Gaussian 09 GINC-KIMIK2022 CBGUSER 000146248 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.2341999999998 0 1 AuxInfo=1/0/N:10,8,16,23,6,21,20,22,13,15,19,18,17,14,5,12,11,9,4,24,7,3,1,2/CRV:4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:44OO1C3C3C3CC3CC3CC3C3C3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6;s3;s8;s7;s7;s5;s4;s9s13;s10;s11s14;s9;s12s18;s11;s12;s16;s20s21;s1s2s22;s6;s6;s8;s8;s10;s10;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28220.inp" -scrdir="/scratch/" chk=000146248.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000146248 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 16 16 12 12 12 12 12 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 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 18 18 19 20 20 21 21 22 22 22 23 24 44 24 4 7 9 5 14 6 13 8 25 26 11 12 10 27 28 15 18 16 29 30 17 20 19 21 15 31 17 32 33 22 34 35 36 19 37 38 23 39 23 40 24 41 42 43 1.3589 0.981 1.223 1.4143 1.417 1.4145 1.4026 1.4014 1.4976 1.3938 1.5379 1.0997 1.0954 1.4143 1.4144 1.5339 1.0975 1.0981 1.4026 1.4013 1.5324 1.0968 1.097 1.4014 1.4024 1.4014 1.4025 1.3939 1.0872 1.3962 1.0858 1.088 1.5298 1.0972 1.0971 1.0883 1.3962 1.0882 1.0882 1.3939 1.088 1.3939 1.088 1.5128 1.0958 1.0958 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 24 4 4 7 3 3 5 4 4 6 5 5 5 8 8 25 3 3 11 6 6 6 10 10 27 3 3 15 8 8 8 16 16 29 7 7 17 7 7 19 5 5 15 4 4 17 9 9 13 10 10 10 22 22 34 11 11 14 9 9 19 12 12 18 11 11 23 12 12 23 16 16 16 24 24 41 20 20 21 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 44 7 9 9 5 14 14 6 13 13 8 25 26 25 26 26 11 12 12 10 27 28 27 28 28 15 18 18 16 29 30 29 30 30 17 20 20 19 21 21 15 31 31 17 32 32 13 33 33 22 34 35 34 35 35 14 36 36 19 37 37 18 38 38 23 39 39 23 40 40 24 41 42 41 42 42 21 43 43 2 22 22 111.865 119.9853 120.0309 119.9838 119.3027 119.2298 121.4676 122.0707 120.5805 117.3488 114.3303 108.4529 111.8545 107.8601 110.5356 103.0952 119.9877 119.9827 120.0296 115.189 109.2946 108.7278 108.6669 108.5722 105.9969 119.2999 119.2305 121.4696 113.3623 109.1769 108.7478 109.478 109.0319 106.8346 119.2254 119.3034 121.4712 119.2286 119.2989 121.4726 120.2059 120.9075 118.8862 120.7826 122.674 116.5368 120.58 120.5897 118.8303 112.3465 109.4942 109.4262 109.2233 109.6861 106.4922 120.7893 120.4875 118.7229 120.7866 120.5271 118.6863 120.7879 120.5271 118.6851 120.5847 120.6069 118.8084 120.5839 120.5994 118.8167 113.2651 109.4622 109.5003 107.8569 107.8533 108.7986 120.1995 119.9027 119.8978 123.001 111.4061 125.5828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 44 44 7 7 9 9 4 4 9 9 4 4 7 7 3 3 14 14 3 3 5 5 4 4 4 13 13 13 4 4 6 6 5 5 5 25 25 25 26 26 26 3 3 12 12 3 3 11 11 6 6 6 27 27 27 28 28 28 3 3 18 18 3 3 15 15 8 8 8 29 29 29 30 30 30 7 7 20 20 7 7 17 17 7 7 21 21 7 7 19 19 5 5 31 31 4 4 32 32 10 10 10 34 34 34 35 35 35 9 9 37 37 11 11 39 39 12 12 40 40 16 16 41 41 42 42 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 24 24 4 4 4 4 7 7 7 7 9 9 9 9 5 5 5 5 14 14 14 14 6 6 6 6 6 6 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 15 15 15 15 17 17 17 17 22 22 22 22 22 22 22 22 22 19 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 24 24 2 22 5 14 5 14 11 12 11 12 15 18 15 18 6 13 6 13 17 32 17 32 8 25 26 8 25 26 15 31 15 31 10 27 28 10 27 28 10 27 28 17 20 17 20 19 21 19 21 16 29 30 16 29 30 16 29 30 13 33 13 33 19 37 19 37 22 34 35 22 34 35 22 34 35 14 36 14 36 23 39 23 39 18 38 18 38 23 40 23 40 9 33 9 33 11 36 11 36 24 41 42 24 41 42 24 41 42 12 38 12 38 21 43 21 43 20 43 20 43 1 2 1 2 1 2 -0.4203 -179.3224 -179.9977 -0.0057 0.0089 -179.9991 0.0048 179.9975 179.9981 -0.0091 -0.0011 179.9967 -179.9944 0.0034 179.9994 -0.0122 0.0076 179.996 0.0052 179.0358 179.997 -0.9724 89.9922 -149.6295 -36.6018 -89.9966 30.3818 143.4095 0.0076 -179.7854 179.9965 0.2036 177.559 -59.7977 55.4794 56.8513 179.4945 -65.2284 -55.1666 67.4766 -177.2463 -0.0031 179.9952 -179.9959 0.0024 0.0098 -179.9986 -179.9975 -0.0059 -175.8319 61.8383 -54.3834 61.19 -61.1397 -177.3615 -53.6686 -175.9984 67.7799 -0.0037 179.9498 179.9986 -0.048 0.0016 179.9981 179.9994 -0.0042 176.1566 54.6123 -61.7581 -61.681 176.7747 60.4042 54.8676 -66.6767 176.9529 0.0026 -179.7936 -179.9957 0.2082 0.0012 179.9979 179.9995 -0.0038 -0.0048 179.9939 -179.9963 0.0025 0.0057 -179.9964 179.9971 -0.005 0.0005 -179.9538 179.7976 -0.1567 -0.0036 179.796 -179.0915 0.7081 179.7876 -59.8186 59.3713 -58.5136 61.8802 -178.9298 57.85 178.2438 -62.5662 -0.0009 -179.9996 -179.9974 0.0039 -0.0014 179.9977 -179.9982 0.001 -0.0021 179.9987 180.0 0.0008 178.8566 -0.0112 57.5551 -121.3127 -59.7962 121.336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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= 17020 NPrTT= 87300 LenC2= 13510 LenP2D= 42615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.70D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00303 0.00338 0.00352 0.00555 0.00599 0.01589 0.01855 0.01904 0.01928 0.01979 0.01999 0.02002 0.02017 0.02042 0.02053 0.02089 0.02094 0.02098 0.02102 0.02106 0.02111 0.02114 0.02116 0.02118 0.02142 0.02160 0.02170 0.02175 0.02231 0.03468 0.03483 0.03544 0.03655 0.04075 0.04558 0.04738 0.04796 0.04822 0.05116 0.05411 0.08233 0.08277 0.08350 0.09376 0.09616 0.12140 0.12161 0.12221 0.12763 0.13291 0.13930 0.15976 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16015 0.16063 0.21659 0.21794 0.21876 0.21918 0.22045 0.22152 0.22389 0.22551 0.22721 0.23521 0.24318 0.24418 0.24666 0.24672 0.24958 0.24974 0.25012 0.25801 0.28451 0.29081 0.29242 0.29482 0.30829 0.32864 0.33634 0.33858 0.33917 0.33970 0.34005 0.34009 0.34041 0.34085 0.34091 0.34177 0.34400 0.35017 0.35025 0.35034 0.35045 0.35049 0.35102 0.35174 0.35275 0.35484 0.36947 0.39097 0.41058 0.41199 0.41593 0.43120 0.43320 0.44135 0.44639 0.44683 0.45193 0.45248 0.45494 0.45569 0.45838 0.46335 0.46458 0.49943 0.50587 0.51317 0.92593 RFO step: Lambda=-1.46100770D-07. 1 2 3 0.00160224 0.00000102 0.00000000 0.00000063 0.00000054 0.00000054 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 R42 R43 R44 R45 R46 R47 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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.65845 1.88204 2.36215 2.73306 2.72021 2.72705 2.70868 2.74075 2.87582 2.67774 2.93977 2.09218 2.09343 2.72587 2.72934 2.91879 2.09374 2.09419 2.68184 2.73477 2.91812 2.09906 2.09862 2.73220 2.68607 2.73543 2.68606 2.66064 2.07273 2.61382 2.06821 2.07185 2.91090 2.09146 2.09129 2.07224 2.61248 2.07201 2.07187 2.66594 2.07173 2.66688 2.07181 2.86454 2.09376 2.09407 2.07011 1.90273 2.10210 2.09706 2.08403 2.08921 2.05696 2.13701 2.13146 2.07217 2.07923 1.97573 1.90343 1.93669 1.89108 1.89883 1.85358 2.09799 2.09966 2.08554 1.96368 1.91167 1.90149 1.91523 1.91488 1.85359 2.07369 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0.00011 -0.00002 0.00013 0.00000 -0.00035 0.00010 -0.00022 0.00023 -0.00050 -0.00004 2.65853 1.88203 2.36203 2.73306 2.72027 2.72717 2.70883 2.74058 2.87583 2.67769 2.93963 2.09222 2.09362 2.72596 2.72941 2.91880 2.09372 2.09424 2.68184 2.73470 2.91817 2.09907 2.09864 2.73210 2.68617 2.73536 2.68613 2.66080 2.07271 2.61395 2.06823 2.07186 2.91099 2.09146 2.09132 2.07224 2.61258 2.07202 2.07188 2.66596 2.07174 2.66693 2.07182 2.86471 2.09372 2.09404 2.07012 1.90293 2.10208 2.09707 2.08403 2.08924 2.05704 2.13690 2.13116 2.07214 2.07958 1.97611 1.90339 1.93642 1.89092 1.89910 1.85336 2.09792 2.09963 2.08564 1.96374 1.91191 1.90160 1.91502 1.91483 1.85344 2.07364 2.08141 2.12814 1.96809 1.90700 1.90627 1.91192 1.91271 1.85436 2.06697 2.08494 2.13128 2.07482 2.08124 2.12713 2.13000 2.07021 2.08298 2.12430 2.07627 2.08260 2.10427 2.08238 2.09652 1.95501 1.91817 1.91838 1.90970 1.91020 1.84938 2.11805 2.06556 2.09957 2.11547 2.06446 2.10326 2.11102 2.06740 2.10476 2.10498 2.08086 2.09734 2.10781 2.07941 2.09597 1.97750 1.93946 1.93896 1.88107 1.87982 1.84051 2.10177 2.09096 2.09045 2.12385 1.93548 2.22385 -0.00073 3.14037 3.14126 -0.00268 -0.00039 3.13887 0.00051 -3.14135 -3.14103 0.00029 -0.00212 -3.14150 3.13942 0.00004 -3.11030 0.00420 0.03375 -3.13494 0.00139 -3.13361 3.14058 0.00558 1.39254 -2.78408 -0.74864 -1.72184 0.38471 2.42015 -0.00569 3.13508 3.10962 -0.03279 3.13181 -1.01633 1.00431 1.01820 -3.12993 -1.10930 -0.98962 1.14543 -3.11712 0.00292 -3.14142 -3.13840 0.00045 -0.00019 3.14118 3.14113 -0.00069 3.13931 1.00877 -1.01286 1.00601 -1.12453 3.13703 -1.02390 3.12875 1.10712 0.00077 -3.13682 3.14009 0.00250 -0.00049 3.14146 -3.13980 0.00215 3.13643 1.00968 -1.01921 -1.01899 3.13744 1.10855 1.00904 -1.11772 3.13658 -0.00427 3.13584 3.14015 -0.00293 -0.00012 3.14158 3.13862 -0.00287 -0.00025 3.14153 3.14157 0.00017 0.00061 -3.14090 -3.14121 0.00047 0.00322 3.14077 -3.13755 0.00000 0.00212 -3.13796 3.13709 -0.00299 3.14098 -1.02130 1.02208 -1.01061 1.11029 -3.12951 1.00876 3.12966 -1.11014 0.00059 -3.14119 -3.14136 0.00004 0.00004 3.14154 3.14152 -0.00016 -0.00029 3.14139 3.14122 -0.00029 3.13128 -0.01084 0.97794 -2.16418 -1.00011 2.14096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000015 0.005676 0.001602 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.006346e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 18 18 19 20 20 21 21 22 22 22 23 24 44 24 4 7 9 5 14 6 13 8 25 26 11 12 10 27 28 15 18 16 29 30 17 20 19 21 15 31 17 32 33 22 34 35 36 19 37 38 23 39 23 40 24 41 42 43 1.4068 0.9959 1.25 1.4463 1.4395 1.4431 1.4334 1.4503 1.5218 1.417 1.5557 1.1071 1.1078 1.4425 1.4443 1.5446 1.108 1.1082 1.4192 1.4472 1.5442 1.1108 1.1105 1.4458 1.4214 1.4475 1.4214 1.4079 1.0968 1.3832 1.0944 1.0964 1.5404 1.1068 1.1067 1.0966 1.3825 1.0965 1.0964 1.4108 1.0963 1.4113 1.0964 1.5158 1.108 1.1081 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 24 4 4 7 3 3 5 4 4 6 5 5 5 8 8 25 3 3 11 6 6 6 10 10 27 3 3 15 8 8 8 16 16 29 7 7 17 7 7 19 5 5 15 4 4 17 9 9 13 10 10 10 22 22 34 11 11 14 9 9 19 12 12 18 11 11 23 12 12 23 16 16 16 24 24 41 20 20 21 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 44 7 9 9 5 14 14 6 13 13 8 25 26 25 26 26 11 12 12 10 27 28 27 28 28 15 18 18 16 29 30 29 30 30 17 20 20 19 21 21 15 31 31 17 32 32 13 33 33 22 34 35 34 35 35 14 36 36 19 37 37 18 38 38 23 39 39 23 40 40 24 41 42 41 42 42 21 43 43 2 22 22 109.0185 120.4412 120.1526 119.4062 119.7029 117.8551 122.4419 122.1235 118.7268 119.131 113.2009 109.0587 110.9639 108.3507 108.7951 106.2025 120.2058 120.3016 119.4926 112.5106 109.5307 108.9474 109.7343 109.7148 106.2028 118.8139 119.2566 121.9294 112.7679 109.2649 109.2156 109.5473 109.5879 106.2462 118.4268 119.4626 122.1104 118.8775 119.25 121.8725 122.0398 118.6068 119.3534 121.7161 118.9483 119.3346 120.5634 119.3102 120.1261 112.0147 109.9024 109.9191 109.4146 109.4475 105.9595 121.3547 118.3376 120.3077 121.2071 118.2724 120.5206 120.9511 118.4422 120.6066 120.6065 119.2218 120.1717 120.7683 119.1388 120.093 113.3065 111.128 111.0971 107.7743 107.7087 105.4398 120.42 119.8049 119.7751 121.6811 110.9057 127.4131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 44 44 7 7 9 9 4 4 9 9 4 4 7 7 3 3 14 14 3 3 5 5 4 4 4 13 13 13 4 4 6 6 5 5 5 25 25 25 26 26 26 3 3 12 12 3 3 11 11 6 6 6 27 27 27 28 28 28 3 3 18 18 3 3 15 15 8 8 8 29 29 29 30 30 30 7 7 20 20 7 7 17 17 7 7 21 21 7 7 19 19 5 5 31 31 4 4 32 32 10 10 10 34 34 34 35 35 35 9 9 37 37 11 11 39 39 12 12 40 40 16 16 41 41 42 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 24 24 4 4 4 4 7 7 7 7 9 9 9 9 5 5 5 5 14 14 14 14 6 6 6 6 6 6 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 19 19 19 19 21 21 21 21 15 15 15 15 17 17 17 17 22 22 22 22 22 22 22 22 22 19 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 24 2 22 5 14 5 14 11 12 11 12 15 18 15 18 6 13 6 13 17 32 17 32 8 25 26 8 25 26 15 31 15 31 10 27 28 10 27 28 10 27 28 17 20 17 20 19 21 19 21 16 29 30 16 29 30 16 29 30 13 33 13 33 19 37 19 37 22 34 35 22 34 35 22 34 35 14 36 14 36 23 39 23 39 18 38 18 38 23 40 23 40 9 33 9 33 11 36 11 36 24 41 42 24 41 42 24 41 42 12 38 12 38 21 43 21 43 20 43 20 43 1 2 1 2 1 -0.0283 179.9191 179.9869 -0.1076 -0.0078 179.8977 0.0091 -180.0042 -179.9962 -0.0095 -0.1099 -179.9807 179.8954 0.0246 -178.2148 0.2 1.8842 -179.701 0.0386 -179.5925 179.9413 0.3102 79.8764 -159.4281 -42.7802 -98.5322 22.1633 138.8112 -0.2836 179.6404 178.1795 -1.8965 179.3942 -58.2734 57.4999 58.2981 -179.3695 -63.5962 -56.7532 65.5792 -178.6475 0.156 -179.9976 -179.8308 0.0156 -0.0019 179.9856 179.9849 -0.0276 179.8653 57.7873 -58.0402 57.6479 -64.4301 179.7424 -58.6767 179.2453 63.4178 0.0332 -179.7458 179.9004 0.1213 -0.0293 179.9897 -179.896 0.1231 179.7045 57.8543 -58.3916 -58.3768 179.773 63.5271 57.8199 -64.0303 179.7238 -0.2281 179.6994 179.9298 -0.1427 -0.0069 179.9991 179.8337 -0.1604 -0.0024 179.9998 180.0104 0.0126 0.0312 -179.9625 -179.9817 0.0246 0.1675 179.9448 -179.7559 0.0213 0.1316 -179.7945 179.7613 -0.1648 179.8993 -58.5791 58.4861 -57.9715 63.5501 -179.3846 57.7258 179.2474 -63.6873 0.0182 -179.984 -180.0013 -0.0035 0.0103 179.9977 180.0042 -0.0083 -0.0227 179.9898 179.971 -0.0165 179.4292 -0.6271 56.0447 -124.0116 -57.2735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:10,8,16,23,6,21,20,22,13,15,19,18,17,14,5,12,11,9,4,24,7,3,1,2/CRV:4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:44OO1C3C3C3CC3CC3CC3C3C3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6;s3;s8;s7;s7;s5;s4;s9s13;s10;s11s14;s9;s12s18;s11;s12;s16;s20s21;s1s2s22;s6;s6;s8;s8;s10;s10;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269988 0.000000 10.847253 9.608460 0.000000 9.591673 8.497934 1.414317 0.000000 8.786195 7.798575 2.430938 1.402629 0.000000 7.505489 6.772743 3.822799 2.537838 1.497550 0.000000 11.782467 10.487737 1.417036 2.451842 3.727676 4.989599 0.000000 6.256477 5.300886 4.648659 3.412721 2.550570 1.537874 5.732670 0.000000 11.323283 10.040209 1.414470 2.450183 2.808693 4.305080 2.451956 5.133321 0.000000 4.917722 4.377965 6.107863 4.797993 3.931442 2.593403 7.144944 1.533870 6.624521 0.000000 11.587904 10.368969 2.451885 2.830783 4.233346 5.194378 1.414332 5.841919 3.743915 7.104778 0.000000 13.057405 11.666470 2.451910 3.743837 4.882843 6.250927 1.414432 6.987989 2.830771 8.446356 2.450147 0.000000 9.360460 8.318090 2.804116 2.428826 1.393790 2.470449 4.221153 3.343212 2.428873 4.684459 5.078025 5.078010 0.000000 9.370198 8.366252 2.428978 1.401406 2.446121 2.930260 2.806848 3.605705 3.723862 4.754941 2.432381 4.221279 3.717714 0.000000 10.626322 9.434890 2.430971 2.808674 2.416734 3.764416 3.727686 4.583530 1.402553 6.002902 4.882851 4.233257 1.393926 4.209982 0.000000 3.736204 2.858349 7.120546 5.897827 5.110226 3.954595 8.098034 2.562275 7.601556 1.532421 8.031355 9.354234 5.753288 5.822083 6.985641 0.000000 10.423728 9.349082 2.806811 2.432316 3.721857 4.326401 2.428920 4.908100 4.221280 6.012663 1.401387 3.723772 4.861070 1.396224 5.058882 6.968107 0.000000 12.633522 11.255221 2.429026 3.723736 4.209893 5.706374 2.806932 6.492651 1.401297 7.998419 4.221263 2.432355 3.717694 4.857960 2.445985 8.916068 5.054591 0.000000 13.433524 12.003820 2.806874 4.221190 5.058842 6.534056 2.429049 7.296776 2.432259 8.804392 3.723782 1.401389 4.861059 5.054617 3.721738 9.703315 4.857923 1.396211 0.000000 12.703036 11.449630 3.727510 4.233130 5.635626 6.567736 2.430774 7.159667 4.882725 8.373629 1.402413 2.808571 6.444643 3.721720 6.131905 9.234572 2.445960 5.058784 4.209861 0.000000 14.038839 12.621192 3.727567 4.882696 6.131955 7.420451 2.430859 8.109523 4.233181 9.523456 2.808555 1.402477 6.444682 5.058810 5.635601 10.390500 4.209843 3.721769 2.446034 2.416661 0.000000 2.373978 2.436675 8.537217 7.258529 6.433310 5.133488 9.510862 3.920665 9.030822 2.543875 9.369696 10.800942 7.067270 7.090763 8.358378 1.529815 8.221542 10.369059 11.172838 10.548670 11.821574 0.000000 13.876026 12.521876 4.221084 5.077926 6.444756 7.555087 2.804047 8.183466 5.077967 9.491300 2.428751 2.428795 7.025200 4.861059 6.444718 10.336962 3.717660 4.861078 3.717714 1.393862 1.393860 11.707564 0.000000 1.358924 1.223014 9.631894 8.420169 7.647411 6.454245 10.558898 5.102283 10.098479 3.901770 10.406291 11.805540 8.220117 8.245313 9.441283 2.541071 9.296657 11.384477 12.167549 11.529186 12.789749 1.512778 12.663579 0.000000 7.522624 7.001057 4.514874 3.369039 2.120031 1.099698 5.774530 2.147499 4.742575 2.797129 6.102676 6.955831 2.563706 3.914026 3.935037 4.200332 5.300033 6.116324 7.083779 7.486027 8.187194 5.197614 8.416001 6.572211 0.000000 7.644297 7.113419 4.118947 2.743902 2.159603 1.095410 5.091937 2.178729 4.844248 2.825367 5.043064 6.431914 3.326821 2.667839 4.514904 4.277600 3.993489 6.222256 6.895416 6.348681 7.485030 5.292379 7.449734 6.683028 1.719046 0.000000 6.479291 5.301194 4.421005 3.221638 2.801890 2.164443 5.307167 1.097455 5.110356 2.152844 5.253669 6.583129 3.784441 3.145401 4.834457 2.804353 4.288105 6.410458 7.041906 6.491196 7.593248 4.235797 7.553948 5.258586 3.056862 2.555634 0.000000 6.374615 5.209171 4.791267 3.770504 2.760850 2.157605 5.970861 1.098089 5.003485 2.152086 6.291083 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1.106666 6.224712 8.972397 9.539604 8.453859 9.856909 2.175456 9.625112 2.787218 4.776278 4.436942 2.586906 3.145581 2.542555 3.100771 6.287782 4.567755 8.148162 1.767243 0.000000 10.059329 9.005780 3.951601 3.469744 4.680772 5.042757 3.468119 5.297831 5.394661 6.195268 2.190437 4.679315 5.909056 2.155581 6.210408 6.901514 1.096584 6.225208 5.942548 2.732338 4.924207 8.030635 4.137068 8.959598 6.092935 4.581416 4.479114 6.024039 5.806930 7.071118 6.835450 2.472753 7.288585 7.474450 6.302995 0.000000 13.387435 12.010175 3.476734 4.691203 4.952339 6.442253 3.953449 7.201184 2.190832 8.696240 5.395848 3.461365 4.129742 5.944438 2.727565 9.624134 6.224708 1.096463 2.157094 6.210389 4.661525 11.080533 5.907218 12.101418 6.721809 7.049187 7.196749 6.890024 9.135047 8.896303 4.823580 6.873830 2.496807 9.406598 9.636986 7.299856 0.000000 14.565683 13.063694 3.966052 5.412303 6.242649 7.749543 3.475840 8.426381 3.463728 9.950693 4.682469 2.192978 5.902361 6.228851 4.661059 10.798663 5.941401 2.157941 1.096389 4.927490 2.731088 12.289973 4.136876 13.243148 8.296386 8.131700 8.116920 8.297712 10.227882 10.372926 6.821182 7.306061 4.823121 10.708567 10.574918 6.860436 2.497518 0.000000 12.370356 11.106489 4.672669 4.955067 6.371214 7.133476 3.464711 7.452506 5.937241 8.530644 2.178028 3.949021 7.304477 4.115779 7.135005 9.167600 2.738280 6.208680 5.396400 1.096314 3.442219 10.384066 2.178709 11.213393 8.152720 6.822243 6.608810 7.986768 8.250092 9.392943 8.359935 4.808193 8.090540 9.608214 8.505786 2.502787 7.288575 6.007237 0.000000 14.940947 13.417211 4.674173 5.951118 7.163376 8.527943 3.463982 9.091527 4.934143 10.539898 3.945369 2.177152 7.294424 6.206373 6.336370 11.298709 5.390904 4.109450 2.733121 3.441642 1.096355 12.750147 2.178349 13.634801 9.297265 8.662570 8.522763 9.183248 10.624408 11.162568 8.345870 7.279979 6.814943 11.379280 10.860884 6.004246 4.821686 2.497249 4.346501 0.000000 2.615797 3.178258 8.889829 7.563189 6.665695 5.278008 9.913523 4.255195 9.378486 2.813939 9.794751 11.239850 7.318434 7.440135 8.651215 2.197893 8.594210 10.775806 11.601435 11.011367 12.291931 1.107969 12.187908 2.133260 5.141056 5.430891 4.794847 4.455724 3.137763 2.584509 6.932458 6.578690 9.262776 2.553789 3.105097 8.742334 11.264090 12.658718 11.121541 13.291894 0.000000 2.624309 3.171125 8.674367 7.287621 6.671420 5.278064 9.504887 4.257299 9.415707 2.812803 9.137236 10.895820 7.614473 6.831425 8.922170 2.197628 7.821985 10.818822 11.468648 10.234244 11.803725 1.108136 11.505846 2.132524 5.437656 5.136704 4.462414 4.798507 2.587346 3.129673 7.460674 5.855116 9.694295 3.104757 2.554777 7.766272 11.456190 12.545659 10.186031 12.851508 1.763319 0.000000 14.489393 13.047610 5.384390 6.241766 7.648737 8.741432 3.944920 9.165385 6.222474 10.438488 3.450028 3.451596 8.215440 5.899232 7.615053 11.098868 4.679948 5.896126 4.679133 2.174059 2.174186 12.436680 1.095453 13.252777 9.674816 8.622225 8.398820 9.490978 10.314609 11.223755 9.312242 6.816564 8.353180 11.372409 10.486916 4.837097 6.827757 4.833732 2.506247 2.504968 13.122482 12.364389 0.000000 0.995933 2.390953 11.552922 10.283546 9.648752 8.383230 12.356671 7.083331 12.180641 5.811615 12.017716 13.661480 10.401463 9.902273 11.628804 4.515805 10.795170 13.504515 14.170446 13.030519 14.533994 3.274371 14.243234 1.970811 8.477000 8.475645 7.206574 7.208948 5.980667 5.975079 10.139058 9.028099 12.276858 4.687314 4.690329 10.706681 14.057995 15.195532 12.950746 15.533659 3.532630 3.537777 15.049731 0.000000 0.5042284 0.0823608 0.0748322 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= 262 262 262 262 262 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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= 17020 NPrTT= 87300 LenC2= 13514 LenP2D= 42464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.81D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 261 261 261 261 261 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -999.080471846324 -999.229559238425 -0.149087392101 -999.365819768367 -0.136260529942 -998.419552815896 0.946266952471 -999.415569426215 -0.996016610320 -999.507721625987 -0.092152199772 -999.509767447169 -0.002045821182 -999.510896114884 -0.001128667715 -999.510918559491 -0.000022444607 -999.510920853633 -0.000002294142 -999.511086592664 -0.000165739031 -999.511086218204 0.000000374460 -999.511086901606 -0.000000683402 -999.511087187343 -0.000000285737 -999.511087258433 -0.000000071090 -999.511087261087 -0.000000002653 -999.511087261418 -0.000000000332 -999.511087261463 -0.000000000045 -999.511087261460 0.000000000003 -999.511087261 19 9.960063462439e+02 -5.946933259169e+03 2.141194831570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.68835149e-01 -5.76239404e-02 5.86090699e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 6 6 6 6 6 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 1 1 1 -0.021534890 0.001337549 0.023198515 0.005630293 0.004731073 -0.044285880 0.005817012 0.006835714 -0.000824931 -0.006008986 -0.012263893 -0.000456111 -0.019532050 -0.004186671 0.007176969 -0.011761275 -0.003171112 0.011120819 -0.006502243 -0.006711874 0.001143200 -0.001192455 0.003715865 -0.005303763 -0.011280884 -0.007896445 0.002631111 0.001688714 -0.001664147 0.001790809 0.012797832 0.008740507 -0.002825360 0.008877962 0.012025510 -0.000863145 0.005367946 -0.008765274 -0.004590802 0.009633922 0.044152445 0.003781077 -0.005453330 -0.011736877 -0.001134396 0.002077084 0.000094694 -0.002250614 -0.036294348 -0.004494135 0.012428173 0.038187255 0.003598705 -0.013228153 -0.006133559 -0.040040798 -0.005720261 0.004678588 0.012507597 0.000760942 0.012102044 0.003934664 -0.003658186 0.003467193 0.001220734 -0.003707776 0.006149991 0.005924600 -0.001069827 0.020256744 -0.008025004 0.024100184 -0.002680188 -0.006350586 0.000906907 0.000469789 0.008575949 0.002543517 0.003204894 0.005619170 -0.004514565 0.000748192 -0.005115767 -0.004910881 -0.000219507 0.005942354 0.006455186 -0.002639862 -0.006518328 0.005967214 -0.005675513 -0.002243748 0.002261105 -0.006122975 -0.003158575 0.002009562 0.003911814 -0.004771109 -0.002256272 0.000291593 -0.003891515 -0.004945838 0.001041071 0.004475100 -0.004432080 0.001395724 0.005606719 0.000653578 -0.001327005 -0.005666979 -0.000668110 0.005495013 0.000946610 -0.001852917 -0.003588385 0.004619188 0.002254085 0.004128493 -0.004167008 -0.002360978 -0.003891239 -0.003091562 0.006904460 -0.002786670 0.002733576 0.007850047 0.004472550 0.004326995 -0.000785047 -0.007266348 0.002266088 -0.009291566 0.044285880 0.010531184 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -999.531184318764 -999.531205846029 -0.000021527265 -999.531205066985 0.000000779043 -999.531206023369 -0.000000956384 -999.531206045227 -0.000000021858 -999.531206052289 -0.000000007062 -999.531206053102 -0.000000000814 -999.531206053189 -0.000000000086 -999.531206053168 0.000000000021 -999.531206053 9 9.944165100645e+02 -5.902290499545e+03 2.119809807167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 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 V V V V V V V V V V V V V V V -18.811243 -18.769640 -10.040229 -9.920217 -9.916658 -9.916471 -9.916308 -9.916014 -9.915724 -9.915237 -9.915052 -9.907557 -9.907296 -9.906935 -9.906875 -9.906271 -9.905818 -9.905781 -9.905506 -9.904084 -9.901287 -9.900271 -9.898726 -9.896434 -1.017338 -0.937587 -0.811237 -0.775147 -0.755138 -0.741810 -0.727621 -0.709779 -0.690283 -0.677001 -0.663946 -0.653074 -0.627845 -0.585803 -0.568212 -0.565042 -0.556769 -0.544639 -0.525804 -0.521266 -0.489347 -0.467283 -0.459711 -0.455392 -0.445819 -0.441482 -0.437645 -0.416356 -0.412652 -0.411121 -0.392140 -0.391210 -0.386174 -0.378424 -0.371175 -0.366442 -0.364058 -0.356252 -0.352194 -0.349874 -0.340651 -0.336214 -0.330779 -0.326393 -0.320561 -0.316519 -0.306508 -0.298757 -0.297043 -0.295839 -0.286594 -0.283256 -0.277322 -0.274752 -0.261811 -0.242948 -0.235256 -0.228725 -0.210012 -0.177632 -0.083895 -0.053725 -0.052828 -0.039099 -0.016717 0.012953 0.036868 0.057349 0.072328 0.079156 0.091122 0.098799 0.105286 0.106675 0.108345 0.118428 0.121967 0.123259 0.130018 0.135956 0.137801 0.138982 0.150312 0.155320 0.158943 0.162593 0.167992 0.171210 0.173632 0.177152 0.178977 0.182746 0.188789 0.196676 0.204262 0.211862 0.217132 0.223942 0.225821 0.229269 0.234353 0.239524 0.244918 0.254134 0.258301 0.258445 0.262567 0.267855 0.274095 0.281503 0.281989 0.284872 0.295283 0.304553 0.308812 0.316230 0.319389 0.323287 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13238 0.85936 0.95493 0.89072 1.01203 1.24356 1.18563 0.23726 0.49083 0.41124 1.13255 0.85916 0.97827 0.85304 1.28255 1.03539 1.05576 0.44822 0.37247 0.21216 1.17430 0.81363 0.74604 0.50163 0.90229 0.91755 0.79637 -0.00548 -0.03735 0.18508 1.17433 0.81373 0.74857 0.49470 0.89910 0.91477 0.79786 -0.22151 -0.05831 0.14966 1.17439 0.81382 0.75247 0.42489 0.88587 0.91538 0.77486 -0.15712 -0.14114 0.15457 1.17425 0.81413 0.71808 0.70757 0.86319 0.92833 0.88534 0.09345 0.26071 0.15895 1.17430 0.81364 0.74575 0.52131 0.90167 0.91761 0.79777 -0.00889 -0.01615 0.18421 1.17431 0.81418 0.72417 0.62989 0.85490 0.91765 0.87688 0.06768 0.21208 0.12697 1.17433 0.81380 0.75348 0.45405 0.90427 0.91689 0.79350 -0.06988 -0.36159 0.14942 1.17430 0.81422 0.72273 0.62329 0.86586 0.90921 0.87915 0.05792 0.17257 0.13144 1.17434 0.81380 0.75463 0.44317 0.90456 0.91742 0.79009 -0.06786 -0.36706 0.14948 1.17434 0.81380 0.75482 0.43718 0.89959 0.92146 0.78895 -0.29258 -0.09870 0.12555 1.17438 0.81398 0.74965 0.57082 0.90915 0.92338 0.78523 0.19713 0.11195 0.24216 1.17436 0.81394 0.74842 0.57135 0.92318 0.91170 0.78416 0.19723 0.08114 0.24430 1.17436 0.81396 0.74915 0.57155 0.90276 0.93126 0.78207 0.17383 0.15845 0.24452 1.17428 0.81425 0.72297 0.62219 0.84464 0.92643 0.89079 0.05681 0.21189 0.11648 1.17437 0.81394 0.74861 0.57441 0.89417 0.94139 0.77992 0.13397 0.22727 0.23308 1.17437 0.81396 0.74969 0.56629 0.89404 0.94195 0.77903 0.12496 0.20840 0.23145 1.17437 0.81397 0.74900 0.57680 0.92098 0.91038 0.78458 0.21011 0.10781 0.24215 1.17437 0.81399 0.75033 0.56488 0.89986 0.93060 0.78415 0.13925 0.17252 0.24318 1.17437 0.81400 0.75034 0.56761 0.91194 0.91652 0.78505 0.17803 0.12248 0.24742 1.17424 0.81419 0.72698 0.63532 0.87543 0.92486 0.88845 0.08669 0.21287 0.14794 1.17440 0.81413 0.75290 0.53560 0.90698 0.92670 0.77633 0.08113 0.06317 0.21244 1.17473 0.81392 0.81081 0.24858 0.81187 0.72188 0.87416 0.08948 0.18400 0.09906 0.51470 0.26277 0.51385 0.27423 0.51432 0.26124 0.51330 0.26936 0.51365 0.29668 0.51359 0.29455 0.51698 0.24816 0.51824 0.24421 0.51600 0.24545 0.51207 0.26747 0.51201 0.26732 0.51593 0.24991 0.51591 0.24613 0.51567 0.24773 0.51614 0.24159 0.51599 0.24343 0.50593 0.24172 0.50589 0.24184 0.51633 0.25744 0.47340 0.15078 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 41 42 43 44 O O C C C C C 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 H H H -0.417946 -0.229568 0.005950 0.287099 0.402007 -0.603999 -0.031215 -0.398711 0.471733 -0.350684 0.487433 0.475586 -0.477810 -0.449769 -0.501921 -0.380734 -0.521130 -0.484145 -0.490139 -0.473138 -0.467751 -0.486959 -0.243765 0.171506 0.222534 0.211928 0.224440 0.217332 0.189665 0.191860 0.234859 0.237541 0.238546 0.220460 0.220676 0.234159 0.237959 0.236595 0.242271 0.240587 0.252349 0.252269 0.226225 0.375816 0.00000 -2.55283851e-01 -1.38130156e-01 5.87333363e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6489 -0.3511 1.4929 1.6652 -123.5367 -125.9795 -150.5830 1.7794 -13.5715 3.9810 9.8297 7.3869 -17.2166 1.7794 -13.5715 3.9810 -2.8751 -6.2423 8.5118 33.9866 19.3518 -28.9965 34.8869 -7.9906 -1.0516 1.2670 -12767.1332 -2099.5658 -739.0081 -137.8601 89.0880 171.6312 104.3885 3.6847 95.2942 -2647.8234 -2905.0868 -539.3862 20.6175 -8.1874 79.8484 0 -999.5312061 8.604E-9 3.097E-5 7.3081293,5.4919935,-12.8001228,1.3229202,-10.0901071,2.9597515 C01 [X(C22H20O2)] -0.2552839 -0.1381302 0.5873334 @ 0.000007215 -0.000017048 -0.000000108 -0.000005398 -0.000027684 0.000028067 -0.000015335 0.000028973 0.000009245 0.000004783 0.000108902 -0.000038725 -0.000058253 -0.000103434 0.000002147 -0.000034130 0.000050547 -0.000093001 0.000005983 -0.000007247 -0.000002892 0.000034673 -0.000017665 0.000057854 0.000036317 -0.000070070 -0.000003068 0.000004902 -0.000005325 -0.000000109 -0.000071609 0.000020316 0.000040532 0.000029672 -0.000060448 -0.000012710 -0.000011802 0.000036566 0.000075896 -0.000019671 -0.000088766 0.000020430 0.000031437 -0.000003841 -0.000031207 0.000005356 -0.000010144 -0.000030228 0.000056826 0.000019048 -0.000033163 -0.000041236 -0.000023146 0.000013288 0.000011941 0.000045423 -0.000004397 0.000029251 0.000022640 -0.000010191 0.000017162 0.000007562 -0.000004988 -0.000013673 -0.000035180 0.000076618 -0.000006493 0.000003092 -0.000006012 0.000001492 0.000088119 -0.000079766 -0.000006842 -0.000003055 0.000000637 0.000022885 0.000017607 0.000054434 -0.000016595 0.000000600 -0.000012472 -0.000012976 0.000003642 -0.000023308 0.000000136 0.000011557 -0.000001109 -0.000006263 -0.000003260 0.000009886 0.000001406 -0.000005528 -0.000005973 -0.000004345 0.000018042 0.000015722 0.000000551 -0.000008578 0.000007988 0.000003259 0.000002168 -0.000002601 0.000003828 0.000014413 0.000004533 -0.000016340 -0.000002497 0.000006753 0.000020351 -0.000002332 -0.000000166 -0.000001489 -0.000025808 -0.000001344 0.000002324 0.000001827 -0.000002276 0.000004802 -0.000005522 -0.000000135 0.000010861 0.000000734 -0.000004195 0.000000268 0.000017175 -0.000019402 0.000007600 0.000002367 -0.000002992 -0.000012831 0.000005259 0.000002508 296.2341999999998 AuxInfo=1/0/N:10,8,16,23,6,21,20,22,13,15,19,18,17,14,5,12,11,9,4,24,7,3,1,2/CRV:4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:44OO1C3C3C3CC3CC3CC3C3C3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6;s3;s8;s7;s7;s5;s4;s9s13;s10;s11s14;s9;s12s18;s11;s12;s16;s20s21;s1s2s22;s6;s6;s8;s8;s10;s10;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000146248 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:10,8,16,23,6,21,20,22,13,15,19,18,17,14,5,12,11,9,4,24,7,3,1,2/CRV:4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:44OO1C3C3C3CC3CC3CC3C3C3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6;s3;s8;s7;s7;s5;s4;s9s13;s10;s11s14;s9;s12s18;s11;s12;s16;s20s21;s1s2s22;s6;s6;s8;s8;s10;s10;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25935.inp" -scrdir="/scratch/" chk=000146248-Freq.chk nprocshared=8 mem=21GB #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 000146248 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 16 16 12 12 12 12 12 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 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000136 0.000042 0.163761 0.026008 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.617128e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1788.5329696105 280 656 280 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:10,8,16,23,6,21,20,22,13,15,19,18,17,14,5,12,11,9,4,24,7,3,1,2/CRV:4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:44OO1C3C3C3CC3CC3CC3C3C3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6;s3;s8;s7;s7;s5;s4;s9s13;s10;s11s14;s9;s12s18;s11;s12;s16;s20s21;s1s2s22;s6;s6;s8;s8;s10;s10;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321346 0.000000 10.847144 9.593745 0.000000 9.539894 8.437187 1.446273 0.000000 8.862379 7.900218 2.490111 1.433371 0.000000 7.543199 6.842359 3.902929 2.586564 1.521820 0.000000 11.690943 10.357994 1.439472 2.504667 3.809010 5.090975 0.000000 6.316125 5.368155 4.640385 3.361511 2.569306 1.555659 5.706620 0.000000 11.475324 10.198407 1.443091 2.504186 2.881387 4.401923 2.488871 5.199294 0.000000 4.965472 4.445449 6.108847 4.756467 3.940478 2.577904 7.127881 1.544559 6.696644 0.000000 11.370185 10.092987 2.498417 2.897947 4.331237 5.308678 1.442467 5.787169 3.811470 7.054177 0.000000 13.021499 11.592356 2.501213 3.825578 4.991301 6.380639 1.444307 7.003593 2.876770 8.470268 2.493604 0.000000 9.630636 8.630152 2.831097 2.452519 1.416997 2.534430 4.270537 3.475543 2.455281 4.805446 5.154940 5.146902 0.000000 9.173829 8.135295 2.480996 1.450342 2.527537 3.021597 2.853539 3.525876 3.810140 4.677604 2.466723 4.297776 3.801358 0.000000 10.897165 9.738557 2.463874 2.853564 2.471232 3.847155 3.777317 4.701358 1.419168 6.120125 4.962267 4.295846 1.407948 4.303031 0.000000 3.788035 2.915456 7.088473 5.818496 5.141354 3.959883 8.005192 2.572217 7.689911 1.544204 7.854541 9.312290 5.947678 5.638921 7.168759 0.000000 10.121535 8.991743 2.855072 2.475056 3.791536 4.404657 2.481268 4.800011 4.298153 5.903208 1.445819 3.803909 4.927268 1.383176 5.137968 6.715908 0.000000 12.830592 11.451376 2.493618 3.819958 4.328430 5.849054 2.857147 6.599311 1.447176 8.113565 4.299477 2.462716 3.790652 4.974071 2.506141 9.044884 5.159167 0.000000 13.522740 12.073267 2.869768 4.315982 5.170481 6.669715 2.490120 7.358933 2.465512 8.876029 3.809006 1.447529 4.920786 5.163511 3.766797 9.751616 4.971227 1.382465 0.000000 12.427336 11.101649 3.790940 4.319274 5.752485 6.701334 2.473467 7.112113 4.962277 8.326164 1.421406 2.852710 6.538274 3.771162 6.225383 9.034563 2.509098 5.137838 4.300090 0.000000 13.927814 12.456570 3.791321 4.977026 6.254883 7.563291 2.472373 8.114881 4.298068 9.534378 2.849019 1.421402 6.531193 5.135742 5.717047 10.304782 4.294559 3.766668 2.507706 2.449082 0.000000 2.408058 2.482479 8.514002 7.186749 6.466101 5.135292 9.423392 3.940849 9.130799 2.557459 9.190894 10.764598 7.266818 6.910037 8.552778 1.540382 7.964450 10.511921 11.231826 10.338923 11.735570 0.000000 13.655358 12.232406 4.288938 5.173041 6.569911 7.698501 2.849467 8.160635 5.154350 9.470337 2.460188 2.462595 7.119992 4.926894 6.536675 10.180711 3.795481 4.925306 3.797035 1.410753 1.411251 11.543486 0.000000 1.406794 1.249996 9.591399 8.330575 7.693614 6.466893 10.425875 5.124961 10.210578 3.920006 10.149457 11.727403 8.460588 8.010616 9.676571 2.553087 8.957342 11.538437 12.213154 11.217935 12.638530 1.515850 12.406472 0.000000 7.600676 7.107929 4.630633 3.456312 2.154533 1.107133 5.921363 2.174926 4.857804 2.791447 6.272600 7.127613 2.617074 4.058568 4.016658 4.231085 5.437077 6.279475 7.247432 7.678601 8.378693 5.234255 8.615251 6.623280 0.000000 7.599336 7.104110 4.209452 2.807966 2.179332 1.107796 5.214299 2.181230 4.938525 2.786503 5.189319 6.578687 3.366131 2.790368 4.581013 4.229435 4.109316 6.362533 7.041533 6.517883 7.650497 5.230122 7.623900 6.620307 1.771274 0.000000 6.512188 5.334424 4.354863 3.111344 2.808798 2.190912 5.204320 1.107960 5.141547 2.183786 5.099944 6.529087 3.905288 2.957122 4.936814 2.803114 4.068854 6.477668 7.054423 6.342923 7.519533 4.237859 7.439665 5.254321 3.092409 2.548862 0.000000 6.511696 5.349943 4.775591 3.715831 2.793736 2.183511 5.926198 1.108195 5.076677 2.183710 6.211132 7.096935 3.286836 4.181890 4.427747 2.810975 5.415722 6.410228 7.275241 7.543610 8.274747 4.239810 8.467215 5.260768 2.519760 3.091940 1.772258 0.000000 5.089569 4.870183 6.288499 4.861894 4.224249 2.800264 7.193990 2.179815 7.041516 1.110773 6.942471 8.597034 5.278881 4.513003 6.590223 2.183160 5.665890 8.470332 9.135985 8.156282 9.579417 2.789951 9.385753 4.206452 3.114801 2.549594 2.542654 3.097767 0.000000 5.081705 4.875446 6.589387 5.272857 4.218447 2.801409 7.734618 2.179001 6.996151 1.110540 7.798070 9.037575 4.842201 5.399656 6.219927 2.183509 6.702593 8.420143 9.308834 9.123816 10.184655 2.786069 10.221475 4.205083 2.556570 3.103024 3.097103 2.534788 1.776887 0.000000 9.353693 8.489421 3.927927 3.442457 2.167774 2.708153 5.367355 3.571640 3.443537 4.682811 6.226216 6.215352 1.096839 4.689032 2.167806 5.828980 5.903277 4.671219 5.890493 7.619618 7.610154 7.039389 8.216797 8.249855 2.348285 3.630168 4.261109 3.239490 5.261958 4.477938 0.000000 8.271135 7.404235 3.472011 2.199523 2.760530 2.653131 3.947967 3.012076 4.696291 3.892271 3.453775 5.392177 4.166086 1.094448 4.950116 4.877882 2.143421 5.953579 6.232388 4.650314 6.201241 6.031927 5.896257 7.175392 3.700716 2.162583 2.463315 3.886432 3.560595 4.665144 4.872254 0.000000 11.557345 10.399425 3.458363 3.949884 3.458890 4.709977 4.661679 5.524514 2.177029 6.883883 5.937181 4.933933 2.175746 5.399393 1.096373 7.896932 6.208754 2.734839 4.111513 7.134425 6.338543 9.252565 7.301719 10.351147 4.689142 5.502874 5.857070 5.109156 7.434034 6.861580 2.495899 6.030584 0.000000 4.084553 2.849638 7.187327 6.039305 5.269324 4.257733 8.170560 2.806782 7.619592 2.184731 8.176555 9.390585 5.854241 6.076125 7.006686 1.106752 7.172309 8.919666 9.698594 9.381145 10.437374 2.175096 10.432184 2.788629 4.433146 4.773548 3.125999 2.590533 3.100534 2.546208 5.648183 5.465333 7.627560 0.000000 4.089501 2.839990 6.919300 5.690670 5.277813 4.259337 7.669171 2.811209 7.666288 2.184882 7.374980 8.975606 6.222262 5.312617 7.340267 1.106665 6.224711 8.972398 9.539604 8.453860 9.856909 2.175457 9.625112 2.787219 4.776279 4.436943 2.586906 3.145581 2.542556 3.100771 6.287782 4.567755 8.148162 1.767243 0.000000 10.059329 9.005780 3.951601 3.469744 4.680771 5.042757 3.468119 5.297831 5.394661 6.195268 2.190438 4.679316 5.909056 2.155582 6.210408 6.901513 1.096584 6.225208 5.942548 2.732338 4.924207 8.030636 4.137068 8.959598 6.092936 4.581416 4.479114 6.024039 5.806929 7.071118 6.835450 2.472753 7.288585 7.474450 6.302994 0.000000 13.387435 12.010175 3.476734 4.691203 4.952339 6.442253 3.953449 7.201185 2.190832 8.696240 5.395848 3.461365 4.129742 5.944438 2.727565 9.624134 6.224709 1.096463 2.157095 6.210389 4.661526 11.080533 5.907219 12.101419 6.721809 7.049188 7.196750 6.890023 9.135047 8.896302 4.823580 6.873830 2.496807 9.406597 9.636986 7.299857 0.000000 14.565684 13.063693 3.966053 5.412303 6.242649 7.749543 3.475840 8.426381 3.463728 9.950693 4.682469 2.192978 5.902362 6.228851 4.661059 10.798662 5.941401 2.157941 1.096389 4.927490 2.731088 12.289974 4.136877 13.243148 8.296386 8.131700 8.116921 8.297712 10.227882 10.372926 6.821182 7.306061 4.823121 10.708567 10.574918 6.860436 2.497518 0.000000 12.370355 11.106489 4.672670 4.955067 6.371213 7.133476 3.464710 7.452506 5.937241 8.530644 2.178028 3.949021 7.304477 4.115779 7.135004 9.167599 2.738280 6.208680 5.396399 1.096314 3.442219 10.384065 2.178709 11.213393 8.152719 6.822243 6.608810 7.986768 8.250092 9.392943 8.359935 4.808193 8.090539 9.608213 8.505786 2.502787 7.288575 6.007237 0.000000 14.940946 13.417210 4.674174 5.951117 7.163375 8.527942 3.463982 9.091527 4.934143 10.539898 3.945369 2.177152 7.294424 6.206372 6.336369 11.298708 5.390904 4.109449 2.733121 3.441642 1.096355 12.750147 2.178349 13.634801 9.297264 8.662570 8.522763 9.183248 10.624408 11.162567 8.345869 7.279979 6.814942 11.379280 10.860883 6.004246 4.821686 2.497248 4.346501 0.000000 2.615797 3.178258 8.889828 7.563188 6.665695 5.278007 9.913523 4.255195 9.378486 2.813939 9.794750 11.239850 7.318433 7.440135 8.651214 2.197893 8.594210 10.775806 11.601435 11.011367 12.291931 1.107969 12.187908 2.133261 5.141056 5.430890 4.794846 4.455725 3.137763 2.584509 6.932457 6.578689 9.262775 2.553789 3.105098 8.742333 11.264089 12.658718 11.121540 13.291893 0.000000 2.624308 3.171124 8.674367 7.287621 6.671420 5.278064 9.504888 4.257299 9.415708 2.812803 9.137236 10.895821 7.614473 6.831426 8.922170 2.197628 7.821985 10.818823 11.468648 10.234244 11.803725 1.108135 11.505847 2.132524 5.437657 5.136705 4.462414 4.798508 2.587347 3.129673 7.460674 5.855116 9.694295 3.104757 2.554777 7.766273 11.456190 12.545659 10.186031 12.851508 1.763319 0.000000 14.489393 13.047610 5.384391 6.241766 7.648737 8.741432 3.944920 9.165385 6.222474 10.438489 3.450028 3.451597 8.215441 5.899232 7.615054 11.098867 4.679949 5.896126 4.679133 2.174059 2.174186 12.436681 1.095453 13.252777 9.674816 8.622225 8.398820 9.490978 10.314609 11.223755 9.312243 6.816565 8.353180 11.372409 10.486916 4.837097 6.827757 4.833732 2.506247 2.504969 13.122482 12.364389 0.000000 0.995933 2.390953 11.552921 10.283545 9.648752 8.383230 12.356671 7.083330 12.180641 5.811615 12.017715 13.661480 10.401462 9.902273 11.628803 4.515805 10.795169 13.504515 14.170446 13.030519 14.533994 3.274370 14.243234 1.970811 8.477000 8.475645 7.206574 7.208948 5.980667 5.975078 10.139057 9.028098 12.276858 4.687314 4.690329 10.706681 14.057995 15.195531 12.950746 15.533658 3.532630 3.537776 15.049731 0.000000 C22H20O2 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 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:10,8,16,23,6,21,20,22,13,15,19,18,17,14,5,12,11,9,4,24,7,3,1,2/CRV:4.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1/rA:44OO1C3C3C3CC3CC3CC3C3C3C3C3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;s6;s3;s8;s7;s7;s5;s4;s9s13;s10;s11s14;s9;s12s18;s11;s12;s16;s20s21;s1s2s22;s6;s6;s8;s8;s10;s10;s13;s14;s15;s16;s16;s17;s18;s19;s20;s21;s22;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5042285 0.0823608 0.0748322 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= 17020 NPrTT= 87300 LenC2= 13514 LenP2D= 42464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.81D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 261 261 261 261 261 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -999.129077058806 -999.265562965390 -0.136485906584 -999.365855593991 -0.100292628601 -998.550482981493 0.815372612499 -999.456248471204 -0.905765489712 -999.522433731395 -0.066185260191 -999.530327105850 -0.007893374455 -999.531246639654 -0.000919533804 -999.531300309597 -0.000053669944 -999.531309558147 -0.000009248550 -999.531170394739 0.000139163408 -999.531168866087 0.000001528653 -999.531171065524 -0.000002199437 -999.531171106255 -0.000000040731 -999.531171145903 -0.000000039648 -999.531171147001 -0.000000001098 -999.531171147203 -0.000000000201 -999.531171147211 -0.000000000008 -999.531171147192 0.000000000019 -999.531171147 19 9.944166021477e+02 -5.902290504124e+03 2.119809761219e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189572. IVT= 258222 IEndB= 258222 NGot= 2818572288 MDV= 2044476597 LenX= 2044476597 LenY= 2044397756 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= 39340 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944471. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 1.04D+03 2.28D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 3.12D+02 3.05D+00. 132 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 1.82D+00 9.74D-02. 132 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 8.61D-04 2.11D-03. 88 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.47D-07 3.15D-05. 14 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 2.89D-11 4.46D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 6.75D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 633 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.137 -46.916 285.986 48.292 12.031 149.179 680.584 -174.481 704.637 144.570 33.505 285.153 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3590.100S 2017-07-21T03:40:22.000+02:00 -18.81124 -18.76964 -10.04023 -9.92022 -9.91666 -9.91647 -9.91630 -9.91601 -9.91572 -9.91523 -9.91505 -9.90756 -9.90730 -9.90694 -9.90688 -9.90627 -9.90582 -9.90578 -9.90550 -9.90408 -9.90129 -9.90027 -9.89873 -9.89644 -1.01734 -0.93759 -0.81123 -0.77514 -0.75514 -0.74181 -0.72762 -0.70978 -0.69028 -0.67700 -0.66395 -0.65307 -0.62785 -0.58580 -0.56821 -0.56504 -0.55677 -0.54464 -0.52580 -0.52127 -0.48935 -0.46728 -0.45971 -0.45539 -0.44582 -0.44148 -0.43764 -0.41636 -0.41265 -0.41112 -0.39214 -0.39121 -0.38618 -0.37843 -0.37118 -0.36644 -0.36406 -0.35625 -0.35219 -0.34987 -0.34065 -0.33621 -0.33078 -0.32639 -0.32056 -0.31652 -0.30651 -0.29876 -0.29704 -0.29584 -0.28659 -0.28326 -0.27732 -0.27475 -0.26181 -0.24295 -0.23526 -0.22873 -0.21001 -0.17763 -0.08389 -0.05373 -0.05283 -0.03910 -0.01672 0.01295 0.03687 0.05734 0.07233 0.07915 0.09112 0.09880 0.10529 0.10668 0.10834 0.11843 0.12197 0.12326 0.13002 0.13596 0.13780 0.13898 0.15032 0.15532 0.15894 0.16259 0.16799 0.17121 0.17364 0.17715 0.17897 0.18274 0.18879 0.19667 0.20426 0.21185 0.21712 0.22394 0.22582 0.22927 0.23435 0.23953 0.24492 0.25414 0.25830 0.25846 0.26256 0.26785 0.27409 0.28150 0.28199 0.28487 0.29528 0.30456 0.30881 0.31624 0.31939 0.32330 0.32988 0.33084 0.33637 0.34161 0.34629 0.34762 0.34880 0.35420 0.35939 0.36510 0.36592 0.36999 0.37373 0.37851 0.38240 0.38761 0.39361 0.39679 0.39758 0.40585 0.41024 0.41426 0.42259 0.42614 0.42796 0.43103 0.44006 0.44380 0.45366 0.45723 0.46356 0.47113 0.47661 0.48851 0.49237 0.49905 0.51057 0.52235 0.53088 0.53373 0.54481 0.55846 0.56886 0.57538 0.58617 0.60563 0.62013 0.62847 0.62947 0.63129 0.64096 0.64767 0.65581 0.66134 0.67089 0.67919 0.69709 0.70234 0.70792 0.72847 0.73845 0.75569 0.76840 0.78750 0.80354 0.81943 0.84860 0.85569 0.86374 0.87615 0.88855 0.90036 0.92132 0.94184 0.95038 0.95791 0.97083 0.97175 0.98121 0.99471 1.00002 1.00558 1.00917 1.01317 1.02808 1.03149 1.03481 1.06838 1.08552 1.09486 1.12447 1.13620 1.14658 1.15292 1.15974 1.18001 1.18935 1.19469 1.21398 1.22192 1.23538 1.24239 1.28103 1.28947 1.31952 1.35027 1.40796 1.42174 1.43420 1.45030 1.48061 1.51383 1.56252 1.67565 22.27410 22.39132 22.48694 22.51911 22.52371 22.52995 22.59418 22.60382 22.60985 22.62366 22.64451 22.65835 22.67965 22.68207 22.69614 22.70641 22.73744 22.76439 22.78123 22.78626 22.79396 22.83244 41.45044 41.51970 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 41 42 43 44 O O C C C C C 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 H H H -0.417944 -0.229578 0.005967 0.287416 0.401883 -0.603874 -0.031252 -0.398742 0.471635 -0.350686 0.487337 0.475596 -0.477821 -0.449931 -0.501825 -0.380786 -0.521195 -0.484171 -0.490102 -0.473031 -0.467678 -0.486939 -0.243809 0.171520 0.222521 0.211901 0.224446 0.217324 0.189673 0.191865 0.234851 0.237534 0.238527 0.220479 0.220690 0.234166 0.237963 0.236574 0.242253 0.240576 0.252349 0.252264 0.226242 0.375812 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 24 O O C C C C C C C C C C C C C C C C C C C C C C -0.042132 -0.229578 0.005967 0.287416 0.401883 -0.169452 -0.031252 0.043028 0.471635 0.030851 0.487337 0.475596 -0.242969 -0.212397 -0.263298 0.060382 -0.287028 -0.246208 -0.253528 -0.230778 -0.227102 0.017674 -0.017566 0.171520 0.00000 -2.54367739e-01 2.01396731e-01 -5.69258649e-01 3.53137441e+02 -4.69164647e+01 2.85986479e+02 4.82919571e+01 1.20313687e+01 1.49178708e+02 -11.3271 -3.9734 -0.0002 0.0003 0.0006 3.3652 12.9396 16.8282 25.3715 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 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|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 12.9155 16.6004 25.3222 50.0543 62.8493 71.3586 103.0143 118.0275 131.3169 139.5874 169.6442 197.9348 220.3645 263.2507 267.0142 285.7847 346.1218 356.3599 402.1786 407.9313 428.8426 461.2940 481.6045 491.4048 500.4388 505.6137 512.2726 519.1811 534.7435 555.0972 577.2381 588.7798 627.6204 638.1497 686.8812 696.2279 707.8282 725.1137 739.2617 752.0972 766.5811 769.6311 808.5656 813.3384 826.3860 840.5812 857.9245 860.1917 874.8534 880.0915 914.1484 936.7564 961.2318 969.0271 973.8413 983.5526 989.1201 993.2829 1033.5118 1037.7208 1047.2098 1076.8628 1079.1505 1093.4862 1108.0018 1112.3606 1127.5500 1155.3180 1172.2421 1182.6829 1193.9775 1218.5648 1220.4662 1229.0617 1244.2792 1250.4785 1252.7382 1258.0035 1271.0599 1287.9591 1291.9324 1295.2405 1327.6224 1338.8904 1353.2592 1372.7127 1379.2657 1390.3443 1408.3806 1426.0373 1430.8350 1436.6518 1436.8030 1462.6663 1463.6921 1469.6203 1479.8808 1490.1349 1494.3148 1513.8297 1549.2912 1594.3790 1604.3009 1611.7137 1636.4760 1669.7821 2950.9897 2973.5457 2982.7848 2987.0256 2994.3932 2997.5915 3019.3275 3030.6142 3047.5247 3064.1752 3116.1539 3119.0179 3121.8746 3123.5164 3131.5707 3140.1175 3144.4762 3155.3688 3156.7674 3513.0953 9.9768 6.1497 5.6413 2.2788 2.8627 4.3609 4.4203 2.3807 4.5158 2.0562 6.0831 4.3276 3.8653 4.4335 3.2534 3.8579 4.6642 4.3097 6.4140 3.7421 3.7462 5.8025 3.6959 4.2496 1.7936 3.9342 4.1319 3.6776 5.3263 3.1154 5.8980 4.7745 3.9051 1.3121 6.7581 3.7511 4.2711 1.0954 2.5341 1.2631 2.0448 1.8595 3.8489 1.4768 1.4505 2.0766 4.6830 2.9690 1.9572 3.7037 1.4555 1.4534 1.3955 4.3650 1.3538 1.3888 1.4948 3.8621 2.8890 3.0842 2.6396 2.3411 1.7420 2.8602 2.2482 1.9423 1.3893 1.3565 1.3560 1.4498 1.3248 1.3465 1.3614 1.8716 1.4811 1.6421 1.6340 2.2546 1.2449 1.0671 1.2537 1.3487 1.7508 2.3392 1.5920 1.8457 4.3459 2.2192 2.6250 4.2099 6.1093 2.2378 1.0861 3.6491 1.0748 1.1618 1.1090 1.1145 4.6765 4.1089 4.9481 6.8933 6.9025 6.4817 7.5072 8.2454 1.0589 1.0593 1.0597 1.0611 1.0990 1.0596 1.1004 1.0991 1.1043 1.1033 1.0867 1.0860 1.0863 1.0870 1.0917 1.0969 1.0980 1.0966 1.0978 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