Gaussian 09 GINC-KIMIK2035 CBGUSER 000271757 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.15809999999988 0 1 AuxInfo=1/0/N:19,18,10,11,15,13,12,7,17,16,14,8,9,5,6,4,3,1,2/E:(3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:37OOO1O1CCCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s7;s1s8;s6;s6;s8;s9;s12;s13s14;s2s3;s4s14;s16;s17;s5;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27906.inp" -scrdir="/scratch/" chk=000271757.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 000271757 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 18 18 18 19 19 19 5 9 6 16 16 17 6 7 20 10 11 8 21 22 9 12 13 23 24 25 26 27 28 14 29 15 30 15 17 31 18 19 32 33 34 35 36 37 1.4888 1.3751 1.4744 1.3747 1.2079 1.2157 1.5543 1.548 1.11 1.5234 1.5183 1.4986 1.1038 1.11 1.4244 1.3787 1.389 1.1047 1.095 1.0951 1.1014 1.1012 1.0952 1.4147 1.0884 1.4011 1.0855 1.4054 1.4891 1.0971 1.4902 1.5043 1.1023 1.1006 1.1021 1.0967 1.0966 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 6 1 1 1 6 6 7 2 2 2 5 5 10 5 5 5 8 8 21 7 7 9 1 1 8 6 6 6 23 23 24 6 6 6 26 26 27 8 8 14 9 9 15 12 12 15 13 13 14 2 2 3 4 4 14 16 16 16 32 32 33 17 17 17 35 35 36 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 16 6 7 20 7 20 20 5 10 11 10 11 11 8 21 22 21 22 22 9 12 12 8 13 13 23 24 25 24 25 25 26 27 28 27 28 28 14 29 29 15 30 30 15 17 17 14 31 31 3 18 18 14 19 19 32 33 34 33 34 34 35 36 37 36 37 37 107.8972 121.7648 107.6312 107.1087 102.7554 115.4151 110.0663 112.8956 102.9497 108.5328 109.3817 110.3614 111.6242 113.4255 103.4425 111.6445 111.4373 112.2993 111.0333 107.066 108.5257 131.8556 119.6137 113.0026 123.9445 123.0465 110.3555 112.2259 112.271 106.6563 106.7539 108.2735 110.9491 111.4167 112.09 107.5128 107.1185 107.5189 118.6198 120.571 120.8092 116.3514 121.7214 121.9272 120.4959 122.1799 117.324 121.8723 119.4838 118.6439 123.1811 108.1436 128.6728 121.1874 120.5315 118.2808 112.4917 110.899 110.5042 108.0825 107.5145 107.133 111.9338 111.8956 110.4453 108.1712 107.1183 107.0337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 16 16 16 6 6 1 1 1 7 7 7 20 20 20 1 1 1 6 6 6 20 20 20 2 2 2 5 5 5 11 11 11 2 2 2 5 5 5 10 10 10 5 5 21 21 22 22 7 7 12 12 7 7 9 9 1 1 8 8 8 8 29 29 9 9 30 30 12 12 17 17 12 12 15 15 2 2 2 3 3 3 4 4 4 14 14 14 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 5 5 5 9 9 6 6 6 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 6 7 20 8 13 5 10 11 3 18 2 10 11 2 10 11 2 10 11 8 21 22 8 21 22 8 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 12 9 12 9 12 1 13 1 13 14 29 14 29 15 30 15 30 15 17 15 17 14 31 14 31 13 31 13 31 4 19 4 19 32 33 34 32 33 34 35 36 37 35 36 37 124.0096 -0.6713 -119.8179 1.4425 -179.4536 178.5161 -64.5069 59.7166 3.723 -176.8059 -80.786 163.542 36.437 38.7372 -76.9348 155.9602 167.9456 52.2736 -74.8314 -0.2652 -121.2344 119.0949 -120.0753 118.9555 -0.7152 112.1158 -8.8534 -128.5241 64.785 -176.4078 -54.1744 176.9033 -64.2895 57.9439 -56.9974 61.8097 -175.9568 56.5728 -63.1815 176.2776 -56.6933 -176.4476 63.0115 177.8802 58.126 -62.415 1.0848 -179.7515 121.6098 -59.2265 -118.5528 60.6109 -1.6409 179.2459 179.0756 -0.0376 -179.1639 0.7936 -0.076 179.8815 -179.0184 1.043 -0.0024 -179.941 0.2298 -179.9402 -179.7276 0.1024 0.1597 -179.8353 -179.9019 0.1032 -0.2788 179.7162 179.8831 -0.1219 -176.4551 3.7313 3.3801 -176.4335 1.8332 -119.3447 122.005 -178.7338 60.0883 -58.5621 -120.8775 117.5101 -1.618 58.9374 -62.675 178.1969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 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= 11325 NPrTT= 57744 LenC2= 10066 LenP2D= 32490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.81D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00091 0.00164 0.00349 0.00442 0.00730 0.00898 0.01190 0.01430 0.01553 0.01647 0.01952 0.02041 0.02046 0.02151 0.02160 0.02201 0.02943 0.03463 0.04086 0.04187 0.04262 0.04474 0.05099 0.05569 0.05650 0.05747 0.05831 0.05891 0.06737 0.07006 0.07143 0.07269 0.07622 0.08016 0.08213 0.08433 0.09216 0.13750 0.14749 0.15460 0.15910 0.15958 0.15990 0.16000 0.16003 0.16007 0.16025 0.16060 0.16111 0.16183 0.16240 0.16455 0.16631 0.16802 0.19894 0.21339 0.22610 0.22917 0.23537 0.24186 0.24566 0.24792 0.25043 0.25261 0.25969 0.27362 0.27779 0.29196 0.30303 0.31349 0.31791 0.32057 0.32539 0.32564 0.32603 0.33140 0.33208 0.33249 0.33280 0.33484 0.33529 0.33629 0.33723 0.33896 0.33998 0.34098 0.34191 0.34257 0.34279 0.34691 0.35027 0.35331 0.37035 0.40071 0.41271 0.43657 0.44259 0.45345 0.46503 0.48857 0.49814 0.74144 0.86477 0.93517 RFO step: Lambda=-4.72921245D-08. 1 2 0.00067879 0.00000047 0.00000058 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.85835 2.63679 2.86193 2.64297 2.36585 2.39861 2.92353 2.95275 2.09134 2.91794 2.91103 2.87457 2.08557 2.08737 2.67499 2.64531 2.66232 2.07978 2.08906 2.08659 2.08143 2.07986 2.08914 2.69828 2.06932 2.66097 2.06582 2.69456 2.82824 2.06941 2.86284 2.88862 2.08263 2.07845 2.08823 2.09024 2.09038 2.07953 1.87815 2.11450 1.90793 1.85701 1.83863 2.02851 1.87575 1.94675 1.79964 1.91851 1.92214 1.91424 1.93932 1.96317 1.80222 1.94149 1.92728 1.96765 1.93307 1.89164 1.89862 2.29561 2.08852 1.97712 2.16593 2.14012 1.91876 1.91644 1.94507 1.89419 1.89713 1.89129 1.92419 1.92866 1.91158 1.91727 1.88417 1.89721 2.08435 2.09868 2.10016 2.04472 2.11064 2.12782 2.08355 2.13594 2.06369 2.12509 2.10867 2.04942 2.17472 1.91407 2.19430 2.11274 2.09516 2.07528 1.93594 1.91391 1.90988 1.92835 1.87337 1.90163 1.93969 1.94082 1.89998 1.87665 1.90321 1.90284 2.32845 0.12502 -1.94374 -0.05663 3.07908 3.12548 -1.11771 1.05479 0.05861 -3.06942 -1.21881 3.02136 0.83987 0.88271 -1.16031 2.94140 3.07734 1.03431 -1.14717 -0.14115 -2.25602 1.92608 -2.26978 1.89853 -0.20255 1.85512 -0.25976 -2.36084 1.17076 -3.02964 -0.93387 3.13771 -1.06269 1.03308 -0.97782 1.10496 -3.08245 0.93193 -1.19085 3.00274 -1.05098 3.10942 1.01982 3.07848 0.95570 -1.13390 0.11165 -3.06277 2.20870 -0.96571 -1.95155 1.15722 -0.03872 3.10866 3.13115 -0.00465 -3.10727 0.03269 -0.00145 3.13851 -3.12939 0.00850 0.00579 -3.13951 0.00603 -3.13659 -3.13392 0.00664 -0.00096 3.13742 -3.13880 -0.00043 -0.00487 3.13984 3.13771 -0.00077 -3.13469 0.00724 0.00589 -3.13537 -0.74393 -2.87859 1.31968 2.41141 0.27675 -1.80817 -2.09598 2.09717 0.00048 1.04529 -1.04475 -3.14144 0.00000 -0.00002 -0.00001 -0.00002 0.00004 -0.00001 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 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-0.00004 -0.00009 0.00004 0.00000 0.00005 0.00006 0.00001 0.00003 -0.00002 -0.00003 0.00003 0.00002 0.00035 0.00030 0.00030 0.00026 -0.00191 -0.00236 -0.00223 -0.00160 -0.00205 -0.00192 -0.00064 -0.00065 -0.00057 -0.00060 -0.00061 -0.00053 2.85836 2.63677 2.86194 2.64291 2.36589 2.39858 2.92346 2.95271 2.09135 2.91789 2.91095 2.87455 2.08558 2.08739 2.67504 2.64530 2.66233 2.07978 2.08907 2.08662 2.08145 2.07988 2.08914 2.69830 2.06932 2.66097 2.06584 2.69455 2.82829 2.06941 2.86284 2.88863 2.08262 2.07840 2.08831 2.09024 2.09040 2.07956 1.87810 2.11448 1.90796 1.85702 1.83866 2.02850 1.87569 1.94676 1.79962 1.91857 1.92205 1.91411 1.93935 1.96330 1.80221 1.94151 1.92727 1.96768 1.93310 1.89158 1.89860 2.29562 2.08852 1.97714 2.16593 2.14010 1.91881 1.91647 1.94507 1.89416 1.89709 1.89128 1.92420 1.92863 1.91167 1.91727 1.88414 1.89718 2.08435 2.09869 2.10015 2.04473 2.11063 2.12783 2.08356 2.13593 2.06370 2.12510 2.10864 2.04944 2.17478 1.91400 2.19432 2.11274 2.09521 2.07524 1.93603 1.91390 1.90978 1.92867 1.87311 1.90159 1.93978 1.94074 1.90001 1.87666 1.90321 1.90280 2.32882 0.12538 -1.94342 -0.05687 3.07887 3.12566 -1.11766 1.05498 0.05895 -3.06879 -1.21871 3.02146 0.83987 0.88284 -1.16018 2.94142 3.07743 1.03440 -1.14718 -0.14149 -2.25641 1.92575 -2.27015 1.89811 -0.20291 1.85482 -0.26010 -2.36112 1.17034 -3.03005 -0.93428 3.13723 -1.06316 1.03261 -0.97826 1.10453 -3.08288 0.93217 -1.19060 3.00299 -1.05070 3.10973 1.02013 3.07882 0.95605 -1.13355 0.11186 -3.06254 2.20895 -0.96545 -1.95132 1.15747 -0.03872 3.10864 3.13114 -0.00469 -3.10722 0.03265 -0.00138 3.13849 -3.12943 0.00849 0.00577 -3.13950 0.00599 -3.13667 -3.13388 0.00664 -0.00091 3.13748 -3.13879 -0.00040 -0.00489 3.13981 3.13773 -0.00076 -3.13434 0.00754 0.00619 -3.13512 -0.74584 -2.88094 1.31745 2.40981 0.27470 -1.81009 -2.09662 2.09652 -0.00009 1.04470 -1.04535 3.14122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.003725 0.000679 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.059878e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 18 18 18 19 19 19 5 9 6 16 16 17 6 7 20 10 11 8 21 22 9 12 13 23 24 25 26 27 28 14 29 15 30 15 17 31 18 19 32 33 34 35 36 37 1.5126 1.3953 1.5145 1.3986 1.252 1.2693 1.5471 1.5625 1.1067 1.5441 1.5405 1.5212 1.1036 1.1046 1.4155 1.3998 1.4088 1.1006 1.1055 1.1042 1.1014 1.1006 1.1055 1.4279 1.095 1.4081 1.0932 1.4259 1.4966 1.0951 1.5149 1.5286 1.1021 1.0999 1.105 1.1061 1.1062 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 6 1 1 1 6 6 7 2 2 2 5 5 10 5 5 5 8 8 21 7 7 9 1 1 8 6 6 6 23 23 24 6 6 6 26 26 27 8 8 14 9 9 15 12 12 15 13 13 14 2 2 3 4 4 14 16 16 16 32 32 33 17 17 17 35 35 36 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 16 6 7 20 7 20 20 5 10 11 10 11 11 8 21 22 21 22 22 9 12 12 8 13 13 23 24 25 24 25 25 26 27 28 27 28 28 14 29 29 15 30 30 15 17 17 14 31 31 3 18 18 14 19 19 32 33 34 33 34 34 35 36 37 36 37 37 107.61 121.1519 109.3164 106.399 105.3458 116.2251 107.4728 111.5403 103.1117 109.9226 110.1308 109.6779 111.1151 112.4815 103.2598 111.2391 110.425 112.738 110.7569 108.3827 108.7832 131.5285 119.6631 113.2809 124.0985 122.6197 109.9367 109.8041 111.444 108.529 108.6975 108.3632 110.2478 110.5042 109.5254 109.8514 107.9549 108.7024 119.4245 120.2453 120.3302 117.1536 120.9308 121.9152 119.3788 122.3803 118.2409 121.7588 120.8178 117.4231 124.6024 109.6682 125.7243 121.0511 120.0439 118.905 110.9213 109.6592 109.428 110.4864 107.3362 108.9556 111.1363 111.201 108.861 107.5243 109.0461 109.0244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 16 16 16 6 6 1 1 1 7 7 7 20 20 20 1 1 1 6 6 6 20 20 20 2 2 2 5 5 5 11 11 11 2 2 2 5 5 5 10 10 10 5 5 21 21 22 22 7 7 12 12 7 7 9 9 1 1 8 8 8 8 29 29 9 9 30 30 12 12 17 17 12 12 15 15 2 2 2 3 3 3 4 4 4 14 14 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 5 5 5 9 9 6 6 6 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 6 7 20 8 13 5 10 11 3 18 2 10 11 2 10 11 2 10 11 8 21 22 8 21 22 8 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 9 12 9 12 9 12 1 13 1 13 14 29 14 29 15 30 15 30 15 17 15 17 14 31 14 31 13 31 13 31 4 19 4 19 32 33 34 32 33 34 35 36 37 35 36 133.4106 7.1633 -111.3679 -3.2449 176.418 179.0767 -64.0399 60.435 3.358 -175.8651 -69.8325 173.111 48.1212 50.5758 -66.4806 168.5295 176.3183 59.2619 -65.728 -8.0871 -129.2605 110.3565 -130.0486 108.778 -11.605 106.2904 -14.8831 -135.2661 67.0798 -173.5855 -53.5068 179.7776 -60.8877 59.191 -56.025 63.3097 -176.6116 53.3959 -68.2305 172.044 -60.2169 178.1568 58.4313 176.384 54.7576 -64.9678 6.3969 -175.4839 126.5494 -55.3314 -111.8153 66.3038 -2.2183 178.1131 179.402 -0.2666 -178.0336 1.8727 -0.0829 179.8234 -179.3007 0.487 0.3317 -179.8806 0.3457 -179.7131 -179.5606 0.3806 -0.0548 179.7609 -179.8403 -0.0246 -0.279 179.8993 179.7774 -0.0443 -179.6043 0.4146 0.3376 -179.6436 -42.6241 -164.9309 75.612 138.1635 15.8568 -103.6003 -120.0905 120.1591 0.0276 59.8908 -59.8595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.15809999999988 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0.000000 4.516043 5.218274 7.452769 4.061595 4.367439 5.500712 2.966393 2.168611 3.430444 6.036818 6.761579 1.095036 3.962962 2.194781 3.459800 6.376988 2.800560 6.406913 2.635904 4.912176 3.057106 3.161422 6.960060 6.440741 5.442624 6.721913 7.603776 7.131811 0.000000 2.761595 5.090068 7.090212 4.904764 4.207409 5.151402 4.566014 3.465623 2.182461 6.581149 5.232861 3.960977 1.093187 3.474163 2.192136 6.163968 4.700261 6.351722 6.053875 4.673312 5.344090 5.191500 7.328294 6.879243 6.847609 4.431157 6.165726 5.516808 5.055991 0.000000 4.643253 6.570240 8.768748 2.455271 5.752884 6.889342 5.406672 3.909578 3.411280 8.148341 7.374863 3.439857 2.182201 2.161181 1.095085 7.655043 2.661079 7.498663 4.182788 6.280286 6.012652 5.921769 8.983884 8.517844 8.099656 6.704197 8.306478 7.722209 4.344297 2.547106 0.000000 4.908993 2.541598 3.258634 7.928992 4.652861 4.033540 4.412756 4.750199 4.980066 4.622176 4.917636 5.348376 5.753648 6.080254 6.243781 2.168418 7.088029 1.102082 7.418169 5.713145 5.315458 3.535427 4.646860 5.699499 4.405987 4.902205 4.961444 5.948652 5.583985 6.247321 7.052304 0.000000 5.978709 3.315267 2.631309 9.612982 5.704159 4.659934 5.818636 6.324493 6.352997 5.090364 5.147793 7.071521 7.114737 7.776465 7.777654 2.150794 8.831789 1.099870 9.219140 6.674035 6.695071 4.980979 4.719546 6.172379 5.105778 5.188465 4.804039 6.226318 7.352150 7.416980 8.540548 1.809078 0.000000 4.785920 2.770590 3.073696 8.329469 4.934185 4.170340 5.178329 5.333920 5.073003 5.114011 4.497736 6.091876 5.618696 6.565643 6.334580 2.151712 7.677942 1.105044 8.312735 5.965600 6.208783 4.574064 5.028247 6.123114 5.270212 4.188143 4.429765 5.594014 6.596761 5.802186 7.012607 1.778058 1.794560 0.000000 6.535418 7.608554 9.861436 3.158624 6.603356 7.860671 5.295502 4.309080 5.276883 8.401461 9.038160 2.975651 5.289427 2.907206 4.243109 8.754644 2.186188 8.648415 1.106109 6.988954 5.192059 5.583874 9.357302 8.702210 7.789815 8.904962 9.939253 9.320910 2.429527 6.299437 4.657965 7.768357 9.571365 8.736518 0.000000 6.544184 7.061872 9.194725 3.159769 6.633642 7.648447 5.279647 4.308611 5.281369 8.244700 8.870774 2.970815 5.294687 2.908023 4.247354 8.018717 2.187056 7.637533 1.106180 7.269111 5.446067 5.248676 9.073055 8.759971 7.591904 8.693078 9.655686 9.355247 2.413232 6.306489 4.663885 6.674396 8.474871 7.712832 1.784366 0.000000 7.604899 8.578035 10.791875 2.520473 7.885601 9.054599 6.635020 5.481728 6.249767 9.734989 10.170705 4.084194 5.945244 3.511427 4.660665 9.606228 2.152935 9.241111 1.100441 8.403298 6.726376 6.797927 10.625291 10.151401 9.144019 9.901608 11.036189 10.564193 3.727666 6.851401 4.725680 8.324814 10.115957 9.200565 1.796905 1.796721 0.000000 0.7816007 0.1732191 0.1664273 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= 217 218 218 218 218 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9947 LenP2D= 31947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.16D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 219 219 219 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -881.748428680707 -881.754430318132 -0.006001637425 -882.008174789411 -0.253744471279 -881.357200122006 0.650974667405 -882.110722228724 -0.753522106718 -882.167025445696 -0.056303216972 -882.169531169734 -0.002505724037 -882.169662476985 -0.000131307251 -882.169670981761 -0.000008504776 -882.169673582673 -0.000002600912 -882.169767968520 -0.000094385847 -882.169768621697 -0.000000653177 -882.169768322377 0.000000299320 -882.169768875292 -0.000000552915 -882.169768885085 -0.000000009794 -882.169768886021 -0.000000000935 -882.169768886292 -0.000000000271 -882.169768886316 -0.000000000024 -882.169768886314 0.000000000003 -882.169768886 19 8.789641116869e+02 -4.960362820262e+03 1.748818319486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.99095504e-01 -4.63794914e-01 1.41253144e+00 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001218324 0.006784510 -0.005394938 -0.021504711 -0.000428118 -0.001327893 0.067993572 0.009082195 -0.002354157 -0.049227195 0.020334218 -0.057610617 0.010357773 0.009020105 0.005481102 -0.003030687 0.005430392 0.010644677 0.004817326 -0.009804667 0.011118479 0.006914463 0.012957300 -0.007247358 -0.002453904 -0.009512403 0.008161673 0.014551731 -0.003785670 0.004456605 0.007542623 0.007569236 -0.013260864 -0.004627711 -0.005128760 0.001851134 -0.004756118 0.001814099 -0.005046051 -0.007215492 -0.006255852 0.000495043 -0.002931916 0.009561146 -0.010973468 -0.049004998 -0.012088863 -0.001985725 0.039720855 -0.014189355 0.044526972 -0.007749842 -0.015043977 -0.012257832 -0.009624250 -0.012700394 0.006710041 0.004747472 -0.005951395 0.000863687 -0.000222995 0.001516650 0.000882355 -0.000428995 0.004379549 0.000085281 -0.001830192 0.001353646 -0.000583350 -0.001861266 0.006248874 0.003143412 -0.005235426 -0.003849167 0.003364492 -0.001565996 -0.000364851 0.001254204 0.000797260 -0.001344323 0.002916598 -0.000892301 0.004289971 0.005418443 -0.001133855 -0.003336335 0.002357282 0.001435710 0.004151871 -0.002553130 -0.000522892 -0.002286028 0.001735619 0.002073047 0.002301405 0.001773701 0.003194467 -0.001588915 0.000532931 0.002775491 0.000274011 -0.001093809 0.002324519 0.001946147 0.005812181 0.005805070 -0.003391338 0.000772538 -0.000448961 0.002035084 -0.002669258 0.067993572 0.013720439 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -882.185741851441 -882.185961053513 -0.000219202071 -882.185958445103 0.000002608410 -882.186029282254 -0.000070837151 -882.186029048986 0.000000233268 -882.186029543109 -0.000000494123 -882.186029758859 -0.000000215749 -882.186029791495 -0.000000032636 -882.186029793248 -0.000000001753 -882.186029793432 -0.000000000185 -882.186029793470 -0.000000000038 -882.186029793492 -0.000000000022 -882.186029793 12 8.779405653624e+02 -4.901075437837e+03 1.719795299446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13239 0.85926 0.94908 0.92336 1.04878 1.23333 1.12841 0.26374 0.41002 0.32339 1.13240 0.85929 0.94638 0.91410 1.16443 1.09894 1.15280 0.34601 0.31802 0.36675 1.13253 0.85916 0.97445 0.86212 1.06789 1.17578 1.13508 0.24335 0.40751 0.40195 1.13254 0.85916 0.97576 0.86706 1.16126 1.14264 1.05945 0.33533 0.39623 0.30509 1.17452 0.81383 0.74562 0.61474 0.86989 0.89137 0.76157 0.01066 0.13402 0.06982 1.17458 0.81388 0.75373 0.46765 0.89994 0.76122 0.81314 -0.00477 -0.00891 -0.00757 1.17422 0.81414 0.72028 0.68460 0.86431 0.90671 0.92200 0.11397 0.16902 0.19170 1.17432 0.81392 0.75065 0.39489 0.90277 0.85861 0.85218 -0.04289 0.04478 0.00884 1.17446 0.81379 0.77865 0.33036 0.78333 0.84541 0.90734 0.03142 0.11371 0.02592 1.17420 0.81428 0.72256 0.71521 0.93441 0.92166 0.87005 0.22637 0.20956 0.14737 1.17420 0.81428 0.72318 0.71447 0.93234 0.87588 0.92072 0.21742 0.14696 0.20627 1.17436 0.81390 0.74637 0.60772 0.89547 0.85521 0.86820 0.11337 0.22641 0.21338 1.17432 0.81411 0.74632 0.55017 0.89004 0.87465 0.87319 0.06056 0.20331 0.17705 1.17434 0.81395 0.74994 0.45617 0.88435 0.85798 0.86890 -0.07325 0.03059 -0.09446 1.17441 0.81402 0.75589 0.56756 0.90981 0.82312 0.86481 0.14152 0.12860 0.16910 1.17470 0.81403 0.81458 0.22373 0.82130 0.80958 0.79038 0.06929 0.07340 0.09557 1.17465 0.81384 0.79108 0.35417 0.86034 0.79577 0.79503 0.08831 0.13151 0.10974 1.17417 0.81432 0.72661 0.72033 0.94728 0.89506 0.90265 0.21264 0.17698 0.18683 1.17420 0.81426 0.72627 0.71677 0.93786 0.89366 0.90380 0.25275 0.18234 0.19097 0.51648 0.24886 0.51151 0.25140 0.50716 0.23621 0.50502 0.21963 0.50869 0.27535 0.51104 0.25605 0.50645 0.23673 0.50652 0.23418 0.50874 0.27998 0.51674 0.23049 0.51127 0.23450 0.50887 0.20883 0.50443 0.25134 0.50507 0.25045 0.50197 0.24487 0.50564 0.25809 0.50572 0.25876 0.50601 0.23178 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.271775 -0.299115 -0.259826 -0.234521 -0.086044 0.337111 -0.560939 0.241921 0.195607 -0.735682 -0.725715 -0.514397 -0.363692 0.331497 -0.348839 0.313440 0.085555 -0.756870 -0.792869 0.234662 0.237096 0.256631 0.275346 0.215960 0.232908 0.256820 0.259298 0.211277 0.252766 0.254225 0.282303 0.244226 0.244476 0.253157 0.236269 0.235521 0.262213 0.00000 9.38242107e-01 -3.35353779e-01 1.41065380e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3848 -0.8524 3.5855 4.3897 -148.0786 -105.2066 -105.1146 4.2940 -8.6153 -0.5058 -28.6120 14.2600 14.3520 4.2940 -8.6153 -0.5058 7.5146 7.6748 8.7419 -7.4894 20.2637 77.4769 16.9870 14.0721 -2.4204 27.9713 -8331.4360 -1104.2166 -894.0502 -34.6383 -498.0266 -181.4322 -47.1429 -216.2928 -62.1557 -1230.4507 -1317.8275 -313.1088 -53.2821 -71.9442 -91.2012 0 -882.1860298 6.266E-9 1.667E-5 -21.2723266,10.6019383,10.6703883,3.1925141,-6.4052946,-0.3760825 C01 [X(C15H18O4)] 0.9382421 -0.3353538 1.4106538 @ -0.000005270 0.000001779 -0.000019081 0.000002629 -0.000003537 -0.000017102 0.000038229 0.000013256 -0.000001627 0.000014183 0.000002071 0.000004000 0.000002013 -0.000015526 0.000007645 0.000022753 0.000020486 -0.000012069 -0.000002864 0.000009247 -0.000014820 -0.000005654 -0.000022141 0.000013397 0.000033157 0.000018037 0.000001482 -0.000026587 0.000017216 -0.000022595 -0.000025759 -0.000014765 0.000019725 0.000006704 0.000003992 0.000007254 -0.000012066 -0.000002908 -0.000000141 0.000009306 0.000010724 -0.000003181 0.000000540 -0.000001380 0.000003110 -0.000028730 -0.000023040 0.000045383 -0.000028120 -0.000006783 -0.000019530 0.000016753 -0.000072994 0.000063896 0.000011141 0.000007052 0.000006607 0.000011795 -0.000001707 -0.000001519 0.000000847 -0.000004507 0.000005667 0.000003622 -0.000006312 0.000003554 -0.000000016 -0.000005606 0.000005636 0.000004293 0.000002377 0.000004091 -0.000006526 -0.000010809 0.000010118 -0.000004912 0.000006643 -0.000006530 0.000002815 -0.000007883 0.000000409 0.000001109 0.000006486 -0.000007522 -0.000003190 -0.000003455 0.000001000 0.000004175 0.000004381 -0.000004240 0.000002214 0.000001898 -0.000003582 -0.000021234 0.000033522 -0.000023696 0.000007469 0.000042512 -0.000023777 -0.000017629 0.000006128 -0.000023670 -0.000001457 0.000001177 0.000003975 0.000004108 -0.000003614 -0.000002465 -0.000009841 -0.000002016 0.000000196 244.15809999999988 AuxInfo=1/0/N:19,18,10,11,15,13,12,7,17,16,14,8,9,5,6,4,3,1,2/E:(3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:37OOO1O1CCCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s7;s1s8;s6;s6;s8;s9;s12;s13s14;s2s3;s4s14;s16;s17;s5;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000271757 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:19,18,10,11,15,13,12,7,17,16,14,8,9,5,6,4,3,1,2/E:(3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:37OOO1O1CCCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s7;s1s8;s6;s6;s8;s9;s12;s13s14;s2s3;s4s14;s16;s17;s5;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29456.inp" -scrdir="/scratch/" chk=000271757-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 000271757 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000174 0.000050 0.088809 0.028526 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.159771e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1421.1535230235 226 528 226 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.15809999999988 AuxInfo=1/0/N:19,18,10,11,15,13,12,7,17,16,14,8,9,5,6,4,3,1,2/E:(3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:37OOO1O1CCCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s7;s1s8;s6;s6;s8;s9;s12;s13s14;s2s3;s4s14;s16;s17;s5;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.911709 0.000000 4.952825 2.347798 0.000000 6.427665 7.916117 10.174026 0.000000 1.512572 2.397925 4.369799 7.165350 0.000000 2.495875 1.514469 2.905959 8.362074 1.547067 0.000000 2.462494 2.859456 5.026124 6.314401 1.562528 2.640331 0.000000 2.347773 3.607605 5.945776 4.852190 2.417800 3.673818 1.521156 0.000000 1.395331 3.566285 5.833610 5.041773 2.347732 3.543184 2.388376 1.415546 0.000000 3.855327 2.504312 3.084812 9.380274 2.527149 1.544108 3.171105 4.558272 4.779613 0.000000 2.852382 2.504485 3.076138 9.170394 2.546260 1.540450 3.971872 4.740149 4.178068 2.564441 0.000000 3.648972 4.760345 7.081434 3.709739 3.804178 5.016476 2.664016 1.399838 2.434058 5.801099 6.120886 0.000000 2.477073 4.689825 6.875736 4.239215 3.712261 4.812690 3.741541 2.477633 1.408838 6.138696 5.213904 2.867935 0.000000 4.191905 5.664560 7.982896 2.410547 4.777491 5.997459 3.917332 2.441776 2.801903 6.979608 6.892474 1.427870 2.475811 0.000000 3.718870 5.612716 7.870781 2.831093 4.718221 5.890303 4.312142 2.815202 2.403825 7.098584 6.487910 2.463665 1.408124 1.425899 0.000000 4.194328 1.398599 1.251953 8.979626 3.743237 2.537943 4.188691 4.933171 4.867531 3.107934 3.078767 5.984978 5.864855 6.837451 6.763916 0.000000 5.688447 7.009543 9.294322 1.269288 6.222296 7.428380 5.220127 3.830874 4.297473 8.333000 8.373727 2.562741 3.820484 1.496641 2.508527 8.112393 0.000000 4.921927 2.382732 2.465219 8.642295 4.727812 3.827491 4.844201 5.267544 5.255266 4.480640 4.407619 6.052143 6.024234 6.742573 6.711208 1.514949 7.855525 0.000000 6.574720 7.530400 9.763477 2.427030 6.797950 7.968390 5.534726 4.402888 5.244264 8.638811 9.104268 3.003104 5.080474 2.605404 3.898689 8.594999 1.528591 8.314917 0.000000 2.097293 3.367330 5.053846 7.704405 1.106691 2.155532 2.221724 3.078784 2.983988 2.723233 2.803210 4.395964 4.257920 5.353345 5.275414 4.625972 6.772240 5.741559 7.324076 0.000000 3.280547 3.775807 5.753967 6.685567 2.215607 3.302199 1.103635 2.197658 3.199011 3.411534 4.624866 3.031674 4.490838 4.364377 4.931127 5.044827 5.532123 5.781993 5.640815 2.383611 0.000000 3.140520 2.417467 4.461201 6.668161 2.205959 2.666219 1.104589 2.173708 3.082385 3.009736 4.148460 3.060177 4.364667 4.344340 4.846630 3.562196 5.542499 4.078209 5.715015 3.031174 1.790816 0.000000 4.664307 2.807434 2.451322 10.260582 3.487396 2.180472 4.163568 5.503237 5.651305 1.100573 2.782576 6.731808 6.960667 7.882533 7.957479 2.888195 9.231048 4.319955 9.537608 3.731591 4.466821 3.834440 0.000000 4.120558 3.461250 4.021305 9.787692 2.771497 2.182440 3.552103 4.940324 5.118707 1.105485 2.840146 6.202129 6.475385 7.378518 7.471395 4.148360 8.742910 5.552555 9.052287 2.502889 3.534512 3.671558 1.790708 0.000000 4.211696 2.722776 3.554738 9.056156 2.781966 2.202300 2.831874 4.312600 4.853974 1.104177 3.526811 5.392701 6.245087 6.682990 7.020145 3.366163 7.933481 4.510540 8.059905 3.087096 2.917857 2.445784 1.791536 1.791762 0.000000 2.487716 2.702781 3.531901 8.665719 2.795412 2.181872 4.197621 4.616519 3.774592 3.515249 1.101443 5.946617 4.579319 6.509710 5.912330 3.304260 7.988955 4.369309 8.872321 3.196715 4.998072 4.439138 3.779534 3.851050 4.360238 0.000000 3.890009 2.825974 2.458491 10.083898 3.505176 2.184510 4.804633 5.663663 5.166195 2.780875 1.100615 7.018526 6.177627 7.818331 7.434022 2.879010 9.280530 4.268543 9.970873 3.786564 5.447070 4.785288 2.545199 3.153008 3.790242 1.802181 0.000000 3.132673 3.457291 4.027222 9.552677 2.771530 2.175671 4.293784 5.093844 4.512425 2.848717 1.105524 6.492439 5.540757 7.268225 6.842511 4.129796 8.758951 5.491829 9.493182 2.574476 4.744402 4.676112 3.179958 2.678582 3.863103 1.784964 1.792720 0.000000 4.516043 5.218274 7.452770 4.061595 4.367439 5.500712 2.966393 2.168612 3.430444 6.036818 6.761579 1.095036 3.962963 2.194781 3.459801 6.376988 2.800561 6.406913 2.635903 4.912177 3.057106 3.161422 6.960060 6.440741 5.442625 6.721913 7.603776 7.131812 0.000000 2.761595 5.090067 7.090212 4.904764 4.207409 5.151401 4.566014 3.465623 2.182461 6.581149 5.232860 3.960977 1.093187 3.474163 2.192136 6.163968 4.700261 6.351721 6.053875 4.673311 5.344089 5.191499 7.328293 6.879243 6.847609 4.431156 6.165726 5.516808 5.055991 0.000000 4.643253 6.570240 8.768748 2.455272 5.752884 6.889342 5.406672 3.909577 3.411280 8.148341 7.374862 3.439857 2.182201 2.161181 1.095085 7.655043 2.661079 7.498663 4.182789 6.280285 6.012651 5.921769 8.983883 8.517844 8.099656 6.704196 8.306478 7.722208 4.344298 2.547105 0.000000 4.908993 2.541599 3.258634 7.928992 4.652861 4.033540 4.412757 4.750199 4.980066 4.622177 4.917636 5.348376 5.753648 6.080254 6.243781 2.168418 7.088029 1.102082 7.418169 5.713146 5.315458 3.535427 4.646861 5.699500 4.405987 4.902205 4.961444 5.948652 5.583985 6.247320 7.052304 0.000000 5.978709 3.315267 2.631309 9.612983 5.704158 4.659933 5.818636 6.324492 6.352997 5.090364 5.147793 7.071520 7.114737 7.776465 7.777654 2.150794 8.831789 1.099870 9.219139 6.674035 6.695071 4.980979 4.719545 6.172379 5.105778 5.188465 4.804039 6.226318 7.352150 7.416980 8.540548 1.809078 0.000000 4.785919 2.770590 3.073697 8.329469 4.934184 4.170339 5.178329 5.333919 5.073002 5.114012 4.497736 6.091876 5.618696 6.565643 6.334579 2.151712 7.677941 1.105044 8.312735 5.965599 6.208782 4.574063 5.028247 6.123114 5.270211 4.188143 4.429765 5.594013 6.596761 5.802185 7.012607 1.778058 1.794561 0.000000 6.535419 7.608554 9.861437 3.158624 6.603356 7.860671 5.295502 4.309081 5.276884 8.401462 9.038160 2.975652 5.289428 2.907205 4.243110 8.754645 2.186188 8.648415 1.106108 6.988954 5.192059 5.583874 9.357302 8.702210 7.789815 8.904961 9.939253 9.320911 2.429528 6.299437 4.657966 7.768357 9.571365 8.736518 0.000000 6.544185 7.061872 9.194726 3.159768 6.633642 7.648448 5.279647 4.308611 5.281369 8.244700 8.870774 2.970816 5.294687 2.908022 4.247355 8.018718 2.187057 7.637532 1.106180 7.269111 5.446067 5.248677 9.073055 8.759971 7.591904 8.693078 9.655686 9.355247 2.413232 6.306489 4.663886 6.674395 8.474871 7.712831 1.784366 0.000000 7.604899 8.578035 10.791876 2.520473 7.885601 9.054600 6.635020 5.481728 6.249767 9.734989 10.170704 4.084194 5.945245 3.511427 4.660665 9.606229 2.152935 9.241111 1.100441 8.403299 6.726376 6.797927 10.625291 10.151401 9.144020 9.901608 11.036189 10.564194 3.727666 6.851402 4.725681 8.324815 10.115957 9.200565 1.796905 1.796721 0.000000 C15H18O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.15809999999988 AuxInfo=1/0/N:19,18,10,11,15,13,12,7,17,16,14,8,9,5,6,4,3,1,2/E:(3,4)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:37OOO1O1CCCC3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s7;s1s8;s6;s6;s8;s9;s12;s13s14;s2s3;s4s14;s16;s17;s5;s7;s7;s10;s10;s10;s11;s11;s11;s12;s13;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7816007 0.1732191 0.1664273 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= 11325 NPrTT= 57744 LenC2= 9947 LenP2D= 31947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.16D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 219 219 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -881.770089013852 -881.702627758496 0.067461255356 -881.991414520053 -0.288786761557 -881.983947407411 0.007467112642 -882.140675382447 -0.156727975036 -882.184482667375 -0.043807284928 -882.185284934756 -0.000802267381 -882.185939777115 -0.000654842359 -882.185969021124 -0.000029244009 -882.186017621124 -0.000048600000 -882.186015130827 0.000002490297 -882.186018483504 -0.000003352677 -882.186018449511 0.000000033993 -882.186018514009 -0.000000064499 -882.186018522103 -0.000000008094 -882.186018522817 -0.000000000714 -882.186018522836 -0.000000000019 -882.186018522845 -0.000000000009 -882.186018523 18 8.779406729593e+02 -4.901075848940e+03 1.719795634435e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859088. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 5.58D+02 1.80D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 2.65D+02 2.63D+00. 111 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 6.89D-01 8.18D-02. 111 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 2.41D-04 1.71D-03. 72 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 2.26D-08 1.45D-05. 6 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.86D-12 1.45D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.03D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 524 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.662 26.142 136.531 -8.380 7.663 153.517 455.530 68.926 226.493 -27.247 27.768 294.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2870S 2018-03-15T13:18:01.000+01:00 -18.80841 -18.80517 -18.76489 -18.74313 -10.03757 -9.99058 -9.98307 -9.98052 -9.97355 -9.92707 -9.92618 -9.92362 -9.91707 -9.91618 -9.91512 -9.91151 -9.90401 -9.89628 -9.89320 -1.00938 -0.98761 -0.93718 -0.93536 -0.79082 -0.76518 -0.72566 -0.70232 -0.68524 -0.66858 -0.66001 -0.63964 -0.60119 -0.57681 -0.55834 -0.55463 -0.49258 -0.48166 -0.46399 -0.45621 -0.44586 -0.43124 -0.42841 -0.42297 -0.40633 -0.40459 -0.39404 -0.39312 -0.38793 -0.38361 -0.37397 -0.36491 -0.36192 -0.36047 -0.35694 -0.35169 -0.34882 -0.33787 -0.33107 -0.32522 -0.32237 -0.31506 -0.31328 -0.29926 -0.29678 -0.27738 -0.26337 -0.23677 -0.22908 -0.20085 -0.19440 -0.08523 -0.05226 -0.04893 0.00347 0.02289 0.04726 0.06197 0.08223 0.08819 0.09053 0.09704 0.10378 0.10878 0.11861 0.12464 0.12858 0.13230 0.13553 0.14035 0.14331 0.14828 0.15087 0.15160 0.15821 0.16781 0.17036 0.17245 0.17839 0.18392 0.19098 0.19517 0.20003 0.20730 0.22278 0.22683 0.23266 0.24177 0.24615 0.24919 0.25162 0.25882 0.26713 0.27491 0.28013 0.28192 0.28716 0.29467 0.29934 0.31136 0.31314 0.31770 0.32746 0.33913 0.34014 0.35065 0.36104 0.36798 0.37049 0.37851 0.38051 0.38868 0.39761 0.40111 0.40529 0.41569 0.42275 0.43217 0.43718 0.44102 0.45616 0.46479 0.47523 0.48431 0.49301 0.49825 0.52056 0.52474 0.53728 0.54902 0.56513 0.57687 0.58821 0.61654 0.62697 0.63978 0.65058 0.66002 0.70239 0.70886 0.71770 0.74627 0.77166 0.78576 0.81276 0.83904 0.84871 0.85428 0.86030 0.87299 0.88241 0.89484 0.92167 0.93187 0.93703 0.95669 0.96357 0.97961 0.99202 1.00313 1.02932 1.05092 1.06226 1.06466 1.08133 1.08588 1.10195 1.11059 1.11327 1.12187 1.13588 1.15652 1.17212 1.18229 1.20714 1.21797 1.24104 1.26437 1.27603 1.28204 1.35109 1.39160 1.43803 1.46795 1.64458 1.67311 1.74844 1.84339 22.29686 22.36800 22.46727 22.49033 22.55945 22.59226 22.60171 22.60961 22.61489 22.62179 22.63308 22.64627 22.67568 22.72787 22.78551 41.51704 41.53840 41.55054 41.56991 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.271769 -0.299101 -0.259850 -0.234528 -0.085967 0.336838 -0.560948 0.242129 0.195431 -0.735589 -0.725688 -0.514483 -0.363633 0.331605 -0.348911 0.313447 0.085539 -0.756890 -0.792846 0.234715 0.237123 0.256641 0.275335 0.215963 0.232908 0.256792 0.259296 0.211274 0.252788 0.254220 0.282309 0.244232 0.244479 0.253150 0.236279 0.235508 0.262200 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 O O O C C C C C C C C C C C C C C C -0.271769 -0.299101 -0.259850 -0.234528 0.148748 0.336838 -0.067184 0.242129 0.195431 -0.011383 0.001675 -0.261696 -0.109413 0.331605 -0.066602 0.313447 0.085539 -0.015029 -0.058858 0.00000 -1.00516532e+00 -1.31913344e-01 1.39786849e+00 2.48661856e+02 2.61420128e+01 1.36531085e+02 -8.38038665e+00 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