Gaussian 09 GINC-KIMIK2079 CBGUSER 000285094 EM64L-G09RevD.01 27-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 178.12319999999994 0 1 AuxInfo=1/0/N:14,9,13,12,6,5,7,11,8,4,10,3,2,1/CRV:11.3,13.1/rA:35OO1NCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s3;s1s2s8;s1;s11;s12;s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22884.inp" -scrdir="/scratch/" chk=000285094.chk nprocshared=4 mem=3GB #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 000285094 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 10 11 10 4 7 9 5 8 15 6 16 17 7 18 19 20 21 10 22 23 24 25 26 12 27 28 13 29 30 14 31 32 33 34 35 1.3767 1.4675 1.21 1.5053 1.5003 1.4914 1.5505 1.5443 1.1184 1.5376 1.1031 1.1021 1.5439 1.1019 1.1026 1.1112 1.1043 1.4967 1.1156 1.1111 1.102 1.1023 1.0997 1.5241 1.1028 1.1028 1.5334 1.1088 1.1086 1.5264 1.1083 1.1084 1.0963 1.0963 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 10 4 4 7 3 3 3 5 5 8 4 4 4 6 6 16 5 5 5 7 7 18 3 3 3 6 6 20 4 4 4 10 10 22 3 3 3 24 24 25 1 1 2 1 1 1 12 12 27 11 11 11 13 13 29 12 12 12 14 14 31 13 13 13 33 33 34 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 7 9 9 5 8 15 8 15 15 6 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 10 22 23 22 23 23 24 25 26 25 26 26 2 8 8 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 117.0815 106.1338 111.7987 112.1457 107.8462 106.6235 111.4012 112.1468 110.4145 108.3751 106.488 110.3061 111.7323 111.1193 111.4706 105.8023 105.9501 111.4822 110.958 111.1346 111.0744 106.3275 108.3105 106.4421 112.2084 110.7657 112.1422 106.8331 111.4544 109.4045 110.9325 109.2157 111.3024 104.2653 108.8011 109.0185 114.8772 106.9218 108.4426 108.492 121.3186 108.8194 129.8595 103.4781 107.8653 107.8486 113.7455 113.7135 109.6942 110.9285 109.7215 109.753 110.5997 110.6124 105.0664 111.4416 109.985 109.9715 109.684 109.6738 105.9357 111.6917 111.6779 111.1501 107.3322 107.3816 107.37 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 11 11 10 10 10 7 7 7 9 9 9 4 4 4 9 9 9 4 4 4 7 7 7 3 3 3 8 8 8 15 15 15 3 3 3 5 5 5 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 4 4 22 22 23 23 1 1 1 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 11 11 11 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 8 12 27 28 5 8 15 5 8 15 6 20 21 6 20 21 24 25 26 24 25 26 6 16 17 6 16 17 6 16 17 10 22 23 10 22 23 10 22 23 7 18 19 7 18 19 7 18 19 3 20 21 3 20 21 3 20 21 1 2 1 2 1 2 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 33 34 35 33 34 35 33 34 35 -1.1811 178.2916 179.886 59.0682 -59.3409 -21.799 98.8272 -143.1151 100.7713 -138.6026 -20.5448 23.2263 -95.9198 147.5538 -99.1239 141.73 25.2037 177.8494 61.5812 -60.3994 -63.0798 -179.348 58.6715 12.1584 -108.518 134.09 -104.9401 134.3836 16.9915 134.0867 13.4104 -103.9817 165.9724 45.0848 -69.3999 -76.1994 162.9131 48.4284 45.9429 -74.9446 170.5707 1.987 123.016 -118.673 122.1395 -116.8315 1.4796 -120.1104 0.9186 119.2297 -15.5675 100.8132 -139.9345 -136.8208 -20.4402 98.8122 105.0169 -138.6024 -19.35 149.8183 -30.7685 -89.1838 90.2294 25.3982 -155.1886 179.8778 57.381 -57.5879 -63.3733 174.1299 59.161 63.1645 -59.3323 -174.3012 179.9766 58.1134 -58.1824 -58.0378 -179.901 63.8031 57.9423 -63.9209 179.7833 -60.1056 60.102 179.9861 61.9316 -177.8608 -57.9766 177.8812 -61.9112 57.9729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 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= 8001 NPrTT= 39697 LenC2= 7000 LenP2D= 22692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.86D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 136 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00093 0.00204 0.00300 0.00317 0.00398 0.00426 0.00575 0.00733 0.01657 0.02236 0.02318 0.03200 0.03553 0.03658 0.03751 0.04014 0.04304 0.04399 0.04688 0.04841 0.04902 0.04957 0.05136 0.05404 0.05523 0.05557 0.05637 0.05743 0.05869 0.06327 0.06826 0.06924 0.07199 0.07301 0.07609 0.07996 0.08197 0.08303 0.09047 0.09434 0.10870 0.11130 0.11971 0.12165 0.13179 0.13382 0.14021 0.15177 0.15893 0.16008 0.16049 0.16187 0.16486 0.16618 0.19063 0.21066 0.21737 0.22056 0.22225 0.22576 0.23865 0.24575 0.26180 0.26361 0.27095 0.28032 0.29150 0.29471 0.29718 0.29763 0.30646 0.30951 0.31660 0.31953 0.32603 0.32638 0.32741 0.32764 0.32782 0.32824 0.32908 0.33261 0.33352 0.33373 0.33419 0.33457 0.33533 0.33608 0.33744 0.34025 0.34085 0.34113 0.34146 0.34875 0.36350 0.38316 0.49123 0.69974 RFO step: Lambda=-5.22780649D-08. 1 2 3 0.00185561 0.00000346 0.00000000 0.00000224 0.00000132 0.00000132 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.64304 2.82566 2.36962 2.82045 2.80601 2.78178 2.94769 2.91008 2.11537 2.95194 2.08264 2.08814 2.91972 2.08553 2.08597 2.08829 2.11922 2.87010 2.09462 2.08780 2.08740 2.08726 2.11727 2.88855 2.09031 2.09031 2.92402 2.09204 2.09223 2.91724 2.09569 2.09584 2.09030 2.09024 2.08847 2.02664 1.84430 2.00972 1.98727 1.81759 1.93962 1.93166 1.98589 1.89870 1.88982 1.84289 1.92147 1.93229 1.96409 1.93335 1.87079 1.81794 1.92604 1.96593 1.91727 1.95257 1.88398 1.80433 1.92877 1.94842 1.97676 1.92393 1.88234 1.96702 1.93428 1.92153 1.87447 1.91107 1.85135 1.91199 1.93097 1.97219 1.87476 1.88597 1.88487 2.14219 1.92862 2.21235 1.86903 1.89275 1.89446 1.95878 1.96189 1.88498 1.95122 1.90832 1.90435 1.91702 1.91603 1.86483 1.96139 1.91003 1.91188 1.91094 1.91056 1.85606 1.93749 1.93751 1.94320 1.87896 1.88196 1.88209 -0.00848 3.12545 3.13290 1.01553 -1.02822 0.62880 2.77388 -1.40883 2.83792 -1.30018 0.80029 -0.74211 -2.86256 1.32568 -2.96484 1.19790 -0.89704 -3.13542 1.08415 -1.03170 -1.00136 -3.06498 1.10236 -0.26759 -2.39193 1.82582 -2.38209 1.77675 -0.28868 1.79285 -0.33150 -2.39693 3.08901 0.98776 -1.05497 -1.14927 3.03267 0.98993 0.96395 -1.13730 3.10315 -0.16819 1.88866 -2.28765 1.92839 -2.29794 -0.19107 -2.26090 -0.20405 1.90282 0.54620 2.63400 -1.53852 -1.51668 0.57111 2.68177 2.67452 -1.52087 0.58979 2.89036 -0.25927 -1.25757 1.87598 0.74531 -2.40432 -3.11299 1.04353 -0.99030 -1.03784 3.11869 1.08485 1.09114 -1.03552 -3.06936 -3.14023 1.01604 -1.01249 -1.01858 3.13769 1.10916 1.02701 -1.09990 -3.12843 -1.04523 1.04405 3.14109 1.08117 -3.11273 -1.01570 3.10946 -1.08444 1.01259 -0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00004 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00056 0.00068 0.00064 0.00066 -0.00039 -0.00040 -0.00044 -0.00033 -0.00034 -0.00038 -0.00030 -0.00031 -0.00035 2.64295 2.82575 2.36963 2.82039 2.80602 2.78168 2.94768 2.91008 2.11540 2.95198 2.08266 2.08816 2.91960 2.08552 2.08596 2.08830 2.11923 2.87011 2.09471 2.08772 2.08741 2.08726 2.11728 2.88858 2.09028 2.09030 2.92401 2.09204 2.09220 2.91725 2.09568 2.09583 2.09029 2.09024 2.08846 2.02659 1.84426 2.00977 1.98722 1.81765 1.93972 1.93176 1.98584 1.89876 1.88955 1.84290 1.92143 1.93232 1.96413 1.93334 1.87075 1.81770 1.92600 1.96606 1.91722 1.95268 1.88405 1.80415 1.92873 1.94845 1.97678 1.92411 1.88234 1.96686 1.93414 1.92180 1.87411 1.91136 1.85146 1.91208 1.93097 1.97222 1.87479 1.88596 1.88472 2.14220 1.92873 2.21223 1.86910 1.89276 1.89435 1.95887 1.96177 1.88503 1.95111 1.90822 1.90447 1.91699 1.91611 1.86488 1.96139 1.91007 1.91179 1.91094 1.91059 1.85607 1.93752 1.93746 1.94319 1.87896 1.88199 1.88208 -0.00905 3.12447 3.13470 1.01717 -1.02658 0.62830 2.77342 -1.40948 2.83736 -1.30071 0.79958 -0.74271 -2.86305 1.32520 -2.96543 1.19742 -0.89752 -3.13601 1.08346 -1.03222 -1.00201 -3.06572 1.10178 -0.26624 -2.39063 1.82717 -2.38089 1.77791 -0.28747 1.79437 -0.33001 -2.39540 3.08764 0.98706 -1.05589 -1.15052 3.03209 0.98914 0.96256 -1.13802 3.10222 -0.16988 1.88678 -2.28939 1.92669 -2.29984 -0.19282 -2.26262 -0.20597 1.90104 0.54760 2.63523 -1.53714 -1.51509 0.57254 2.68336 2.67599 -1.51957 0.59125 2.88861 -0.26146 -1.25985 1.87327 0.74310 -2.40696 -3.11416 1.04255 -0.99136 -1.03890 3.11781 1.08391 1.09012 -1.03635 -3.07026 -3.13942 1.01682 -1.01170 -1.01800 3.13824 1.10972 1.02769 -1.09926 -3.12778 -1.04562 1.04365 3.14064 1.08083 -3.11307 -1.01608 3.10916 -1.08475 1.01224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000010 0.008531 0.001855 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.649880e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 10 11 10 4 7 9 5 8 15 6 16 17 7 18 19 20 21 10 22 23 24 25 26 12 27 28 13 29 30 14 31 32 33 34 35 1.3986 1.4953 1.2539 1.4925 1.4849 1.4721 1.5599 1.5399 1.1194 1.5621 1.1021 1.105 1.545 1.1036 1.1038 1.1051 1.1214 1.5188 1.1084 1.1048 1.1046 1.1045 1.1204 1.5286 1.1061 1.1061 1.5473 1.1071 1.1072 1.5437 1.109 1.1091 1.1061 1.1061 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 10 4 4 7 3 3 3 5 5 8 4 4 4 6 6 16 5 5 5 7 7 18 3 3 3 6 6 20 4 4 4 10 10 22 3 3 3 24 24 25 1 1 2 1 1 1 12 12 27 11 11 11 13 13 29 12 12 12 14 14 31 13 13 13 33 33 34 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 7 9 9 5 8 15 8 15 15 6 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 10 22 23 22 23 23 24 25 26 25 26 26 2 8 8 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 116.1177 105.6707 115.1485 113.862 104.1401 111.1319 110.676 113.7831 108.7875 108.2785 105.5896 110.0921 110.7118 112.5339 110.773 107.1882 104.1601 110.354 112.6396 109.8514 111.8739 107.944 103.3807 110.5106 111.6364 113.2603 110.2329 107.8502 112.702 110.8258 110.0954 107.399 109.4965 106.0747 109.5491 110.6364 112.9981 107.4158 108.0579 107.995 122.7383 110.5017 126.7583 107.0873 108.4467 108.5448 112.2296 112.4079 108.0016 111.7967 109.3386 109.1114 109.8372 109.7804 106.8468 112.3794 109.4367 109.5428 109.4885 109.4671 106.3444 111.0103 111.0114 111.337 107.6563 107.8286 107.8356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 11 11 10 10 10 7 7 7 9 9 9 4 4 4 9 9 9 4 4 4 7 7 7 3 3 3 8 8 8 15 15 15 3 3 3 5 5 5 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 4 4 22 22 23 23 1 1 1 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 10 11 11 11 4 4 4 4 4 4 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 8 12 27 28 5 8 15 5 8 15 6 20 21 6 20 21 24 25 26 24 25 26 6 16 17 6 16 17 6 16 17 10 22 23 10 22 23 10 22 23 7 18 19 7 18 19 7 18 19 3 20 21 3 20 21 3 20 21 1 2 1 2 1 2 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 33 34 35 33 34 35 33 34 -0.486 179.075 179.502 58.1857 -58.9129 36.0278 158.9316 -80.7198 162.6011 -74.4951 45.8535 -42.52 -164.0128 75.9559 -169.8725 68.6346 -51.3966 -179.6461 62.1172 -59.1119 -57.3735 -175.6102 63.1607 -15.3318 -137.0478 104.6119 -136.4836 101.8004 -16.54 102.7226 -18.9934 -137.3338 176.9874 56.5945 -60.4455 -65.8481 173.759 56.719 55.2305 -65.1624 177.7975 -9.6368 108.2123 -131.0728 110.4886 -131.6624 -10.9475 -129.5402 -11.6911 109.0238 31.2952 150.9169 -88.151 -86.8996 32.7221 153.6543 153.2388 -87.1395 33.7927 165.6056 -14.8552 -72.0532 107.486 42.7033 -137.7576 -178.3613 59.79 -56.74 -59.4637 178.6875 62.1575 62.5176 -59.3312 -175.8612 -179.9218 58.215 -58.0112 -58.3603 179.7765 63.5503 58.8434 -63.0197 -179.2459 -59.8874 59.8198 179.971 61.9463 -178.3465 -58.1953 178.159 -62.1339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:14,9,13,12,6,5,7,11,8,4,10,3,2,1/CRV:11.3,13.1/rA:35OO1NCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s3;s1s2s8;s1;s11;s12;s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.256413 0.000000 4.769764 4.331077 0.000000 3.644202 2.946711 1.505265 0.000000 4.094182 3.559788 2.469891 1.550493 0.000000 5.176770 4.999940 2.467829 2.474181 1.537620 0.000000 5.349113 5.273812 1.500341 2.402495 2.460222 1.543919 0.000000 2.337688 2.454714 2.445545 1.544292 2.567910 3.450682 3.241878 0.000000 5.959388 5.053829 1.491414 2.481425 3.358906 3.345001 2.482407 3.665507 0.000000 1.376725 1.210035 3.779078 2.513092 3.195390 4.446334 4.587330 1.496674 4.797155 0.000000 1.467535 2.687801 6.128205 4.882610 5.204362 6.415135 6.739455 3.715326 7.219865 2.426650 0.000000 2.349276 4.156046 7.069659 5.967235 6.197591 7.207417 7.496754 4.654384 8.302584 3.651415 1.524085 0.000000 3.742002 5.160626 8.507442 7.325222 7.494906 8.584185 8.966286 6.079210 9.681417 4.920335 2.518671 1.533393 0.000000 4.876398 6.564067 9.556552 8.480105 8.601162 9.539457 9.885361 7.161279 10.820207 6.170898 3.877787 2.528305 1.526385 0.000000 3.975035 2.609162 2.178327 1.118361 2.205547 3.327579 3.315447 2.173578 2.527531 2.642939 5.009268 6.280833 7.521481 8.797758 0.000000 4.755722 3.754140 3.130353 2.192713 1.103108 2.191670 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3.274226 2.622045 4.435139 3.015638 4.896165 5.968900 7.182018 8.367435 3.023864 1.776335 0.000000 5.974152 5.401465 2.850489 3.145437 2.203947 1.103617 2.182478 4.121273 4.242678 5.063325 7.151792 8.146136 9.442284 10.547198 3.967324 3.019281 2.347333 0.000000 6.532139 5.303517 3.326922 3.331153 2.232967 1.103849 2.208274 4.680163 4.568134 5.367350 7.542601 8.761203 9.936761 11.202645 3.680456 2.417183 2.907026 1.785243 0.000000 6.872066 6.200816 2.139144 3.342552 3.405754 2.226409 1.105076 4.543528 2.820862 5.827015 8.207417 9.248033 10.650240 11.770020 3.851464 4.174324 4.068690 2.426270 2.775130 0.000000 6.532834 5.315231 2.165751 2.778789 2.942420 2.200741 1.121445 4.263406 2.714260 5.270063 7.711009 8.952217 10.244594 11.513181 2.763398 3.301410 3.949718 3.076952 2.420740 1.799607 0.000000 2.730764 3.087065 2.744913 2.194026 3.552480 4.531938 4.161756 1.108425 2.850070 2.131227 4.111112 4.998627 6.438783 7.502789 2.549457 4.137824 3.695430 4.918891 5.480828 4.870059 4.608353 0.000000 2.539194 3.256036 2.762166 2.182010 2.825580 3.805682 3.942813 1.104815 3.583748 2.155781 3.993521 4.762639 6.241272 7.241101 3.092919 3.628997 2.485094 3.867300 4.820239 4.579953 4.705006 1.768441 0.000000 6.415409 6.107433 2.115487 3.442636 4.501854 4.135556 2.714487 4.107660 1.104603 5.526437 7.825093 8.739511 10.205513 11.234443 3.721786 5.280549 5.140890 4.475939 4.922108 2.605295 2.997977 3.793854 4.342691 0.000000 4.948100 4.903806 2.129085 2.795636 4.235442 4.503346 3.431196 2.873283 1.104530 4.197218 6.328413 7.187115 8.639235 9.647809 3.023790 4.957515 4.728787 4.912584 5.420351 3.786203 3.757374 2.222954 3.277640 1.780583 0.000000 5.849886 5.045436 2.170492 2.816141 4.073571 4.108809 2.818798 3.643900 1.120410 4.758188 7.093073 8.204203 9.554635 10.731644 2.538820 4.536020 4.916517 4.824472 4.742061 3.301521 2.588759 3.318189 4.313537 1.800758 1.799982 0.000000 2.122764 2.686634 6.446421 5.090236 5.128547 6.659004 7.318787 4.113749 7.205491 2.710214 1.106146 2.199855 2.824182 4.263358 5.250083 4.973409 4.605479 6.941168 7.223693 8.252103 7.706638 4.676323 4.287338 8.207661 6.854451 7.448594 0.000000 2.124026 2.703635 6.514357 5.211525 5.728786 7.261744 7.578708 4.108476 6.920029 2.717011 1.106142 2.202064 2.851009 4.281688 5.132048 5.599520 5.469829 7.693161 7.894488 8.528884 7.837802 4.265157 4.562103 7.965344 6.402165 7.024323 1.789796 0.000000 2.661101 4.649176 7.330830 6.338419 6.950773 8.345502 8.592594 4.873928 7.658219 3.987888 2.163978 1.107058 2.186865 2.804719 6.603703 7.168678 6.441405 8.496936 9.177816 9.351768 9.103179 4.813031 4.842842 8.541974 6.901301 8.055168 3.103408 2.532750 0.000000 2.632093 4.626898 7.235525 6.209460 6.441303 7.800132 8.332702 4.844669 7.879754 3.959598 2.161123 1.107158 2.186208 2.807687 6.670189 6.674030 5.702469 7.794328 8.585053 9.065889 8.961462 5.143827 4.546774 8.728903 7.283296 8.393726 2.544829 3.102060 1.778151 0.000000 4.131001 5.215207 8.887735 7.606956 7.660205 9.154700 9.838043 6.458264 9.565869 5.145583 2.777462 2.183137 1.108990 2.180661 7.794259 7.532920 7.015105 9.315399 9.731808 10.720812 10.279327 6.840870 6.457722 10.536807 9.063718 9.857867 2.598552 3.183732 3.099938 2.537581 0.000000 4.149372 5.231527 8.965183 7.711353 8.091091 9.621761 10.058014 6.480028 9.384577 5.165867 2.777541 2.184571 1.109072 2.180445 7.735538 7.971130 7.625963 9.909428 10.255929 10.963036 10.401456 6.596508 6.670041 10.383246 8.760836 9.570966 3.143229 2.628852 2.543558 3.100528 1.775427 0.000000 5.145356 6.956648 9.849807 8.813103 9.002069 10.371130 10.951567 7.440567 10.436276 6.468389 4.251239 2.833562 2.197983 1.106140 9.209571 9.148368 8.226193 10.325875 11.112846 11.677519 11.569759 7.647963 7.149591 11.275906 9.768158 10.925998 4.487688 4.841727 3.165518 2.620954 2.545847 3.107075 0.000000 5.158343 6.967793 9.918016 8.902019 9.371916 10.786218 11.148744 7.457524 10.267144 6.482978 4.250082 2.833035 2.197975 1.106110 9.157972 9.513182 8.754233 10.865942 11.575626 11.899433 11.677187 7.426683 7.340779 11.129336 9.483774 10.664288 4.824697 4.493375 2.617209 3.170112 3.107220 2.546792 1.785839 0.000000 5.947743 7.419169 10.826953 9.667363 9.909683 11.375340 11.928724 8.341109 11.332078 7.170690 4.742153 3.532523 2.201377 1.105171 9.879168 9.895226 9.244151 11.469823 12.048197 12.746565 12.419111 8.494235 8.256515 12.251634 10.657056 11.674928 4.950687 4.976600 3.821023 3.823117 2.526141 2.524726 1.787042 1.787097 0.000000 1.9146571 0.2018363 0.1946161 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= 175 176 176 176 176 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 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= 8001 NPrTT= 39697 LenC2= 6915 LenP2D= 22317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.80D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -635.757273244867 -635.880600361018 -0.123327116151 -636.000568209815 -0.119967848798 -635.084517031804 0.916051178011 -636.000690275793 -0.916173243989 -636.106642736080 -0.105952460287 -636.107786073695 -0.001143337615 -636.107983335089 -0.000197261394 -636.108007063988 -0.000023728899 -636.108104392597 -0.000097328609 -636.108104115915 0.000000276682 -636.108104646458 -0.000000530543 -636.108104702665 -0.000000056208 -636.108104736584 -0.000000033919 -636.108104737376 -0.000000000792 -636.108104737392 -0.000000000016 -636.108104737431 -0.000000000039 -636.108104737 17 6.333941025983e+02 -3.313414840294e+03 1.128567968001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853859. IVT= 120176 IEndB= 120176 NGot= 402653184 MDV= 263863478 LenX= 263863478 LenY= 263829913 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.10006623e-02 -4.89989214e-01 -3.75823527e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001308469 -0.001762481 -0.016998383 -0.005236661 0.005053066 0.068459911 -0.014229051 -0.004143316 0.014655904 0.003758084 0.012836246 -0.004325421 0.003830409 -0.005081664 0.010434110 -0.005813894 -0.010046098 -0.003177505 0.006992455 0.008019544 -0.013194398 -0.011010696 0.004724171 -0.004970037 0.004548713 0.008174486 -0.008021528 0.002007442 -0.003740860 -0.056104352 -0.000430098 -0.000147934 -0.007337737 0.002590806 0.000032879 0.002527770 0.001385918 -0.000149800 0.001779757 0.006381951 -0.000900360 -0.000131297 -0.001485936 -0.000176309 -0.009007608 -0.000923062 -0.000095267 0.000711450 0.002560630 0.000630189 -0.000674122 0.000038566 -0.000932112 -0.001774175 -0.001328671 -0.000042712 0.001126850 -0.002000532 -0.003737072 0.000536178 0.000087229 0.003540762 0.001661422 -0.000785472 -0.004114821 0.005076511 0.001978521 -0.000015776 0.005509174 -0.001814882 0.000206073 -0.000723313 0.000529738 0.000563605 0.001400511 -0.003896246 -0.007087932 0.006400092 0.004052733 -0.000760630 0.002540262 0.004269768 -0.000207394 0.002653850 0.000444671 0.001052507 0.002879906 0.000116092 -0.000860639 0.002875877 -0.000602391 -0.000609799 0.000035719 -0.000405779 0.000761577 -0.000033408 -0.002403885 -0.005413942 -0.002837950 -0.000706237 0.005332895 -0.003577414 0.006191299 -0.000901082 0.001623394 0.068459911 0.009935670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -636.123346401398 -636.123395144947 -0.000048743548 -636.123445146307 -0.000050001361 -636.123445008242 0.000000138065 -636.123445441461 -0.000000433218 -636.123445439022 0.000000002439 -636.123445453207 -0.000000014185 -636.123445455121 -0.000000001914 -636.123445455161 -0.000000000040 -636.123445455151 0.000000000010 -636.123445455 10 6.328968474446e+02 -3.289077121820e+03 1.116670906325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853859. IVT= 120176 IEndB= 120176 NGot= 402653184 MDV= 263863478 LenX= 263863478 LenY= 263829913 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798575 -18.754978 -13.982885 -10.022657 -9.949382 -9.922869 -9.910914 -9.907531 -9.905869 -9.899092 -9.897459 -9.887586 -9.885620 -9.884950 -1.000081 -0.922869 -0.842310 -0.730041 -0.709561 -0.695377 -0.663829 -0.620255 -0.602037 -0.574404 -0.525348 -0.518305 -0.508971 -0.484762 -0.444470 -0.439772 -0.428615 -0.423641 -0.407000 -0.397404 -0.388018 -0.383501 -0.372810 -0.370195 -0.354323 -0.349314 -0.334371 -0.324078 -0.317201 -0.314256 -0.306427 -0.302102 -0.296454 -0.292256 -0.291673 -0.285955 -0.281898 -0.270743 -0.250879 -0.222079 -0.159063 -0.040452 0.051656 0.075192 0.082981 0.088467 0.090611 0.107019 0.113572 0.114731 0.127682 0.129721 0.134952 0.138700 0.142660 0.145452 0.149191 0.152591 0.159974 0.170687 0.174509 0.175470 0.177718 0.185189 0.190915 0.196910 0.198008 0.202001 0.222371 0.226551 0.230864 0.235635 0.240470 0.242113 0.253554 0.257944 0.265233 0.266056 0.272872 0.283334 0.294167 0.301502 0.303787 0.309305 0.319731 0.322002 0.331568 0.338849 0.348287 0.355650 0.360112 0.380696 0.390590 0.400819 0.405004 0.412025 0.425715 0.442707 0.455231 0.461747 0.477066 0.481539 0.490332 0.498241 0.501445 0.516709 0.529038 0.559585 0.572547 0.610774 0.630937 0.687790 0.749940 0.784644 0.798000 0.833886 0.842055 0.847654 0.856419 0.873437 0.903311 0.924902 0.938736 0.944814 0.953139 0.962076 0.984320 0.988781 1.003332 1.015257 1.020892 1.043992 1.054711 1.077927 1.080776 1.092454 1.098273 1.116838 1.127652 1.134453 1.143772 1.159392 1.176169 1.198152 1.232710 1.245520 1.253847 1.276768 1.408759 1.426909 1.511341 1.571021 1.682595 1.751822 22.401827 22.482436 22.508942 22.570913 22.583094 22.593705 22.629749 22.634222 22.658265 22.679310 22.693527 31.555460 41.516401 41.557072 29.115594 29.116985 22.049034 15.957307 15.958964 15.959396 15.958377 15.957631 15.954637 15.959166 15.957328 15.957938 15.957733 15.957480 2.484877 2.812536 1.675837 1.431808 1.483942 1.421375 1.501020 1.523305 1.487217 1.557490 1.246487 1.388659 1.599815 1.573321 1.204567 1.147921 1.202511 1.133498 1.175988 1.873293 1.232629 1.033892 0.989301 1.285112 1.214908 1.314454 1.214571 1.330812 1.437846 1.337225 1.422502 1.423262 1.405612 1.526183 1.626876 1.070241 1.370006 1.149395 2.244912 2.410745 1.664899 2.250109 2.050647 1.195140 1.127849 1.028618 1.108856 1.229486 1.092940 1.349771 1.109374 1.329795 1.208256 1.402035 1.220716 1.331208 1.260543 1.199293 1.310542 1.245724 0.916786 1.162945 1.485409 1.263105 1.475737 1.335994 1.285205 1.490674 1.338249 1.358747 1.357119 1.596492 1.584466 1.534978 1.128861 1.635968 1.441125 1.380028 1.384090 1.237886 1.253616 1.479513 1.287697 1.621969 1.495496 1.660412 1.363709 1.843418 1.632889 2.304551 1.772347 1.424640 1.758035 1.924950 2.146761 1.970199 2.420725 2.072772 2.255215 2.506213 2.392120 2.356789 2.547283 1.834941 1.921921 2.617460 2.007531 1.870364 2.030656 1.930916 2.333232 2.258480 2.531526 2.447354 2.416946 2.680166 2.578736 2.904740 2.874921 2.839478 2.735327 3.015294 2.988543 3.021540 2.797142 2.955255 2.926835 3.038481 2.877672 2.740671 2.450194 2.852896 2.763886 2.647019 2.631593 2.620341 2.635641 2.614563 2.627298 2.710009 2.641688 2.635139 2.585624 2.682528 2.703657 2.735245 2.707121 2.967749 2.812433 3.218466 2.930276 3.810013 5.023203 5.330563 57.405376 57.410968 57.402087 57.405192 57.404400 57.410341 57.394257 57.391529 57.372261 57.384635 57.374813 80.072426 105.849752 105.840638 6.328968474446D+02 PT24715.700S 2018-03-27T15:50:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.250992 -0.218982 -0.115293 -0.033211 -0.493428 -0.468057 -0.424068 -0.576092 -0.654457 0.233221 -0.281565 -0.363579 -0.350938 -0.700727 0.251969 0.235785 0.228441 0.228199 0.232675 0.224085 0.216068 0.265387 0.249163 0.226768 0.233238 0.200595 0.221988 0.221822 0.209089 0.207043 0.197387 0.197947 0.214803 0.215360 0.220353 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79858 -18.75498 -13.98289 -10.02266 -9.94938 -9.92287 -9.91091 -9.90753 -9.90587 -9.89909 -9.89746 -9.88759 -9.88562 -9.88495 -1.00008 -0.92287 -0.84231 -0.73004 -0.70956 -0.69538 -0.66383 -0.62025 -0.60204 -0.57440 -0.52535 -0.51830 -0.50897 -0.48476 -0.44447 -0.43977 -0.42862 -0.42364 -0.40700 -0.39740 -0.38802 -0.38350 -0.37281 -0.37019 -0.35432 -0.34931 -0.33437 -0.32408 -0.31720 -0.31426 -0.30643 -0.30210 -0.29645 -0.29226 -0.29167 -0.28596 -0.28190 -0.27074 -0.25088 -0.22208 -0.15906 -0.04045 0.05166 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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 34 H 1S 2S 35 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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|34 H 1S|2S|35 H 1S|2S 1.13242 0.85925 0.95230 0.90116 0.97430 1.24284 1.19383 0.15497 0.45102 0.40189 1.13253 0.85916 0.97530 0.86092 1.31103 1.02100 1.04534 0.45067 0.35450 0.23794 1.15944 0.83082 0.83404 0.76410 0.90421 0.90021 1.19566 0.09758 0.04699 0.38836 1.17441 0.81410 0.73230 0.55032 0.81640 0.86961 0.88947 -0.00374 0.02188 0.09389 1.17430 0.81422 0.72519 0.63030 0.87316 0.85630 0.92840 0.12675 0.11123 0.23315 1.17430 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0.51065 0.27719 0.51066 0.27743 0.51110 0.27052 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.263982 -0.248394 -0.121415 0.041356 -0.472990 -0.431742 -0.385898 -0.605334 -0.639178 0.261077 -0.265215 -0.367778 -0.345784 -0.686758 0.218954 0.236056 0.211904 0.222822 0.206212 0.226497 0.175295 0.244629 0.262160 0.227458 0.219836 0.189389 0.220588 0.220460 0.206891 0.207240 0.196752 0.196435 0.212163 0.211907 0.218387 0.00000 2.63058400e-01 1.93201884e-01 -2.44923258e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6686 0.4911 -0.6225 1.0372 -73.3733 -83.8867 -93.3411 -0.8877 -0.9141 2.2386 10.1604 -0.3530 -9.8074 -0.8877 -0.9141 2.2386 1.1904 15.3073 2.3405 -8.5636 2.8072 13.6291 -1.9426 4.4032 1.8640 2.7912 -6575.0030 -596.5999 -358.4927 -84.3318 83.1828 -67.1707 21.7125 34.4473 43.2883 -1209.0239 -1203.5940 -153.7160 7.6378 17.2152 -16.0251 0 -636.1234455 6.5E-9 2.045E-5 7.5540154,-0.2624379,-7.2915776,-0.660011,-0.6796293,1.6643416 C01 [X(C11H21N1O2)] 0.2630584 0.1932019 -0.2449233 @ -0.000022751 -0.000002974 0.000017084 -0.000000707 0.000030790 -0.000016658 0.000021650 0.000035284 -0.000057065 0.000011898 0.000023424 -0.000009259 -0.000043432 -0.000010278 0.000023792 0.000026528 -0.000015738 -0.000057809 -0.000011469 -0.000030256 0.000077420 -0.000011012 -0.000082299 -0.000026462 -0.000004554 -0.000078028 0.000004860 -0.000007251 -0.000029807 0.000011574 0.000003211 -0.000018530 0.000014728 0.000013503 0.000001230 -0.000016103 0.000006302 0.000009033 0.000013277 0.000000426 -0.000002933 -0.000014146 0.000023866 -0.000003064 0.000025131 -0.000002048 0.000009702 0.000014837 -0.000004580 0.000013766 -0.000008168 -0.000000917 0.000009740 0.000008236 0.000009403 -0.000002489 0.000010564 0.000001074 0.000001590 -0.000014582 -0.000000527 -0.000002342 -0.000006935 -0.000002356 0.000032647 0.000005589 0.000005818 0.000026516 0.000002616 -0.000005227 0.000006246 0.000002626 0.000003981 0.000010056 0.000011706 -0.000001288 0.000010157 0.000006886 -0.000007980 0.000011245 -0.000012460 0.000009685 0.000011956 -0.000008078 -0.000008194 0.000005515 -0.000004515 0.000004643 0.000005356 0.000007400 0.000001220 0.000004725 -0.000003159 -0.000006203 0.000002207 -0.000004618 0.000000715 0.000006442 0.000005763 -0.000002858 0.000002820 -0.000000820 -0.000000568 0.000008288 -0.000003252 178.12319999999994 AuxInfo=1/0/N:14,9,13,12,6,5,7,11,8,4,10,3,2,1/CRV:11.3,13.1/rA:35OO1NCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s3;s1s2s8;s1;s11;s12;s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000285094 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:14,9,13,12,6,5,7,11,8,4,10,3,2,1/CRV:11.3,13.1/rA:35OO1NCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s3;s1s2s8;s1;s11;s12;s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21807.inp" -scrdir="/scratch/" chk=000285094-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 000285094 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000207 0.000057 0.106793 0.029288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.022747e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 903.3859304922 182 420 182 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:14,9,13,12,6,5,7,11,8,4,10,3,2,1/CRV:11.3,13.1/rA:35OO1NCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s3;s1s2s8;s1;s11;s12;s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329274 0.000000 4.892067 4.376808 0.000000 3.757027 2.910030 1.492517 0.000000 4.300361 3.256007 2.407951 1.559851 0.000000 5.725473 4.782536 2.377791 2.486556 1.562101 0.000000 6.038425 5.162813 1.484879 2.372700 2.451159 1.545047 0.000000 2.398099 2.481645 2.501252 1.539946 2.596532 3.753451 3.733137 0.000000 5.462287 5.036155 1.472055 2.502381 3.762441 3.741544 2.477962 3.156241 0.000000 1.398638 1.253949 3.859384 2.546265 3.155134 4.624220 4.896925 1.518791 4.503160 0.000000 1.495276 2.750145 6.256279 4.989883 5.347240 6.861177 7.308762 3.787842 6.828453 2.456284 0.000000 2.432177 4.244854 7.299792 6.180414 6.559802 8.004854 8.440318 4.813952 7.818666 3.733044 1.528555 0.000000 3.830951 5.221924 8.716292 7.507043 7.776907 9.269419 9.794486 6.226998 9.249451 4.991310 2.546984 1.547323 0.000000 4.999878 6.664190 9.847668 8.743972 9.040221 10.478375 10.984364 7.372207 10.340635 6.285466 3.925338 2.568314 1.543736 0.000000 4.090463 2.710459 2.158818 1.119407 2.193378 3.092857 2.810109 2.169289 2.691712 2.744233 5.142546 6.463662 7.687390 9.012861 0.000000 4.539438 2.978026 3.265399 2.197465 1.102088 2.230308 3.151051 3.194445 4.467254 3.306587 5.337568 6.681564 7.746743 9.108247 2.324928 0.000000 3.882012 3.313411 3.046007 2.207564 1.104998 2.210333 3.274226 2.622046 4.435139 3.015638 4.896165 5.968900 7.182018 8.367434 3.023864 1.776335 0.000000 5.974152 5.401465 2.850489 3.145437 2.203947 1.103617 2.182478 4.121273 4.242678 5.063325 7.151792 8.146136 9.442284 10.547198 3.967323 3.019280 2.347333 0.000000 6.532138 5.303516 3.326921 3.331153 2.232967 1.103849 2.208273 4.680163 4.568133 5.367349 7.542601 8.761203 9.936761 11.202645 3.680455 2.417183 2.907026 1.785242 0.000000 6.872066 6.200816 2.139145 3.342552 3.405755 2.226410 1.105077 4.543528 2.820862 5.827016 8.207417 9.248034 10.650241 11.770020 3.851465 4.174325 4.068691 2.426271 2.775130 0.000000 6.532834 5.315230 2.165751 2.778788 2.942420 2.200741 1.121444 4.263406 2.714259 5.270063 7.711008 8.952217 10.244594 11.513180 2.763398 3.301410 3.949718 3.076952 2.420739 1.799608 0.000000 2.730764 3.087065 2.744912 2.194026 3.552480 4.531938 4.161756 1.108424 2.850069 2.131227 4.111112 4.998627 6.438784 7.502789 2.549457 4.137824 3.695429 4.918891 5.480827 4.870059 4.608352 0.000000 2.539194 3.256036 2.762166 2.182009 2.825580 3.805682 3.942813 1.104815 3.583748 2.155782 3.993521 4.762639 6.241273 7.241101 3.092919 3.628998 2.485094 3.867300 4.820239 4.579953 4.705006 1.768440 0.000000 6.415409 6.107433 2.115487 3.442636 4.501854 4.135556 2.714487 4.107660 1.104603 5.526437 7.825093 8.739511 10.205514 11.234443 3.721787 5.280549 5.140890 4.475939 4.922107 2.605295 2.997977 3.793854 4.342691 0.000000 4.948099 4.903806 2.129085 2.795636 4.235441 4.503346 3.431196 2.873282 1.104530 4.197218 6.328413 7.187115 8.639235 9.647809 3.023790 4.957515 4.728787 4.912584 5.420351 3.786203 3.757374 2.222953 3.277639 1.780584 0.000000 5.849886 5.045436 2.170492 2.816142 4.073571 4.108809 2.818798 3.643900 1.120410 4.758188 7.093073 8.204203 9.554635 10.731644 2.538821 4.536021 4.916517 4.824472 4.742061 3.301521 2.588759 3.318189 4.313537 1.800758 1.799982 0.000000 2.122764 2.686633 6.446421 5.090235 5.128546 6.659004 7.318787 4.113749 7.205491 2.710213 1.106145 2.199855 2.824183 4.263358 5.250082 4.973409 4.605479 6.941167 7.223693 8.252103 7.706637 4.676322 4.287338 8.207661 6.854450 7.448594 0.000000 2.124026 2.703635 6.514357 5.211525 5.728786 7.261743 7.578708 4.108476 6.920029 2.717011 1.106142 2.202065 2.851010 4.281688 5.132047 5.599520 5.469829 7.693161 7.894488 8.528884 7.837801 4.265157 4.562103 7.965344 6.402165 7.024323 1.789796 0.000000 2.661101 4.649176 7.330830 6.338419 6.950773 8.345502 8.592594 4.873928 7.658219 3.987889 2.163978 1.107058 2.186866 2.804719 6.603703 7.168678 6.441405 8.496936 9.177815 9.351769 9.103179 4.813031 4.842842 8.541975 6.901301 8.055168 3.103408 2.532750 0.000000 2.632094 4.626898 7.235525 6.209460 6.441303 7.800132 8.332703 4.844669 7.879754 3.959598 2.161123 1.107158 2.186208 2.807686 6.670188 6.674030 5.702469 7.794329 8.585053 9.065890 8.961462 5.143827 4.546774 8.728903 7.283296 8.393727 2.544829 3.102060 1.778151 0.000000 4.131002 5.215207 8.887734 7.606956 7.660205 9.154700 9.838043 6.458264 9.565869 5.145583 2.777462 2.183138 1.108989 2.180661 7.794259 7.532921 7.015106 9.315400 9.731808 10.720813 10.279327 6.840870 6.457722 10.536808 9.063718 9.857868 2.598553 3.183732 3.099939 2.537581 0.000000 4.149373 5.231527 8.965183 7.711353 8.091091 9.621761 10.058014 6.480028 9.384578 5.165867 2.777541 2.184571 1.109072 2.180445 7.735538 7.971131 7.625963 9.909428 10.255929 10.963037 10.401456 6.596508 6.670041 10.383247 8.760836 9.570966 3.143229 2.628853 2.543558 3.100528 1.775426 0.000000 5.145356 6.956648 9.849806 8.813102 9.002068 10.371130 10.951567 7.440567 10.436276 6.468389 4.251239 2.833561 2.197982 1.106139 9.209570 9.148369 8.226193 10.325874 11.112845 11.677519 11.569758 7.647963 7.149591 11.275906 9.768158 10.925998 4.487688 4.841727 3.165518 2.620953 2.545847 3.107075 0.000000 5.158344 6.967793 9.918016 8.902019 9.371916 10.786218 11.148744 7.457524 10.267145 6.482979 4.250083 2.833035 2.197975 1.106110 9.157972 9.513183 8.754233 10.865942 11.575626 11.899434 11.677187 7.426684 7.340779 11.129337 9.483774 10.664288 4.824697 4.493376 2.617210 3.170112 3.107220 2.546792 1.785839 0.000000 5.947743 7.419169 10.826953 9.667363 9.909683 11.375340 11.928725 8.341109 11.332078 7.170691 4.742153 3.532523 2.201376 1.105172 9.879168 9.895226 9.244152 11.469823 12.048197 12.746565 12.419111 8.494236 8.256516 12.251635 10.657056 11.674928 4.950687 4.976601 3.821023 3.823117 2.526141 2.524726 1.787043 1.787097 0.000000 C11H21NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:14,9,13,12,6,5,7,11,8,4,10,3,2,1/CRV:11.3,13.1/rA:35OO1NCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3s6;s4;s3;s1s2s8;s1;s11;s12;s13;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9146572 0.2018363 0.1946161 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= 8001 NPrTT= 39697 LenC2= 6915 LenP2D= 22317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.80D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -635.775945258893 -635.891179581185 -0.115234322292 -635.962516379537 -0.071336798351 -635.384375810975 0.578140568561 -636.071865914271 -0.687490103296 -636.107911017147 -0.036045102876 -636.122813990831 -0.014902973684 -636.123384487883 -0.000570497052 -636.123412103323 -0.000027615440 -636.123469324134 -0.000057220811 -636.123469404426 -0.000000080292 -636.123469483169 -0.000000078743 -636.123469506780 -0.000000023611 -636.123469512122 -0.000000005341 -636.123469512885 -0.000000000763 -636.123469512976 -0.000000000092 -636.123469512955 0.000000000022 -636.123469513 17 6.328967713757e+02 -3.289077109762e+03 1.116670938381e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854167. IVT= 120484 IEndB= 120484 NGot= 939524096 MDV= 800734082 LenX= 800734082 LenY= 800700517 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= 16653 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141743891. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.99D-15 1.00D-09 XBig12= 1.31D+02 3.41D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.99D-15 1.00D-09 XBig12= 1.83D+01 1.02D+00. 105 vectors produced by pass 2 Test12= 6.99D-15 1.00D-09 XBig12= 7.42D-02 2.76D-02. 104 vectors produced by pass 3 Test12= 6.99D-15 1.00D-09 XBig12= 1.85D-05 3.03D-04. 45 vectors produced by pass 4 Test12= 6.99D-15 1.00D-09 XBig12= 6.66D-10 2.03D-06. 3 vectors produced by pass 5 Test12= 6.99D-15 1.00D-09 XBig12= 2.63D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 467 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.211 -0.629 117.956 -0.653 -2.319 108.077 214.635 1.608 192.529 -4.218 -17.416 197.669 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1585.700S 2018-03-29T04:02:32.000+02:00 -18.79857 -18.75497 -13.98289 -10.02265 -9.94938 -9.92287 -9.91092 -9.90754 -9.90587 -9.89909 -9.89746 -9.88759 -9.88562 -9.88495 -1.00008 -0.92287 -0.84231 -0.73004 -0.70956 -0.69538 -0.66383 -0.62025 -0.60204 -0.57440 -0.52535 -0.51830 -0.50897 -0.48476 -0.44447 -0.43977 -0.42862 -0.42364 -0.40700 -0.39740 -0.38802 -0.38350 -0.37281 -0.37020 -0.35432 -0.34931 -0.33437 -0.32408 -0.31720 -0.31426 -0.30643 -0.30210 -0.29645 -0.29226 -0.29167 -0.28595 -0.28190 -0.27074 -0.25088 -0.22208 -0.15907 -0.04045 0.05166 0.07518 0.08298 0.08847 0.09061 0.10701 0.11357 0.11473 0.12768 0.12973 0.13495 0.13870 0.14267 0.14545 0.14919 0.15258 0.15997 0.17069 0.17451 0.17548 0.17771 0.18519 0.19092 0.19692 0.19800 0.20200 0.22237 0.22655 0.23088 0.23563 0.24047 0.24211 0.25356 0.25795 0.26523 0.26605 0.27287 0.28333 0.29416 0.30150 0.30377 0.30931 0.31973 0.32200 0.33156 0.33885 0.34828 0.35565 0.36012 0.38071 0.39057 0.40081 0.40501 0.41200 0.42572 0.44271 0.45522 0.46175 0.47706 0.48154 0.49033 0.49826 0.50143 0.51672 0.52903 0.55957 0.57254 0.61075 0.63094 0.68781 0.74994 0.78466 0.79798 0.83391 0.84204 0.84765 0.85642 0.87344 0.90332 0.92490 0.93874 0.94480 0.95314 0.96207 0.98431 0.98877 1.00333 1.01526 1.02089 1.04400 1.05471 1.07793 1.08078 1.09245 1.09827 1.11684 1.12765 1.13445 1.14377 1.15939 1.17617 1.19816 1.23272 1.24552 1.25385 1.27679 1.40876 1.42692 1.51133 1.57101 1.68259 1.75183 22.40183 22.48244 22.50894 22.57091 22.58309 22.59371 22.62975 22.63422 22.65827 22.67931 22.69353 31.55545 41.51640 41.55708 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.263982 -0.248413 -0.121278 0.041373 -0.473019 -0.431713 -0.386023 -0.605457 -0.639258 0.261127 -0.265166 -0.367796 -0.345803 -0.686744 0.218904 0.236066 0.211924 0.222829 0.206208 0.226523 0.175310 0.244642 0.262170 0.227480 0.219865 0.189431 0.220569 0.220447 0.206896 0.207234 0.196763 0.196436 0.212160 0.211907 0.218383 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 O O N C C C C C C C C C C C -0.263982 -0.248413 -0.121278 0.260277 -0.025029 -0.002676 0.015811 -0.098645 -0.002482 0.261127 0.175851 0.046334 0.047396 -0.044293 0.00000 2.69801033e-01 2.40213604e-01 -1.89634422e-01 1.71210617e+02 -6.28747598e-01 1.17955958e+02 -6.53159509e-01 -2.31906085e+00 1.08077101e+02 -0.0005 0.0005 0.0008 4.5450 5.7843 12.7075 16.9104 34.6537 41.3541 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2539 34.5155 41.2274 49.9865 58.1434 80.1390 109.7528 129.4723 160.1982 176.0073 196.3815 221.2103 232.9610 236.2159 279.7267 298.0714 383.5190 402.6585 420.7832 501.4535 543.8661 568.1169 625.8089 676.6875 739.1355 769.4529 797.3308 836.4418 852.7520 867.9241 892.4809 911.8996 930.4222 931.6136 937.0138 986.2502 1028.3934 1040.8207 1053.0281 1079.5519 1083.6493 1105.4952 1116.5847 1124.4293 1132.9647 1141.3259 1147.0656 1182.2148 1198.6977 1211.3103 1212.3313 1223.4301 1246.3180 1270.7860 1272.7775 1281.6571 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