Gaussian 09 GINC-KIMIK2035 CBGUSER 000234425 EM64L-G09RevD.01 15-Dec-2017 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 298.1855999999998 0 1 AuxInfo=1/0/N:20,21,23,11,12,16,17,18,19,22,9,15,13,8,10,7,14,6,5,3,2,4,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.1,20.1,22.1/rA:40OOO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s2s8;s9;s9;s3s8;s1s4s10;s6;s11s15;s12s15;s13;s18;s19;s19;s5s6;s22;s7;s11;s12;s16;s17;s18;s6;s2;s20;s20;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21791.inp" -scrdir="/scratch/" chk=000234425.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 000234425 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 15 15 16 17 18 18 19 19 20 20 20 21 21 21 22 23 23 23 7 14 10 31 13 14 22 15 22 30 8 9 24 10 13 11 12 14 16 25 17 26 18 16 17 27 28 19 29 20 21 32 33 34 35 36 37 23 38 39 40 1.506 1.3771 1.3473 1.0059 1.2161 1.1992 1.2121 1.4286 1.4178 1.0222 1.5142 1.4979 1.1141 1.3464 1.4949 1.407 1.4019 1.5216 1.3908 1.0918 1.3942 1.099 1.4627 1.414 1.4048 1.0866 1.0967 1.3532 1.09 1.4933 1.4865 1.1012 1.0987 1.1006 1.1061 1.094 1.1073 1.5037 1.0981 1.1042 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 7 10 15 15 22 1 1 1 8 8 9 7 7 10 7 7 11 2 2 8 9 9 16 9 9 17 3 3 8 1 1 4 6 6 16 11 11 15 12 12 15 13 13 19 18 18 20 19 19 19 32 32 33 19 19 19 35 35 36 5 5 6 22 22 22 38 38 39 1 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 14 31 22 30 30 8 9 24 9 24 24 10 13 13 11 12 12 8 14 14 16 25 25 17 26 26 8 18 18 4 10 10 16 17 17 15 27 27 15 28 28 19 29 29 20 21 21 32 33 34 33 34 34 35 36 37 36 37 37 6 23 23 38 39 40 39 40 40 110.0314 110.6248 126.2238 115.514 118.2604 103.7836 105.6199 102.9064 118.2146 111.7546 112.6996 109.4221 122.2501 128.3172 117.7113 122.9436 119.3344 126.8879 123.3768 109.7086 120.7448 119.7042 119.5451 120.664 120.4266 118.9047 120.2957 125.2172 114.4836 122.6811 106.8838 130.4079 117.1695 122.7202 120.1102 119.445 119.6606 120.8933 119.6962 119.7672 120.5364 123.7389 115.6669 120.586 121.0314 122.8625 116.1061 111.0514 113.3858 111.2885 106.8896 106.8382 107.0401 111.1682 114.4842 111.0424 108.0974 103.3342 108.0636 122.5981 123.9562 113.4456 112.6008 109.6042 112.6979 106.687 108.1817 106.732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 7 7 31 31 22 22 30 30 15 15 30 30 1 1 9 9 24 24 1 1 8 8 24 24 7 7 13 13 7 7 10 10 7 7 12 12 7 7 11 11 2 2 8 8 9 9 25 25 9 9 26 26 3 3 8 8 6 6 17 17 6 6 16 16 13 13 29 29 18 18 18 21 21 21 18 18 18 20 20 20 5 5 5 6 6 6 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 7 7 7 14 14 10 10 15 15 15 15 22 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 8 9 24 4 10 8 14 16 17 16 17 5 23 5 23 10 13 10 13 10 13 11 12 11 12 11 12 2 14 2 14 3 18 3 18 16 25 16 25 17 26 17 26 1 4 1 4 15 27 15 27 15 28 15 28 19 29 19 29 11 27 11 27 12 28 12 28 20 21 20 21 32 33 34 32 33 34 35 36 37 35 36 37 38 39 40 38 39 40 -4.2478 120.7851 -120.8458 -178.1527 3.562 -178.6127 3.4622 179.3056 -0.8017 -1.2074 178.6853 -0.5631 179.5228 179.9625 0.0484 3.3067 -175.6034 -113.1961 67.8938 113.5199 -65.3903 62.7613 -116.0418 178.2765 -0.5265 -48.8524 132.3446 -179.4735 -1.314 -0.6483 177.5112 -85.738 93.6158 95.5721 -85.0741 -179.4338 -0.3144 -0.586 178.5334 179.6818 -1.1145 0.8973 -179.8989 176.8152 -1.2893 -1.4221 -179.5266 0.1111 179.7428 -179.0097 0.622 -0.7286 179.4185 -179.9443 0.2027 -0.2589 -179.2226 -179.5759 1.4603 179.9585 0.3315 0.0629 -179.5642 -179.6463 0.2055 0.2434 -179.9048 -179.4931 0.5757 -0.578 179.4907 119.3184 -1.0536 -121.7941 -60.7459 178.8821 58.1416 58.3615 -178.7934 -56.0927 -121.5729 1.2722 123.9729 118.3876 -0.1954 -118.8965 -61.6997 179.7173 61.0163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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= 14878 NPrTT= 76779 LenC2= 12227 LenP2D= 38142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.22D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00057 0.00137 0.00384 0.00655 0.00810 0.00938 0.01036 0.01347 0.01369 0.01386 0.01459 0.01597 0.01627 0.01815 0.01913 0.01984 0.02041 0.02095 0.02101 0.02119 0.02146 0.02151 0.02289 0.02409 0.02696 0.04211 0.04421 0.04635 0.05182 0.06562 0.06835 0.06917 0.07057 0.07433 0.07579 0.08086 0.08939 0.14515 0.14757 0.15638 0.15886 0.15920 0.15961 0.15986 0.16006 0.16013 0.16044 0.16060 0.16089 0.16113 0.16303 0.16402 0.16913 0.17266 0.19811 0.20386 0.21461 0.22035 0.22939 0.23054 0.23292 0.23943 0.24426 0.24720 0.24931 0.25080 0.25166 0.25373 0.26177 0.26818 0.28009 0.29981 0.31439 0.31976 0.32164 0.32634 0.32825 0.32975 0.33157 0.33271 0.33500 0.33543 0.33706 0.33751 0.33829 0.33993 0.34139 0.34241 0.34297 0.34464 0.34601 0.35081 0.35218 0.36943 0.37561 0.40901 0.41383 0.42530 0.44100 0.44289 0.44503 0.44907 0.45203 0.46179 0.47151 0.47343 0.52228 0.55242 0.56929 0.63666 0.78806 0.97664 1.01730 RFO step: Lambda=-7.38248419D-09. 1 2 0.00046134 0.00000016 0.00000015 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 2.89776 2.62815 2.59708 1.88989 2.42715 2.36502 2.39148 2.68986 2.64364 1.93199 2.88605 2.86192 2.08581 2.58858 2.80674 2.67206 2.67522 2.82536 2.65678 2.07057 2.65962 2.07166 2.78176 2.68554 2.68729 2.07421 2.06176 2.60496 2.07090 2.86035 2.86122 2.09414 2.08330 2.09389 2.09068 2.08593 2.08671 2.88682 2.08588 2.08513 2.08620 1.89115 1.88736 2.24763 2.00996 2.02559 1.82111 1.90521 1.83485 2.02582 1.93857 1.92543 1.88864 2.08737 2.30510 2.09408 2.11594 2.07310 2.28822 2.06547 1.92920 2.10409 2.09115 2.08783 2.12053 2.09116 2.07150 2.05556 2.17203 2.05555 2.20389 1.89386 2.18533 2.04963 2.14820 2.08536 2.10094 2.08946 2.09278 2.08234 2.11958 2.08126 2.18323 2.02835 2.07159 2.09272 2.16350 2.02696 1.92564 1.96501 1.92568 1.89475 1.85292 1.89605 1.93169 1.94136 1.94170 1.90223 1.82488 1.91830 2.15855 2.12539 1.99925 1.90029 1.90019 1.99240 1.87006 1.89776 1.89937 -0.03251 2.14364 -2.07406 -3.14041 0.01579 3.10902 -0.00395 3.13971 -0.00065 -0.00343 3.13939 -0.00547 3.13398 3.13768 -0.00605 0.03819 -3.04236 -2.05879 1.14385 2.00660 -1.07395 1.95540 -1.17381 -2.27681 0.87716 -0.05248 3.10149 3.13812 -0.03038 -0.07500 3.03969 0.11887 -3.03220 -2.94458 0.18754 -3.12940 0.02839 0.00012 -3.12528 3.12541 -0.01529 -0.00395 3.13853 3.12798 0.00080 0.00942 -3.11776 0.00321 -3.13535 3.12863 -0.00992 0.00438 -3.13845 -3.13810 0.00226 -0.05698 3.09137 3.09478 -0.04006 3.14001 -0.00463 -0.00276 3.13578 3.13936 -0.00102 -0.00098 -3.14137 -3.13601 0.00464 -0.00133 3.13932 2.09219 -0.02757 -2.14903 -1.04852 3.11490 0.99344 1.14035 -3.02546 -0.88054 -2.00216 0.11521 2.26013 1.04660 -0.98669 -3.11263 -2.09290 2.15700 0.03105 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 -0.00007 0.00000 -0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00004 -0.00002 -0.00003 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00006 -0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00007 0.00000 0.00005 -0.00010 -0.00001 0.00012 0.00001 0.00005 -0.00005 0.00004 0.00002 -0.00006 0.00005 0.00001 -0.00005 -0.00004 -0.00010 -0.00008 0.00002 0.00003 0.00000 0.00000 -0.00020 -0.00012 -0.00020 -0.00012 -0.00006 -0.00014 -0.00006 -0.00014 0.00004 -0.00003 0.00002 -0.00005 0.00011 0.00004 0.00032 0.00024 0.00032 0.00025 0.00025 0.00018 -0.00002 -0.00002 0.00006 0.00006 0.00008 0.00008 -0.00001 0.00000 -0.00007 -0.00006 0.00000 0.00001 0.00011 0.00007 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00004 -0.00003 0.00002 -0.00005 -0.00011 -0.00001 -0.00007 -0.00029 -0.00022 -0.00030 -0.00022 0.00008 0.00003 0.00000 -0.00005 -0.00005 0.00001 0.00003 0.00009 0.00002 0.00003 -0.00005 -0.00005 -0.00005 -0.00007 -0.00004 -0.00005 -0.00008 -0.00005 0.00099 0.00081 0.00101 0.00099 0.00082 0.00102 0.00047 0.00037 0.00047 0.00054 0.00045 0.00055 2.89765 2.62820 2.59710 1.88988 2.42715 2.36499 2.39149 2.68986 2.64363 1.93199 2.88608 2.86198 2.08580 2.58858 2.80675 2.67207 2.67521 2.82535 2.65679 2.07057 2.65963 2.07165 2.78176 2.68553 2.68728 2.07421 2.06176 2.60496 2.07090 2.86034 2.86120 2.09413 2.08330 2.09390 2.09073 2.08591 2.08668 2.88682 2.08587 2.08513 2.08622 1.89116 1.88740 2.24765 2.00996 2.02557 1.82113 1.90524 1.83490 2.02574 1.93857 1.92542 1.88862 2.08738 2.30512 2.09409 2.11594 2.07310 2.28819 2.06550 1.92921 2.10409 2.09116 2.08783 2.12053 2.09118 2.07147 2.05555 2.17207 2.05553 2.20386 1.89384 2.18538 2.04962 2.14820 2.08536 2.10094 2.08946 2.09278 2.08234 2.11957 2.08127 2.18329 2.02830 2.07157 2.09271 2.16351 2.02696 1.92566 1.96499 1.92568 1.89477 1.85291 1.89604 1.93162 1.94136 1.94176 1.90213 1.82487 1.91842 2.15856 2.12543 1.99919 1.90033 1.90021 1.99234 1.87011 1.89777 1.89931 -0.03256 2.14354 -2.07414 -3.14039 0.01583 3.10902 -0.00394 3.13951 -0.00077 -0.00363 3.13927 -0.00553 3.13385 3.13763 -0.00618 0.03823 -3.04239 -2.05876 1.14380 2.00670 -1.07392 1.95572 -1.17357 -2.27649 0.87741 -0.05223 3.10166 3.13810 -0.03040 -0.07493 3.03975 0.11895 -3.03211 -2.94459 0.18754 -3.12948 0.02833 0.00011 -3.12526 3.12552 -0.01522 -0.00391 3.13853 3.12797 0.00080 0.00941 -3.11776 0.00319 -3.13531 3.12860 -0.00990 0.00433 -3.13856 -3.13811 0.00219 -0.05727 3.09116 3.09448 -0.04028 3.14009 -0.00460 -0.00276 3.13573 3.13931 -0.00102 -0.00095 -3.14128 -3.13598 0.00466 -0.00138 3.13927 2.09214 -0.02764 -2.14907 -1.04858 3.11482 0.99340 1.14134 -3.02465 -0.87953 -2.00117 0.11603 2.26115 1.04707 -0.98631 -3.11216 -2.09236 2.15745 0.03160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.002532 0.000461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.148131e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 15 15 16 17 18 18 19 19 20 20 20 21 21 21 22 23 23 23 7 14 10 31 13 14 22 15 22 30 8 9 24 10 13 11 12 14 16 25 17 26 18 16 17 27 28 19 29 20 21 32 33 34 35 36 37 23 38 39 40 1.5334 1.3908 1.3743 1.0001 1.2844 1.2515 1.2655 1.4234 1.399 1.0224 1.5272 1.5145 1.1038 1.3698 1.4853 1.414 1.4157 1.4951 1.4059 1.0957 1.4074 1.0963 1.472 1.4211 1.4221 1.0976 1.091 1.3785 1.0959 1.5136 1.5141 1.1082 1.1024 1.108 1.1063 1.1038 1.1042 1.5276 1.1038 1.1034 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 7 10 15 15 22 1 1 1 8 8 9 7 7 10 7 7 11 2 2 8 9 9 16 9 9 17 3 3 8 1 1 4 6 6 16 11 11 15 12 12 15 13 13 19 18 18 20 19 19 19 32 32 33 19 19 19 35 35 36 5 5 6 22 22 22 38 38 39 1 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 14 31 22 30 30 8 9 24 9 24 24 10 13 13 11 12 12 8 14 14 16 25 25 17 26 26 8 18 18 4 10 10 16 17 17 15 27 27 15 28 28 19 29 29 20 21 21 32 33 34 33 34 34 35 36 37 36 37 37 6 23 23 38 39 40 39 40 40 108.3552 108.1375 128.78 115.1621 116.0579 104.3418 109.1605 105.1294 116.0707 111.0718 110.3192 108.2112 119.5976 132.0723 119.982 121.2345 118.7798 131.1055 118.3429 110.535 120.5556 119.8142 119.6237 121.4973 119.8146 118.688 117.7752 124.4481 117.7743 126.2737 108.5101 125.2105 117.4349 123.0826 119.4824 120.3748 119.7173 119.9077 119.3094 121.443 119.2475 125.0899 116.2156 118.6933 119.9042 123.9596 116.1362 110.3312 112.5865 110.3335 108.5614 106.1644 108.6358 110.6776 111.2317 111.2515 108.99 104.558 109.9103 123.6758 121.7756 114.5484 108.8784 108.873 114.1562 107.1465 108.7338 108.8257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 7 7 31 31 22 22 30 30 15 15 30 30 1 1 9 9 24 24 1 1 8 8 24 24 7 7 13 13 7 7 10 10 7 7 12 12 7 7 11 11 2 2 8 8 9 9 25 25 9 9 26 26 3 3 8 8 6 6 17 17 6 6 16 16 13 13 29 29 18 18 18 21 21 21 18 18 18 20 20 20 5 5 5 6 6 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 7 7 7 14 14 10 10 15 15 15 15 22 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 8 9 24 4 10 8 14 16 17 16 17 5 23 5 23 10 13 10 13 10 13 11 12 11 12 11 12 2 14 2 14 3 18 3 18 16 25 16 25 17 26 17 26 1 4 1 4 15 27 15 27 15 28 15 28 19 29 19 29 11 27 11 27 12 28 12 28 20 21 20 21 32 33 34 32 33 34 35 36 37 35 36 37 38 39 40 38 39 -1.8628 122.8216 -118.8348 -179.932 0.9049 178.1336 -0.2261 179.8923 -0.0373 -0.1966 179.8737 -0.3136 179.5639 179.7761 -0.3464 2.1884 -174.3142 -117.9598 65.5377 114.9695 -61.5331 112.0364 -67.2545 -130.4515 50.2576 -3.007 177.7022 179.8008 -1.7408 -4.297 174.1614 6.8106 -173.7321 -168.7119 10.7454 -179.3016 1.6266 0.0067 -179.0651 179.0729 -0.876 -0.2263 179.8248 179.2199 0.0457 0.5397 -178.6345 0.1837 -179.6421 179.2573 -0.5686 0.2508 -179.8201 -179.7998 0.1294 -3.2646 177.1227 177.3177 -2.2951 179.9093 -0.2651 -0.1584 179.6672 179.872 -0.0587 -0.0563 -179.987 -179.68 0.2656 -0.076 179.8696 119.8737 -1.5796 -123.1301 -60.076 178.4706 56.9201 65.3372 -173.3462 -50.4514 -114.7153 6.6013 129.4961 59.9658 -56.5329 -178.3408 -119.9142 123.587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.1855999999998 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1.17418 0.81427 0.72657 0.72958 0.90528 0.91847 0.92314 0.19050 0.21612 0.22908 1.17415 0.81427 0.72540 0.73227 0.92168 0.93017 0.90116 0.19572 0.21673 0.18169 1.17451 0.81415 0.79563 0.21691 0.91662 0.74974 0.83538 0.04498 0.14192 0.08003 1.17415 0.81428 0.72506 0.72000 0.87679 0.93046 0.95038 0.15209 0.20946 0.26718 0.50871 0.23184 0.51783 0.23515 0.50619 0.20321 0.52009 0.25319 0.50238 0.18702 0.51645 0.23664 0.49832 0.19729 0.46594 0.14599 0.50688 0.24998 0.51297 0.24798 0.50756 0.25134 0.50052 0.24269 0.51539 0.26106 0.49950 0.23932 0.50747 0.24944 0.50349 0.23124 0.50774 0.25057 0.9557 -3.7424 3.1087 4.9581 -96.3219 -129.8989 -136.9813 21.8515 16.8555 -6.8129 24.7455 -8.8316 -15.9139 21.8515 16.8555 -6.8129 78.7824 -39.5900 -14.2609 -58.2435 44.3563 47.1911 -39.7492 23.1553 -47.3576 30.0295 -6878.9907 -3193.9312 -1121.2592 -543.0062 455.4201 -579.6556 -372.2681 246.9258 -318.1783 -1812.1695 -1694.4153 -764.2778 -144.7532 144.8180 -264.8266 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.1855999999998 AuxInfo=1/0/N:20,21,23,11,12,16,17,18,19,22,9,15,13,8,10,7,14,6,5,3,2,4,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.1,20.1,22.1/rA:40OOO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s2s8;s9;s9;s3s8;s1s4s10;s6;s11s15;s12s15;s13;s18;s19;s19;s5s6;s22;s7;s11;s12;s16;s17;s18;s6;s2;s20;s20;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.618813 0.000000 4.315807 4.512876 0.000000 2.357976 2.875260 5.888134 0.000000 7.215026 8.678123 7.449323 8.534986 0.000000 6.446053 8.550714 6.385333 8.287740 2.349884 0.000000 1.533429 3.707785 2.848298 3.592583 6.765492 5.779408 0.000000 2.417446 2.498105 2.373524 3.548059 7.281192 6.617123 1.527232 0.000000 2.483839 4.760529 3.188704 4.580965 5.351801 4.265375 1.514465 2.580508 0.000000 2.343041 1.374318 3.688042 2.441191 7.839528 7.457603 2.348711 1.369818 3.474585 0.000000 3.514489 6.075954 3.594546 5.791868 5.384955 3.728801 2.536388 3.731951 1.413995 4.765384 0.000000 3.127323 4.814831 3.952729 4.722717 4.270311 3.767801 2.553663 3.122292 1.415665 3.731421 2.435353 0.000000 3.829677 3.270254 1.284393 4.973527 7.548812 6.817934 2.603676 1.485261 3.259939 2.609398 4.111199 3.780151 0.000000 1.390755 2.464775 4.665992 1.251513 7.820346 7.386531 2.372501 2.355546 3.453876 1.495117 4.685382 3.754887 3.820513 0.000000 5.065430 7.208545 5.156022 6.964470 2.992740 1.423410 4.357731 5.222861 2.843361 6.072205 2.452905 2.441825 5.516620 6.011639 0.000000 4.690219 7.171160 4.585085 6.868745 4.391226 2.430988 3.832629 4.911847 2.448920 5.914792 1.405910 2.810448 5.166264 5.825969 1.421124 0.000000 4.411653 6.136607 4.882958 5.991601 2.912433 2.501619 3.853102 4.471294 2.463091 5.118746 2.832013 1.407408 4.914153 5.107290 1.422051 2.455816 0.000000 4.936766 3.132112 2.440398 5.536769 8.283963 7.857818 3.931545 2.531910 4.577216 3.109744 5.508625 4.807957 1.472044 4.562875 6.629564 6.458856 5.876310 0.000000 6.251745 4.402236 2.992449 6.909850 8.872123 8.450459 5.124368 3.834322 5.605842 4.487545 6.355058 5.809464 2.529849 5.939213 7.341581 7.175778 6.701860 1.378484 0.000000 7.404946 4.921524 4.499425 7.686815 9.850501 9.682444 6.431290 5.023755 6.952787 5.380443 7.794435 6.999827 3.899956 6.874879 8.621048 8.578927 7.865700 2.504349 1.513630 0.000000 6.884275 5.681418 2.864860 7.935929 8.904546 8.225411 5.544215 4.549297 5.813195 5.500802 6.241766 6.155645 3.070925 6.847467 7.232152 6.934920 6.865628 2.554311 1.514095 2.569561 0.000000 7.344424 9.161879 7.376776 8.943856 1.265515 1.398956 6.783510 7.473948 5.287414 8.190565 4.987154 4.480207 7.678748 8.138483 2.545110 3.776198 3.077500 8.561287 9.112778 10.214747 8.965299 0.000000 8.767436 10.678826 8.652418 10.423614 2.443620 2.463031 8.187751 8.928410 6.676360 9.692067 6.188066 5.973282 9.063031 9.621817 3.847387 4.855541 4.581423 9.949578 10.410947 11.509242 10.132121 1.527638 0.000000 2.110260 4.373310 2.830390 4.207312 7.507886 6.231570 1.103761 2.182400 2.161672 3.068896 2.611927 3.459331 2.919549 3.056063 4.848754 4.015963 4.624506 4.320159 5.400354 6.775550 5.632935 7.369503 8.688378 0.000000 3.737805 6.400429 3.597654 6.086224 6.420276 4.598043 2.739675 3.986164 2.177277 5.068964 1.095698 3.431262 4.285398 4.972917 3.442961 2.167956 3.927642 5.742299 6.545585 8.032215 6.322642 5.925128 7.017827 2.347820 0.000000 3.057541 4.061215 4.222524 4.116335 4.695089 4.655343 2.767529 2.908819 2.179260 3.167876 3.431580 1.096273 3.710181 3.270317 3.429774 3.906696 2.159612 4.490969 5.579329 6.610330 6.181241 5.153809 6.678838 3.831607 4.341675 0.000000 5.572473 8.167544 5.231045 7.821876 4.900666 2.642699 4.706034 5.830540 3.440295 6.889883 2.170556 3.908054 5.980768 6.780079 2.186293 1.097624 3.451514 7.294209 7.913844 9.348946 7.501809 4.038744 4.814573 4.691810 2.491648 5.004303 0.000000 5.154631 6.510821 5.692052 6.421253 2.192179 2.742662 4.736948 5.168336 3.456629 5.653299 3.922985 2.184763 5.596292 5.663952 2.174552 3.440706 1.091038 6.367944 7.146003 8.169278 7.393326 2.782030 4.299231 5.598427 5.018593 2.502995 4.348109 0.000000 4.886597 2.313629 3.371224 5.007325 8.579866 8.367749 4.189416 2.669256 4.962534 2.723613 6.073519 5.044069 2.189313 4.216088 7.113588 7.052653 6.188680 1.095873 2.133481 2.682298 3.532779 8.985493 10.428122 4.711632 6.372552 4.502845 7.966070 6.578374 0.000000 6.969438 9.264005 6.732707 8.954103 3.223122 1.022364 6.245759 7.182710 4.760148 8.110631 3.938126 4.517579 7.319236 8.017609 2.075767 2.535229 3.379463 8.430051 8.968330 10.258757 8.600682 2.063700 2.527047 6.539497 4.622021 5.487061 2.297048 3.746019 9.021397 0.000000 3.767867 1.000089 5.424801 2.363644 9.085947 9.054659 4.227623 3.258536 5.293970 1.935110 6.633719 5.290426 4.213834 2.423173 7.721221 7.723608 6.601380 4.129786 5.381960 5.807253 6.678825 9.622059 11.147578 4.898087 6.966600 4.468875 8.733982 6.919222 3.271854 9.792517 0.000000 8.063705 5.669762 5.036311 8.400683 9.654885 9.645447 7.042562 5.692184 7.361291 6.099157 8.162954 7.250609 4.541366 7.576873 8.703231 8.791631 7.952458 3.229796 2.164418 1.108171 2.846166 10.059515 11.291058 7.459895 8.492333 6.870570 9.546992 8.146276 3.446852 10.238271 6.544357 0.000000 7.222033 4.317268 4.956210 7.171742 10.019123 10.002365 6.449180 4.955298 7.080411 5.025538 8.075353 7.043556 4.102217 6.503431 8.890245 8.916849 7.993827 2.630440 2.188207 1.102437 3.525736 10.485701 11.843971 6.887799 8.362805 6.499855 9.766806 8.237539 2.335649 10.650500 5.107621 1.794766 0.000000 8.112372 5.635786 5.023173 8.397808 10.846505 10.553164 7.118335 5.736710 7.735348 6.111636 8.494374 7.916564 4.558620 7.596019 9.484121 9.329283 8.809508 3.248293 2.164346 1.108038 2.822747 11.148287 12.414376 7.324500 8.615360 7.581103 10.036537 9.173804 3.478388 11.069867 6.496875 1.771855 1.795495 0.000000 6.812742 5.890269 2.702372 7.979977 9.447698 8.523362 5.453755 4.587360 5.867308 5.602556 6.166197 6.450483 3.140588 6.870178 7.479301 6.973774 7.236741 2.923263 2.167825 3.272116 1.106342 9.398894 10.549454 5.327029 6.054400 6.571117 7.454619 7.891208 3.930025 8.806844 6.869975 3.763522 4.157443 3.268791 0.000000 7.968804 6.556901 3.950521 8.942111 9.546430 8.963798 6.637169 5.613686 6.848763 6.501305 7.239581 7.107096 4.147264 7.884988 8.069635 7.835507 7.720670 3.450507 2.172878 2.605167 1.103825 9.623749 10.720307 6.733676 7.333305 7.109977 8.356677 8.170627 4.304456 9.324666 7.544087 2.581094 3.693253 2.620965 1.799219 0.000000 6.595070 5.864782 2.493830 7.875290 7.940055 7.206906 5.172740 4.386190 5.172658 5.482861 5.484758 5.456287 2.957701 6.724738 6.284555 6.030137 6.013518 2.841443 2.173441 3.368483 1.104240 7.943213 9.069981 5.312023 5.649099 5.611082 6.568760 6.546067 3.877073 7.561190 6.859734 3.453830 4.243746 3.821318 1.748570 1.807749 0.000000 9.171711 11.187195 9.484220 10.713026 2.762619 3.180695 8.756730 9.551351 7.263041 10.209025 6.836129 6.495190 9.817299 10.011801 4.493044 5.535577 5.108502 10.714562 11.255392 12.335090 11.065664 2.154817 1.103801 9.294956 7.681312 7.133821 5.520959 4.722118 11.118755 3.287235 11.575208 12.132320 12.602317 13.272167 11.489445 11.683413 10.022428 0.000000 9.454101 11.067402 8.976434 11.050617 2.741553 3.203024 8.785699 9.380586 7.287959 10.162978 6.867772 6.511168 9.383295 10.225546 4.516531 5.567323 5.122285 10.146560 10.487005 11.498110 10.164607 2.154451 1.103401 9.320185 7.713678 7.143661 5.555989 4.725515 10.639781 3.319439 11.579517 11.176321 11.867943 12.402085 10.661535 10.653010 9.094904 1.775952 0.000000 8.971814 11.092451 8.703857 10.797870 3.367333 2.574562 8.322596 9.164987 6.813576 10.026126 6.105898 6.324924 9.252100 9.939558 3.988324 4.710382 4.998027 10.229218 10.661567 11.839300 10.257172 2.220974 1.103972 8.691315 6.804281 7.153089 4.422253 4.937822 10.791178 2.184101 11.595289 11.661405 12.242742 12.687084 10.578266 10.852626 9.177078 1.794398 1.795105 0.000000 0.3242187 0.1337201 0.1098077 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= 256 256 256 256 256 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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= 14878 NPrTT= 76779 LenC2= 12264 LenP2D= 38080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.07D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 254 254 254 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1086.97659960916 -1086.80588136717 0.170718241990 -1087.28659344176 -0.480712074597 -1087.38205817543 -0.095464733668 -1087.47395212691 -0.091893951483 -1087.48367779548 -0.009725668564 -1087.48565979520 -0.001981999724 -1087.48589453237 -0.000234737170 -1087.48592304410 -0.000028511726 -1087.48592860892 -0.000005564819 -1087.48592191981 0.000006689110 -1087.48592211523 -0.000000195425 -1087.48592230228 -0.000000187052 -1087.48592246249 -0.000000160203 -1087.48592249002 -0.000000027531 -1087.48592249162 -0.000000001601 -1087.48592249176 -0.000000000141 -1087.48592249180 -0.000000000039 -1087.48592249180 0.000000000000 -1087.48592249 19 1.083611930584e+03 -6.201686586902e+03 2.200342672615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.76006365e-01 -1.47235881e+00 1.22306277e+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 38 39 40 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008686524 0.000721410 0.013802725 -0.025264264 0.016767706 -0.017443581 0.049830424 -0.017956987 -0.063956432 -0.038084727 0.068365808 -0.002425954 -0.028034348 -0.020495006 -0.065147389 -0.002949359 -0.001587748 -0.005070753 -0.007669070 0.000848070 0.005875961 0.009079420 -0.004023041 0.007295832 -0.000725831 -0.006405775 0.001192093 0.012854846 0.011091547 0.019910622 -0.002647095 -0.000681038 0.008126990 -0.009882098 -0.001658688 -0.007236282 -0.044991518 0.015407416 0.051994019 0.019509232 -0.063354960 -0.013042686 0.018910303 0.002486066 0.001905001 0.000758517 0.000571594 -0.001447856 0.003737781 -0.002332582 -0.016056740 -0.000332063 0.015648305 0.007170267 -0.005710458 -0.016690128 -0.000784701 -0.008930536 -0.002419285 0.007881879 0.012922974 -0.000316605 -0.015615145 0.017264507 0.018952807 0.066134175 0.017767410 0.000913114 -0.007083611 0.002749131 -0.000522493 -0.004132057 -0.001253061 0.000229292 0.002640667 0.002266189 0.000439774 0.003385034 0.005345218 0.001930582 0.004551423 -0.000453055 0.001411271 0.005668911 -0.003239404 -0.000041283 0.003368242 0.001874342 -0.000090240 -0.001282372 0.003937870 -0.009351589 0.000103926 -0.001168241 -0.002437221 -0.004166631 -0.000768491 0.003271381 0.002349841 0.002746801 -0.004328266 -0.000620119 0.000239106 0.000212777 0.000001451 -0.004733856 -0.005960915 0.002337592 0.000238436 -0.000271759 0.000675472 -0.000833401 0.004618498 0.003282305 -0.003255075 -0.000329947 0.000602239 0.000206917 -0.002631860 0.005255644 0.068365808 0.017893994 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1087.52272829269 -1087.52274151988 -0.000013227192 -1087.52274138349 0.000000136394 -1087.52274153556 -0.000000152069 -1087.52274153999 -0.000000004428 -1087.52274154140 -0.000000001409 -1087.52274154153 -0.000000000132 -1087.52274154153 0.000000000001 -1087.52274154154 -0.000000000009 -1087.52274154 9 1.082404120140e+03 -6.168681916579e+03 2.184354826080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353256. IVT= 230886 IEndB= 230886 NGot= 939524096 MDV= 327475521 LenX= 327475521 LenY= 327405384 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833385 -18.823625 -18.781899 -18.749135 -18.744554 -14.053868 -10.046083 -10.017173 -10.005674 -9.992345 -9.988861 -9.965339 -9.945580 -9.944328 -9.924501 -9.919366 -9.918244 -9.914824 -9.913235 -9.907359 -9.904965 -9.904911 -9.893087 -1.032133 -1.008140 -0.959253 -0.958946 -0.939852 -0.872925 -0.789620 -0.766693 -0.750952 -0.719909 -0.688042 -0.685094 -0.664707 -0.646953 -0.635868 -0.598466 -0.582661 -0.571707 -0.562817 -0.527307 -0.522126 -0.502881 -0.498186 -0.471050 -0.459987 -0.443026 -0.438533 -0.428640 -0.413861 -0.413452 -0.410135 -0.399628 -0.397048 -0.396116 -0.385231 -0.379315 -0.373058 -0.371273 -0.366707 -0.362054 -0.360577 -0.353701 -0.351928 -0.347255 -0.341397 -0.335346 -0.327089 -0.325595 -0.319366 -0.313806 -0.311964 -0.279175 -0.268956 -0.253901 -0.239532 -0.234703 -0.229834 -0.211625 -0.209165 -0.199892 -0.124156 -0.066181 -0.064491 -0.045832 -0.017729 0.001781 0.019235 0.037026 0.038577 0.055288 0.080586 0.083053 0.095624 0.100381 0.102440 0.106166 0.112232 0.120260 0.124602 0.130150 0.134333 0.141404 0.148028 0.149401 0.157418 0.159657 0.163679 0.164466 0.172973 0.178774 0.184143 0.189881 0.191135 0.191825 0.205449 0.206713 0.220682 0.222666 0.232146 0.234492 0.239194 0.241052 0.253574 0.261573 0.269177 0.272370 0.273762 0.278640 0.286887 0.289355 0.296269 0.299149 0.302901 0.309498 0.311671 0.318265 0.323218 0.332610 0.336397 0.339759 0.348514 0.349231 0.357650 0.362647 0.369253 0.370758 0.381307 0.384316 0.386730 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16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13251 0.85912 0.96272 0.90397 1.10391 1.08264 1.19622 0.28447 0.29587 0.37499 1.13229 0.85944 0.95035 0.89063 1.09200 1.15779 1.20936 0.31823 0.35012 0.43047 1.13254 0.85915 0.97380 0.87693 1.03728 1.27788 1.04585 0.31093 0.38963 0.33723 1.13256 0.85912 0.97859 0.86244 1.12440 1.13032 1.11209 0.36076 0.28256 0.39658 1.13252 0.85920 0.97315 0.86252 1.24881 1.02366 1.10682 0.38030 0.37131 0.29419 1.15917 0.83109 0.82678 0.74072 0.97430 1.14443 0.99597 0.16858 0.46135 0.14491 1.17446 0.81378 0.73895 0.73697 0.90340 0.67413 0.97038 0.06320 0.07906 0.27715 1.17433 0.81378 0.74786 0.45164 0.85964 0.91782 0.82670 0.00071 -0.07636 0.09484 1.17433 0.81400 0.75443 0.36443 0.87627 0.81766 0.91178 -0.17967 0.15435 -0.35376 1.17437 0.81385 0.76450 0.38930 0.81225 0.93645 0.80727 0.07823 0.11399 0.15337 1.17439 0.81402 0.75377 0.56593 0.91641 0.76889 0.92735 0.10589 0.21969 0.19028 1.17438 0.81394 0.75085 0.58359 0.93529 0.76525 0.91367 0.12257 0.23053 0.08794 1.17456 0.81369 0.78506 0.37002 0.80077 0.89335 0.79701 0.10285 0.06697 0.11326 1.17454 0.81390 0.79903 0.23296 0.79365 0.90327 0.77801 0.10492 0.09881 0.15141 1.17441 0.81408 0.76625 0.32511 0.82061 0.81298 0.93159 -0.12507 0.16158 -0.16085 1.17433 0.81408 0.74441 0.56840 0.93065 0.80511 0.89567 0.19251 0.25395 0.07628 1.17434 0.81404 0.75055 0.56539 0.90069 0.77635 0.95010 0.00986 0.22667 0.17400 1.17434 0.81394 0.74839 0.55359 0.86471 0.92350 0.84621 0.23668 0.01875 0.22751 1.17458 0.81392 0.76805 0.40135 0.79692 0.92753 0.77439 -0.01410 -0.10508 0.04458 1.17421 0.81428 0.72589 0.73673 0.90025 0.93043 0.89844 0.19524 0.24700 0.18908 1.17419 0.81429 0.72597 0.73127 0.91622 0.89555 0.92306 0.19884 0.19020 0.20095 1.17458 0.81419 0.79487 0.24245 0.90853 0.73760 0.82156 0.05380 0.15099 0.07983 1.17419 0.81432 0.72647 0.71891 0.86216 0.93953 0.93614 0.14521 0.24160 0.22226 0.50880 0.21419 0.51513 0.25195 0.51533 0.25024 0.51530 0.26430 0.50457 0.18536 0.51177 0.21342 0.49710 0.19956 0.46405 0.14095 0.50478 0.25757 0.51101 0.24938 0.50496 0.25896 0.50102 0.24889 0.51206 0.27589 0.50093 0.23646 0.50322 0.23665 0.50339 0.23663 0.51118 0.27579 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.196430 -0.390685 -0.241204 -0.239425 -0.252489 -0.447303 -0.431478 0.189042 0.666185 -0.043575 -0.436627 -0.378006 0.082458 0.149482 0.479334 -0.455394 -0.341997 -0.407617 0.417845 -0.811561 -0.770547 0.221592 -0.780796 0.277010 0.232914 0.234436 0.220403 0.310072 0.274813 0.303340 0.394993 0.237646 0.239602 0.236082 0.250095 0.212048 0.262610 0.260123 0.259977 0.213032 0.00000 6.94886715e-01 -1.78418246e+00 2.77850591e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7662 -4.5349 0.7062 4.9177 -95.9904 -141.8139 -136.7128 8.2074 18.4384 2.4539 28.8486 -16.9748 -11.8737 8.2074 18.4384 2.4539 117.7763 -51.7949 -52.1985 -44.0141 -15.3486 -2.5440 -48.5717 7.8958 -73.3918 12.7578 -6577.2102 -3416.0144 -1324.6276 -754.0488 557.9849 -493.0046 -164.9328 484.4001 -142.9168 -1972.4230 -1673.1629 -843.4380 -20.1099 213.1127 -318.5214 0 -1087.5227415 3.344E-9 8.369E-6 21.4482186,-12.620385,-8.8278337,6.1019862,13.7085065,1.8243854 C01 [X(C17H17N1O5)] 0.6948867 -1.7841825 0.2778506 @ 0.000015265 -0.000014172 0.000008146 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-0.000000354 0.000001738 -0.000001333 -0.000001252 0.000001666 0.000002709 0.000001719 -0.000000052 -0.000008580 -0.000005097 0.000000921 -0.000005192 0.000003667 0.000002654 -0.000004002 0.000001467 -0.000001302 -0.000005020 0.000001576 0.000001773 -0.000000729 0.000012414 -0.000003131 0.000002899 0.000008190 -0.000003365 0.000002559 0.000011577 -0.000002421 -0.000001424 0.000006231 0.000003232 -0.000005993 0.000007527 -0.000000492 -0.000004514 0.000009685 298.1855999999998 AuxInfo=1/0/N:20,21,23,11,12,16,17,18,19,22,9,15,13,8,10,7,14,6,5,3,2,4,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.1,20.1,22.1/rA:40OOO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s2s8;s9;s9;s3s8;s1s4s10;s6;s11s15;s12s15;s13;s18;s19;s19;s5s6;s22;s7;s11;s12;s16;s17;s18;s6;s2;s20;s20;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000234425 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.1855999999998 0 1 AuxInfo=1/0/N:20,21,23,11,12,16,17,18,19,22,9,15,13,8,10,7,14,6,5,3,2,4,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.1,20.1,22.1/rA:40OOO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s2s8;s9;s9;s3s8;s1s4s10;s6;s11s15;s12s15;s13;s18;s19;s19;s5s6;s22;s7;s11;s12;s16;s17;s18;s6;s2;s20;s20;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23865.inp" -scrdir="/scratch/" chk=000234425-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 000234425 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000182 0.000038 0.085905 0.024039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.941411e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1814.4001618074 264 620 264 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.1855999999998 AuxInfo=1/0/N:20,21,23,11,12,16,17,18,19,22,9,15,13,8,10,7,14,6,5,3,2,4,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.1,20.1,22.1/rA:40OOO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s2s8;s9;s9;s3s8;s1s4s10;s6;s11s15;s12s15;s13;s18;s19;s19;s5s6;s22;s7;s11;s12;s16;s17;s18;s6;s2;s20;s20;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.618813 0.000000 4.315807 4.512876 0.000000 2.357976 2.875260 5.888134 0.000000 7.215027 8.678123 7.449324 8.534987 0.000000 6.446054 8.550714 6.385333 8.287741 2.349884 0.000000 1.533430 3.707785 2.848299 3.592583 6.765493 5.779408 0.000000 2.417447 2.498105 2.373524 3.548059 7.281193 6.617124 1.527232 0.000000 2.483840 4.760530 3.188703 4.580965 5.351801 4.265375 1.514465 2.580508 0.000000 2.343041 1.374318 3.688043 2.441191 7.839529 7.457603 2.348711 1.369818 3.474585 0.000000 3.514489 6.075955 3.594546 5.791868 5.384955 3.728801 2.536389 3.731952 1.413995 4.765385 0.000000 3.127324 4.814831 3.952729 4.722717 4.270311 3.767801 2.553663 3.122292 1.415665 3.731421 2.435353 0.000000 3.829677 3.270254 1.284392 4.973528 7.548812 6.817934 2.603676 1.485261 3.259939 2.609399 4.111199 3.780151 0.000000 1.390755 2.464775 4.665992 1.251514 7.820346 7.386531 2.372500 2.355546 3.453877 1.495117 4.685382 3.754887 3.820513 0.000000 5.065430 7.208545 5.156022 6.964470 2.992740 1.423410 4.357732 5.222861 2.843361 6.072206 2.452905 2.441825 5.516620 6.011639 0.000000 4.690219 7.171160 4.585085 6.868746 4.391225 2.430987 3.832629 4.911848 2.448919 5.914793 1.405910 2.810447 5.166264 5.825969 1.421124 0.000000 4.411653 6.136607 4.882958 5.991601 2.912433 2.501619 3.853102 4.471294 2.463090 5.118746 2.832013 1.407408 4.914153 5.107289 1.422051 2.455816 0.000000 4.936766 3.132112 2.440399 5.536769 8.283963 7.857818 3.931545 2.531909 4.577216 3.109744 5.508625 4.807957 1.472045 4.562875 6.629563 6.458856 5.876310 0.000000 6.251745 4.402236 2.992449 6.909850 8.872123 8.450459 5.124368 3.834322 5.605841 4.487545 6.355059 5.809464 2.529849 5.939212 7.341581 7.175778 6.701859 1.378484 0.000000 7.404946 4.921524 4.499425 7.686816 9.850502 9.682444 6.431290 5.023755 6.952787 5.380443 7.794436 6.999828 3.899956 6.874879 8.621048 8.578928 7.865701 2.504349 1.513630 0.000000 6.884276 5.681418 2.864861 7.935930 8.904547 8.225411 5.544215 4.549297 5.813196 5.500803 6.241767 6.155646 3.070925 6.847467 7.232152 6.934921 6.865628 2.554312 1.514096 2.569562 0.000000 7.344425 9.161880 7.376777 8.943857 1.265515 1.398956 6.783510 7.473948 5.287415 8.190566 4.987154 4.480207 7.678748 8.138484 2.545110 3.776198 3.077501 8.561287 9.112778 10.214748 8.965299 0.000000 8.767436 10.678826 8.652418 10.423614 2.443620 2.463031 8.187751 8.928410 6.676359 9.692067 6.188065 5.973282 9.063031 9.621817 3.847386 4.855540 4.581423 9.949578 10.410947 11.509242 10.132121 1.527637 0.000000 2.110260 4.373309 2.830389 4.207312 7.507886 6.231570 1.103761 2.182400 2.161672 3.068896 2.611927 3.459331 2.919548 3.056062 4.848754 4.015963 4.624506 4.320159 5.400354 6.775550 5.632935 7.369503 8.688378 0.000000 3.737805 6.400429 3.597654 6.086224 6.420275 4.598043 2.739675 3.986164 2.177277 5.068964 1.095697 3.431262 4.285398 4.972917 3.442960 2.167956 3.927642 5.742299 6.545585 8.032215 6.322642 5.925128 7.017827 2.347821 0.000000 3.057542 4.061215 4.222525 4.116335 4.695089 4.655343 2.767530 2.908819 2.179260 3.167877 3.431581 1.096274 3.710181 3.270317 3.429774 3.906697 2.159612 4.490968 5.579329 6.610330 6.181242 5.153809 6.678837 3.831607 4.341676 0.000000 5.572473 8.167544 5.231045 7.821876 4.900667 2.642699 4.706034 5.830540 3.440295 6.889884 2.170556 3.908054 5.980768 6.780079 2.186294 1.097625 3.451514 7.294210 7.913844 9.348946 7.501810 4.038744 4.814574 4.691810 2.491648 5.004303 0.000000 5.154631 6.510821 5.692052 6.421253 2.192179 2.742663 4.736948 5.168336 3.456629 5.653299 3.922985 2.184763 5.596292 5.663952 2.174552 3.440705 1.091038 6.367944 7.146002 8.169278 7.393327 2.782031 4.299231 5.598427 5.018592 2.502995 4.348109 0.000000 4.886598 2.313630 3.371224 5.007326 8.579866 8.367750 4.189417 2.669256 4.962534 2.723613 6.073520 5.044070 2.189314 4.216088 7.113588 7.052653 6.188680 1.095873 2.133480 2.682298 3.532779 8.985494 10.428122 4.711632 6.372553 4.502846 7.966070 6.578374 0.000000 6.969439 9.264005 6.732708 8.954104 3.223122 1.022364 6.245760 7.182710 4.760148 8.110631 3.938126 4.517579 7.319236 8.017609 2.075768 2.535229 3.379464 8.430052 8.968330 10.258758 8.600683 2.063699 2.527046 6.539497 4.622021 5.487061 2.297048 3.746019 9.021398 0.000000 3.767868 1.000088 5.424801 2.363644 9.085947 9.054659 4.227623 3.258536 5.293970 1.935109 6.633720 5.290427 4.213834 2.423173 7.721221 7.723608 6.601380 4.129786 5.381959 5.807253 6.678825 9.622059 11.147578 4.898087 6.966601 4.468875 8.733983 6.919221 3.271854 9.792518 0.000000 8.063705 5.669761 5.036311 8.400684 9.654884 9.645446 7.042562 5.692184 7.361290 6.099157 8.162954 7.250609 4.541366 7.576873 8.703231 8.791631 7.952458 3.229796 2.164418 1.108171 2.846166 10.059515 11.291058 7.459894 8.492333 6.870570 9.546992 8.146275 3.446851 10.238271 6.544356 0.000000 7.222033 4.317268 4.956210 7.171742 10.019123 10.002365 6.449180 4.955298 7.080411 5.025538 8.075354 7.043556 4.102217 6.503431 8.890245 8.916849 7.993827 2.630440 2.188206 1.102436 3.525736 10.485701 11.843971 6.887799 8.362805 6.499855 9.766806 8.237539 2.335649 10.650501 5.107621 1.794766 0.000000 8.112373 5.635786 5.023174 8.397808 10.846505 10.553164 7.118335 5.736709 7.735348 6.111636 8.494374 7.916564 4.558620 7.596019 9.484121 9.329284 8.809508 3.248294 2.164346 1.108038 2.822746 11.148288 12.414376 7.324500 8.615361 7.581103 10.036537 9.173804 3.478388 11.069867 6.496875 1.771856 1.795495 0.000000 6.812743 5.890269 2.702372 7.979978 9.447698 8.523362 5.453755 4.587360 5.867308 5.602557 6.166198 6.450483 3.140588 6.870178 7.479301 6.973775 7.236741 2.923263 2.167826 3.272116 1.106342 9.398894 10.549454 5.327029 6.054400 6.571117 7.454619 7.891208 3.930025 8.806845 6.869975 3.763523 4.157443 3.268791 0.000000 7.968804 6.556901 3.950522 8.942112 9.546430 8.963797 6.637170 5.613686 6.848763 6.501306 7.239581 7.107097 4.147264 7.884988 8.069635 7.835507 7.720670 3.450508 2.172879 2.605168 1.103825 9.623749 10.720307 6.733676 7.333305 7.109978 8.356677 8.170627 4.304457 9.324666 7.544087 2.581095 3.693253 2.620965 1.799219 0.000000 6.595069 5.864782 2.493830 7.875290 7.940055 7.206906 5.172739 4.386190 5.172657 5.482861 5.484758 5.456287 2.957700 6.724737 6.284555 6.030137 6.013518 2.841443 2.173442 3.368483 1.104241 7.943213 9.069981 5.312023 5.649099 5.611082 6.568759 6.546066 3.877073 7.561190 6.859733 3.453830 4.243746 3.821318 1.748570 1.807749 0.000000 9.171712 11.187196 9.484220 10.713027 2.762619 3.180696 8.756731 9.551351 7.263041 10.209025 6.836128 6.495190 9.817299 10.011801 4.493045 5.535577 5.108503 10.714562 11.255392 12.335090 11.065665 2.154817 1.103800 9.294957 7.681312 7.133821 5.520959 4.722118 11.118756 3.287234 11.575209 12.132320 12.602318 13.272168 11.489445 11.683413 10.022428 0.000000 9.454101 11.067402 8.976434 11.050618 2.741553 3.203024 8.785699 9.380586 7.287959 10.162978 6.867772 6.511168 9.383294 10.225546 4.516530 5.567322 5.122285 10.146560 10.487005 11.498110 10.164607 2.154451 1.103402 9.320185 7.713677 7.143661 5.555989 4.725515 10.639781 3.319439 11.579517 11.176320 11.867942 12.402084 10.661535 10.653009 9.094903 1.775953 0.000000 8.971814 11.092451 8.703857 10.797871 3.367333 2.574562 8.322596 9.164987 6.813576 10.026126 6.105898 6.324924 9.252100 9.939558 3.988323 4.710381 4.998027 10.229217 10.661567 11.839300 10.257172 2.220973 1.103972 8.691315 6.804280 7.153089 4.422253 4.937822 10.791178 2.184100 11.595289 11.661405 12.242741 12.687084 10.578266 10.852626 9.177077 1.794398 1.795106 0.000000 C17H17NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.1855999999998 AuxInfo=1/0/N:20,21,23,11,12,16,17,18,19,22,9,15,13,8,10,7,14,6,5,3,2,4,1/E:(1,2)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,19.1,20.1,22.1/rA:40OOO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s2s8;s9;s9;s3s8;s1s4s10;s6;s11s15;s12s15;s13;s18;s19;s19;s5s6;s22;s7;s11;s12;s16;s17;s18;s6;s2;s20;s20;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3242187 0.1337201 0.1098077 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= 14878 NPrTT= 76779 LenC2= 12264 LenP2D= 38080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.07D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 252 252 254 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1087.00488268778 -1087.05533939100 -0.050456703212 -1086.92870038941 0.126639001584 -1085.35322581846 1.575474570950 -1085.35332461434 -0.000098795877 -1083.89208466935 1.461239944985 -1083.62606199232 0.266022677038 -1069.11336869043 14.512693301889 -1086.06508076551 -16.951712075086 -1086.04343704289 0.021643722626 -1087.36053386821 -1.317096825327 -1087.32636862697 0.034165241246 -1087.29927971292 0.027088914046 -1087.51533146199 -0.216051749064 -1087.52146287214 -0.006131410155 -1087.52228723473 -0.000824362592 -1087.52270567599 -0.000418441253 -1087.52273048688 -0.000024810893 -1087.52273270538 -0.000002218506 -1087.52273301258 -0.000000307195 -1087.52273303808 -0.000000025500 -1087.52273305000 -0.000000011923 -1087.52273305062 -0.000000000622 -1087.52273305076 -0.000000000133 -1087.52273305073 0.000000000026 -1087.52273305 25 1.082404206363e+03 -6.168682105580e+03 2.184355004359e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353692. IVT= 231322 IEndB= 231322 NGot= 939524096 MDV= 327475085 LenX= 327475085 LenY= 327404948 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= 34980 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621134351. 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 5.36D+02 1.41D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.66D+02 2.22D+00. 120 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 6.43D-01 5.30D-02. 120 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 4.61D-04 1.59D-03. 94 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 8.26D-08 2.56D-05. 15 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 5.41D-12 2.59D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.08D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 592 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.535 -18.801 226.334 -16.676 13.151 184.538 431.207 -69.518 428.329 -66.547 69.990 435.137 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3929.800S 2017-12-15T11:57:31.000+01:00 -18.83338 -18.82363 -18.78190 -18.74912 -18.74455 -14.05387 -10.04608 -10.01717 -10.00567 -9.99234 -9.98886 -9.96534 -9.94557 -9.94432 -9.92449 -9.91937 -9.91824 -9.91482 -9.91324 -9.90736 -9.90496 -9.90491 -9.89309 -1.03213 -1.00814 -0.95925 -0.95894 -0.93985 -0.87292 -0.78962 -0.76669 -0.75095 -0.71991 -0.68804 -0.68509 -0.66471 -0.64695 -0.63587 -0.59846 -0.58266 -0.57171 -0.56282 -0.52731 -0.52212 -0.50288 -0.49819 -0.47105 -0.45999 -0.44302 -0.43853 -0.42864 -0.41386 -0.41345 -0.41013 -0.39963 -0.39705 -0.39612 -0.38523 -0.37931 -0.37306 -0.37127 -0.36671 -0.36205 -0.36058 -0.35370 -0.35193 -0.34725 -0.34140 -0.33535 -0.32709 -0.32560 -0.31937 -0.31381 -0.31196 -0.27917 -0.26896 -0.25390 -0.23953 -0.23470 -0.22983 -0.21162 -0.20916 -0.19989 -0.12415 -0.06618 -0.06449 -0.04583 -0.01773 0.00178 0.01923 0.03702 0.03858 0.05528 0.08058 0.08306 0.09563 0.10037 0.10244 0.10617 0.11222 0.12026 0.12460 0.13016 0.13433 0.14141 0.14802 0.14939 0.15742 0.15964 0.16368 0.16446 0.17297 0.17877 0.18413 0.18988 0.19113 0.19182 0.20544 0.20672 0.22065 0.22265 0.23213 0.23450 0.23917 0.24104 0.25357 0.26157 0.26916 0.27239 0.27372 0.27863 0.28687 0.28933 0.29626 0.29913 0.30290 0.30946 0.31166 0.31826 0.32320 0.33261 0.33640 0.33974 0.34851 0.34921 0.35765 0.36263 0.36927 0.37077 0.38129 0.38434 0.38676 0.39436 0.40504 0.40950 0.42007 0.42710 0.42919 0.44197 0.44699 0.45620 0.46198 0.47229 0.47737 0.48705 0.49658 0.50006 0.50761 0.51499 0.52673 0.53286 0.54047 0.55709 0.56263 0.58143 0.58731 0.60328 0.60996 0.62755 0.63963 0.65244 0.66788 0.67280 0.68362 0.70525 0.72986 0.73785 0.75291 0.76160 0.76874 0.77600 0.79751 0.80629 0.81378 0.81716 0.82240 0.83737 0.84518 0.85093 0.86486 0.88389 0.90341 0.92094 0.93154 0.93369 0.94526 0.95178 0.95563 0.97192 0.98714 0.99515 1.00738 1.03523 1.04650 1.04746 1.05545 1.06164 1.07689 1.09065 1.10782 1.11241 1.13367 1.15079 1.15603 1.17618 1.20330 1.20663 1.21560 1.23514 1.28706 1.33195 1.34708 1.40726 1.41409 1.44502 1.48161 1.65185 1.67321 1.71360 1.71524 1.76951 22.27125 22.36119 22.40207 22.45839 22.47366 22.54276 22.57127 22.60047 22.60343 22.61108 22.61652 22.63106 22.65804 22.72575 22.73387 22.74516 22.77918 31.48255 41.48059 41.49443 41.53621 41.53939 41.56390 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.196438 -0.390631 -0.241214 -0.239432 -0.252499 -0.447359 -0.431692 0.189167 0.666411 -0.043708 -0.436823 -0.377937 0.082432 0.149538 0.479284 -0.455390 -0.341920 -0.407712 0.417966 -0.811584 -0.770661 0.221631 -0.780842 0.277073 0.232951 0.234411 0.220411 0.310062 0.274870 0.303347 0.395003 0.237636 0.239598 0.236081 0.250106 0.212062 0.262641 0.260132 0.259985 0.213045 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O N C C C C C C C C C C C C C C C C C -0.196438 0.004373 -0.241214 -0.239432 -0.252499 -0.144013 -0.154620 0.189167 0.666411 -0.043708 -0.203871 -0.143526 0.082432 0.149538 0.479284 -0.234979 -0.031858 -0.132842 0.417966 -0.098269 -0.045852 0.221631 -0.047680 0.00000 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