Gaussian 09 GINC-KIMIK2020 CBGUSER 000263099 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.18399999999986 0 1 AuxInfo=1/0/N:15,11,19,16,17,18,14,10,12,13,9,5,6,7,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:33O1NN2C3C3C3C3C3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s4;;s3s6;s1s2s6;s5;s5;s2;s6;s7;s9;s9;s10;s12;s13s17;s14s16;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26692.inp" -scrdir="/scratch/" chk=000263099.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000263099 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 5 5 6 6 6 7 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 8 4 8 11 4 7 5 9 10 7 8 12 13 14 15 16 20 21 22 23 17 24 18 25 19 26 27 28 29 19 30 18 31 33 32 1.2162 1.4157 1.4437 1.4839 1.3205 1.4079 1.4866 1.4095 1.4022 1.4149 1.4669 1.4135 1.4182 1.4046 1.4912 1.3956 1.0906 1.1099 1.1025 1.1023 1.3841 1.0938 1.3834 1.0906 1.3959 1.0889 1.0995 1.1044 1.0974 1.3996 1.0883 1.4138 1.0884 1.0913 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 4 2 2 3 4 4 9 7 7 8 3 3 6 1 1 2 5 5 14 5 5 16 2 2 2 21 21 22 6 6 17 7 7 18 9 9 19 9 9 9 27 27 28 10 10 19 12 12 18 13 13 17 14 14 16 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 8 11 11 7 3 5 5 9 10 10 8 12 12 6 13 13 2 6 6 14 15 15 16 20 20 21 22 23 22 23 23 17 24 24 18 25 25 19 26 26 27 28 29 28 29 29 19 30 30 18 31 31 17 33 33 16 32 32 121.3526 120.3299 118.3167 119.5147 122.9453 117.7467 119.308 120.4092 118.8989 120.6791 120.386 119.6504 119.9635 121.2393 118.8363 119.9244 118.5426 126.8958 114.5613 118.693 120.6105 120.6953 119.9071 119.8532 120.2376 109.816 110.8521 110.9185 108.0294 108.2134 108.9249 119.9482 118.6732 121.3787 119.3187 118.8823 121.7989 120.5142 119.7029 119.7811 112.0211 110.6162 113.0625 106.7573 107.1628 106.8722 119.7994 120.0541 120.1451 120.2274 120.4136 119.359 120.9309 120.0174 119.0516 120.3984 119.7876 119.8134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 11 4 4 11 11 4 4 4 8 8 8 7 7 4 4 2 2 3 3 4 4 10 10 4 4 9 9 8 8 12 12 7 7 12 12 7 7 8 8 3 3 6 6 5 5 15 15 5 5 5 14 14 14 5 5 20 20 6 6 24 24 7 7 25 25 9 9 26 26 10 10 30 30 12 12 31 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 4 4 4 4 8 8 8 8 11 11 11 11 11 11 4 4 7 7 5 5 5 5 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 18 3 5 3 5 1 6 1 6 21 22 23 21 22 23 2 5 6 13 9 10 9 10 14 15 14 15 16 20 16 20 3 13 3 13 1 2 1 2 17 24 17 24 18 25 18 25 19 26 19 26 27 28 29 27 28 29 19 30 19 30 18 31 18 31 17 33 17 33 16 32 16 32 14 32 14 32 13 33 13 33 -0.1509 179.7908 -179.8235 0.1182 179.7994 -0.044 -0.5216 179.635 -177.5316 63.174 -57.9669 2.786 -116.5084 122.3507 0.3226 -179.6182 -0.302 179.7382 94.3231 -86.9697 -85.733 92.9742 179.7937 0.1875 1.1096 -178.4965 -179.7069 -0.2288 -1.0033 178.4749 0.1093 -179.9313 -179.9655 -0.0061 -179.7705 0.0574 0.3045 -179.8676 0.0228 -179.9651 179.9484 -0.0396 179.9653 -0.1479 0.005 179.8918 -0.5596 179.9274 179.0462 -0.4668 -57.4886 61.4873 -178.6976 122.9132 -118.1109 1.7042 0.3305 179.9177 -179.1456 0.4416 -0.0381 -179.9939 179.9494 -0.0063 -0.0203 179.9567 -179.9037 0.0733 -0.0961 -179.8102 179.4165 -0.2976 0.2159 179.9299 -179.3709 0.3431 0.0374 -179.9399 179.9936 0.0163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9169 LenP2D= 30277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.72D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 179 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00319 0.00624 0.01069 0.01421 0.01502 0.01653 0.01682 0.01796 0.01840 0.02001 0.02009 0.02024 0.02063 0.02089 0.02096 0.02100 0.02111 0.02123 0.02127 0.02140 0.02177 0.02212 0.02459 0.02981 0.03825 0.06323 0.06988 0.07227 0.07351 0.12415 0.14363 0.15010 0.15543 0.15792 0.15908 0.15985 0.15994 0.16003 0.16034 0.16091 0.16115 0.16339 0.16560 0.18277 0.19255 0.21775 0.22005 0.22166 0.22432 0.23225 0.23585 0.24387 0.24838 0.24960 0.25586 0.25962 0.27697 0.31528 0.32453 0.32651 0.33080 0.33218 0.33509 0.33583 0.34025 0.34385 0.34677 0.34735 0.34775 0.34807 0.34894 0.34986 0.35010 0.35304 0.36071 0.37960 0.38747 0.40535 0.40633 0.41715 0.42495 0.43094 0.43425 0.44728 0.45795 0.45902 0.46603 0.47134 0.48967 0.51957 0.56687 0.61202 RFO step: Lambda=-9.59023438D-08. 1 2 3 0.00135650 0.00000151 0.00000000 0.00000144 0.00000029 0.00000029 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 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 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 2.39653 2.66940 2.71565 2.80434 2.50887 2.65299 2.83352 2.69790 2.68151 2.70513 2.78118 2.68236 2.69023 2.67992 2.86826 2.66478 2.07187 2.08041 2.08558 2.07666 2.65372 2.06901 2.65319 2.06767 2.66932 2.07189 2.09022 2.08667 2.08489 2.67018 2.06945 2.69295 2.06945 2.07049 2.07059 2.12544 2.13826 2.01883 2.07144 2.15206 2.06935 2.06125 2.11030 2.07478 2.09663 2.08697 2.09938 2.09673 2.12776 2.07461 2.08070 2.10007 2.18225 2.00068 2.05990 2.12790 2.09539 2.11096 2.08301 2.08896 1.88230 1.94033 1.91609 1.88110 1.93550 1.90837 2.09244 2.06366 2.12707 2.09431 2.06098 2.12787 2.12469 2.07142 2.08706 1.95219 1.92867 1.93614 1.85890 1.88633 1.89902 2.08310 2.09604 2.10404 2.09462 2.09688 2.09169 2.10492 2.09025 2.08801 2.09099 2.09369 2.09850 -0.06978 3.03622 3.03114 -0.14604 -3.11054 0.05049 0.06911 -3.05305 -2.57253 1.65202 -0.46186 0.53070 -1.52793 2.64138 0.03100 -3.07516 0.02176 -3.13652 2.12361 -1.07616 -1.05170 2.03172 3.09431 -0.04602 0.01161 -3.12872 -3.08468 0.03251 -0.00080 3.11640 -0.03624 3.12210 3.12143 -0.00342 -3.12144 -0.00034 0.00409 3.12520 0.00364 3.14092 -3.12178 0.01550 -3.12473 0.00966 0.00062 3.13501 -0.01318 3.13301 3.12717 -0.00982 -0.91917 1.14866 -3.02676 2.22371 -1.99165 0.11613 -0.00888 3.12904 -3.12599 0.01193 -0.00106 3.14065 -3.13818 0.00353 0.00195 3.14036 -3.13216 0.00626 0.00374 -3.13510 3.14069 0.00186 0.00743 -3.13693 -3.13048 0.00835 -0.00174 -3.14017 3.13973 0.00131 0.00001 0.00003 -0.00001 0.00006 0.00001 0.00003 -0.00001 -0.00003 -0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00003 -0.00001 -0.00005 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00005 0.00006 -0.00001 0.00002 0.00001 -0.00003 -0.00004 0.00005 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00021 -0.00006 0.00008 -0.00007 0.00002 0.00001 0.00005 0.00001 0.00000 0.00013 0.00003 0.00002 0.00002 0.00000 0.00003 -0.00002 0.00005 -0.00004 -0.00004 -0.00004 0.00000 -0.00002 -0.00002 0.00003 -0.00003 -0.00006 0.00000 0.00000 -0.00006 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00007 0.00009 0.00005 0.00001 0.00015 -0.00016 0.00003 -0.00002 -0.00002 0.00002 -0.00004 0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00004 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00007 -0.00008 -0.00012 -0.00006 -0.00010 0.00000 0.00008 0.00020 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00004 -0.00005 -0.00013 0.00007 0.00009 -0.00002 0.00003 -0.00006 0.00003 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00064 0.00057 0.00057 0.00050 -0.00044 -0.00060 -0.00037 -0.00052 0.00134 0.00145 0.00131 0.00127 0.00138 0.00124 -0.00013 -0.00007 -0.00036 -0.00030 -0.00039 -0.00069 -0.00045 -0.00075 -0.00026 -0.00018 0.00004 0.00013 0.00028 -0.00007 -0.00002 -0.00037 0.00035 0.00029 0.00026 0.00020 -0.00004 0.00012 0.00006 0.00021 -0.00013 -0.00009 -0.00023 -0.00018 -0.00018 -0.00014 -0.00012 -0.00008 0.00001 -0.00002 -0.00007 -0.00010 0.00102 0.00111 0.00097 0.00111 0.00120 0.00106 -0.00006 -0.00006 0.00029 0.00028 -0.00002 -0.00002 -0.00007 -0.00006 -0.00003 0.00001 -0.00007 -0.00003 -0.00009 -0.00010 -0.00006 -0.00006 0.00011 0.00012 0.00012 0.00012 0.00010 0.00006 0.00010 0.00006 0.00001 -0.00004 0.00004 0.00009 0.00006 0.00000 0.00004 0.00000 -0.00006 -0.00001 -0.00007 -0.00006 -0.00002 -0.00004 0.00002 -0.00002 -0.00001 -0.00002 -0.00005 0.00000 -0.00001 -0.00001 -0.00004 0.00002 -0.00003 0.00002 -0.00006 0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00002 -0.00009 0.00015 -0.00008 -0.00004 0.00005 0.00011 -0.00016 -0.00021 0.00024 -0.00005 -0.00005 0.00006 -0.00001 0.00003 0.00003 -0.00007 0.00000 -0.00010 0.00011 0.00002 0.00009 -0.00011 0.00003 0.00005 -0.00009 0.00008 -0.00013 0.00001 0.00006 -0.00008 0.00006 -0.00004 0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00010 -0.00005 -0.00007 -0.00006 0.00010 -0.00002 0.00002 -0.00006 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00005 -0.00001 0.00007 0.00006 0.00021 -0.00071 -0.00057 -0.00015 -0.00024 0.00058 0.00048 0.00108 0.00104 0.00104 0.00035 0.00030 0.00031 0.00018 0.00003 -0.00023 -0.00009 0.00160 0.00113 0.00174 0.00127 -0.00032 -0.00013 0.00014 0.00034 0.00024 0.00028 -0.00023 -0.00019 0.00004 -0.00010 0.00010 -0.00004 0.00008 0.00019 0.00002 0.00013 -0.00002 -0.00003 0.00004 0.00003 -0.00005 -0.00010 0.00008 0.00003 -0.00002 -0.00001 -0.00021 -0.00020 0.00273 0.00268 0.00258 0.00292 0.00288 0.00278 0.00018 0.00013 0.00014 0.00009 0.00004 0.00000 0.00006 0.00001 -0.00006 -0.00008 -0.00001 -0.00003 -0.00003 -0.00004 -0.00003 -0.00005 -0.00005 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00004 0.00006 0.00000 0.00017 -0.00001 0.00018 -0.00001 0.00003 0.00005 0.00004 -0.00005 0.00000 0.00006 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00003 -0.00009 -0.00003 -0.00005 -0.00002 -0.00006 0.00000 -0.00001 -0.00001 -0.00012 0.00000 0.00000 -0.00007 -0.00002 -0.00006 -0.00001 -0.00002 -0.00002 -0.00012 0.00008 0.00001 0.00001 0.00006 0.00026 -0.00032 -0.00018 0.00021 -0.00007 -0.00003 0.00003 0.00001 0.00001 0.00002 -0.00004 0.00003 -0.00014 0.00012 0.00001 0.00013 -0.00014 0.00004 0.00013 -0.00017 -0.00004 -0.00019 -0.00009 0.00005 0.00000 0.00026 -0.00004 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00005 0.00000 -0.00005 0.00014 -0.00009 -0.00020 0.00001 0.00019 -0.00004 0.00005 -0.00012 0.00007 0.00004 -0.00004 0.00000 0.00000 -0.00002 0.00002 -0.00008 0.00000 0.00008 0.00070 0.00078 -0.00015 -0.00007 -0.00059 -0.00084 0.00020 -0.00004 0.00242 0.00249 0.00235 0.00161 0.00168 0.00154 0.00005 -0.00004 -0.00058 -0.00039 0.00121 0.00044 0.00129 0.00052 -0.00059 -0.00030 0.00019 0.00047 0.00052 0.00021 -0.00025 -0.00056 0.00039 0.00020 0.00035 0.00016 0.00004 0.00031 0.00008 0.00034 -0.00015 -0.00012 -0.00019 -0.00015 -0.00023 -0.00024 -0.00004 -0.00005 -0.00001 -0.00003 -0.00028 -0.00030 0.00375 0.00380 0.00356 0.00404 0.00408 0.00384 0.00012 0.00007 0.00043 0.00037 0.00002 -0.00002 -0.00001 -0.00005 -0.00009 -0.00007 -0.00008 -0.00006 -0.00012 -0.00014 -0.00009 -0.00012 0.00006 0.00008 0.00012 0.00014 0.00010 0.00008 0.00014 0.00012 2.39653 2.66956 2.71563 2.80452 2.50887 2.65302 2.83357 2.69794 2.68146 2.70513 2.78123 2.68233 2.69024 2.67990 2.86827 2.66479 2.07185 2.08044 2.08549 2.07662 2.65367 2.06899 2.65312 2.06766 2.66931 2.07188 2.09010 2.08667 2.08488 2.67012 2.06943 2.69289 2.06944 2.07047 2.07057 2.12532 2.13834 2.01884 2.07145 2.15212 2.06961 2.06093 2.11012 2.07500 2.09656 2.08694 2.09940 2.09673 2.12777 2.07464 2.08066 2.10010 2.18212 2.00079 2.05991 2.12802 2.09525 2.11099 2.08314 2.08879 1.88226 1.94013 1.91600 1.88115 1.93550 1.90863 2.09241 2.06369 2.12708 2.09432 2.06099 2.12785 2.12475 2.07142 2.08701 1.95233 1.92857 1.93595 1.85891 1.88652 1.89899 2.08315 2.09592 2.10411 2.09465 2.09684 2.09169 2.10492 2.09024 2.08803 2.09091 2.09368 2.09859 -0.06908 3.03700 3.03099 -0.14611 -3.11113 0.04965 0.06931 -3.05310 -2.57011 1.65451 -0.45951 0.53232 -1.52625 2.64292 0.03105 -3.07520 0.02118 -3.13691 2.12482 -1.07572 -1.05040 2.03224 3.09372 -0.04633 0.01180 -3.12825 -3.08416 0.03272 -0.00104 3.11584 -0.03586 3.12229 3.12178 -0.00326 -3.12140 -0.00003 0.00417 3.12554 0.00349 3.14080 -3.12197 0.01535 -3.12496 0.00942 0.00058 3.13496 -0.01319 3.13298 3.12689 -0.01013 -0.91542 1.15245 -3.02320 2.22775 -1.98757 0.11997 -0.00876 3.12911 -3.12556 0.01231 -0.00104 3.14063 -3.13820 0.00348 0.00186 3.14029 -3.13224 0.00620 0.00362 -3.13524 3.14060 0.00174 0.00749 -3.13684 -3.13036 0.00849 -0.00165 -3.14009 3.13987 0.00143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000015 0.006779 0.001357 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.593190e-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 1 2 2 2 3 3 4 5 5 6 6 6 7 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 8 4 8 11 4 7 5 9 10 7 8 12 13 14 15 16 20 21 22 23 17 24 18 25 19 26 27 28 29 19 30 18 31 33 32 1.2682 1.4126 1.4371 1.484 1.3276 1.4039 1.4994 1.4277 1.419 1.4315 1.4717 1.4194 1.4236 1.4182 1.5178 1.4101 1.0964 1.1009 1.1036 1.0989 1.4043 1.0949 1.404 1.0942 1.4125 1.0964 1.1061 1.1042 1.1033 1.413 1.0951 1.425 1.0951 1.0957 1.0957 -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 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 4 4 8 4 2 2 3 4 4 9 7 7 8 3 3 6 1 1 2 5 5 14 5 5 16 2 2 2 21 21 22 6 6 17 7 7 18 9 9 19 9 9 9 27 27 28 10 10 19 12 12 18 13 13 17 14 14 16 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 8 11 11 7 3 5 5 9 10 10 8 12 12 6 13 13 2 6 6 14 15 15 16 20 20 21 22 23 22 23 23 17 24 24 18 25 25 19 26 26 27 28 29 28 29 29 19 30 30 18 31 31 17 33 33 16 32 32 121.7788 122.5132 115.6703 118.6849 123.304 118.565 118.1008 120.9111 118.8764 120.1283 119.5745 120.2854 120.1337 121.9115 118.8664 119.2152 120.3254 125.0339 114.6303 118.0235 121.9194 120.0571 120.9488 119.3478 119.6887 107.8481 111.1726 109.7841 107.779 110.8958 109.3413 119.8881 118.2392 121.8722 119.9951 118.0854 121.9182 121.736 118.6836 119.5799 111.8523 110.5044 110.9329 106.5072 108.0789 108.806 119.3528 120.0941 120.5527 120.0128 120.1424 119.8449 120.6031 119.7628 119.6339 119.805 119.9593 120.2355 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 11 4 4 11 11 4 4 4 8 8 8 7 7 4 4 2 2 3 3 4 4 10 10 4 4 9 9 8 8 12 12 7 7 12 12 7 7 8 8 3 3 6 6 5 5 15 15 5 5 5 14 14 14 5 5 20 20 6 6 24 24 7 7 25 25 9 9 26 26 10 10 30 30 12 12 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 4 4 4 4 8 8 8 8 11 11 11 11 11 11 4 4 7 7 5 5 5 5 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 18 18 18 3 5 3 5 1 6 1 6 21 22 23 21 22 23 2 5 6 13 9 10 9 10 14 15 14 15 16 20 16 20 3 13 3 13 1 2 1 2 17 24 17 24 18 25 18 25 19 26 19 26 27 28 29 27 28 29 19 30 19 30 18 31 18 31 17 33 17 33 16 32 16 32 14 32 14 32 13 33 13 -3.9983 173.9627 173.6713 -8.3676 -178.2207 2.8927 3.9595 -174.9271 -147.395 94.6537 -26.4623 30.4071 -87.5442 151.3398 1.7762 -176.1938 1.2469 -179.7095 121.674 -61.6593 -60.2578 116.409 177.2906 -2.637 0.6654 -179.2623 -176.7391 1.8629 -0.0456 178.5565 -2.0766 178.883 178.8446 -0.1958 -178.8456 -0.0193 0.2346 179.0609 0.2086 179.9617 -178.865 0.888 -179.0341 0.5532 0.0357 179.6231 -0.7552 179.5082 179.1739 -0.5627 -52.6645 65.8131 -173.4203 127.4093 -114.1131 6.6535 -0.5088 179.2811 -179.1062 0.6837 -0.0609 179.946 -179.8047 0.2022 0.1115 179.9296 -179.4596 0.3585 0.2142 -179.6277 179.9485 0.1065 0.4259 -179.7326 -179.363 0.4785 -0.1 -179.9183 179.8932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:15,11,19,16,17,18,14,10,12,13,9,5,6,7,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:33O1NN2C3C3C3C3C3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s4;;s3s6;s1s2s6;s5;s5;s2;s6;s7;s9;s9;s10;s12;s13s17;s14s16;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.289356 0.000000 4.100208 2.404421 0.000000 3.579322 1.415713 1.320482 0.000000 4.773862 2.484743 2.423952 1.486617 0.000000 2.402694 2.448806 2.459712 2.792849 4.279301 0.000000 3.646078 2.784234 1.407863 2.357428 3.724936 1.414905 0.000000 1.216158 1.443697 2.887698 2.493062 3.830012 1.466908 2.500696 0.000000 5.574536 3.384080 3.270708 2.513560 1.409502 5.141812 4.552455 4.693668 0.000000 5.476545 3.299301 3.298340 2.488140 1.402172 5.103585 4.557107 4.616306 2.443273 0.000000 2.739073 1.483937 3.744326 2.515563 2.857397 3.817765 4.267653 2.513715 3.544055 3.412152 0.000000 2.913951 3.758888 3.742417 4.205232 5.691838 1.413531 2.445173 2.494217 6.522962 6.483292 5.003667 0.000000 4.849415 4.202176 2.433007 3.638701 4.855735 2.452641 1.418241 3.798380 5.584422 5.615699 5.685182 2.821688 0.000000 6.816577 4.621025 4.534044 3.790256 2.420853 6.505858 5.876833 5.998158 1.404570 2.799510 4.501318 7.899572 6.848530 0.000000 5.478980 3.601740 3.427301 2.921304 2.520092 4.965442 4.445180 4.636746 1.491194 3.809791 3.934442 6.223788 5.385264 2.516910 0.000000 6.734644 4.559026 4.551850 3.773403 2.421797 6.472018 5.876727 5.935589 2.817255 1.395585 4.400506 7.862281 6.869395 2.425803 4.308337 0.000000 4.294536 4.870264 4.212365 5.007690 6.460001 2.422252 2.804636 3.761797 7.253061 7.238494 6.223010 1.384124 2.433749 8.619230 6.900418 8.601649 0.000000 5.091852 5.043145 3.694550 4.774608 6.103084 2.801538 2.417959 4.268444 6.844246 6.860350 6.504540 2.425890 1.383371 8.151296 6.532676 8.159451 1.413799 0.000000 7.316371 5.096423 5.052099 4.276713 2.790275 7.069189 6.432520 6.519992 2.431504 2.418272 4.860860 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:15,11,19,16,17,18,14,10,12,13,9,5,6,7,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:33O1NN2C3C3C3C3C3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s4;;s3s6;s1s2s6;s5;s5;s2;s6;s7;s9;s9;s10;s12;s13s17;s14s16;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348147 0.000000 4.168023 2.411953 0.000000 3.636997 1.412585 1.327639 0.000000 4.848798 2.503846 2.426165 1.499435 0.000000 2.432530 2.448269 2.478870 2.798436 4.295574 0.000000 3.695920 2.777845 1.403903 2.350077 3.721456 1.431495 0.000000 1.268188 1.437058 2.901682 2.489711 3.841541 1.471736 2.508946 0.000000 5.930174 3.618491 3.101265 2.546747 1.427667 5.216602 4.448751 4.904405 0.000000 5.292287 3.130479 3.479423 2.513338 1.418995 5.089376 4.671756 4.457182 2.466877 0.000000 2.732333 1.483993 3.767802 2.539900 2.933904 3.794370 4.258769 2.472854 3.959729 3.169283 0.000000 2.918484 3.763871 3.767274 4.216830 5.713488 1.419442 2.472533 2.505654 6.605579 6.470041 4.974383 0.000000 4.890673 4.201196 2.434613 3.641329 4.858967 2.462762 1.423609 3.807951 5.385677 5.823181 5.681182 2.842234 0.000000 7.137473 4.816169 4.416686 3.826673 2.439648 6.575574 5.799292 6.178837 1.418152 2.806353 4.883723 7.977538 6.687025 0.000000 6.130722 4.038854 3.134490 3.001034 2.575547 5.133328 4.270411 5.070335 1.517818 3.871160 4.598605 6.402844 4.995268 2.543844 0.000000 6.630933 4.478597 4.695112 3.818952 2.461737 6.480766 5.974465 5.842302 2.860904 1.410142 4.293747 7.868985 7.041489 2.444584 4.378418 0.000000 4.320344 4.891166 4.244750 5.033471 6.492696 2.444053 2.841186 3.790740 7.250860 7.325160 6.216785 1.404286 2.457465 8.624978 6.890547 8.686763 0.000000 5.133195 5.062063 3.719949 4.798302 6.129551 2.824406 2.448745 4.295993 6.721758 7.043654 6.509139 2.450454 1.404006 8.051987 6.275424 8.319091 1.425047 0.000000 7.447848 5.173835 5.074856 4.330532 2.832584 7.120390 6.451335 6.581417 2.472615 2.436902 5.034397 8.535529 7.417030 1.412542 3.854816 1.413000 9.266841 8.766824 0.000000 4.832421 2.975251 3.663024 2.704413 2.177295 4.831967 4.625932 4.121210 3.455730 1.096389 2.998384 6.128104 5.815777 3.902622 4.750024 2.173030 7.050487 6.912658 3.430759 0.000000 2.337277 2.101355 4.451732 3.358576 3.933907 3.949449 4.685931 2.531279 4.828792 4.265982 1.100907 4.920267 6.077115 5.790322 5.243242 5.351330 6.241989 6.729463 6.025153 4.070987 0.000000 3.072001 2.145537 4.325507 3.107475 3.327037 4.312210 4.816424 2.982978 4.516088 3.081732 1.103640 5.430036 6.225080 5.262973 5.394903 4.131732 6.692342 7.026869 5.118250 2.594523 1.781014 0.000000 3.747763 2.124577 3.961981 2.668728 2.551245 4.522375 4.724122 3.352637 3.290205 2.849844 1.098919 5.789455 6.111276 4.059933 4.001093 3.740586 6.947894 7.080346 4.261367 3.034219 1.811800 1.796941 0.000000 2.593377 4.110314 4.639533 4.857802 6.333696 2.164308 3.451875 2.694077 7.296069 6.990537 5.082192 1.094873 3.936754 8.649749 7.154805 8.398860 2.189626 3.456299 9.141516 6.554115 4.827368 5.466269 5.998104 0.000000 5.831425 4.805334 2.629807 3.952667 4.915761 3.443972 2.165756 4.672321 5.234952 5.900546 6.261356 3.936115 1.094161 6.433704 4.782809 6.980925 3.460965 2.189255 7.213922 6.029820 6.773273 6.805146 6.543635 5.030404 0.000000 8.012340 5.720077 5.167510 4.710706 3.431737 7.370225 6.523544 7.044821 2.169289 3.902743 5.789946 8.744536 7.298068 1.096395 2.727425 3.435907 9.317608 8.666739 2.174018 4.999015 6.617783 6.251766 4.901494 9.448315 6.948918 0.000000 5.479723 3.620387 3.169688 2.909564 2.866923 4.691103 4.070665 4.526520 2.185640 4.221425 4.121162 5.901365 4.908066 3.325707 1.106099 4.912080 6.490609 6.057257 4.548765 4.973378 4.571097 5.062578 3.578001 6.556552 4.906552 3.565560 0.000000 6.226711 4.225667 2.683478 3.030872 2.929813 4.811482 3.725639 5.062133 2.167304 4.247476 5.089044 5.996733 4.194365 3.232851 1.104217 4.875714 6.283709 5.498085 4.464780 5.021555 5.743429 5.856467 4.686024 6.864113 3.830269 3.433481 1.771108 0.000000 7.148944 5.082667 4.208579 4.086660 3.481845 6.201049 5.319689 6.130229 2.171992 4.637538 5.497730 7.436581 5.934686 2.632917 1.103274 4.869848 7.871612 7.199556 4.043886 5.608651 6.101731 6.291819 4.770760 8.186429 5.618961 2.351749 1.788314 1.794980 0.000000 7.186198 5.199370 5.573843 4.688376 3.451875 7.205451 6.784470 6.502414 3.955949 2.176330 4.882251 8.553237 7.853352 3.441190 5.473428 1.095108 9.403494 9.088415 2.183805 2.502310 5.918640 4.487572 4.423559 9.022847 7.817032 4.345548 5.989921 5.947867 5.944364 0.000000 4.999312 5.876887 5.339696 6.108146 7.576329 3.438888 3.936244 4.674697 8.338566 8.383022 7.138093 2.171573 3.444770 9.716941 7.940917 9.753577 1.095106 2.187069 10.356767 8.060988 7.066296 7.583964 7.916552 2.532375 4.364121 10.401225 7.503591 7.323948 8.901495 10.446119 0.000000 8.495221 6.246325 6.142725 5.426134 3.928251 8.214909 7.527142 7.660579 3.459257 3.433385 6.012293 9.629268 8.452417 2.177541 4.721008 2.180915 10.348272 9.815294 1.095709 4.340723 6.977397 6.033250 5.194270 10.232283 8.191244 2.500948 5.455260 5.344982 4.713448 2.521442 11.439094 0.000000 6.209127 6.128368 4.599946 5.766666 7.024802 3.920040 3.441458 5.391624 7.518732 7.948153 7.585370 3.438955 2.167709 8.809756 6.986599 9.173027 2.185241 1.095657 9.560653 7.849313 7.817047 8.101427 8.122772 4.361312 2.526500 9.359084 6.837328 6.111388 7.836906 9.944124 2.511787 10.580734 0.000000 0.7816622 0.2419071 0.2044645 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9168 LenP2D= 30159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.98D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -801.444102880573 -801.296579730217 0.147523150356 -801.681314277819 -0.384734547602 -801.738684482395 -0.057370204575 -801.783654891676 -0.044970409281 -801.790978907603 -0.007324015927 -801.791956655175 -0.000977747572 -801.792056523583 -0.000099868408 -801.792074626937 -0.000018103354 -801.792164808070 -0.000090181133 -801.792164901909 -0.000000093839 -801.792165245107 -0.000000343198 -801.792165396884 -0.000000151777 -801.792165443047 -0.000000046163 -801.792165445008 -0.000000001961 -801.792165445095 -0.000000000088 -801.792165445107 -0.000000000011 -801.792165445147 -0.000000000040 -801.792165445 18 7.984719882379e+02 -4.539546907326e+03 1.602258331897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.14103714e-01 -3.09544686e-01 -1.47848495e-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 8 7 7 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 0.031549275 0.066355529 0.000112462 -0.007040908 -0.008617824 0.000346585 -0.000151167 -0.008417550 -0.000185973 0.012090259 0.007161209 -0.000877246 0.005172190 0.000166230 0.002223278 0.004042333 0.003606143 0.000171351 -0.014361895 -0.003578297 0.000202380 -0.030864929 -0.050303302 -0.000118774 -0.002708361 0.000822907 -0.002809493 0.004525353 0.001609213 0.005175311 0.001696522 0.007534711 0.000267230 -0.002522412 0.015181558 0.000249890 -0.012054504 -0.002737649 0.000329862 -0.001287719 -0.000974987 -0.004522443 0.008055268 -0.003823816 -0.011846531 -0.006178590 -0.000974829 0.009040233 0.010647037 -0.005259401 -0.000363068 0.013134752 -0.006553712 -0.000496934 -0.012469251 -0.001191559 0.002751887 0.002100291 0.000276728 0.002676775 0.001421910 -0.008136619 -0.000098697 -0.000514331 -0.001305030 -0.000293476 -0.000673481 -0.001688070 0.000009854 -0.000347722 0.001205520 0.000019909 -0.002266046 -0.001153040 0.000026438 -0.001745733 -0.000455748 -0.004413895 0.003436079 0.003761205 -0.000868572 0.002004990 -0.000124433 0.000143420 -0.004398204 0.000173125 -0.001254912 -0.002247611 -0.000216812 0.004214347 0.004525932 0.000871898 -0.000106509 -0.004021734 -0.000426691 0.000378673 0.001452408 -0.002786602 -0.000083360 0.066355529 0.010633211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -801.800367584018 -801.800386915003 -0.000019330985 -801.800386825581 0.000000089422 -801.800386967322 -0.000000141741 -801.800386976486 -0.000000009164 -801.800386979058 -0.000000002572 -801.800386979284 -0.000000000226 -801.800386979340 -0.000000000056 -801.800386979314 0.000000000026 -801.800386979 9 7.977901934564e+02 -4.516300670033e+03 1.591041095650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13252 0.85918 0.97206 0.86331 1.27321 1.06737 1.03605 0.42845 0.25359 0.37886 1.15928 0.83091 0.82961 0.72909 0.97941 0.97009 1.10923 0.09481 0.08512 0.41584 1.15971 0.83028 0.88134 0.76223 0.95233 1.09613 0.89486 -0.05084 0.22142 0.28750 1.17442 0.81393 0.77340 0.37320 0.93233 0.82604 0.78435 -0.03287 0.12027 0.21982 1.17431 0.81381 0.74908 0.46009 0.87795 0.82241 0.91353 -0.07579 0.20246 -0.14814 1.17429 0.81383 0.75088 0.45806 0.92580 0.89307 0.81104 -0.07428 -0.11863 0.21834 1.17437 0.81385 0.76412 0.39401 0.86182 0.93088 0.78951 0.00450 -0.00856 0.20118 1.17450 0.81387 0.78584 0.23664 0.84022 0.89749 0.76191 0.10738 0.07120 0.17118 1.17443 0.81385 0.75766 0.42983 0.91302 0.75920 0.89117 -0.08922 0.15822 -0.09977 1.17438 0.81398 0.75326 0.53926 0.92042 0.77941 0.91272 0.06795 0.22947 0.15723 1.17423 0.81433 0.73591 0.70806 0.90471 0.82674 0.96200 0.15390 0.11903 0.21571 1.17439 0.81400 0.75520 0.56181 0.91371 0.94614 0.74825 0.06937 0.12696 0.21442 1.17439 0.81401 0.75465 0.55072 0.92402 0.92476 0.76376 0.02789 0.19303 0.23197 1.17440 0.81403 0.75308 0.54624 0.91189 0.78056 0.91822 0.09852 0.24939 0.16500 1.17418 0.81428 0.72190 0.74101 0.93158 0.93062 0.87460 0.22582 0.23473 0.16776 1.17440 0.81415 0.75371 0.53007 0.91173 0.77742 0.92095 0.02700 0.22329 0.12089 1.17441 0.81414 0.75414 0.54298 0.94377 0.89998 0.76237 0.15289 -0.02861 0.22844 1.17444 0.81412 0.75859 0.52736 0.92603 0.92139 0.74962 0.02632 0.07765 0.23128 1.17443 0.81414 0.75693 0.52952 0.93604 0.76457 0.89960 0.14360 0.21958 -0.01411 0.51636 0.23647 0.50440 0.22369 0.51015 0.24506 0.51006 0.23916 0.50989 0.21891 0.51214 0.22735 0.51620 0.24944 0.50816 0.26671 0.50406 0.22579 0.51207 0.26779 0.51563 0.25052 0.51519 0.25120 0.51560 0.25361 0.51529 0.25167 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 O N N 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 -0.264597 -0.203395 -0.034953 0.015116 0.210272 0.147599 0.074321 0.139777 0.291606 -0.348082 -0.614624 -0.324244 -0.359217 -0.411326 -0.816475 -0.253616 -0.244507 -0.206793 -0.224302 0.247179 0.271918 0.244782 0.250780 0.271200 0.260505 0.234359 0.225133 0.270154 0.220140 0.233853 0.233604 0.230793 0.233039 0.00000 -8.02585814e-01 -4.40086908e-01 -3.01761034e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0400 -1.1186 -0.7670 2.4497 -93.4500 -116.1805 -107.1366 -10.4721 -2.4992 1.7753 12.1391 -10.5915 -1.5476 -10.4721 -2.4992 1.7753 22.5823 -42.8771 8.9847 -1.7360 -43.6817 0.7373 -23.9205 -4.2335 -13.6784 -10.2545 -4621.8730 -1322.3558 -645.4398 -7.9612 -48.4286 -148.4585 -198.8630 -22.5508 -175.3908 -1136.0497 -991.6728 -335.4369 -20.5116 -33.7003 6.7538 0 -801.800387 6.049E-9 2.421E-5 9.0250956,-7.8745031,-1.1505925,-7.7857358,-1.8580973,1.3198648 C01[X(C16H14N2O1)] -0.8025858 -0.4400869 -0.301761 @ 0.000010273 -0.000000240 0.000009259 0.000082369 0.000018293 0.000060431 -0.000041290 -0.000025085 -0.000032522 -0.000013421 -0.000001636 -0.000019035 -0.000017462 0.000026223 0.000025903 0.000049104 0.000024086 0.000014971 0.000025757 -0.000007986 0.000010761 -0.000040784 -0.000024057 -0.000040657 0.000008221 0.000016539 0.000026404 0.000019611 0.000018468 -0.000021312 -0.000069536 0.000079942 0.000040982 0.000011764 -0.000019619 -0.000001162 0.000031589 -0.000003747 -0.000005808 0.000017708 -0.000033451 -0.000016645 0.000013856 0.000042160 -0.000019378 -0.000026674 -0.000022345 -0.000034120 -0.000029732 -0.000012448 -0.000002103 -0.000023147 0.000031803 0.000006359 -0.000004842 0.000003383 0.000036466 -0.000017503 -0.000022381 -0.000004626 -0.000000972 -0.000015332 -0.000017293 0.000003822 -0.000033402 -0.000011109 -0.000002336 -0.000004305 -0.000014528 -0.000003348 -0.000007824 -0.000001457 0.000013115 -0.000002879 -0.000000813 -0.000000792 0.000001112 0.000014947 -0.000001388 -0.000036081 0.000008353 -0.000015209 -0.000011225 -0.000009009 0.000015932 0.000008775 0.000012496 0.000014313 -0.000003376 -0.000007744 -0.000010680 0.000005280 0.000000460 0.000009819 0.000006336 -0.000010348 -0.000008135 0.000005020 0.000001878 236.18399999999986 AuxInfo=1/0/N:15,11,19,16,17,18,14,10,12,13,9,5,6,7,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:33O1NN2C3C3C3C3C3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s4;;s3s6;s1s2s6;s5;s5;s2;s6;s7;s9;s9;s10;s12;s13s17;s14s16;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000263099 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:15,11,19,16,17,18,14,10,12,13,9,5,6,7,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:33O1NN2C3C3C3C3C3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s4;;s3s6;s1s2s6;s5;s5;s2;s6;s7;s9;s9;s10;s12;s13s17;s14s16;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-835.inp" -scrdir="/scratch/" chk=000263099-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 000263099 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000219 0.000047 0.042993 0.011915 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.016318e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1325.6690131848 218 512 218 66 66 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 33 33 33 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 0 236.18399999999986 AuxInfo=1/0/N:15,11,19,16,17,18,14,10,12,13,9,5,6,7,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:33O1NN2C3C3C3C3C3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s4;;s3s6;s1s2s6;s5;s5;s2;s6;s7;s9;s9;s10;s12;s13s17;s14s16;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348148 0.000000 4.168023 2.411952 0.000000 3.636997 1.412585 1.327638 0.000000 4.848798 2.503845 2.426164 1.499435 0.000000 2.432531 2.448269 2.478870 2.798436 4.295575 0.000000 3.695920 2.777844 1.403904 2.350077 3.721456 1.431494 0.000000 1.268188 1.437058 2.901682 2.489712 3.841541 1.471737 2.508946 0.000000 5.930174 3.618491 3.101265 2.546747 1.427668 5.216603 4.448752 4.904405 0.000000 5.292287 3.130478 3.479422 2.513338 1.418995 5.089376 4.671756 4.457182 2.466878 0.000000 2.732333 1.483994 3.767801 2.539901 2.933904 3.794371 4.258769 2.472854 3.959730 3.169283 0.000000 2.918484 3.763870 3.767274 4.216830 5.713488 1.419441 2.472532 2.505654 6.605578 6.470041 4.974383 0.000000 4.890673 4.201196 2.434613 3.641329 4.858967 2.462761 1.423609 3.807951 5.385677 5.823180 5.681182 2.842234 0.000000 7.137473 4.816168 4.416685 3.826673 2.439648 6.575575 5.799293 6.178837 1.418152 2.806353 4.883723 7.977538 6.687025 0.000000 6.130722 4.038854 3.134490 3.001034 2.575547 5.133329 4.270412 5.070335 1.517818 3.871160 4.598605 6.402843 4.995267 2.543844 0.000000 6.630933 4.478596 4.695110 3.818951 2.461736 6.480766 5.974465 5.842302 2.860904 1.410141 4.293747 7.868984 7.041488 2.444583 4.378418 0.000000 4.320344 4.891166 4.244750 5.033470 6.492696 2.444051 2.841185 3.790740 7.250860 7.325160 6.216785 1.404286 2.457465 8.624977 6.890547 8.686762 0.000000 5.133196 5.062063 3.719950 4.798301 6.129551 2.824406 2.448745 4.295993 6.721758 7.043654 6.509139 2.450454 1.404007 8.051987 6.275424 8.319090 1.425047 0.000000 7.447849 5.173835 5.074855 4.330532 2.832584 7.120391 6.451336 6.581418 2.472615 2.436902 5.034398 8.535528 7.417030 1.412542 3.854816 1.413000 9.266841 8.766824 0.000000 4.832421 2.975251 3.663024 2.704414 2.177295 4.831968 4.625932 4.121210 3.455730 1.096389 2.998384 6.128104 5.815778 3.902622 4.750024 2.173029 7.050487 6.912658 3.430759 0.000000 2.337277 2.101356 4.451732 3.358577 3.933908 3.949449 4.685931 2.531278 4.828793 4.265982 1.100907 4.920266 6.077115 5.790323 5.243242 5.351330 6.241988 6.729463 6.025154 4.070988 0.000000 3.072001 2.145537 4.325506 3.107475 3.327036 4.312211 4.816423 2.982978 4.516088 3.081732 1.103640 5.430035 6.225079 5.262972 5.394902 4.131731 6.692342 7.026868 5.118250 2.594523 1.781015 0.000000 3.747762 2.124577 3.961981 2.668729 2.551245 4.522376 4.724122 3.352637 3.290205 2.849844 1.098918 5.789455 6.111275 4.059933 4.001093 3.740586 6.947894 7.080346 4.261368 3.034220 1.811800 1.796941 0.000000 2.593378 4.110314 4.639533 4.857802 6.333695 2.164307 3.451874 2.694077 7.296069 6.990538 5.082192 1.094873 3.936754 8.649749 7.154805 8.398859 2.189625 3.456298 9.141516 6.554116 4.827367 5.466269 5.998103 0.000000 5.831425 4.805333 2.629808 3.952667 4.915761 3.443972 2.165757 4.672321 5.234952 5.900546 6.261355 3.936115 1.094161 6.433704 4.782809 6.980924 3.460964 2.189255 7.213922 6.029820 6.773273 6.805146 6.543635 5.030404 0.000000 8.012340 5.720076 5.167509 4.710706 3.431737 7.370225 6.523544 7.044821 2.169288 3.902743 5.789946 8.744535 7.298067 1.096396 2.727424 3.435907 9.317608 8.666739 2.174018 4.999015 6.617784 6.251766 4.901494 9.448315 6.948918 0.000000 5.479723 3.620387 3.169688 2.909564 2.866923 4.691103 4.070666 4.526521 2.185639 4.221424 4.121162 5.901365 4.908066 3.325707 1.106098 4.912080 6.490608 6.057257 4.548765 4.973378 4.571098 5.062577 3.578001 6.556552 4.906552 3.565559 0.000000 6.226712 4.225667 2.683479 3.030872 2.929813 4.811483 3.725640 5.062133 2.167304 4.247477 5.089044 5.996733 4.194365 3.232851 1.104217 4.875714 6.283709 5.498086 4.464780 5.021556 5.743429 5.856467 4.686024 6.864113 3.830270 3.433480 1.771107 0.000000 7.148945 5.082668 4.208580 4.086660 3.481846 6.201049 5.319690 6.130229 2.171992 4.637538 5.497731 7.436581 5.934685 2.632917 1.103274 4.869847 7.871612 7.199556 4.043886 5.608651 6.101731 6.291818 4.770760 8.186429 5.618961 2.351748 1.788314 1.794980 0.000000 7.186198 5.199370 5.573842 4.688376 3.451874 7.205451 6.784470 6.502414 3.955949 2.176329 4.882251 8.553236 7.853351 3.441190 5.473428 1.095109 9.403494 9.088414 2.183805 2.502310 5.918641 4.487571 4.423559 9.022847 7.817031 4.345548 5.989920 5.947867 5.944364 0.000000 4.999313 5.876887 5.339697 6.108147 7.576329 3.438888 3.936244 4.674698 8.338567 8.383022 7.138094 2.171574 3.444771 9.716941 7.940917 9.753577 1.095106 2.187069 10.356768 8.060989 7.066296 7.583964 7.916553 2.532375 4.364121 10.401225 7.503591 7.323949 8.901496 10.446120 0.000000 8.495220 6.246325 6.142725 5.426134 3.928251 8.214909 7.527143 7.660579 3.459256 3.433384 6.012293 9.629267 8.452416 2.177541 4.721007 2.180915 10.348271 9.815294 1.095708 4.340723 6.977397 6.033249 5.194271 10.232283 8.191244 2.500949 5.455260 5.344981 4.713448 2.521442 11.439095 0.000000 6.209128 6.128368 4.599947 5.766666 7.024802 3.920039 3.441458 5.391625 7.518732 7.948154 7.585370 3.438955 2.167710 8.809756 6.986600 9.173027 2.185242 1.095658 9.560654 7.849314 7.817047 8.101427 8.122772 4.361312 2.526500 9.359084 6.837328 6.111389 7.836907 9.944124 2.511788 10.580734 0.000000 C16H14N2O 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 0 236.18399999999986 AuxInfo=1/0/N:15,11,19,16,17,18,14,10,12,13,9,5,6,7,4,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:33O1NN2C3C3C3C3C3C3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;s2s3;s4;;s3s6;s1s2s6;s5;s5;s2;s6;s7;s9;s9;s10;s12;s13s17;s14s16;s10;s11;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7816622 0.2419071 0.2044645 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= 10153 NPrTT= 52444 LenC2= 9168 LenP2D= 30159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.98D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -801.457527348140 -801.233014975573 0.224512372567 -801.686580921238 -0.453565945665 -801.748055332801 -0.061474411563 -801.784362735802 -0.036307403001 -801.798546098937 -0.014183363135 -801.800285513524 -0.001739414588 -801.800405719378 -0.000120205854 -801.800430325586 -0.000024606207 -801.800406323947 0.000024001639 -801.800405800915 0.000000523031 -801.800406714707 -0.000000913791 -801.800406796754 -0.000000082047 -801.800406863463 -0.000000066710 -801.800406867533 -0.000000004069 -801.800406867738 -0.000000000206 -801.800406867784 -0.000000000046 -801.800406867764 0.000000000020 -801.800406868 18 7.977900562232e+02 -4.516300408136e+03 1.591040931860e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185721. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 6.52D+02 1.55D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 1.87D+02 2.03D+00. 99 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 7.37D-01 9.91D-02. 99 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 5.25D-04 1.93D-03. 76 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 1.26D-07 2.63D-05. 13 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 7.56D-12 1.95D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 1.61D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 488 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.019 11.564 184.621 -3.906 -5.615 113.229 518.595 12.873 417.493 -10.702 -7.251 204.230 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2573S Wed Mar 7 02:37:54 2018 -18.74197 -14.06732 -14.00189 -10.01010 -9.99540 -9.95293 -9.93476 -9.92890 -9.92845 -9.92676 -9.92058 -9.91853 -9.91683 -9.91639 -9.91635 -9.91478 -9.91379 -9.91216 -9.89183 -0.96126 -0.90784 -0.83986 -0.79364 -0.77902 -0.71664 -0.70623 -0.70034 -0.67725 -0.65788 -0.62992 -0.60600 -0.58274 -0.55507 -0.54708 -0.53416 -0.50812 -0.48367 -0.46844 -0.44192 -0.43641 -0.42753 -0.41917 -0.41179 -0.40363 -0.38998 -0.38420 -0.37619 -0.37294 -0.37187 -0.36953 -0.35715 -0.34551 -0.33297 -0.32967 -0.32553 -0.32143 -0.31798 -0.31028 -0.30534 -0.25846 -0.23911 -0.23677 -0.22758 -0.22142 -0.21482 -0.20369 -0.08140 -0.07804 -0.04594 -0.04219 -0.01531 0.01924 0.07129 0.07764 0.08603 0.09275 0.10066 0.11339 0.11968 0.12391 0.13052 0.13241 0.13422 0.13804 0.14406 0.15166 0.15838 0.16154 0.16500 0.16840 0.18173 0.18775 0.19525 0.20195 0.20803 0.21289 0.22055 0.23142 0.23989 0.24820 0.25458 0.25975 0.26235 0.26732 0.27513 0.28021 0.28435 0.29422 0.29736 0.30245 0.30753 0.31806 0.32884 0.33377 0.33818 0.34034 0.35070 0.35732 0.35935 0.36724 0.37021 0.37115 0.37801 0.38627 0.39064 0.39524 0.40199 0.40743 0.41639 0.41992 0.42657 0.43542 0.44104 0.45071 0.45522 0.46316 0.47586 0.48711 0.49605 0.50244 0.51817 0.52118 0.53828 0.55074 0.55740 0.57617 0.59512 0.60845 0.61188 0.62300 0.62735 0.64381 0.64590 0.65807 0.68278 0.71041 0.71907 0.72866 0.74143 0.74823 0.78376 0.78931 0.80994 0.82490 0.86362 0.86949 0.90083 0.91856 0.92297 0.94344 0.95627 0.96236 0.97520 0.99214 1.00933 1.02485 1.03748 1.06377 1.07200 1.09698 1.10663 1.11947 1.13028 1.13494 1.16719 1.17578 1.18219 1.19948 1.21674 1.22147 1.24564 1.29095 1.30255 1.32319 1.45273 1.46298 1.50626 1.51233 1.70516 22.27333 22.35556 22.49849 22.51803 22.55527 22.56898 22.56943 22.59396 22.60914 22.63752 22.67001 22.67305 22.68334 22.69201 22.77209 22.78187 31.49392 31.57085 41.56448 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 O N N 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 -0.264556 -0.203530 -0.034950 0.015403 0.210032 0.147543 0.074232 0.139696 0.291668 -0.348053 -0.614597 -0.324311 -0.359183 -0.411245 -0.816362 -0.253617 -0.244502 -0.206789 -0.224288 0.247175 0.271893 0.244790 0.250816 0.271223 0.260527 0.234345 0.225108 0.270124 0.220120 0.233852 0.233598 0.230794 0.233047 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 O N N C C C C C C C C C C C C C C C C -0.264556 -0.203530 -0.034950 0.015403 0.210032 0.147543 0.074232 0.139696 0.291668 -0.100879 0.152901 -0.053088 -0.098657 -0.176901 -0.101010 -0.019765 -0.010905 0.026258 0.006507 0.00000 8.09074541e-01 -5.16706545e-01 8.23244715e-02 2.90019123e+02 1.15643923e+01 1.84621452e+02 -3.90639330e+00 -5.61466915e+00 1.13229471e+02 -2.6109 0.0005 0.0007 0.0008 3.7425 8.0805 29.4791 47.8089 70.9361 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3578 47.7643 70.9352 99.6272 107.8327 127.5812 140.2960 179.6290 195.0613 230.5401 267.6729 275.8618 308.7826 323.2528 374.7986 399.3877 427.6505 444.5175 450.7450 503.9686 508.7736 530.5006 547.9069 579.5690 630.3678 658.0022 679.7664 685.3870 705.4199 738.6943 771.4350 780.4735 784.4891 795.4321 830.6409 865.6968 879.4854 896.6112 954.0973 963.2374 980.1626 989.2479 992.3661 1003.2805 1016.8961 1027.7430 1046.8545 1048.5135 1098.8785 1117.6555 1122.0103 1157.3190 1175.0181 1176.0751 1190.8823 1213.0337 1231.2691 1256.4462 1278.7686 1290.2086 1324.2226 1367.9952 1391.6082 1398.7121 1425.5028 1429.1818 1452.7775 1453.1654 1456.8463 1462.0758 1476.9955 1485.8795 1494.4133 1540.3079 1562.1794 1582.8604 1607.7381 1611.2888 1620.2844 2983.8520 3010.4626 3066.4855 3090.9411 3101.1103 3121.9346 3126.9910 3134.3573 3142.0809 3143.2946 3149.3088 3163.8586 3164.1496 3173.3384 4.2565 4.4908 4.2280 3.9872 1.1287 3.2086 1.1691 2.9929 4.5575 5.5544 4.3849 4.9936 4.1978 4.8085 3.3532 3.2615 6.0558 3.4178 3.0830 5.3846 4.8871 5.2947 4.1251 7.4410 5.1851 6.2529 5.5775 4.8060 6.4370 2.0042 2.0398 3.6098 1.5395 3.5181 5.1603 4.2519 1.3944 1.5027 1.5683 4.2320 1.3715 1.6029 1.3295 1.3310 2.4073 2.1979 1.5972 2.0828 2.0379 1.3574 1.6849 1.5419 1.7983 1.0699 2.3794 2.3948 2.5557 3.1871 1.6306 1.9899 3.2748 8.1084 7.4979 1.2329 1.7744 1.3550 1.2553 2.0185 2.5952 1.0661 1.2762 1.8318 1.1882 8.5455 6.9568 6.5936 8.4124 6.6431 7.2062 1.0372 1.0354 1.0963 1.1002 1.0985 1.0858 1.0895 1.0861 1.1028 1.0939 1.0900 1.1007 1.0954 1.1000 0.0022 0.0060 0.0125 0.0233 0.0077 0.0308 0.0136 0.0569 0.1022 0.1739 0.1851 0.2239 0.2358 0.2960 0.2775 0.3065 0.6525 0.3979 0.3691 0.8058 0.7453 0.8779 0.7296 1.4726 1.2139 1.5951 1.5185 1.3302 1.8872 0.6443 0.7152 1.2955 0.5582 1.3115 2.0977 1.8774 0.6355 0.7117 0.8411 2.3135 0.7763 0.9242 0.7714 0.7893 1.4667 1.3678 1.0313 1.3491 1.4499 0.9990 1.2498 1.2168 1.4628 0.8719 1.9881 2.0762 2.2828 2.9644 1.5710 1.9516 3.3835 8.9404 8.5550 1.4211 2.1244 1.6307 1.5610 2.5114 3.2453 1.3427 1.6403 2.3828 1.5634 11.9454 10.0028 9.7333 12.8115 10.1618 11.1464 5.4408 5.5287 6.0738 6.1930 6.2241 6.2353 6.2767 6.2868 6.4146 6.3677 6.3694 6.4919 6.4614 6.5264 0.3255 0.0628 0.8710 7.6872 0.7519 0.2717 0.7986 0.4908 0.4984 0.0672 0.7799 0.4000 3.5213 3.6095 7.5450 0.1578 4.0130 0.7379 8.2509 1.6213 1.2899 1.6896 4.3704 2.4108 8.6624 5.6554 4.5520 15.1484 1.8530 26.6190 42.4103 19.0669 73.2793 2.8173 0.6522 3.8174 0.2215 0.5469 0.4267 1.9284 2.8246 1.3561 0.4541 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