Gaussian 09 GINC-KIMIK2025 CBGUSER 000262810 EM64L-G09RevD.01 7-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 192.12659999999994 0 1 AuxInfo=1/0/N:15,12,9,10,14,11,7,8,6,13,5,4,3,2,1/E:(3,4)/CRV:10.3,13.1/rA:35OOO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4s6;s1s4;s5;s5;s6;s8;s2s3s11;s2;s14;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6790.inp" -scrdir="/scratch/" chk=000262810.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 000262810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 4 8 13 14 13 5 7 8 6 9 10 7 11 16 17 18 12 19 20 21 22 23 24 25 13 26 27 28 29 30 15 31 32 33 34 35 1.4473 1.4765 1.3777 1.4623 1.2074 1.55 1.5201 1.4975 1.5803 1.5205 1.5205 1.5539 1.5226 1.1104 1.0985 1.0961 1.4991 1.095 1.0975 1.0962 1.0958 1.0989 1.0945 1.0977 1.5043 1.1124 1.1124 1.0971 1.1003 1.0986 1.5146 1.1046 1.1051 1.0962 1.0972 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 1 1 5 5 7 4 4 4 6 6 9 5 5 5 7 7 11 4 4 4 6 6 17 1 1 4 4 12 5 5 5 20 20 21 5 5 5 23 23 24 6 6 6 13 13 26 8 8 8 28 28 29 2 2 3 2 2 2 15 15 31 14 14 14 33 33 34 2 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 5 7 7 8 8 6 9 10 9 10 10 7 11 16 11 16 16 6 17 18 17 18 18 12 19 12 19 19 20 21 22 21 22 22 23 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 3 11 11 15 31 32 31 32 32 33 34 35 34 35 35 118.2847 122.5431 121.9152 92.5255 130.3604 130.2705 87.6667 113.1819 113.3238 116.3726 112.8497 111.5376 90.1036 116.7782 111.7888 115.3764 112.2675 109.4549 89.7013 114.1141 114.8219 114.5235 115.4223 107.6974 115.7178 112.4613 121.3719 119.2433 115.7459 110.9885 111.3666 112.2481 106.9839 107.1665 107.8329 111.6229 111.7663 111.1768 107.9688 105.9927 108.0559 110.5906 110.0582 111.3187 108.5634 110.388 105.7793 111.3079 111.6653 111.3299 107.7593 107.9913 106.5638 122.1289 108.308 129.5621 109.9276 108.4797 100.9075 112.5934 113.286 110.9342 111.4804 111.6117 111.0978 107.8099 107.3984 107.2258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 14 14 13 13 13 1 1 1 7 7 7 8 8 8 1 1 1 5 5 5 8 8 8 5 5 7 7 4 4 4 9 9 9 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 5 5 5 11 11 11 16 16 16 5 5 5 7 7 7 16 16 16 1 1 1 4 4 4 19 19 19 6 6 26 26 27 27 2 2 2 31 31 31 32 32 32 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 3 11 15 31 32 6 9 10 6 9 10 6 9 10 6 17 18 6 17 18 6 17 18 12 19 12 19 7 11 16 7 11 16 7 11 16 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 17 18 4 17 18 4 17 18 13 26 27 13 26 27 13 26 27 28 29 30 28 29 30 28 29 30 2 3 2 3 2 3 33 34 35 33 34 35 33 34 35 1.583 -178.1034 77.2075 -46.2993 -162.9182 -130.5816 111.6321 -16.6495 0.4053 -117.381 114.3374 152.8563 35.07 -93.2116 131.027 14.1278 -110.9012 -0.4119 -117.3111 117.6599 -152.9026 90.1982 -34.8308 -148.2312 9.3527 -5.5017 152.0822 -0.3961 -119.1441 113.7339 114.4096 -4.3384 -131.4604 -114.7788 126.4733 -0.6487 -73.5385 167.381 46.3612 -172.9129 68.0065 -53.0132 55.6622 -63.4183 175.5619 -46.225 -167.2628 71.9002 51.451 -69.5867 169.5763 -175.3509 63.6113 -57.2257 0.4036 116.9352 -117.1344 120.3712 -123.0971 2.8333 -113.2897 3.242 129.1724 -179.3381 -59.3904 57.5619 76.6799 -163.3724 -46.4201 -51.0793 68.8685 -174.1792 151.3097 30.8303 -88.1448 84.3056 -36.1738 -155.149 -74.0156 165.5049 46.5298 -128.1929 52.1516 110.9663 -68.6892 -4.5546 175.7899 171.6532 51.0267 -68.5946 -67.2795 172.094 52.4726 59.6194 -61.0071 179.3716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42570 LenC2= 7756 LenP2D= 25492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.96D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00117 0.00137 0.00383 0.00477 0.00487 0.00517 0.00838 0.01637 0.02055 0.02352 0.02615 0.03133 0.03266 0.03562 0.03921 0.04462 0.04603 0.04745 0.04835 0.05169 0.05298 0.05443 0.05490 0.05555 0.05598 0.05675 0.05686 0.05701 0.05783 0.05821 0.05866 0.06066 0.06564 0.07995 0.08418 0.09193 0.11112 0.11717 0.12126 0.12891 0.13130 0.13781 0.14945 0.15263 0.15853 0.15923 0.15977 0.15997 0.16003 0.16009 0.16019 0.16034 0.16048 0.16097 0.16112 0.16743 0.18375 0.19215 0.21525 0.22160 0.23425 0.23800 0.25122 0.25463 0.27448 0.27906 0.28395 0.28784 0.30093 0.30239 0.30747 0.30883 0.31161 0.32228 0.32337 0.32462 0.32881 0.33140 0.33216 0.33313 0.33599 0.33670 0.33837 0.33853 0.33940 0.33969 0.33992 0.34021 0.34091 0.34116 0.34161 0.34172 0.34245 0.34467 0.35122 0.37585 0.49571 0.92775 RFO step: Lambda=-6.77995681D-09. 1 2 0.00065493 0.00000024 0.00000016 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.83279 2.88286 2.64581 2.83116 2.36816 2.94121 2.90804 2.82665 3.01494 2.90452 2.91954 2.98019 2.91512 2.08483 2.08462 2.08640 2.86028 2.07949 2.09081 2.09094 2.08793 2.08806 2.09066 2.08751 2.87228 2.09425 2.08487 2.09172 2.08490 2.08795 2.89346 2.08678 2.08196 2.08983 2.08574 2.08409 2.03220 2.15512 2.17140 1.61223 2.25308 2.24496 1.51700 2.04250 1.93462 2.06720 1.93577 1.93232 1.56214 2.02523 1.97656 1.98644 1.99694 1.90109 1.53899 1.96512 2.03732 1.97661 2.02732 1.89978 2.02779 1.95447 2.14461 2.04558 2.02039 1.92531 1.93514 1.96237 1.87325 1.87951 1.88502 1.94681 1.92772 1.92853 1.88720 1.87409 1.89775 1.94228 1.90905 1.95327 1.87460 1.90224 1.87969 1.92933 1.93573 1.93126 1.89421 1.88460 1.88721 2.15073 1.93643 2.19601 1.93242 1.89327 1.80715 1.94245 1.95750 1.92571 1.91525 1.93646 1.93228 1.88880 1.88730 1.90255 0.03677 -3.10978 1.48473 -0.65148 -2.69730 -2.58461 1.59496 -0.64343 -0.23061 -2.33422 1.71057 2.33502 0.23141 -2.00698 2.57600 0.57775 -1.63824 0.23313 -1.76512 2.30207 -2.33673 1.94821 -0.26779 -2.53712 0.18689 -0.16612 2.55789 0.22474 -1.80742 2.25805 2.30575 0.27358 -1.94413 -1.71531 2.53571 0.31800 -1.21727 2.99322 0.88100 -2.99723 1.21325 -0.89897 1.02224 -1.05047 3.12050 -0.85316 -2.95247 1.23016 0.80163 -1.29768 2.88496 3.13331 1.03401 -1.06655 -0.22713 1.76029 -2.30513 1.83977 -2.45599 -0.23823 -2.24195 -0.25453 1.96324 3.13566 -1.07907 1.00254 1.35830 -2.85642 -0.77482 -0.89273 1.17574 -3.02585 2.88323 0.78135 -1.31302 1.67639 -0.42550 -2.51986 -1.05314 3.12816 1.03379 -2.26929 0.86720 1.92486 -1.22184 -0.10692 3.02956 3.06298 0.97658 -1.13829 -1.11296 3.08382 0.96896 1.05395 -1.03245 3.13587 0.00001 0.00002 0.00000 -0.00001 -0.00002 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 0.00000 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 0.00011 0.00020 0.00015 0.00015 0.00024 0.00019 0.00017 0.00026 0.00021 -0.00024 -0.00024 -0.00024 -0.00026 -0.00025 -0.00025 -0.00027 -0.00027 -0.00026 -0.00018 -0.00017 -0.00017 -0.00022 -0.00021 -0.00021 -0.00020 -0.00019 -0.00019 -0.00011 -0.00017 -0.00019 -0.00017 -0.00022 -0.00024 -0.00014 -0.00019 -0.00021 -0.00013 -0.00015 -0.00010 -0.00005 -0.00006 -0.00002 -0.00009 -0.00010 -0.00006 0.00022 0.00024 0.00026 0.00027 0.00029 0.00032 0.00023 0.00025 0.00028 0.00026 0.00025 0.00026 0.00025 0.00023 0.00022 -0.00020 -0.00019 -0.00016 -0.00019 -0.00018 -0.00016 -0.00021 -0.00020 -0.00018 0.00006 0.00018 0.00000 -0.00007 -0.00004 -0.00002 -0.00004 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00012 0.00000 -0.00016 0.00007 -0.00002 0.00005 -0.00003 -0.00004 0.00005 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-0.00027 -0.00015 -0.00023 -0.00026 -0.00013 -0.00009 -0.00009 -0.00007 -0.00002 -0.00003 -0.00007 -0.00002 -0.00003 -0.00007 -0.00005 -0.00005 -0.00003 -0.00002 -0.00001 -0.00011 -0.00010 -0.00009 0.00066 0.00062 0.00063 0.00059 0.00060 0.00056 -0.00059 -0.00054 -0.00050 -0.00055 -0.00049 -0.00046 -0.00057 -0.00052 -0.00049 2.83285 2.88304 2.64581 2.83109 2.36813 2.94119 2.90800 2.82664 3.01495 2.90454 2.91952 2.98020 2.91512 2.08484 2.08462 2.08639 2.86025 2.07948 2.09080 2.09094 2.08793 2.08806 2.09065 2.08751 2.87227 2.09425 2.08487 2.09173 2.08490 2.08794 2.89348 2.08680 2.08196 2.08983 2.08574 2.08407 2.03220 2.15506 2.17152 1.61223 2.25291 2.24503 1.51698 2.04255 1.93459 2.06715 1.93582 1.93231 1.56212 2.02521 1.97660 1.98641 1.99695 1.90111 1.53897 1.96506 2.03741 1.97650 2.02740 1.89977 2.02775 1.95440 2.14461 2.04550 2.02050 1.92535 1.93510 1.96237 1.87326 1.87952 1.88502 1.94683 1.92775 1.92848 1.88719 1.87408 1.89777 1.94225 1.90906 1.95324 1.87465 1.90224 1.87970 1.92937 1.93571 1.93128 1.89418 1.88459 1.88720 2.15072 1.93640 2.19605 1.93246 1.89327 1.80713 1.94247 1.95747 1.92570 1.91528 1.93641 1.93230 1.88877 1.88734 1.90254 0.03682 -3.10976 1.48501 -0.65125 -2.69704 -2.58485 1.59477 -0.64363 -0.23073 -2.33429 1.71049 2.33482 0.23126 -2.00715 2.57612 0.57800 -1.63801 0.23324 -1.76487 2.30230 -2.33641 1.94866 -0.26735 -2.53718 0.18695 -0.16636 2.55776 0.22485 -1.80726 2.25816 2.30590 0.27379 -1.94398 -1.71516 2.53591 0.31815 -1.21771 2.99277 0.88059 -2.99766 1.21282 -0.89936 1.02179 -1.05091 3.12009 -0.85358 -2.95290 1.22972 0.80120 -1.29812 2.88449 3.13286 1.03354 -1.06703 -0.22724 1.76010 -2.30535 1.83961 -2.45623 -0.23849 -2.24210 -0.25476 1.96298 3.13553 -1.07915 1.00245 1.35824 -2.85644 -0.77484 -0.89279 1.17571 -3.02587 2.88316 0.78129 -1.31307 1.67635 -0.42551 -2.51987 -1.05325 3.12806 1.03370 -2.26863 0.86781 1.92549 -1.22125 -0.10632 3.03012 3.06239 0.97604 -1.13879 -1.11351 3.08333 0.96850 1.05338 -1.03297 3.13538 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.002310 0.000655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.989803e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15 4 8 13 14 13 5 7 8 6 9 10 7 11 16 17 18 12 19 20 21 22 23 24 25 13 26 27 28 29 30 15 31 32 33 34 35 1.499 1.5255 1.4001 1.4982 1.2532 1.5564 1.5389 1.4958 1.5954 1.537 1.545 1.5771 1.5426 1.1032 1.1031 1.1041 1.5136 1.1004 1.1064 1.1065 1.1049 1.105 1.1063 1.1047 1.5199 1.1082 1.1033 1.1069 1.1033 1.1049 1.5312 1.1043 1.1017 1.1059 1.1037 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 1 1 5 5 7 4 4 4 6 6 9 5 5 5 7 7 11 4 4 4 6 6 17 1 1 4 4 12 5 5 5 20 20 21 5 5 5 23 23 24 6 6 6 13 13 26 8 8 8 28 28 29 2 2 3 2 2 2 15 15 31 14 14 14 33 33 34 2 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 5 7 7 8 8 6 9 10 9 10 10 7 11 16 11 16 16 6 17 18 17 18 18 12 19 12 19 19 20 21 22 21 22 22 23 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 3 11 11 15 31 32 31 32 32 33 34 35 34 35 35 116.4367 123.4792 124.4119 92.374 129.0918 128.6268 86.9177 117.0265 110.8456 118.4417 110.9115 110.7135 89.5042 116.0372 113.2485 113.8145 114.4165 108.9243 88.1774 112.593 116.7301 113.2512 116.1567 108.8491 116.184 111.9829 122.8772 117.2031 115.7598 110.3124 110.8753 112.4357 107.3296 107.6879 108.0039 111.5442 110.4504 110.4965 108.1288 107.3774 108.733 111.2846 109.3802 111.9142 107.4068 108.9905 107.6986 110.5425 110.909 110.6533 108.5302 107.9794 108.129 123.2278 110.9493 125.8222 110.7192 108.4764 103.5423 111.2942 112.1564 110.3353 109.7357 110.9509 110.7113 108.2204 108.1342 109.0081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 14 14 13 13 13 1 1 1 7 7 7 8 8 8 1 1 1 5 5 5 8 8 8 5 5 7 7 4 4 4 9 9 9 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 5 5 5 11 11 11 16 16 16 5 5 5 7 7 7 16 16 16 1 1 1 4 4 4 19 19 19 6 6 26 26 27 27 2 2 2 31 31 31 32 32 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 14 14 13 13 14 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 3 11 15 31 32 6 9 10 6 9 10 6 9 10 6 17 18 6 17 18 6 17 18 12 19 12 19 7 11 16 7 11 16 7 11 16 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 4 17 18 4 17 18 4 17 18 13 26 27 13 26 27 13 26 27 28 29 30 28 29 30 28 29 30 2 3 2 3 2 3 33 34 35 33 34 35 33 34 2.1065 -178.1772 85.0685 -37.3269 -154.5437 -148.0875 91.3847 -36.8659 -13.2131 -133.741 98.0084 133.7868 13.259 -114.9917 147.5939 33.1028 -93.8645 13.3572 -101.1338 131.8988 -133.8849 111.6241 -15.3432 -145.366 10.7077 -9.5177 146.5561 12.8769 -103.5576 129.3768 132.1097 15.6752 -111.3903 -98.2798 145.2857 18.2202 -69.7442 171.4986 50.4776 -171.7287 69.5141 -51.507 58.57 -60.1872 178.7917 -48.8827 -169.1642 70.4831 45.93 -74.3515 165.2958 179.5256 59.2441 -61.1086 -13.0138 100.8573 -132.0742 105.411 -140.7178 -13.6493 -128.4545 -14.5834 112.4851 179.6598 -61.8259 57.4411 77.8249 -163.6608 -44.3937 -51.1496 67.3647 -173.3682 165.197 44.7678 -75.2305 96.0499 -24.3792 -144.3776 -60.3405 179.2303 59.232 -130.0206 49.6867 110.2862 -70.0065 -6.1263 173.581 175.4958 55.9537 -65.2191 -63.768 176.6899 55.5171 60.3868 -59.1553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 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2.167979 5.070040 5.258234 4.776897 1.103279 5.402900 6.410659 7.773378 5.169992 3.342987 2.498978 3.126987 5.306075 6.091021 4.828198 5.161392 6.252344 5.460295 5.727767 4.236491 1.794059 0.000000 2.976501 6.685232 7.698413 3.482999 4.899042 5.399798 4.271423 2.165983 5.304974 5.823640 5.850211 1.104893 6.746996 7.855661 9.113830 6.367117 4.763805 4.072362 2.583514 5.199293 6.406655 5.021151 5.938698 6.848893 5.707607 6.624996 5.158772 1.789139 1.787909 0.000000 7.606468 2.124289 2.448438 6.316842 6.358943 4.812986 4.973831 7.152022 7.058968 7.320969 4.050880 7.050767 2.586246 1.104279 2.189049 4.802734 5.287144 4.373523 7.875758 8.100176 7.214546 6.712570 7.148500 7.483793 8.323436 4.676420 4.358498 6.743244 6.517848 8.100809 0.000000 7.817643 2.057028 3.759574 6.565981 6.820293 5.457772 5.438151 7.048564 7.297447 8.038274 4.439686 6.673335 3.287237 1.101724 2.197867 5.783934 5.980429 4.594690 7.691348 8.274614 7.591363 6.700637 8.005346 8.326323 8.932095 5.100018 4.293610 6.121051 6.246756 7.658098 1.810747 0.000000 9.718535 3.447155 4.147520 8.329209 8.170051 6.725107 7.176926 9.033932 8.497726 9.236828 5.557112 8.919523 4.202422 2.170487 1.105891 6.746986 7.661192 6.576554 9.573893 9.568478 8.471663 7.975103 9.255514 9.234460 10.235367 5.802844 5.728426 8.375057 8.561522 9.959327 2.551716 2.541227 0.000000 8.958212 2.727629 4.023987 7.527960 7.295784 6.043288 6.631969 8.087654 7.349223 8.514101 4.642590 8.046393 3.625711 2.184307 1.103724 6.275291 7.336677 6.066475 8.464698 8.382365 7.321350 6.690790 8.729429 8.517750 9.432380 4.746092 4.613399 7.384519 7.895587 9.074870 3.106888 2.550853 1.790111 0.000000 8.793548 2.797230 2.872189 7.334464 6.900760 5.499595 6.274017 8.197235 7.154138 7.875465 4.310798 8.371684 3.039034 2.180623 1.102850 5.417839 6.796342 5.910258 8.656814 8.250438 6.978551 6.743038 7.980125 7.737232 8.892719 4.338895 4.706040 7.917196 8.115707 9.459504 2.512693 3.109754 1.788429 1.796497 0.000000 1.0117939 0.2917454 0.2566707 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 8515 NPrTT= 42570 LenC2= 7769 LenP2D= 25475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.21D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -693.606738884635 -693.741178726756 -0.134439842121 -693.861055723975 -0.119876997219 -692.999221792813 0.861833931162 -693.891545873286 -0.892324080473 -693.982865642709 -0.091319769423 -693.985068565333 -0.002202922623 -693.985384403236 -0.000315837903 -693.985429750126 -0.000045346890 -693.985436783348 -0.000007033222 -693.985561847038 -0.000125063690 -693.985561912869 -0.000000065832 -693.985562016895 -0.000000104026 -693.985562090680 -0.000000073785 -693.985562113806 -0.000000023126 -693.985562113996 -0.000000000190 -693.985562114026 -0.000000000031 -693.985562114020 0.000000000006 -693.985562114 18 6.914161860405e+02 -3.721686497939e+03 1.285205829587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.71905106e-01 1.16885757e-01 -1.24805016e+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 8 8 8 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 1 1 -0.024158759 0.002435047 0.031286428 -0.008083248 0.004378277 -0.019738694 0.020402310 -0.009608165 0.066584530 0.007939754 -0.006902688 -0.007941336 -0.002171264 -0.000310270 0.000543025 0.001370078 -0.005498872 0.005215401 0.003723653 0.011420839 0.003808892 0.003766755 0.000949318 -0.011505665 0.000187908 -0.003116911 -0.004127783 -0.006618016 -0.000031699 0.005551920 -0.004240316 -0.009908230 -0.006962842 -0.001289286 0.009099087 -0.001809106 -0.019526112 0.002894836 -0.054875785 0.000412109 0.009695674 -0.003339943 0.007612439 -0.006575804 0.003899420 -0.000790380 0.000154167 -0.003931008 -0.001456117 0.001715719 0.002679719 0.003685587 0.002908098 -0.004499214 0.001043317 -0.003707610 -0.002925181 -0.005593882 -0.000934710 -0.000456113 0.003658881 -0.005913589 -0.000058993 0.002129572 0.003299830 -0.004724983 0.001097417 0.002392540 0.003398000 0.004920948 -0.006217911 0.000048422 -0.004845495 -0.001656141 -0.002028416 0.000656008 0.001748272 0.002692309 0.003625062 0.000483121 0.006856502 0.002408836 0.000114617 -0.005878666 0.002690853 -0.000858319 0.002593410 -0.004333727 0.000654109 -0.001455166 0.003034079 0.001107842 0.000190211 0.005994772 0.001630434 0.004000748 0.004635292 0.004191081 0.000206494 -0.001007621 -0.000148358 -0.005491108 -0.000881409 0.000116369 0.002194574 0.066584530 0.010742992 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -693.997538359978 -693.997616235294 -0.000077875317 -693.997614146904 0.000002088391 -693.997794672315 -0.000180525412 -693.997794415839 0.000000256476 -693.997794886118 -0.000000470279 -693.997795031786 -0.000000145668 -693.997795052549 -0.000000020762 -693.997795053337 -0.000000000788 -693.997795053422 -0.000000000085 -693.997795053437 -0.000000000016 -693.997795053 11 6.906123285773e+02 -3.704076684181e+03 1.276913386468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.805568 -18.759606 -18.758446 -10.028093 -9.957221 -9.948736 -9.947919 -9.916201 -9.914014 -9.910123 -9.896596 -9.895953 -9.893690 -9.888185 -9.880615 -1.004690 -0.949351 -0.928231 -0.781653 -0.713422 -0.685028 -0.675408 -0.665772 -0.617581 -0.593690 -0.563503 -0.549888 -0.526215 -0.495064 -0.458808 -0.454356 -0.434052 -0.428878 -0.422260 -0.410171 -0.395740 -0.390547 -0.376498 -0.372256 -0.371025 -0.365505 -0.355063 -0.349091 -0.343895 -0.336633 -0.336214 -0.325147 -0.318401 -0.312721 -0.297222 -0.294474 -0.290635 -0.267888 -0.262687 -0.256144 -0.243658 -0.227379 -0.202293 -0.046671 0.041870 0.045868 0.051814 0.077772 0.083377 0.088624 0.092737 0.101735 0.105427 0.114590 0.117721 0.124126 0.128498 0.134731 0.141905 0.142771 0.148847 0.154029 0.161951 0.163089 0.167312 0.174909 0.176823 0.185272 0.191268 0.192670 0.198621 0.201868 0.208178 0.217274 0.219568 0.233670 0.239283 0.244548 0.251480 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13272 0.85892 0.97571 0.96650 1.02006 1.28485 1.00583 0.31498 0.45678 0.29117 1.13244 0.85924 0.95440 0.89636 1.08480 1.12855 1.19210 0.30174 0.32488 0.39520 1.13253 0.85916 0.97614 0.85283 1.18962 1.13563 1.05249 0.37908 0.40596 0.25952 1.17450 0.81382 0.76038 0.48231 0.75618 0.89420 0.86668 -0.03352 -0.00975 -0.02996 1.17441 0.81385 0.72740 0.52286 0.83585 0.85637 0.86751 0.03261 -0.03083 -0.05415 1.17437 0.81406 0.72382 0.60608 0.84946 0.85288 0.89256 0.01683 0.07569 0.15290 1.17429 0.81412 0.72438 0.66770 0.86002 0.88232 0.92293 0.16744 0.16875 0.21997 1.17443 0.81406 0.75815 0.57229 0.84106 0.92592 0.79120 0.13166 0.07093 0.07197 1.17424 0.81426 0.72401 0.72269 0.92150 0.90435 0.88781 0.22956 0.21850 0.17869 1.17425 0.81425 0.72577 0.70762 0.91712 0.90474 0.88495 0.22182 0.21187 0.18522 1.17423 0.81411 0.72560 0.68384 0.85388 0.92905 0.90985 0.08194 0.20980 0.15764 1.17422 0.81433 0.72791 0.68852 0.92648 0.87156 0.92750 0.22344 0.13736 0.21117 1.17469 0.81385 0.80589 0.26932 0.86169 0.75380 0.80463 0.07460 0.11469 0.07890 1.17445 0.81420 0.75079 0.60508 0.71793 0.88716 0.96795 0.03894 0.14068 0.16467 1.17423 0.81441 0.72787 0.67483 0.88051 0.91049 0.92711 0.14611 0.19542 0.21484 0.51600 0.20982 0.50994 0.25285 0.51295 0.25383 0.51784 0.26314 0.50906 0.26999 0.50965 0.27268 0.51334 0.26886 0.51210 0.25775 0.51016 0.27840 0.50897 0.26027 0.50670 0.25805 0.51032 0.25281 0.50643 0.28081 0.50882 0.25487 0.50774 0.25959 0.51015 0.25503 0.51615 0.26134 0.50708 0.27479 0.50870 0.26480 0.50841 0.24128 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O 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 H H -0.307502 -0.269723 -0.242964 0.325158 0.254125 -0.158649 -0.601928 -0.151663 -0.775625 -0.747616 -0.539930 -0.702494 0.247961 -0.261857 -0.665817 0.274177 0.237208 0.233220 0.219019 0.220949 0.217675 0.217797 0.230148 0.211431 0.230764 0.235253 0.236873 0.212761 0.236312 0.232672 0.234822 0.222510 0.218122 0.226502 0.250309 0.00000 7.40774201e-01 1.82841363e-01 -1.10085267e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8829 0.4647 -2.7981 3.4045 -95.5247 -86.4940 -92.7954 7.1566 0.4106 0.1723 -3.9200 5.1107 -1.1907 7.1566 0.4106 0.1723 98.6761 26.6719 20.0539 3.6173 27.4969 -34.3944 -15.9605 12.3089 4.2079 10.2447 -4120.1697 -1032.9925 -588.7332 -8.2818 72.5121 -154.6522 119.3011 41.2986 128.4798 -831.5504 -819.0176 -278.0442 29.3084 21.3900 -52.4283 0 -693.9977951 9.27E-9 8.408E-6 -2.9144189,3.7996805,-0.8852616,5.3207629,0.3052647,0.1280811 C01 [X(C12H20O3)] 0.7407742 0.1828414 -1.1008527 @ -0.000021390 -0.000005746 0.000022205 0.000009468 0.000005426 0.000001699 -0.000008322 0.000007577 -0.000016709 0.000017123 0.000018975 0.000018297 -0.000016791 -0.000001904 0.000002768 0.000009833 -0.000003479 0.000000999 -0.000002749 -0.000000529 -0.000017227 0.000009789 0.000001046 -0.000047092 0.000002810 -0.000002654 -0.000004285 0.000000983 0.000003631 -0.000009326 -0.000004758 -0.000000227 -0.000001021 -0.000000683 -0.000004199 -0.000001537 0.000007443 -0.000002197 0.000027524 -0.000013878 -0.000012331 -0.000002566 0.000007194 0.000000649 0.000009763 -0.000002741 0.000001869 0.000002598 -0.000001476 -0.000002259 -0.000001780 0.000000260 0.000002319 0.000002351 0.000003207 -0.000006467 0.000006005 0.000001224 -0.000003194 -0.000001071 0.000001749 0.000001730 0.000000883 -0.000000780 -0.000000074 0.000000263 -0.000001263 0.000000179 0.000000844 -0.000004502 0.000003080 0.000000307 -0.000001906 0.000005096 -0.000001996 -0.000000725 -0.000000022 0.000000713 0.000001219 -0.000001706 -0.000000153 0.000003408 0.000002359 -0.000002084 0.000001406 0.000000652 -0.000003358 0.000004238 0.000000094 -0.000002985 -0.000002916 -0.000000976 0.000005999 -0.000000014 -0.000002016 0.000004860 0.000002942 -0.000001771 -0.000001146 0.000000188 -0.000004161 0.000003611 0.000000413 0.000001232 0.000002648 192.12659999999994 AuxInfo=1/0/N:15,12,9,10,14,11,7,8,6,13,5,4,3,2,1/E:(3,4)/CRV:10.3,13.1/rA:35OOO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4s6;s1s4;s5;s5;s6;s8;s2s3s11;s2;s14;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000262810 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:15,12,9,10,14,11,7,8,6,13,5,4,3,2,1/E:(3,4)/CRV:10.3,13.1/rA:35OOO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4s6;s1s4;s5;s5;s6;s8;s2s3s11;s2;s14;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7876.inp" -scrdir="/scratch/" chk=000262810-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 000262810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000056 0.089615 0.029271 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.781068e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1042.5531581142 190 440 190 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:15,12,9,10,14,11,7,8,6,13,5,4,3,2,1/E:(3,4)/CRV:10.3,13.1/rA:35OOO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4s6;s1s4;s5;s5;s6;s8;s2s3s11;s2;s14;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.329454 0.000000 6.410094 2.335307 0.000000 1.499049 4.932462 5.020329 0.000000 2.691408 4.918177 4.564507 1.556419 0.000000 3.572386 3.584976 3.020556 2.168139 1.595440 0.000000 2.687495 3.930803 3.820933 1.538868 2.233601 1.577051 0.000000 1.525545 5.594981 6.181842 1.495796 2.756059 3.503155 2.734838 0.000000 3.608040 5.319701 5.269864 2.637972 1.537006 2.691395 3.539132 3.218000 0.000000 3.059834 6.157955 5.308934 2.553564 1.544956 2.586867 3.126639 3.761322 2.535558 0.000000 4.682825 2.406717 2.471903 3.183989 2.661908 1.542613 2.613684 4.136216 3.027895 3.907374 0.000000 2.579929 5.607254 6.602347 2.643179 4.060115 4.384371 3.285204 1.513596 4.550411 5.134464 4.772398 0.000000 5.766629 1.400104 1.253178 4.314255 3.991423 2.528269 3.268733 5.290313 4.534896 5.049638 1.519947 5.642130 0.000000 7.608904 1.498184 2.769723 6.265051 6.295460 4.850217 5.090276 6.947147 6.782018 7.427360 3.799488 6.806935 2.464264 0.000000 8.788010 2.492416 3.341298 7.366520 7.146646 5.748942 6.294869 8.076133 7.412768 8.252339 4.507293 8.055722 3.225961 1.531155 0.000000 4.275350 3.977553 2.696444 3.038675 2.269827 1.103244 2.267740 4.476563 3.389269 2.645695 2.168112 5.375020 2.693272 5.033771 5.832872 0.000000 2.889933 4.646215 4.148950 2.211194 2.859468 2.253339 1.103136 3.416026 4.333048 3.241663 3.489789 3.906190 3.897739 5.612430 6.863553 2.481841 0.000000 3.312975 3.347597 3.775692 2.261746 3.138235 2.289365 1.104075 2.988587 4.215269 4.203441 2.733787 3.030185 3.070135 4.421824 5.750301 3.016976 1.795235 0.000000 2.189753 6.143585 6.785781 2.225592 2.995958 4.042491 3.622881 1.100420 2.931428 3.974386 4.524322 2.224776 5.837316 7.567338 8.568510 5.027877 4.365296 3.932402 0.000000 3.510886 6.341313 6.346166 2.985105 2.183387 3.621195 4.206660 3.220642 1.106407 2.773052 4.098796 4.644251 5.608649 7.818132 8.482553 4.297924 4.913503 4.917399 2.647062 0.000000 4.585317 5.548790 5.210780 3.576054 2.190592 3.043667 4.232377 4.310291 1.106479 2.794767 3.217453 5.625363 4.629491 6.949037 7.383762 3.456807 4.951779 4.941994 4.026829 1.782621 0.000000 3.962152 4.790881 5.200525 2.875802 2.208937 2.935638 3.669300 3.136782 1.104886 3.515376 2.767896 4.224960 4.263964 6.282484 6.882239 3.815296 4.638724 4.070794 2.793324 1.785429 1.789076 0.000000 3.071910 6.263146 5.232797 2.734725 2.204898 2.738240 2.929084 4.052634 3.507124 1.104953 4.239845 5.257375 5.136348 7.407167 8.341170 2.568499 2.663882 4.028956 4.508438 3.795663 3.810648 4.381048 0.000000 4.155297 6.377685 5.258170 3.511271 2.192089 2.952466 3.889624 4.734902 2.782713 1.106329 4.074344 6.115799 5.150168 7.599144 8.249092 2.719800 4.014390 4.935313 4.849151 3.116349 2.584455 3.811695 1.790425 0.000000 2.908906 7.061867 6.378003 2.891188 2.191426 3.539927 3.842903 3.749515 2.797786 1.104664 4.794147 5.200035 6.035188 8.383684 9.232374 3.732561 3.948663 4.887037 3.768610 2.578219 3.165442 3.812913 1.780535 1.797008 0.000000 5.317424 3.052705 2.845670 3.851111 2.923771 2.177712 3.543627 4.781824 2.849741 4.025217 1.108231 5.588480 2.132191 4.355668 4.720747 2.546930 4.370702 3.808836 4.958736 3.949172 2.672241 2.636922 4.548599 3.924419 4.886131 0.000000 4.526963 2.397444 3.324497 3.084537 2.927588 2.206177 2.780806 3.647897 3.038275 4.390399 1.103265 4.096126 2.149138 3.895344 4.674672 3.099194 3.823040 2.631775 3.965694 3.998901 3.472233 2.424403 4.800114 4.724647 5.112366 1.785715 0.000000 3.510515 5.151825 6.493922 3.208212 4.415878 4.580544 3.692891 2.166097 4.660675 5.697401 4.599566 1.106893 5.410821 6.342743 7.514712 5.636485 4.494237 3.225853 2.589496 4.858858 5.687420 4.081345 5.932562 6.579876 5.851655 5.380438 3.731877 0.000000 2.755336 5.357288 6.247882 2.770645 4.277984 4.289900 2.924931 2.167979 5.070040 5.258234 4.776897 1.103279 5.402900 6.410659 7.773379 5.169992 3.342987 2.498978 3.126987 5.306076 6.091021 4.828198 5.161392 6.252344 5.460295 5.727767 4.236492 1.794059 0.000000 2.976501 6.685232 7.698413 3.482999 4.899043 5.399799 4.271424 2.165984 5.304974 5.823640 5.850211 1.104894 6.746997 7.855661 9.113830 6.367117 4.763805 4.072362 2.583515 5.199294 6.406655 5.021152 5.938698 6.848894 5.707607 6.624996 5.158773 1.789140 1.787909 0.000000 7.606468 2.124288 2.448437 6.316842 6.358943 4.812985 4.973830 7.152022 7.058968 7.320969 4.050880 7.050767 2.586246 1.104278 2.189049 4.802734 5.287144 4.373523 7.875758 8.100176 7.214545 6.712570 7.148500 7.483793 8.323436 4.676420 4.358497 6.743243 6.517848 8.100810 0.000000 7.817642 2.057028 3.759574 6.565980 6.820292 5.457771 5.438151 7.048563 7.297447 8.038274 4.439687 6.673334 3.287237 1.101724 2.197867 5.783934 5.980429 4.594690 7.691348 8.274613 7.591363 6.700636 8.005346 8.326323 8.932095 5.100018 4.293610 6.121050 6.246756 7.658098 1.810747 0.000000 9.718535 3.447155 4.147520 8.329209 8.170052 6.725107 7.176926 9.033933 8.497727 9.236829 5.557112 8.919523 4.202423 2.170488 1.105891 6.746987 7.661193 6.576554 9.573894 9.568478 8.471663 7.975103 9.255514 9.234460 10.235368 5.802845 5.728426 8.375057 8.561523 9.959328 2.551716 2.541228 0.000000 8.958212 2.727628 4.023987 7.527960 7.295784 6.043288 6.631969 8.087654 7.349223 8.514101 4.642591 8.046393 3.625711 2.184308 1.103723 6.275291 7.336677 6.066475 8.464699 8.382365 7.321349 6.690790 8.729429 8.517750 9.432380 4.746093 4.613399 7.384519 7.895588 9.074870 3.106888 2.550853 1.790111 0.000000 8.793548 2.797229 2.872188 7.334464 6.900760 5.499594 6.274016 8.197235 7.154138 7.875464 4.310798 8.371684 3.039034 2.180623 1.102851 5.417839 6.796342 5.910257 8.656814 8.250437 6.978550 6.743037 7.980125 7.737232 8.892719 4.338895 4.706039 7.917196 8.115708 9.459505 2.512692 3.109754 1.788430 1.796498 0.000000 C12H20O3 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 0 192.12659999999994 AuxInfo=1/0/N:15,12,9,10,14,11,7,8,6,13,5,4,3,2,1/E:(3,4)/CRV:10.3,13.1/rA:35OOO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4s6;s1s4;s5;s5;s6;s8;s2s3s11;s2;s14;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0117938 0.2917454 0.2566707 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= 8515 NPrTT= 42570 LenC2= 7769 LenP2D= 25475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.21D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 188 188 188 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -693.629431120947 -693.752430459338 -0.122999338391 -693.812638540465 -0.060208081127 -693.274796175330 0.537842365135 -693.952313863520 -0.677517688190 -693.993703131758 -0.041389268238 -693.997610751237 -0.003907619478 -693.997723178022 -0.000112426785 -693.997739342893 -0.000016164871 -693.997824827105 -0.000085484212 -693.997824391466 0.000000435638 -693.997825112471 -0.000000721004 -693.997825196874 -0.000000084404 -693.997825217376 -0.000000020502 -693.997825218459 -0.000000001082 -693.997825218552 -0.000000000094 -693.997825218547 0.000000000005 -693.997825219 17 6.906121806213e+02 -3.704076587412e+03 1.276913423458e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123642. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.66D-15 1.00D-09 XBig12= 1.36D+02 4.53D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.66D-15 1.00D-09 XBig12= 5.80D+01 2.86D+00. 105 vectors produced by pass 2 Test12= 7.66D-15 1.00D-09 XBig12= 8.54D-02 3.39D-02. 105 vectors produced by pass 3 Test12= 7.66D-15 1.00D-09 XBig12= 2.43D-05 4.32D-04. 50 vectors produced by pass 4 Test12= 7.66D-15 1.00D-09 XBig12= 1.41D-09 4.67D-06. 3 vectors produced by pass 5 Test12= 7.66D-15 1.00D-09 XBig12= 8.87D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 473 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.811 -4.573 135.620 3.688 4.191 115.322 221.011 -1.929 224.460 6.157 23.932 204.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2060.699S Wed Mar 7 04:58:14 2018 -18.80556 -18.75962 -18.75844 -10.02810 -9.95722 -9.94874 -9.94792 -9.91621 -9.91402 -9.91012 -9.89659 -9.89595 -9.89369 -9.88819 -9.88061 -1.00469 -0.94935 -0.92823 -0.78165 -0.71342 -0.68503 -0.67541 -0.66577 -0.61758 -0.59369 -0.56350 -0.54989 -0.52621 -0.49506 -0.45881 -0.45435 -0.43405 -0.42888 -0.42226 -0.41017 -0.39574 -0.39055 -0.37650 -0.37226 -0.37103 -0.36551 -0.35506 -0.34909 -0.34389 -0.33663 -0.33621 -0.32514 -0.31840 -0.31272 -0.29722 -0.29447 -0.29063 -0.26789 -0.26269 -0.25614 -0.24366 -0.22739 -0.20228 -0.04667 0.04187 0.04587 0.05182 0.07779 0.08339 0.08864 0.09274 0.10175 0.10542 0.11460 0.11772 0.12413 0.12850 0.13473 0.14191 0.14277 0.14886 0.15402 0.16195 0.16309 0.16731 0.17492 0.17682 0.18527 0.19128 0.19267 0.19862 0.20187 0.20818 0.21729 0.21958 0.23367 0.23929 0.24456 0.25149 0.25395 0.26084 0.27304 0.27993 0.28617 0.28788 0.29252 0.30582 0.31121 0.32362 0.33152 0.34338 0.34773 0.36151 0.36525 0.37900 0.39518 0.39882 0.40623 0.42134 0.43624 0.44088 0.44411 0.46608 0.47010 0.47900 0.48966 0.50106 0.51057 0.51922 0.53450 0.55452 0.57673 0.61571 0.63189 0.65743 0.68308 0.71424 0.72700 0.75819 0.77003 0.80428 0.81375 0.85304 0.86326 0.86910 0.88442 0.90395 0.91250 0.91483 0.92502 0.94337 0.96431 0.99034 1.00748 1.03766 1.05165 1.05785 1.06937 1.07542 1.08392 1.09157 1.09462 1.11476 1.12413 1.13654 1.15354 1.16803 1.19578 1.20904 1.22390 1.23926 1.26464 1.29643 1.30870 1.34063 1.45710 1.49392 1.67315 1.71904 1.73279 22.38021 22.43314 22.48505 22.55018 22.59679 22.61087 22.61384 22.64068 22.65046 22.68092 22.68780 22.74374 41.50520 41.54861 41.55227 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O 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 H H -0.307551 -0.269738 -0.242964 0.325154 0.253999 -0.158701 -0.601724 -0.151627 -0.775677 -0.747477 -0.540056 -0.702534 0.247972 -0.261702 -0.665844 0.274243 0.237187 0.233138 0.218992 0.220982 0.217685 0.217814 0.230142 0.211401 0.230751 0.235274 0.236900 0.212783 0.236306 0.232680 0.234778 0.222480 0.218120 0.226503 0.250314 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 O O O C C C C C C C C C C C C -0.307551 -0.269738 -0.242964 0.325154 0.253999 0.115542 -0.131400 0.067365 -0.119197 -0.075183 -0.067882 -0.020765 0.247972 0.195555 0.029093 0.00000 -7.92208288e-01 5.50219290e-01 9.29366457e-01 1.55811317e+02 -4.57301374e+00 1.35620125e+02 3.68776565e+00 4.19058589e+00 1.15321804e+02 -5.7982 -2.1432 0.0001 0.0007 0.0009 9.5396 11.9027 33.5960 47.5041 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.2433 33.5842 47.4195 65.2610 95.5230 121.2834 132.7308 162.1622 178.1647 189.5875 199.8641 206.8438 211.4854 249.9524 267.7499 288.7566 314.1802 356.3574 371.9866 387.8284 429.2655 445.4745 482.3893 503.6409 553.6169 591.2142 644.8456 674.8153 740.1098 767.7422 784.1932 812.7560 840.8834 870.5184 885.4606 909.3581 931.3208 944.9426 963.2490 982.7330 995.2543 1012.8061 1030.2970 1062.9935 1075.4861 1095.1547 1106.7317 1111.8259 1134.3229 1155.1862 1155.8778 1164.6162 1184.1118 1215.5927 1228.6690 1245.5776 1266.6464 1277.0170 1289.6448 1310.4102 1344.4124 1358.9310 1379.9540 1390.4508 1391.2468 1395.7457 1433.2258 1443.9933 1455.9927 1456.6925 1461.2759 1463.1325 1466.8763 1469.0415 1477.5180 1480.2909 1484.5404 1489.3454 1638.8042 2972.3160 2977.6517 2982.2632 2992.5533 2992.7377 3016.0457 3028.9659 3042.3219 3061.0485 3067.7813 3069.9999 3071.8629 3072.6342 3076.4757 3081.9959 3087.7663 3089.3023 3092.6565 3099.8518 3118.6332 4.4364 4.1252 2.9707 3.8702 3.3372 3.5277 3.1943 1.4187 1.2294 2.1094 1.3701 2.7778 1.4621 1.4454 1.8419 2.3805 2.5726 2.9569 2.8813 3.0769 2.5975 3.4100 2.8621 3.1165 3.7276 3.5273 3.8835 4.0791 2.8862 2.6294 3.2368 1.3930 2.7971 2.8203 1.7383 3.0847 1.8752 1.5350 1.4416 1.6275 1.4593 2.7268 2.5471 2.0442 2.0444 2.2138 1.9499 1.8743 1.8127 1.8495 1.6719 1.9842 2.2236 1.5620 1.4997 2.2259 2.3849 1.1214 1.5664 1.4336 1.3502 1.3977 1.2191 1.2327 1.2368 1.2141 1.6966 1.1084 1.1322 1.1117 1.0623 1.0429 1.1170 1.1842 1.1797 1.0551 1.0513 1.1156 9.1408 1.0358 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