1.530440 1.683772 1.915914 2.161959 2.069618 1.972996 1.889575 2.011910 1.490281 2.102706 2.227100 1.873042 1.551741 2.148469 2.079398 1.898181 2.034425 1.537894 1.688382 1.714012 2.097594 1.719805 1.787394 2.035603 1.912316 1.934953 1.428284 1.372030 1.845307 1.649915 1.657105 1.370498 1.493223 1.486200 1.490323 1.410663 1.587713 1.447874 1.288216 1.506425 2.077348 2.125874 1.757077 1.851760 1.508460 1.702837 1.436918 1.900488 1.469408 1.742656 1.176529 1.335738 1.625566 1.623931 1.386277 1.456725 1.786235 2.229469 1.673815 1.497199 1.750362 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57.406455 57.404353 57.410147 57.396299 57.397903 57.397725 57.402685 57.395203 57.401482 57.392101 57.388055 105.847258 105.845060 105.841641 105.843326 105.838970 105.838335 1.064311348756D+03 PT8430.800S 2017-07-22T23:12:43.000+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 O O O O O O 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 H -0.302354 -0.390050 -0.236828 -0.224789 -0.411065 -0.182896 -0.029035 -0.301611 0.396436 0.357882 0.537163 0.034786 -0.121864 -0.586424 -0.841882 -0.430279 0.169389 0.063490 -0.201968 -0.354928 -0.546723 -0.553750 0.250388 0.279949 0.227877 0.271367 0.268348 0.259604 0.353250 0.233493 0.255376 0.221880 0.248582 0.225205 0.371200 0.209143 0.242089 0.239549 0.00000 -18.75087 -10.00017 -9.99684 -9.99407 -9.98812 -9.97172 -9.97003 -9.96567 -9.96275 -9.93980 -9.93294 -9.91893 -9.91678 -9.90832 -9.90821 -9.90740 -9.89757 -1.00736 -0.98614 -0.96824 -0.96675 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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 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1.17435 0.81411 0.75046 0.54945 0.92009 0.78512 0.91791 0.13649 0.25251 0.04190 1.17435 0.81428 0.75054 0.69634 0.98183 0.68166 0.97203 0.21999 0.06223 0.17766 1.17439 0.81430 0.75190 0.68177 0.72707 0.98533 0.90834 0.08927 0.19923 0.17221 0.51433 0.23494 0.50802 0.21946 0.51082 0.26670 0.50583 0.23620 0.50348 0.23845 0.51395 0.23222 0.48728 0.15930 0.51544 0.25745 0.51064 0.23822 0.51000 0.25435 0.51194 0.23290 0.51031 0.25854 0.47760 0.14620 0.51309 0.27534 0.50861 0.22303 0.51431 0.26242 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 O O O O O O 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 H -0.307590 -0.419326 -0.220471 -0.282370 -0.433360 -0.255461 -0.036728 -0.299479 0.336919 0.364025 0.474851 0.080569 -0.029799 -0.567184 -0.804770 -0.429964 0.153854 0.109108 -0.204306 -0.342387 -0.530920 -0.503805 0.250726 0.272525 0.222478 0.257970 0.258064 0.253826 0.353414 0.227113 0.251134 0.235646 0.255154 0.231148 0.376200 0.211567 0.268361 0.223268 0.00000 -7.37609962e-02 -1.49620966e-01 9.17341813e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1875 -0.3803 2.3317 2.3699 -139.4495 -114.4539 -125.7138 -6.4899 -0.7513 4.7177 -12.9104 12.0852 0.8252 -6.4899 -0.7513 4.7177 34.9884 -96.8424 35.0154 -20.0505 37.4194 56.4072 -20.4759 -8.2070 9.0927 -0.2460 -5728.8079 -1521.2686 -925.8209 -206.3921 131.7233 24.2770 61.3417 45.6930 75.5974 -1299.5497 -1205.9515 -468.2383 65.9573 -4.7141 33.7853 0 -1069.2470922 7.246E-9 2.843E-5 -9.598565,8.9850231,0.6135419,-4.8250985,-0.5585911,3.5075213 C01 [X(C16H16O6)] -0.073761 -0.149621 0.9173418 @ 0.000064935 0.000008002 0.000034543 -0.000041251 -0.000030938 -0.000068635 0.000046471 0.000052985 0.000005598 0.000046983 0.000028836 -0.000025603 -0.000019315 -0.000003649 0.000033461 0.000021046 -0.000017991 -0.000002989 -0.000025840 0.000002493 -0.000037865 0.000025441 -0.000012241 0.000055804 -0.000026694 -0.000004468 -0.000000982 -0.000000597 0.000010077 -0.000014700 -0.000031591 -0.000022767 -0.000021296 -0.000116262 -0.000021980 -0.000004673 0.000000755 0.000016760 0.000021814 0.000062876 0.000016980 -0.000023209 0.000014570 -0.000008190 -0.000034288 0.000021881 -0.000005127 0.000011776 0.000085955 0.000008555 -0.000051553 -0.000036087 0.000000370 0.000022495 -0.000003547 0.000003186 0.000030852 -0.000023126 -0.000001092 -0.000034182 -0.000049432 -0.000074284 0.000016087 -0.000049399 -0.000023233 -0.000033923 -0.000023591 0.000021005 -0.000011474 -0.000021502 -0.000010437 0.000006693 0.000006540 0.000005442 0.000027117 -0.000010528 0.000013991 0.000025969 0.000003509 -0.000001430 0.000017738 0.000002511 -0.000002278 0.000006649 0.000031319 0.000012457 0.000036893 0.000006515 -0.000007006 -0.000001599 0.000006652 -0.000000583 0.000002272 0.000015654 -0.000003509 -0.000009342 0.000010592 -0.000000976 -0.000011962 -0.000004945 0.000015005 -0.000010793 -0.000000497 0.000009432 -0.000013181 0.000004199 -0.000010249 0.000020868 -0.000015070 0.000022692 0.000030243 0.000020869 0.000014160 0.000005377 288.1675999999998 AuxInfo=1/0/N:15,21,22,19,16,20,14,9,10,17,18,11,13,12,8,7,5,6,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:38OOOOOO1CCC3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s3s7;s1s10;s4s9;s11;s9;s10;s5s12;s6s13s14;s16;s17s19;s3;s4;s8;s14;s15;s15;s15;s16;s2;s19;s20;s21;s21;s21;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000148601 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.1675999999998 0 1 AuxInfo=1/0/N:15,21,22,19,16,20,14,9,10,17,18,11,13,12,8,7,5,6,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:38OOOOOO1CCC3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s3s7;s1s10;s4s9;s11;s9;s10;s5s12;s6s13s14;s16;s17s19;s3;s4;s8;s14;s15;s15;s15;s16;s2;s19;s20;s21;s21;s21;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26482.inp" -scrdir="/scratch/" chk=000148601-Freq.chk nprocshared=8 mem=21GB #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 000148601 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 16 16 16 16 16 16 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 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 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 (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| 0.000204 0.000067 0.067084 0.018488 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.902941e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1871.7957645327 252 592 252 80 80 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 38 38 38 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 0 288.1675999999998 AuxInfo=1/0/N:15,21,22,19,16,20,14,9,10,17,18,11,13,12,8,7,5,6,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:38OOOOOO1CCC3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s3s7;s1s10;s4s9;s11;s9;s10;s5s12;s6s13s14;s16;s17s19;s3;s4;s8;s14;s15;s15;s15;s16;s2;s19;s20;s21;s21;s21;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.660004 0.000000 2.726711 2.994080 0.000000 4.704727 5.375731 5.630264 0.000000 2.916982 5.891101 4.596625 7.410419 0.000000 5.410527 5.212566 4.834450 2.911120 8.187842 0.000000 1.517484 2.589550 2.395331 3.775858 4.388863 4.229756 0.000000 2.489519 1.458739 3.002090 4.725630 4.819404 5.237147 1.623778 0.000000 2.457378 3.558288 3.743323 2.366888 5.281136 3.678529 1.510596 2.580242 0.000000 2.370577 2.450589 3.249432 5.929036 3.750977 6.534223 2.453779 1.512791 3.611763 0.000000 2.455981 2.763897 1.373813 4.274055 5.024299 3.635032 1.518951 2.568246 2.551440 3.358356 0.000000 1.412589 3.493253 3.092438 5.841112 2.461108 6.541992 2.353954 2.371560 3.490037 1.400519 3.262470 0.000000 3.623505 4.171172 4.245072 1.398306 6.470165 2.437028 2.518129 3.586854 1.377779 4.811963 2.883002 4.751579 0.000000 3.628140 3.510552 2.450820 3.820286 6.268870 2.387293 2.525635 3.570367 2.896776 4.619678 1.370859 4.587800 2.533071 0.000000 2.896867 4.453368 4.938686 2.808138 5.222713 4.959684 2.574884 3.200668 1.510161 3.894465 3.918605 3.691277 2.523965 4.401823 0.000000 3.680707 3.143760 4.284272 7.229294 4.271550 7.820891 3.846653 2.654689 4.960291 1.407292 4.624234 2.435502 6.149813 5.874896 5.091790 0.000000 2.472787 4.746162 4.026807 7.065524 1.402007 7.812613 3.707060 3.723777 4.767206 2.463124 4.466029 1.407410 6.036835 5.804287 4.767041 2.869607 0.000000 4.157182 4.173145 3.782295 2.526312 6.976380 1.277757 2.952806 4.034322 2.515893 5.284980 2.483129 5.268185 1.502658 1.467544 3.915434 6.598145 6.550973 0.000000 4.188038 4.475069 4.991090 8.250524 3.736910 8.914610 4.784121 3.887191 5.922228 2.420856 5.533174 2.778402 7.187802 6.866013 5.908963 1.418357 2.455716 7.662231 0.000000 3.730523 5.130809 4.890687 8.184283 2.440582 8.915939 4.735232 4.304217 5.848236 2.813883 5.474690 2.409937 7.145045 6.841904 5.777601 2.471763 1.412668 7.647308 1.417062 0.000000 4.154269 3.898735 1.470604 6.570811 5.718765 5.131337 3.770170 4.296945 4.984883 4.572331 2.438460 4.486226 5.202708 2.886952 6.294680 5.421460 5.257259 4.353968 6.069521 6.003965 0.000000 6.069909 6.127620 6.615249 1.482419 8.846262 2.829823 4.974094 5.750549 3.678430 7.092458 5.243273 7.161712 2.503893 4.493023 4.169996 8.338615 8.441445 3.043974 9.462643 9.511555 7.366632 0.000000 3.103025 2.102169 4.052635 4.419173 5.412943 5.422383 2.231184 1.109702 2.537973 2.179524 3.400573 3.039700 3.534481 4.183808 2.765892 3.091030 4.329805 4.286409 4.344015 4.843035 5.338121 5.385591 0.000000 4.527180 4.140075 2.784554 4.680391 6.965824 2.588442 3.536776 4.459435 3.987136 5.432529 2.166606 5.413664 3.501367 1.093605 5.491318 6.600258 6.547724 2.172420 7.559257 7.542284 2.625411 5.144318 5.144342 0.000000 2.849579 4.166791 5.020086 3.810228 4.869033 5.789305 2.706363 2.807222 2.181658 3.239388 4.205043 3.207248 3.389805 4.930471 1.104989 4.266573 4.218764 4.669518 5.054921 5.038877 6.448142 5.085591 2.235991 6.017663 0.000000 3.982860 5.062447 5.838442 2.425040 6.293631 5.012191 3.471325 3.956659 2.159988 4.809585 4.702489 4.753500 2.670321 4.946902 1.101700 5.933002 5.833710 4.164344 6.822013 6.783053 7.130615 3.596001 3.306401 6.011967 1.806520 0.000000 2.893329 5.278569 5.237022 3.239464 4.815813 5.411405 3.063382 3.954488 2.158255 4.372162 4.316886 3.812936 3.074139 4.836553 1.106790 5.574839 4.655058 4.398955 6.173937 5.789209 6.589463 4.682044 3.695563 5.891172 1.771234 1.780027 0.000000 4.549962 3.056843 4.835692 7.584477 5.364948 8.090995 4.416804 2.961706 5.446973 2.179752 5.116477 3.430067 6.532570 6.249528 5.617627 1.093623 3.963080 6.931031 2.195429 3.466522 5.849089 8.557922 3.227252 6.928883 4.773137 6.331197 6.251714 0.000000 4.223114 0.991719 3.552175 4.943919 6.694972 4.687915 2.908986 2.016474 3.508663 3.297785 3.012115 4.281309 3.840962 3.383045 4.472082 4.027259 5.602700 3.787246 5.396441 6.055902 4.328396 5.495749 2.275144 3.993418 4.326574 4.890244 5.401721 3.836633 0.000000 5.282858 5.240038 5.934338 9.263426 4.608000 9.913742 5.832409 4.813646 6.957809 3.417615 6.540151 3.873171 8.213821 7.857215 6.900768 2.179749 3.438422 8.674549 1.094877 2.169796 6.904854 10.441255 5.197578 8.509979 5.990231 7.766652 7.189581 2.529936 6.144374 0.000000 4.623275 6.204753 5.772495 9.142527 2.651561 9.899013 5.747860 5.395555 6.831425 3.908176 6.438444 3.399603 8.131617 7.804678 6.687501 3.466396 2.159918 8.634989 2.193191 1.094339 6.791292 10.503063 5.917591 8.468195 5.955048 7.692454 6.584789 4.377279 7.139996 2.512958 0.000000 4.804041 3.653654 2.123836 6.633429 6.619844 4.932356 4.103061 4.393724 5.221609 4.898496 2.744298 5.094660 5.283306 2.885146 6.603733 5.674689 6.002515 4.292214 6.496921 6.646737 1.105292 7.245459 5.363184 2.447348 6.754302 7.333972 7.052494 5.906145 3.911577 7.273440 7.498159 0.000000 4.555359 4.377297 2.050129 7.540524 5.575898 6.226116 4.437898 4.775741 5.783858 4.727450 3.305489 4.612242 6.160098 3.950535 6.981096 5.352181 5.131226 5.412883 5.797158 5.703861 1.098421 8.402038 5.870241 3.720341 7.008573 7.888358 7.226390 5.801962 4.964400 6.534145 6.378203 1.808533 0.000000 4.495032 4.776701 2.128650 6.531927 6.035058 4.879093 4.186496 5.030660 5.204789 5.373638 2.764760 5.079134 5.241063 2.870775 6.551572 6.339436 5.803319 4.258366 6.932114 6.702229 1.105876 7.291855 6.019421 2.396566 6.863730 7.357138 6.725532 6.841431 5.099925 7.814115 7.437785 1.813775 1.809520 0.000000 2.434852 5.797923 4.241774 6.710563 0.991539 7.460593 3.939982 4.690980 4.709125 3.898008 4.512800 2.502274 5.803865 5.655027 4.735276 4.701853 1.971070 6.290193 4.425735 3.259842 5.372356 8.150378 5.288024 6.357103 4.583790 5.802143 4.231075 5.777307 6.513762 5.384864 3.614457 6.304415 5.378340 5.543931 0.000000 6.263351 5.664173 6.567605 2.143024 9.125258 2.915641 4.993084 5.494409 3.848066 6.931131 5.224724 7.213176 2.751772 4.470530 4.437597 8.086730 8.560048 3.122646 9.308769 9.519476 7.274391 1.105340 5.076554 5.083016 5.191748 3.874642 5.156409 8.169870 4.910229 10.233768 10.555541 7.005287 8.303906 7.324393 8.508536 0.000000 6.480471 6.618411 6.735179 2.137148 9.240350 2.358432 5.405909 6.343904 4.240258 7.678897 5.396035 7.663397 2.915549 4.432524 4.934994 8.971926 8.924799 2.981016 10.075162 10.058670 7.306105 1.099102 6.135713 4.890948 5.906802 4.498836 5.328120 9.227434 5.993474 11.079870 11.035965 7.175383 8.377548 7.085113 8.479683 1.797979 0.000000 6.721781 6.961630 7.558320 2.048938 9.387753 3.900209 5.741982 6.467173 4.329428 7.752101 6.185525 7.793625 3.338979 5.530639 4.470384 8.966966 9.024188 4.092737 10.057217 10.086074 8.387610 1.101522 5.967781 6.220734 5.375066 3.682903 4.898326 9.187976 6.340990 11.022132 11.052258 8.304418 9.404232 8.314782 8.696279 1.809480 1.819019 0.000000 C16H16O6 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 0 288.1675999999998 AuxInfo=1/0/N:15,21,22,19,16,20,14,9,10,17,18,11,13,12,8,7,5,6,2,3,4,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:38OOOOOO1CCC3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s7;s8;s3s7;s1s10;s4s9;s11;s9;s10;s5s12;s6s13s14;s16;s17s19;s3;s4;s8;s14;s15;s15;s15;s16;s2;s19;s20;s21;s21;s21;s5;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5152173 0.1923216 0.1741503 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= 13530 NPrTT= 69888 LenC2= 12005 LenP2D= 38522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.65D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1068.88098728042 -1068.98360560322 -0.102618322803 -1068.98523066982 -0.001625066598 -1068.55846909686 0.426761572962 -1069.22080552050 -0.662336423637 -1069.24163178955 -0.020826269058 -1069.24673500497 -0.005103215418 -1069.24707591872 -0.000340913743 -1069.24709836581 -0.000022447097 -1069.24711132782 -0.000012962008 -1069.24711399125 -0.000002663433 -1069.24711294823 0.000001043023 -1069.24711440730 -0.000001459067 -1069.24711476153 -0.000000354232 -1069.24711492668 -0.000000165152 -1069.24711493087 -0.000000004190 -1069.24711493114 -0.000000000265 -1069.24711493122 -0.000000000083 -1069.24711493118 0.000000000035 -1069.24711493 19 1.064311125438e+03 -6.243918796792e+03 2.238564791890e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429475. IVT= 213082 IEndB= 213082 NGot= 2818572288 MDV= 2310239826 LenX= 2310239826 LenY= 2310175881 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227698. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 8.40D+02 1.87D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 5.90D+02 5.95D+00. 114 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 1.49D+00 8.01D-02. 114 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 8.49D-04 1.82D-03. 91 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.00D-07 2.94D-05. 14 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 7.82D-12 2.49D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 2.35D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 564 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.399 4.519 158.345 -1.957 2.392 153.603 610.878 38.303 253.919 -4.546 16.656 315.840 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2841.600S 2017-07-22T23:18:44.000+02:00 -18.82199 -18.80716 -18.79273 -18.79068 -18.78513 -18.75087 -10.00017 -9.99685 -9.99407 -9.98813 -9.97172 -9.97002 -9.96567 -9.96275 -9.93981 -9.93293 -9.91894 -9.91679 -9.90833 -9.90822 -9.90741 -9.89757 -1.00735 -0.98614 -0.96824 -0.96675 -0.95351 -0.93752 -0.78986 -0.77966 -0.72246 -0.71815 -0.69144 -0.67220 -0.66454 -0.64856 -0.61835 -0.60156 -0.56265 -0.55153 -0.54176 -0.53991 -0.50407 -0.49409 -0.48569 -0.47666 -0.46666 -0.44981 -0.43523 -0.42807 -0.42321 -0.40922 -0.40560 -0.39895 -0.39114 -0.38466 -0.38023 -0.37347 -0.37082 -0.36572 -0.35974 -0.34884 -0.34345 -0.34205 -0.33873 -0.31978 -0.31803 -0.31084 -0.30774 -0.30534 -0.29932 -0.29230 -0.28205 -0.26923 -0.24821 -0.22743 -0.21161 -0.20595 -0.19692 -0.18721 -0.10866 -0.04528 -0.03283 -0.02196 0.00369 0.02533 0.03323 0.03766 0.04754 0.07222 0.07902 0.08328 0.09484 0.10335 0.10978 0.11821 0.12485 0.12810 0.13475 0.14041 0.14463 0.15255 0.15648 0.15667 0.16000 0.16524 0.17130 0.17717 0.17980 0.18375 0.18995 0.20013 0.20683 0.21166 0.22065 0.22619 0.23481 0.23577 0.24056 0.24737 0.24906 0.25807 0.26301 0.26719 0.27245 0.28619 0.28874 0.30102 0.30619 0.30883 0.31540 0.32098 0.32545 0.33384 0.34476 0.35642 0.35720 0.36302 0.37163 0.37653 0.38137 0.38637 0.39172 0.40151 0.40618 0.41276 0.41374 0.41942 0.42985 0.43140 0.43676 0.44661 0.46386 0.46913 0.48066 0.49532 0.51178 0.51518 0.52216 0.52555 0.53182 0.54408 0.54678 0.55944 0.56611 0.58527 0.60836 0.61689 0.63017 0.63922 0.66479 0.67128 0.68439 0.69784 0.70951 0.72194 0.72956 0.74105 0.75926 0.78163 0.78539 0.80281 0.81738 0.83944 0.84772 0.85823 0.86739 0.87345 0.88268 0.90267 0.91316 0.91516 0.93100 0.94026 0.95554 0.96467 0.98332 0.98815 1.00061 1.01164 1.02588 1.04549 1.05474 1.06632 1.07442 1.09649 1.10428 1.10980 1.12653 1.13147 1.13800 1.16030 1.17172 1.19649 1.21621 1.23355 1.23707 1.24891 1.29135 1.30308 1.31932 1.40345 1.41313 1.44823 1.69788 1.72869 1.72993 1.75335 1.82278 1.86960 22.26758 22.35397 22.49963 22.51522 22.54303 22.54561 22.56033 22.57619 22.61829 22.62887 22.66555 22.67575 22.68515 22.70867 22.77825 22.78966 41.50656 41.52059 41.54176 41.54589 41.57796 41.59436 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 O O O O O O 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 H -0.307643 -0.419238 -0.220412 -0.282392 -0.433355 -0.255420 -0.037078 -0.299553 0.337236 0.363842 0.474490 0.080915 -0.029685 -0.566970 -0.804827 -0.429863 0.153711 0.109055 -0.204340 -0.342405 -0.530830 -0.503897 0.250815 0.272512 0.222485 0.257969 0.258080 0.253781 0.353427 0.227108 0.251131 0.235640 0.255121 0.231138 0.376196 0.211598 0.268384 0.223277 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 O O O O O O C C C C C C C C C C C C C C C C -0.307643 -0.065811 -0.220412 -0.282392 -0.057159 -0.255420 -0.037078 -0.048738 0.337236 0.363842 0.474490 0.080915 -0.029685 -0.294458 -0.066293 -0.176082 0.153711 0.109055 0.022767 -0.091275 0.191069 0.199362 0.00000 8.56806700e-02 3.09515372e-01 8.75433776e-01 2.95398977e+02 4.51946826e+00 1.58345153e+02 -1.95661462e+00 2.39247870e+00 1.53603014e+02 -5.1816 0.0004 0.0005 0.0008 0.5914 5.9430 24.5472 30.6535 44.6953 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3475 30.6389 44.6743 64.2628 74.1967 95.9288 104.0190 147.1857 152.0230 153.8325 169.7952 182.8510 197.6667 211.1853 235.5705 239.1796 248.2530 275.8761 291.8703 315.6679 320.6408 329.1108 337.8124 361.9423 390.2893 401.8663 434.0880 447.6664 493.2288 499.2699 531.1650 542.8696 551.6226 561.8886 574.5264 611.2676 661.7674 673.5397 697.0997 712.0298 738.5225 749.7805 769.4075 787.8562 832.9279 851.9673 872.7062 884.6193 903.2297 952.7632 957.3742 960.1287 1008.2706 1021.0238 1029.9195 1034.4811 1046.7103 1082.4548 1105.2222 1111.8440 1139.7355 1147.2666 1154.6347 1169.9380 1181.9383 1182.6046 1188.9482 1205.9262 1222.0333 1271.1925 1289.3092 1313.9946 1321.0017 1354.4824 1375.5994 1398.2995 1410.0313 1429.3136 1433.1921 1448.6521 1452.9423 1461.5585 1465.9041 1468.0070 1469.0082 1471.8610 1487.0133 1543.7432 1597.6970 1618.8358 1633.1039 1647.1662 2965.6164 2980.0111 2982.1060 2991.9346 3055.5387 3076.7109 3100.6899 3104.4172 3137.9136 3143.9444 3145.8691 3164.5931 3169.4154 3177.0055 3546.9320 3556.8584 2.9620 4.2004 5.7605 4.4166 2.6668 3.1796 1.2070 2.8656 3.1974 2.1416 2.6561 4.4266 4.4287 4.4795 1.6151 3.5841 3.2702 4.1893 4.5812 1.2991 4.9310 3.6679 5.0361 7.4739 5.4843 1.1127 7.0521 5.1862 7.6736 5.5342 4.2878 4.7933 4.0257 6.0601 6.9073 6.7199 5.9958 6.2631 4.8497 4.6203 3.6145 2.6938 2.7733 2.3069 6.0570 1.7222 7.3047 1.4472 7.8046 1.4937 3.8193 4.2931 3.6068 3.5160 1.6404 4.0208 2.3663 2.4795 1.2381 1.2662 1.7062 1.5637 1.3913 1.1377 2.3070 2.6347 1.5100 3.3665 1.5446 3.1841 1.7436 2.8155 2.4118 2.6543 1.6255 1.2334 5.5848 1.1675 1.2169 1.0671 1.0894 3.3851 1.0626 1.0492 1.0593 1.0896 3.4796 8.6040 7.6458 7.4647 8.8157 8.0429 1.0841 1.0318 1.0380 1.0322 1.0950 1.1046 1.1006 1.0991 1.1052 1.0866 1.1013 1.0925 1.0914 1.0988 1.0662 1.0658 0.0010 0.0023 0.0068 0.0107 0.0086 0.0172 0.0077 0.0366 0.0435 0.0299 0.0451 0.0872 0.1020 0.1177 0.0528 0.1208 0.1187 0.1879 0.2299 0.0763 0.2987 0.2341 0.3386 0.5769 0.4922 0.1059 0.7829 0.6124 1.0999 0.8128 0.7128 0.8323 0.7217 1.1273 1.3433 1.4794 1.5471 1.6740 1.3885 1.3801 1.1615 0.8923 0.9673 0.8437 2.4758 0.7365 3.2778 0.6672 3.7514 0.7989 2.0625 2.3317 2.1604 2.1596 1.0252 2.5351 1.5275 1.7117 0.8911 0.9222 1.3058 1.2127 1.0929 0.9175 1.8988 2.1710 1.2577 2.8845 1.3591 3.0315 1.7077 2.8641 2.4797 2.8691 1.8123 1.4209 6.5421 1.4053 1.4728 1.3195 1.3550 4.2605 1.3453 1.3322 1.3468 1.3908 4.5332 12.0810 11.4991 11.5258 13.8527 12.8569 5.6174 5.3984 5.4387 5.4442 6.0235 6.1605 6.2344 6.2409 6.4117 6.3282 6.4217 6.4464 6.4595 6.5343 7.9029 7.9445 2.2859 1.5787 7.8750 1.2472 0.7141 3.5724 0.6717 0.8456 1.0725 3.6552 1.3993 2.2909 2.0431 0.3366 0.2309 0.8011 4.9933 8.4632 10.4909 125.9185 3.6685 25.4952 16.4795 6.6271 4.8596 133.5449 1.4849 1.1385 1.3172 2.8291 2.1710 2.7985 2.9901 2.1343 8.4922 2.3029 10.5315 12.8842 1.7070 11.7692 18.0303 63.0380 14.9264 55.8198 52.8002 37.2013 132.9569 2.4713 15.8870 13.7929 14.6950 74.4578 37.9461 142.8087 20.3528 33.4647 13.7063 4.0732 3.4771 0.1019 26.4983 49.4243 8.1647 66.8798 117.7714 309.2896 67.4029 76.6598 34.2134 10.4724 7.1029 96.1455 6.1398 63.1724 1.5683 29.2937 29.6179 29.7997 12.2248 22.1733 7.2538 142.7221 36.2413 15.6966 18.2803 6.7576 32.6494 198.1357 297.2120 23.5965 45.4549 67.8871 26.8748 42.7505 15.3749 75.1694 15.9119 25.9409 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