Gaussian 09 GINC-KIMIK2131 CBGUSER 000024107 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 295.6583999999998 0 1 AuxInfo=1/0/N:20,19,18,16,14,22,17,8,6,15,11,10,21,7,9,12,13,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:39ClO1NNCCC3CC3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s5;s7s8;s3;s4s9;s2s4s11;s7;s9;s10;s12;s14;s16s18;s4;s1s15;s17s21;s5;s6;s6;s8;s8;s11;s11;s14;s15;s16;s17;s18;s19;s20;s20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23077.inp" -scrdir="/scratch/" chk=000024107.chk nprocshared=8 mem=31GB #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 000024107 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 35 16 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 22 21 13 5 6 11 12 13 20 7 9 23 8 24 25 10 14 10 26 27 12 15 16 13 28 29 17 18 30 21 31 19 32 22 33 19 34 35 36 37 38 22 39 1.7212 1.2333 1.4815 1.469 1.4642 1.438 1.4058 1.4608 1.5279 1.5347 1.101 1.5282 1.098 1.0974 1.4055 1.4058 1.5043 1.0966 1.0976 1.4192 1.407 1.4018 1.5193 1.0973 1.0975 1.4058 1.3944 1.0874 1.394 1.0875 1.3942 1.0873 1.3946 1.0867 1.3919 1.086 1.086 1.0944 1.0939 1.0943 1.3891 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 12 12 13 3 3 3 7 7 9 3 3 3 8 8 24 5 5 10 6 6 6 10 10 26 5 5 12 7 7 8 3 3 3 13 13 28 4 4 9 2 2 4 7 7 18 9 9 21 10 10 19 12 12 22 14 14 19 16 16 18 4 4 4 36 36 37 1 1 15 17 17 21 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 6 11 11 13 20 20 7 9 23 9 23 23 8 24 25 24 25 25 10 14 14 10 26 27 26 27 27 12 15 15 8 16 16 13 28 29 28 29 29 9 17 17 4 11 11 18 30 30 21 31 31 19 32 32 22 33 33 19 34 34 18 35 35 36 37 38 37 38 38 15 22 22 21 39 39 111.4748 113.5647 110.0055 123.175 118.0501 118.7708 112.8686 113.2077 105.6149 115.4835 102.0752 106.1678 110.4266 111.0007 110.4626 110.1844 107.8134 106.8422 120.8215 120.0183 119.1599 112.9857 108.7601 109.4042 109.8485 108.0209 107.686 119.5816 121.5222 118.8635 120.5196 119.7239 119.6658 110.5325 109.3722 113.2139 107.3109 109.9148 106.2424 121.0231 119.8991 119.0777 124.2998 119.6573 115.923 120.6427 120.2906 119.0662 120.9623 120.3012 118.7295 120.5024 120.2614 119.235 120.8405 121.3602 117.7383 119.9771 119.9793 120.0434 119.9896 119.9879 120.0206 110.1666 110.9342 109.0179 108.2132 110.5492 107.9354 120.0049 120.0058 119.9852 120.0454 119.1098 120.8346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 11 11 11 5 5 5 11 11 11 5 5 5 6 6 6 13 13 20 20 12 12 20 20 12 12 12 13 13 13 3 3 9 9 23 23 3 3 7 7 23 23 3 3 3 24 24 24 25 25 25 5 5 14 14 5 5 10 10 6 6 26 26 27 27 5 5 15 15 5 5 12 12 7 7 8 8 3 3 28 28 29 29 4 4 9 9 7 7 30 30 9 9 31 31 10 10 32 32 12 12 33 33 14 14 34 34 1 1 15 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 13 13 13 13 20 20 20 20 20 20 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 22 22 22 22 19 19 19 19 22 22 22 22 7 9 23 7 9 23 8 24 25 8 24 25 13 28 29 13 28 29 9 17 9 17 2 11 2 11 36 37 38 36 37 38 10 14 10 14 10 14 12 15 12 15 12 15 10 26 27 10 26 27 10 26 27 8 16 8 16 18 30 18 30 7 16 7 16 7 16 4 17 4 17 21 31 21 31 19 32 19 32 2 4 2 4 2 4 22 33 22 33 19 34 19 34 1 22 1 22 18 35 18 35 21 39 21 39 16 35 16 35 17 39 17 39 -48.6044 84.939 -159.3133 -173.5404 -39.997 75.7506 64.4378 -58.0662 -176.3925 -168.6619 68.8342 -49.4922 -47.3416 -165.2785 76.4658 -173.0626 69.0005 -49.2553 -33.2718 146.5934 147.4662 -32.6685 167.5494 -16.4584 -13.1937 162.7985 -41.6992 -161.5006 79.7749 139.0055 19.2042 -99.5204 18.3032 -161.8888 -114.1355 65.6726 131.1937 -48.9983 73.1509 -108.9525 -154.5686 23.328 -42.268 135.6286 -47.9172 -170.1651 72.4603 75.0637 -47.1842 -164.5588 -168.6815 69.0706 -48.304 -3.7254 179.7478 176.4649 -0.0619 -179.2952 0.4602 0.5161 -179.7286 18.2927 -165.1785 139.9292 -43.542 -102.8717 73.6571 -7.913 172.2207 174.1344 -5.7319 -174.0707 4.9564 3.8406 -177.1323 -0.5138 179.091 -177.0705 2.5343 -99.4205 84.3892 19.7717 -156.4186 134.8921 -41.2982 -175.8709 1.2242 3.997 -178.9079 -0.3961 179.7434 179.8455 -0.0149 179.2018 -0.0649 0.1597 -179.107 0.6396 -179.8559 -178.9693 0.5353 -0.2116 178.6314 -177.4092 1.4339 -0.1835 -179.6879 179.6768 0.1724 178.944 0.1212 -1.7892 179.3879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 14535 NPrTT= 73665 LenC2= 13038 LenP2D= 42151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.25D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00508 0.00707 0.00776 0.00947 0.01116 0.01206 0.01249 0.01291 0.01461 0.01567 0.01687 0.01965 0.02070 0.02081 0.02085 0.02093 0.02099 0.02113 0.02168 0.02175 0.02183 0.02186 0.02193 0.02204 0.02876 0.03084 0.03629 0.04459 0.04858 0.05494 0.05595 0.06052 0.06266 0.06596 0.07341 0.07660 0.07722 0.07992 0.08995 0.09273 0.10135 0.10210 0.11452 0.13190 0.15002 0.15426 0.15877 0.15988 0.15998 0.16000 0.16000 0.16001 0.16007 0.16018 0.16148 0.19116 0.20137 0.20575 0.20964 0.22002 0.22538 0.22686 0.23664 0.24326 0.24500 0.24626 0.24882 0.25001 0.25454 0.26684 0.28281 0.28470 0.29201 0.29821 0.30301 0.31840 0.33642 0.33879 0.33949 0.33967 0.33997 0.34045 0.34058 0.34233 0.34309 0.34375 0.34518 0.34650 0.35110 0.35123 0.35141 0.35183 0.35229 0.35276 0.35683 0.36979 0.38378 0.39092 0.40409 0.41136 0.41552 0.42297 0.43893 0.44535 0.45709 0.45825 0.45947 0.46686 0.47001 0.49394 0.91153 RFO step: Lambda=-4.18455641D-07. 1 2 3 0.00138534 0.00000283 0.00000000 0.00000371 0.00000256 0.00000256 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 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 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 3.45081 2.39089 2.82968 2.80334 2.81149 2.71458 2.66456 2.79676 2.88561 2.91510 2.09528 2.90422 2.11360 2.08873 2.68183 2.68001 2.87417 2.09191 2.09295 2.70116 2.67360 2.68159 2.90047 2.08347 2.11453 2.67911 2.66278 2.07317 2.65658 2.06704 2.66388 2.07347 2.66394 2.06810 2.67507 2.06994 2.07047 2.08311 2.08072 2.09098 2.66033 2.06632 1.97876 1.96916 1.94650 2.13533 2.08473 2.06069 1.94735 1.94767 1.84515 1.98265 1.87497 1.85669 1.90749 1.95659 1.88118 1.92858 1.91802 1.87097 2.12961 2.06889 2.08469 1.95196 1.92079 1.89164 1.92596 1.90148 1.86973 2.06898 2.13950 2.07455 2.10558 2.07783 2.09935 1.98778 1.89079 1.94982 1.85733 1.88367 1.89013 2.09750 2.08980 2.09559 2.12065 2.13523 2.02506 2.11437 2.07991 2.08891 2.09188 2.08968 2.10072 2.11671 2.07575 2.09072 2.10725 2.09385 2.08195 2.08614 2.09679 2.10025 2.08663 2.09770 2.09885 1.91911 1.87863 1.94910 1.92510 1.90691 1.88464 2.07948 2.07547 2.12811 2.06746 2.10837 2.10729 -0.79935 1.43951 -2.83229 -3.03329 -0.79444 1.21695 1.14375 -1.00061 -3.05552 -2.89381 1.24502 -0.80990 -0.73910 -2.80195 1.40068 -2.98981 1.23052 -0.85003 -0.81447 2.35304 2.40358 -0.71210 3.13723 -0.07482 -0.07982 2.99132 -0.74702 -2.84460 1.37287 2.46777 0.37018 -1.69553 0.23785 -2.90059 -1.98219 1.16255 2.25256 -0.88588 1.28683 -1.83561 -2.77649 0.38427 -0.71746 2.44329 -0.87418 -3.02147 1.22228 1.28678 -0.86051 -2.89995 -2.93517 1.20072 -0.83872 -0.03226 3.14055 3.10616 -0.00422 3.13946 -0.00472 0.00093 3.13993 0.35046 -2.82273 2.49482 -0.67837 -1.74022 1.36977 -0.01529 3.10031 3.10787 -0.05971 -3.12673 -0.03053 0.03408 3.13029 0.00378 -3.13996 -3.10672 0.03273 -1.87900 1.33369 0.20294 -2.86755 2.22855 -0.84195 -3.12663 -0.00295 0.04084 -3.11866 0.00291 -3.13818 -3.13608 0.00602 3.13532 0.01124 0.03941 -3.08467 0.00004 -3.14151 -3.13939 0.00225 0.00429 3.13328 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0.00005 0.00007 0.00001 0.00000 0.00007 -0.00007 -0.00007 -0.00003 0.00001 -0.00017 0.00003 -0.00009 0.00021 0.00005 0.00015 -0.00020 0.00011 -0.00001 0.00014 0.00001 0.00008 -0.00001 0.00009 0.00000 -0.00007 0.00000 0.00000 -0.00006 0.00001 0.00006 0.00009 0.00002 0.00023 0.00060 0.00048 -0.00019 -0.00032 0.00042 0.00023 -0.00057 0.00028 0.00005 -0.00019 0.00023 0.00010 0.00002 0.00005 -0.00007 -0.00006 -0.00004 0.00013 -0.00011 -0.00002 -0.00016 0.00008 -0.00014 0.00014 -0.00009 0.00016 -0.00012 0.00024 -0.00012 -0.00031 0.00007 0.00023 0.00024 0.00028 0.00028 -0.00015 -0.00033 -0.00038 -0.00022 -0.00006 0.00028 0.00035 -0.00035 0.00000 -0.00004 0.00012 -0.00007 0.00011 0.00004 -0.00015 -0.00006 0.00010 -0.00005 -0.00018 0.00010 0.00008 0.00004 -0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00010 0.00044 0.00015 -0.00007 0.00007 -0.00050 0.00010 0.00012 -0.00022 0.00016 -0.00013 -0.00004 0.00120 0.00099 0.00114 -0.00021 -0.00041 -0.00027 -0.00034 -0.00034 -0.00033 0.00111 0.00112 0.00112 0.00048 0.00033 0.00045 -0.00077 -0.00092 -0.00080 -0.00162 -0.00193 -0.00026 -0.00057 0.00200 0.00197 0.00062 0.00059 0.00479 0.00466 0.00492 0.00612 0.00600 0.00625 -0.00082 -0.00101 -0.00027 -0.00046 -0.00046 -0.00065 0.00015 0.00010 0.00002 -0.00003 -0.00003 -0.00008 -0.00086 -0.00100 -0.00116 -0.00081 -0.00095 -0.00111 -0.00094 -0.00108 -0.00124 -0.00040 -0.00032 -0.00021 -0.00014 0.00021 0.00029 0.00002 0.00010 0.00119 0.00111 0.00129 0.00121 0.00152 0.00144 0.00029 0.00060 0.00035 0.00066 -0.00019 -0.00017 -0.00024 -0.00023 0.00007 0.00007 0.00016 0.00016 -0.00149 -0.00149 -0.00110 -0.00110 -0.00177 -0.00177 -0.00020 -0.00015 -0.00050 -0.00046 0.00016 0.00006 0.00008 -0.00002 -0.00027 -0.00036 -0.00029 -0.00038 0.00011 0.00005 0.00011 0.00005 -0.00007 0.00003 -0.00012 -0.00002 -0.00022 -0.00017 -0.00012 -0.00007 0.00042 0.00033 0.00051 0.00042 3.44986 2.39100 2.82903 2.80310 2.81088 2.71508 2.66412 2.79665 2.88584 2.91499 2.09533 2.90429 2.11361 2.08873 2.68190 2.67994 2.87411 2.09188 2.09295 2.70099 2.67363 2.68150 2.90068 2.08352 2.11468 2.67891 2.66289 2.07315 2.65672 2.06705 2.66397 2.07346 2.66403 2.06810 2.67500 2.06994 2.07047 2.08305 2.08073 2.09104 2.66042 2.06634 1.97899 1.96976 1.94699 2.13514 2.08441 2.06111 1.94758 1.94710 1.84543 1.98270 1.87478 1.85691 1.90759 1.95661 1.88123 1.92851 1.91796 1.87093 2.12974 2.06878 2.08467 1.95180 1.92087 1.89150 1.92610 1.90139 1.86990 2.06885 2.13974 2.07443 2.10528 2.07790 2.09958 1.98802 1.89107 1.95010 1.85718 1.88334 1.88975 2.09728 2.08975 2.09587 2.12100 2.13488 2.02506 2.11432 2.08002 2.08884 2.09199 2.08972 2.10058 2.11665 2.07586 2.09067 2.10707 2.09395 2.08203 2.08618 2.09677 2.10024 2.08664 2.09769 2.09886 1.91901 1.87907 1.94924 1.92504 1.90698 1.88414 2.07958 2.07558 2.12789 2.06762 2.10824 2.10725 -0.79814 1.44050 -2.83115 -3.03350 -0.79485 1.21669 1.14341 -1.00094 -3.05585 -2.89269 1.24614 -0.80877 -0.73861 -2.80161 1.40113 -2.99058 1.22961 -0.85083 -0.81609 2.35110 2.40333 -0.71267 3.13922 -0.07285 -0.07920 2.99192 -0.74222 -2.83994 1.37778 2.47390 0.37618 -1.68928 0.23704 -2.90160 -1.98246 1.16209 2.25210 -0.88653 1.28698 -1.83551 -2.77646 0.38424 -0.71749 2.44321 -0.87504 -3.02247 1.22112 1.28597 -0.86146 -2.90106 -2.93611 1.19964 -0.83996 -0.03266 3.14022 3.10594 -0.00435 3.13967 -0.00443 0.00095 3.14004 0.35165 -2.82162 2.49611 -0.67716 -1.73870 1.37121 -0.01500 3.10091 3.10822 -0.05906 -3.12691 -0.03070 0.03385 3.13006 0.00385 -3.13989 -3.10656 0.03289 -1.88048 1.33220 0.20185 -2.86866 2.22678 -0.84372 -3.12683 -0.00310 0.04034 -3.11912 0.00307 -3.13812 -3.13601 0.00599 3.13505 0.01088 0.03912 -3.08504 0.00015 -3.14146 -3.13928 0.00230 0.00423 3.13331 -3.11963 0.00946 -0.00360 3.13801 3.13759 -0.00399 3.12880 -0.00029 -0.03019 3.12391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000027 0.009378 0.001385 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.140268e-06 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 22 21 13 5 6 11 12 13 20 7 9 23 8 24 25 10 14 10 26 27 12 15 16 13 28 29 17 18 30 21 31 19 32 22 33 19 34 35 36 37 38 22 39 1.8261 1.2652 1.4974 1.4835 1.4878 1.4365 1.41 1.48 1.527 1.5426 1.1088 1.5368 1.1185 1.1053 1.4192 1.4182 1.5209 1.107 1.1075 1.4294 1.4148 1.419 1.5349 1.1025 1.119 1.4177 1.4091 1.0971 1.4058 1.0938 1.4097 1.0972 1.4097 1.0944 1.4156 1.0954 1.0956 1.1023 1.1011 1.1065 1.4078 1.0935 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 5 5 6 12 12 13 3 3 3 7 7 9 3 3 3 8 8 24 5 5 10 6 6 6 10 10 26 5 5 12 7 7 8 3 3 3 13 13 28 4 4 9 2 2 4 7 7 18 9 9 21 10 10 19 12 12 22 14 14 19 16 16 18 4 4 4 36 36 37 1 1 15 17 17 21 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 6 11 11 13 20 20 7 9 23 9 23 23 8 24 25 24 25 25 10 14 14 10 26 27 26 27 27 12 15 15 8 16 16 13 28 29 28 29 29 9 17 17 4 11 11 18 30 30 21 31 31 19 32 32 22 33 33 19 34 34 18 35 35 36 37 38 37 38 38 15 22 22 21 39 39 113.3746 112.8246 111.5264 122.3453 119.4462 118.0689 111.5747 111.5933 105.7193 113.5975 107.4276 106.3803 109.2909 112.1043 107.7839 110.4997 109.8944 107.1986 122.0174 118.5387 119.4437 111.839 110.0531 108.3829 110.3493 108.9465 107.1278 118.5436 122.5844 118.8632 120.6411 119.0507 120.2839 113.8915 108.3342 111.7162 106.4171 107.9263 108.2964 120.1779 119.737 120.0684 121.5041 122.3396 116.0273 121.1443 119.1699 119.6857 119.856 119.7299 120.3626 121.2783 118.932 119.7896 120.7364 119.9689 119.2869 119.5272 120.1375 120.3354 119.5552 120.1895 120.2553 109.957 107.6377 111.675 110.3002 109.2578 107.9822 119.1454 118.9155 121.9316 118.4566 120.8007 120.7387 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 11 11 11 5 5 5 11 11 11 5 5 5 6 6 6 13 13 20 20 12 12 20 20 12 12 12 13 13 13 3 3 9 9 23 23 3 3 7 7 23 23 3 3 3 24 24 24 25 25 25 5 5 14 14 5 5 10 10 6 6 26 26 27 27 5 5 15 15 5 5 12 12 7 7 8 8 3 3 28 28 29 29 4 4 9 9 7 7 30 30 9 9 31 31 10 10 32 32 12 12 33 33 14 14 34 34 1 1 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 13 13 13 13 20 20 20 20 20 20 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 13 13 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 22 22 22 22 19 19 19 19 22 22 22 7 9 23 7 9 23 8 24 25 8 24 25 13 28 29 13 28 29 9 17 9 17 2 11 2 11 36 37 38 36 37 38 10 14 10 14 10 14 12 15 12 15 12 15 10 26 27 10 26 27 10 26 27 8 16 8 16 18 30 18 30 7 16 7 16 7 16 4 17 4 17 21 31 21 31 19 32 19 32 2 4 2 4 2 4 22 33 22 33 19 34 19 34 1 22 1 22 18 35 18 35 21 39 21 39 16 35 16 35 17 39 17 -45.7993 82.4777 -162.2781 -173.7948 -45.5179 69.7263 65.5322 -57.3305 -175.0686 -165.803 71.3344 -46.4037 -42.3472 -160.5397 80.2532 -171.3037 70.5038 -48.7033 -46.6654 134.819 137.7151 -40.8005 179.7498 -4.2868 -4.5732 171.3902 -42.8009 -162.9838 78.6594 141.3929 21.21 -97.1468 13.6281 -166.1917 -113.5711 66.6091 129.0625 -50.7574 73.7297 -105.1726 -159.0809 22.0168 -41.1075 139.9903 -50.0866 -173.1175 70.0313 73.7272 -49.3037 -166.1549 -168.1728 68.7963 -48.0549 -1.8484 179.94 177.9698 -0.2417 179.8778 -0.2705 0.0533 179.9049 20.08 -161.7305 142.9428 -38.8678 -99.7075 78.482 -0.8758 177.6348 178.068 -3.4213 -179.1482 -1.749 1.9529 179.3521 0.2164 -179.9067 -178.0017 1.8752 -107.6586 76.4148 11.6278 -164.2987 127.6865 -48.2401 -179.1428 -0.1688 2.3399 -178.686 0.1666 -179.8042 -179.6843 0.3448 179.6404 0.6442 2.2579 -176.7383 0.0022 -179.9954 -179.8736 0.1288 0.2461 179.5239 -178.7349 0.543 -0.1933 179.8042 179.7774 -0.225 179.2427 -0.0356 -1.7589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 295.6583999999998 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4.871538 5.474860 4.263286 3.234559 0.000000 7.279156 8.130773 4.889827 7.627394 4.747248 4.198789 3.436301 2.739935 5.702682 2.173493 6.342174 7.081950 7.322578 3.902602 5.568173 1.097235 8.118075 3.436119 2.174390 8.896973 6.838801 8.025553 5.418395 4.491123 4.880858 2.545203 3.016043 6.715732 6.695721 4.999663 4.676660 0.000000 4.959700 4.767436 5.261598 2.693609 4.735165 6.106058 5.972303 7.288963 3.458259 7.081888 4.547214 2.181220 3.910064 6.296527 3.918035 8.263249 1.094393 7.603771 8.500357 2.741360 3.412898 2.166637 4.747218 5.699362 6.623646 7.972453 7.942526 5.447505 4.044393 5.717020 5.011323 9.150163 0.000000 6.508189 8.166791 5.925331 6.968165 4.708090 6.215039 3.452534 5.460460 5.204488 3.940084 7.180639 6.338872 7.352843 2.176054 5.042699 3.437102 7.128441 1.095366 2.184032 7.701070 6.025847 7.001240 4.802920 6.322628 7.265877 5.945197 5.891046 7.991055 7.565252 2.502369 4.433136 4.345505 8.062154 0.000000 7.347038 9.088078 6.203842 8.225441 5.462139 5.958065 3.935909 4.726735 6.228479 3.455537 7.655825 7.584721 8.266096 3.436034 5.950276 2.177369 8.493503 2.183407 1.095646 9.251206 7.087047 8.286356 5.873097 6.129806 6.862528 4.824178 5.056391 8.257023 8.033777 4.343268 5.035909 2.505756 9.523834 2.520862 0.000000 6.677526 3.706170 5.063046 2.125828 4.310335 6.375510 5.492962 7.266168 3.773313 6.812181 4.590654 2.702285 3.314387 5.544662 4.801405 7.927807 3.018004 6.873130 7.964990 1.102334 4.972289 4.231844 3.662349 6.427125 6.969437 8.211572 7.629366 5.418746 4.780005 4.738006 5.713945 8.925178 2.833010 7.195269 8.979557 0.000000 7.920019 2.303521 4.800724 2.095278 4.531875 6.211674 5.874610 7.189490 4.432261 7.025648 4.045887 3.394918 2.520056 6.226979 5.717901 8.256613 4.063058 7.589114 8.510787 1.101067 6.115182 5.437565 3.773104 6.495597 6.564369 8.195340 7.330955 4.563563 4.474710 5.616236 6.577647 9.160143 3.814683 8.060033 9.560880 1.808226 0.000000 7.102400 3.308700 5.311778 2.150427 5.005723 6.526401 6.419494 7.700002 4.347791 7.579986 4.358987 2.974805 3.071959 6.791085 5.381089 8.846852 3.010894 8.181634 9.119195 1.106497 5.376721 4.379672 4.558781 6.516382 6.883202 8.584062 8.053952 5.005107 4.331683 6.147720 6.400389 9.750713 2.378752 8.648145 10.182643 1.801126 1.785758 0.000000 2.924745 6.870732 6.208993 4.648498 5.490046 6.597552 6.280139 7.585720 3.948294 7.229368 5.899544 3.451755 5.781832 6.433478 3.448790 8.167369 2.182078 7.477900 8.286974 5.049361 2.179699 1.093451 5.871626 5.839472 7.262630 8.003446 8.484631 6.884867 5.172210 5.976375 4.345603 8.992462 2.505020 7.847863 9.180269 4.864045 6.144619 4.866714 0.000000 0.2892819 0.2467930 0.1637788 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= 255 255 255 255 255 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 73665 LenC2= 13019 LenP2D= 41978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.82D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 255 255 255 255 255 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1339.27228131848 -1339.24622953123 0.026051787243 -1339.47951073292 -0.233281201683 -1339.54393706821 -0.064426335291 -1339.63223561124 -0.088298543030 -1339.63499605152 -0.002760440284 -1339.63590578393 -0.000909732410 -1339.63607007101 -0.000164287082 -1339.63607415175 -0.000004080734 -1339.63625911983 -0.000184968086 -1339.63625887866 0.000000241167 -1339.63625955485 -0.000000676181 -1339.63625985997 -0.000000305124 -1339.63625991696 -0.000000056987 -1339.63625992025 -0.000000003292 -1339.63625992050 -0.000000000248 -1339.63625992051 -0.000000000016 -1339.63625992054 -0.000000000030 -1339.63625992 18 1.335037607600e+03 -6.979869361451e+03 2.385054420933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845651. IVT= 228228 IEndB= 228228 NGot= 4160749568 MDV= 3566999510 LenX= 3566999510 LenY= 3566930425 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77627121e-01 8.56423585e-01 -2.29359544e-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 17 8 7 7 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 0.016355300 0.040666189 -0.015182034 -0.019157221 -0.033948269 0.022423703 0.012694920 -0.003201699 -0.008467799 0.009019124 0.004798189 0.003475802 -0.000303883 -0.002916628 0.015092557 0.010127307 -0.004750205 -0.000876606 -0.008325248 0.001716109 -0.009891120 -0.001885629 0.001425238 -0.002490381 0.009319180 -0.000125516 -0.001014079 -0.002200983 -0.004404621 -0.004769181 -0.000858111 -0.002548928 0.004472602 -0.004198318 -0.012474950 -0.001911628 0.010052971 0.024657260 -0.019942207 -0.007414594 0.000802338 0.002139326 0.005972845 -0.004939692 -0.000776126 0.005083116 -0.000072773 -0.001507809 -0.007205114 -0.001250432 -0.000970461 -0.002226180 0.006051761 0.011526789 0.014041013 0.000929775 -0.002130905 -0.002867624 -0.000855503 0.004576312 -0.007529258 -0.027213440 0.007799115 -0.012893410 0.006408002 0.002950541 -0.008284026 -0.003118091 0.004298179 -0.002683959 0.011363940 -0.006430950 -0.004946538 -0.004938709 -0.001314116 0.004736973 0.000581768 -0.005551490 0.000833003 -0.006413607 -0.000580697 0.001364273 -0.004917402 0.001216843 -0.003737649 0.012175008 -0.006378512 -0.005816808 0.001186621 0.003150385 0.005744309 -0.001432068 0.001696888 0.003358896 -0.002344392 -0.005437824 -0.004280615 -0.002349449 0.001817863 0.001256115 0.003167529 0.005579476 0.006484802 0.001865337 0.001046240 -0.001237640 0.004585815 0.003560238 0.002880833 -0.006014628 -0.001299444 -0.009230234 0.002867778 0.000363583 -0.002041937 0.004982345 -0.000263072 0.040666189 0.008919955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1339.65250055103 -1339.65251846267 -0.000017911634 -1339.65251619627 0.000002266395 -1339.65251897289 -0.000002776613 -1339.65251915527 -0.000000182386 -1339.65251916086 -0.000000005587 -1339.65251916314 -0.000000002279 -1339.65251916325 -0.000000000110 -1339.65251916325 -0.000000000002 -1339.65251916 9 1.333940896004e+03 -6.943983262782e+03 2.367752365063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845651. IVT= 228228 IEndB= 228228 NGot= 4160749568 MDV= 3566999510 LenX= 3566999510 LenY= 3566930425 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= 34453 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.707206 -18.743476 -14.053168 -14.005473 -10.009219 -9.974711 -9.967401 -9.950446 -9.936110 -9.935814 -9.935010 -9.932283 -9.930962 -9.929025 -9.927385 -9.919471 -9.919083 -9.909253 -9.908603 -9.908281 -9.906954 -9.905075 -9.186194 -7.011948 -6.998248 -6.997883 -0.958736 -0.881784 -0.858097 -0.815375 -0.784376 -0.767127 -0.727589 -0.717652 -0.691418 -0.685384 -0.674273 -0.661481 -0.632491 -0.603078 -0.575462 -0.569469 -0.557574 -0.544727 -0.518921 -0.496897 -0.475711 -0.469443 -0.450078 -0.448970 -0.435893 -0.429465 -0.425793 -0.414170 -0.407293 -0.402279 -0.399082 -0.392636 -0.385862 -0.370054 -0.367835 -0.362363 -0.359591 -0.355287 -0.349530 -0.343418 -0.335166 -0.333041 -0.328648 -0.327613 -0.309853 -0.301961 -0.294647 -0.289421 -0.273553 -0.251482 -0.249995 -0.224373 -0.220521 -0.216581 -0.203411 -0.175271 -0.066514 -0.062297 -0.044262 -0.037221 -0.031129 -0.019846 0.064258 0.071881 0.076204 0.085576 0.086109 0.092423 0.094968 0.103746 0.108574 0.119679 0.124753 0.125730 0.129942 0.133166 0.135656 0.147216 0.150074 0.153465 0.157355 0.160032 0.165547 0.170593 0.179857 0.181645 0.192229 0.195915 0.197109 0.203530 0.211105 0.218689 0.224407 0.226375 0.237840 0.245277 0.247988 0.255499 0.265176 0.272648 0.274543 0.279090 0.289664 0.294654 0.297025 0.303892 0.314361 0.319240 0.325827 0.331070 0.334408 0.337239 0.340109 0.348331 0.358314 0.360202 0.365455 0.372261 0.376741 0.382253 0.386892 0.390918 0.395949 0.401879 0.405280 0.414266 0.418238 0.422290 0.427470 0.430097 0.445205 0.454223 0.458079 0.467935 0.474249 0.481975 0.488385 0.493413 0.511408 0.520684 0.521376 0.533775 0.534660 0.545642 0.569946 0.576323 0.584931 0.594672 0.608858 0.618522 0.628225 0.633274 0.646855 0.661750 0.670873 0.683459 0.690216 0.702666 0.708622 0.734454 0.739609 0.762965 0.766263 0.773095 0.796914 0.806072 0.830332 0.845604 0.874317 0.881238 0.885906 0.891555 0.908435 0.918129 0.929428 0.938733 0.956071 0.968753 0.975931 0.990796 0.998692 1.007959 1.037049 1.041356 1.056018 1.070024 1.083738 1.089031 1.112081 1.116900 1.118490 1.134051 1.151094 1.159352 1.173434 1.194767 1.211673 1.219507 1.235694 1.255903 1.312002 1.326073 1.356202 1.399346 1.448115 1.476918 1.517690 1.539971 1.671269 1.697351 5.872200 5.904983 5.907833 8.816467 22.281309 22.374855 22.470602 22.525905 22.542124 22.554798 22.573184 22.580299 22.582065 22.616070 22.658660 22.675344 22.681692 22.692676 22.715658 22.735933 22.777259 22.792953 31.529630 31.575256 41.553037 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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0.25587 0.51106 0.25459 0.50275 0.21577 0.51114 0.26083 0.51123 0.22988 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 Cl O N N 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 -0.057931 -0.241364 -0.053270 -0.220254 -0.364658 -0.420951 0.246074 -0.545291 0.364344 0.245675 -0.478287 0.251818 0.111752 -0.373790 -0.315913 -0.390077 -0.343166 -0.256085 -0.245987 -0.639207 -0.159452 -0.245177 0.278925 0.213554 0.228292 0.213508 0.242176 0.263034 0.214951 0.244466 0.290313 0.234937 0.246113 0.230003 0.228163 0.234354 0.281476 0.228036 0.258896 0.00000 -8.14774063e-03 7.46362213e-01 -1.02556639e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0207 1.8971 -0.2607 1.9150 -120.1789 -158.2862 -128.0187 -10.6147 -4.2151 9.4502 15.3157 -22.7916 7.4759 -10.6147 -4.2151 9.4502 21.0952 -60.1901 39.8576 35.2547 18.3527 19.3083 9.4133 -40.8262 1.8890 8.5977 -4191.3179 -3805.0948 -1114.6880 -82.4330 -46.2446 -166.8763 171.4057 -7.7924 139.2805 -1436.7554 -915.4749 -763.3774 84.2464 23.1054 47.1693 0 -1339.6525192 9.626E-9 5.599E-5 11.3868467,-16.9449763,5.5581296,-7.8918009,-3.133804,7.0259802 C01 [X(C18H17Cl1N2O1)] -0.0081477 0.7463622 -0.1025566 @ -0.000049320 -0.000125776 0.000045006 -0.000083610 -0.000214661 0.000017197 -0.000096928 0.000153064 -0.000049848 0.000007334 -0.000043596 0.000020820 -0.000014908 -0.000160406 0.000011195 -0.000005556 -0.000049487 0.000086704 0.000007675 0.000007703 -0.000019730 -0.000004513 0.000021576 -0.000003504 0.000040841 -0.000000623 -0.000063909 0.000069602 -0.000010107 -0.000016287 0.000220298 -0.000028564 0.000037358 0.000023148 0.000088130 0.000010539 0.000011730 0.000209171 -0.000014490 -0.000041830 -0.000007747 -0.000023847 -0.000047234 -0.000056565 0.000009987 -0.000035080 -0.000003315 -0.000011332 -0.000025523 -0.000047069 0.000011224 0.000037786 0.000008224 0.000008781 0.000009080 0.000017580 0.000014662 0.000044606 0.000028784 0.000024082 0.000093103 0.000235879 -0.000073667 -0.000011786 -0.000041320 0.000007587 -0.000017009 -0.000015623 0.000003218 -0.000006764 0.000036212 -0.000018902 -0.000020408 -0.000011441 -0.000003959 0.000009060 -0.000004027 -0.000005643 -0.000005474 -0.000015076 0.000010217 -0.000023247 -0.000014953 -0.000009438 -0.000052867 0.000033867 -0.000010530 -0.000002468 0.000004930 0.000002524 0.000013258 0.000005586 0.000004505 0.000006782 -0.000001222 -0.000013007 -0.000006609 -0.000009235 0.000004520 0.000002591 0.000001434 0.000005843 0.000010350 0.000002373 -0.000008900 -0.000015354 0.000031203 -0.000018915 -0.000000118 0.000004365 0.000030750 -0.000033868 -0.000041218 -0.000000319 -0.000006769 0.000011950 -0.000000493 295.6583999999998 AuxInfo=1/0/N:20,19,18,16,14,22,17,8,6,15,11,10,21,7,9,12,13,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:39ClO1NNCCC3CC3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s5;s7s8;s3;s4s9;s2s4s11;s7;s9;s10;s12;s14;s16s18;s4;s1s15;s17s21;s5;s6;s6;s8;s8;s11;s11;s14;s15;s16;s17;s18;s19;s20;s20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000024107 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H17ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.6583999999998 0 1 AuxInfo=1/0/N:20,19,18,16,14,22,17,8,6,15,11,10,21,7,9,12,13,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:39ClO1NNCCC3CC3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s5;s7s8;s3;s4s9;s2s4s11;s7;s9;s10;s12;s14;s16s18;s4;s1s15;s17s21;s5;s6;s6;s8;s8;s11;s11;s14;s15;s16;s17;s18;s19;s20;s20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23999.inp" -scrdir="/scratch/" chk=000024107-Freq.chk nprocshared=8 mem=31GB #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 000024107 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 35 16 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000310 0.000081 0.061936 0.011024 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.609424e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1902.6375389792 262 608 262 82 82 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 39 39 39 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 0 295.6583999999998 AuxInfo=1/0/N:20,19,18,16,14,22,17,8,6,15,11,10,21,7,9,12,13,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:39ClO1NNCCC3CC3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s5;s7s8;s3;s4s9;s2s4s11;s7;s9;s10;s12;s14;s16s18;s4;s1s15;s17s21;s5;s6;s6;s8;s8;s11;s11;s14;s15;s16;s17;s18;s19;s20;s20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.167336 0.000000 6.197919 3.434405 0.000000 6.067430 2.335244 3.200372 0.000000 5.384877 3.897086 1.497401 2.890886 0.000000 6.065487 4.743112 1.483465 4.461279 2.491080 0.000000 5.483523 5.292176 2.501101 4.359915 1.526999 2.860686 0.000000 6.585344 5.803955 2.463520 5.562245 3.004230 1.536846 2.554889 0.000000 4.118255 4.281476 2.514361 2.484153 1.542607 3.231430 2.568515 4.044128 0.000000 6.056804 6.074966 2.852921 5.453972 2.577517 2.532635 1.419162 1.520946 3.633014 0.000000 6.505841 2.456451 1.487776 2.498652 2.486777 2.456384 3.836290 3.787999 2.857061 4.319834 0.000000 4.631185 3.649482 3.200862 1.436492 2.555387 4.154320 3.855529 5.213912 1.429391 4.963351 2.858514 0.000000 6.920185 1.265204 2.533570 1.410022 2.872070 3.839889 4.361526 4.994759 3.064365 5.198132 1.534864 2.493797 0.000000 5.532044 6.109769 3.801532 4.936953 2.532241 4.269221 1.418200 3.850779 3.180596 2.450310 5.009248 4.362452 5.228230 0.000000 2.794888 5.660236 3.518950 3.766567 2.594619 3.722435 2.964488 4.337024 1.414809 3.799554 3.999110 2.448932 4.418101 3.352870 0.000000 6.604634 7.414603 4.265765 6.754440 3.865355 3.839642 2.446112 2.550240 4.812483 1.419038 5.737854 6.192563 6.571441 2.805373 4.730943 0.000000 4.102306 4.715138 4.508015 2.468558 3.865255 5.259553 5.005609 6.360748 2.466528 6.089335 4.035674 1.417722 3.657540 5.347512 2.823659 7.235928 0.000000 6.137360 7.441087 4.952250 6.345937 3.842359 5.154453 2.462497 4.365183 4.487863 2.844741 6.272301 5.726294 6.594643 1.409082 4.390305 2.441242 6.627977 0.000000 6.649288 8.017592 5.139583 7.140896 4.366517 4.980800 2.840280 3.854028 5.168809 2.465358 6.579771 6.521640 7.175630 2.440389 4.988449 1.409666 7.477300 1.415587 0.000000 6.919863 2.778472 4.598027 1.479980 4.165631 5.919693 5.531400 6.959532 3.722032 6.735497 3.859674 2.518757 2.478372 5.852716 4.892653 7.967567 2.999283 7.238259 8.194002 0.000000 1.826091 6.368214 4.713701 4.241481 3.875632 4.901252 4.352890 5.649017 2.440949 5.179508 4.876568 2.805147 5.133956 4.569973 1.405801 6.035397 2.420815 5.529833 6.197180 5.134530 0.000000 2.793293 6.001240 5.145541 3.764701 4.396722 5.587250 5.220331 6.558460 2.854925 6.192875 4.924335 2.457652 4.857364 5.446454 2.460005 7.181943 1.409694 6.555363 7.349550 4.371284 1.407787 0.000000 6.121381 3.384965 2.090746 2.560821 1.108776 3.384802 2.138989 3.826343 2.138628 3.315295 2.765055 2.671767 2.581960 2.727316 3.368273 4.487089 4.037592 4.078561 4.800362 3.578973 4.514211 4.803379 0.000000 5.135429 5.259573 2.168026 4.547250 2.769026 1.118467 3.134992 2.194722 2.966724 2.912643 2.841654 3.924854 4.195425 4.428789 3.094243 4.118044 4.797083 5.302170 5.173578 6.023168 4.121126 4.893919 3.809768 0.000000 6.894640 4.797363 2.103328 4.933889 3.422357 1.105310 3.913600 2.177083 4.120277 3.477072 2.572314 4.819614 4.071358 5.330699 4.671357 4.697426 5.885919 6.194833 5.930461 6.366867 5.736404 6.298413 4.179195 1.789906 0.000000 6.690519 6.780662 3.424054 6.471885 3.956766 2.180373 3.391667 1.106991 4.780796 2.170179 4.619060 5.990509 5.935632 4.571854 4.803578 2.733233 7.012523 4.868291 4.113345 7.904449 6.016861 7.037461 4.862154 2.466896 2.575954 0.000000 7.647364 5.759945 2.776036 5.933667 3.515502 2.159194 3.130417 1.107540 4.778968 2.152625 4.034194 5.831840 5.164749 4.361095 5.276794 2.970905 7.081952 4.819983 4.253550 7.265644 6.615233 7.432768 4.097686 3.086883 2.417091 1.781634 0.000000 7.491229 2.532476 2.112108 3.373562 3.399745 2.773966 4.603540 4.046623 3.944988 4.856662 1.102528 3.921822 2.127891 5.849623 5.038918 6.245027 5.039982 7.042060 7.211567 4.577866 5.915668 5.948717 3.604929 3.347803 2.446652 4.816614 4.056615 0.000000 5.849949 3.193922 2.167373 2.679919 2.943347 2.659902 4.260307 4.152510 2.763871 4.717183 1.118960 2.646633 2.159890 5.411150 3.648531 6.116809 3.525978 6.665701 6.966520 4.055987 4.292016 4.275255 3.441301 2.598260 2.756065 4.799846 4.615077 1.800620 0.000000 5.454028 5.889683 4.153041 4.507560 2.709724 4.882993 2.175206 4.727555 3.044677 3.440648 5.126608 3.965663 5.039076 1.097073 3.336914 3.902438 4.852127 2.172610 3.434557 5.203930 4.364288 5.032721 2.597212 4.989991 5.928815 5.515063 5.222776 6.049717 5.508286 0.000000 2.921928 6.348237 3.711001 4.654722 2.810092 3.610458 2.605580 3.862640 2.175561 3.168487 4.515316 3.443133 5.131895 2.950953 1.093831 3.885814 3.916947 3.724202 4.133167 5.831614 2.174230 3.446386 3.705480 2.980383 4.633442 4.183170 4.871537 5.474860 4.263285 3.234559 0.000000 7.279157 8.130773 4.889826 7.627393 4.747248 4.198789 3.436301 2.739935 5.702683 2.173493 6.342174 7.081950 7.322577 3.902601 5.568173 1.097235 8.118075 3.436118 2.174390 8.896972 6.838802 8.025553 5.418395 4.491124 4.880858 2.545203 3.016042 6.715731 6.695721 4.999663 4.676660 0.000000 4.959700 4.767436 5.261599 2.693609 4.735165 6.106058 5.972303 7.288963 3.458259 7.081889 4.547214 2.181220 3.910064 6.296528 3.918036 8.263250 1.094394 7.603772 8.500357 2.741361 3.412898 2.166637 4.747218 5.699362 6.623646 7.972454 7.942526 5.447506 4.044394 5.717020 5.011324 9.150163 0.000000 6.508189 8.166791 5.925331 6.968165 4.708090 6.215039 3.452534 5.460460 5.204488 3.940084 7.180638 6.338872 7.352842 2.176054 5.042699 3.437102 7.128440 1.095366 2.184032 7.701069 6.025848 7.001240 4.802920 6.322629 7.265878 5.945197 5.891046 7.991055 7.565251 2.502368 4.433136 4.345505 8.062154 0.000000 7.347038 9.088078 6.203841 8.225440 5.462139 5.958065 3.935909 4.726735 6.228479 3.455536 7.655824 7.584721 8.266096 3.436033 5.950275 2.177368 8.493502 2.183406 1.095646 9.251205 7.087047 8.286356 5.873097 6.129806 6.862529 4.824178 5.056391 8.257023 8.033777 4.343268 5.035908 2.505756 9.523835 2.520862 0.000000 6.677525 3.706170 5.063046 2.125828 4.310335 6.375510 5.492962 7.266168 3.773313 6.812181 4.590654 2.702286 3.314387 5.544662 4.801405 7.927808 3.018005 6.873131 7.964990 1.102334 4.972290 4.231844 3.662349 6.427125 6.969438 8.211572 7.629367 5.418747 4.780005 4.738006 5.713945 8.925178 2.833010 7.195268 8.979557 0.000000 7.920018 2.303521 4.800724 2.095278 4.531874 6.211674 5.874610 7.189490 4.432260 7.025649 4.045887 3.394917 2.520056 6.226979 5.717901 8.256613 4.063057 7.589114 8.510787 1.101067 6.115182 5.437565 3.773104 6.495597 6.564369 8.195340 7.330955 4.563563 4.474710 5.616236 6.577647 9.160143 3.814683 8.060033 9.560880 1.808226 0.000000 7.102399 3.308700 5.311778 2.150427 5.005722 6.526401 6.419494 7.700002 4.347790 7.579986 4.358987 2.974805 3.071959 6.791085 5.381089 8.846853 3.010893 8.181634 9.119194 1.106497 5.376721 4.379671 4.558781 6.516381 6.883202 8.584062 8.053952 5.005107 4.331683 6.147720 6.400388 9.750712 2.378751 8.648144 10.182643 1.801126 1.785757 0.000000 2.924745 6.870731 6.208992 4.648498 5.490046 6.597551 6.280139 7.585720 3.948294 7.229368 5.899544 3.451755 5.781832 6.433479 3.448791 8.167369 2.182078 7.477900 8.286973 5.049361 2.179698 1.093450 5.871626 5.839472 7.262631 8.003446 8.484631 6.884867 5.172210 5.976375 4.345603 8.992462 2.505020 7.847863 9.180268 4.864045 6.144619 4.866714 0.000000 C18H17ClN2O 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 0 295.6583999999998 AuxInfo=1/0/N:20,19,18,16,14,22,17,8,6,15,11,10,21,7,9,12,13,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,22.1/rA:39ClO1NNCCC3CC3C3CC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s5;s6;s5;s7s8;s3;s4s9;s2s4s11;s7;s9;s10;s12;s14;s16s18;s4;s1s15;s17s21;s5;s6;s6;s8;s8;s11;s11;s14;s15;s16;s17;s18;s19;s20;s20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2892819 0.2467930 0.1637788 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= 14535 NPrTT= 73665 LenC2= 13019 LenP2D= 41978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.82D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 255 255 255 255 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1339.31164372003 -1339.22118320717 0.090460512864 -1339.47929951589 -0.258116308717 -1339.57245314016 -0.093153624271 -1339.64694939982 -0.074496259665 -1339.65093159648 -0.003982196660 -1339.65216595262 -0.001234356138 -1339.65234683536 -0.000180882734 -1339.65235767850 -0.000010843145 -1339.65254405064 -0.000186372141 -1339.65254283253 0.000001218108 -1339.65254470309 -0.000001870559 -1339.65254482756 -0.000000124464 -1339.65254496173 -0.000000134169 -1339.65254496729 -0.000000005559 -1339.65254496767 -0.000000000389 -1339.65254496764 0.000000000030 -1339.65254496771 -0.000000000062 -1339.65254497 18 1.333940775036e+03 -6.943983072106e+03 2.367752213123e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602846083. IVT= 228660 IEndB= 228660 NGot= 4160749568 MDV= 3566999078 LenX= 3566999078 LenY= 3566929993 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 4160748912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629004. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 4.95D+02 1.26D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.21D+02 1.55D+00. 117 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 5.21D-01 1.48D-01. 117 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 4.29D-04 1.82D-03. 90 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 9.36D-08 1.95D-05. 11 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.05D-11 2.47D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 2.85D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 572 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.834 12.866 233.626 -9.957 10.715 163.666 438.711 39.531 462.945 -34.264 23.116 301.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3313S 2017-04-29T16:47:23.000+02:00 -100.70721 -18.74348 -14.05317 -14.00549 -10.00922 -9.97472 -9.96740 -9.95046 -9.93611 -9.93582 -9.93501 -9.93228 -9.93096 -9.92902 -9.92739 -9.91947 -9.91908 -9.90925 -9.90860 -9.90828 -9.90695 -9.90507 -9.18620 -7.01195 -6.99825 -6.99789 -0.95874 -0.88179 -0.85810 -0.81538 -0.78438 -0.76713 -0.72759 -0.71765 -0.69142 -0.68539 -0.67427 -0.66148 -0.63249 -0.60308 -0.57546 -0.56947 -0.55758 -0.54473 -0.51892 -0.49690 -0.47571 -0.46944 -0.45008 -0.44898 -0.43590 -0.42947 -0.42579 -0.41417 -0.40730 -0.40228 -0.39908 -0.39264 -0.38586 -0.37005 -0.36783 -0.36236 -0.35959 -0.35529 -0.34953 -0.34342 -0.33517 -0.33304 -0.32865 -0.32761 -0.30985 -0.30196 -0.29465 -0.28942 -0.27355 -0.25149 -0.25000 -0.22437 -0.22052 -0.21658 -0.20341 -0.17528 -0.06651 -0.06231 -0.04426 -0.03722 -0.03113 -0.01985 0.06425 0.07188 0.07619 0.08558 0.08612 0.09243 0.09498 0.10375 0.10858 0.11969 0.12474 0.12573 0.12994 0.13316 0.13566 0.14722 0.15007 0.15347 0.15735 0.16003 0.16555 0.17060 0.17986 0.18164 0.19223 0.19590 0.19710 0.20353 0.21111 0.21868 0.22441 0.22636 0.23783 0.24527 0.24797 0.25551 0.26516 0.27266 0.27455 0.27913 0.28967 0.29466 0.29703 0.30389 0.31438 0.31925 0.32583 0.33105 0.33439 0.33725 0.34010 0.34830 0.35832 0.36019 0.36545 0.37224 0.37674 0.38226 0.38688 0.39093 0.39594 0.40188 0.40523 0.41429 0.41825 0.42228 0.42744 0.43008 0.44520 0.45420 0.45808 0.46792 0.47424 0.48196 0.48839 0.49339 0.51142 0.52068 0.52138 0.53377 0.53467 0.54564 0.56996 0.57634 0.58491 0.59467 0.60885 0.61852 0.62821 0.63327 0.64683 0.66172 0.67086 0.68345 0.69021 0.70266 0.70861 0.73443 0.73961 0.76296 0.76622 0.77309 0.79690 0.80607 0.83034 0.84561 0.87433 0.88125 0.88590 0.89153 0.90843 0.91812 0.92943 0.93874 0.95607 0.96874 0.97595 0.99080 0.99870 1.00797 1.03705 1.04135 1.05601 1.07001 1.08373 1.08904 1.11208 1.11687 1.11849 1.13404 1.15110 1.15935 1.17342 1.19478 1.21165 1.21950 1.23569 1.25594 1.31199 1.32607 1.35620 1.39934 1.44809 1.47691 1.51767 1.53996 1.67129 1.69736 5.87225 5.90501 5.90785 8.81647 22.28131 22.37485 22.47060 22.52590 22.54213 22.55479 22.57318 22.58030 22.58207 22.61607 22.65866 22.67534 22.68169 22.69267 22.71566 22.73593 22.77725 22.79295 31.52963 31.57524 41.55303 217.71999 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 Cl O N N 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 -0.057944 -0.241354 -0.053253 -0.220188 -0.364677 -0.420709 0.245802 -0.545408 0.364006 0.245817 -0.478331 0.251838 0.111760 -0.373678 -0.315893 -0.390011 -0.343099 -0.256079 -0.245993 -0.639192 -0.159467 -0.245159 0.278995 0.213507 0.228281 0.213485 0.242157 0.263021 0.214969 0.244463 0.290323 0.234918 0.246129 0.230005 0.228173 0.234343 0.281491 0.228038 0.258914 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 Cl O N N C C C C C C C C C C C C C C C C C C -0.057944 -0.241354 -0.053253 -0.220188 -0.085682 0.021079 0.245802 -0.089767 0.364006 0.245817 -0.000340 0.251838 0.111760 -0.129215 -0.025570 -0.155093 -0.096970 -0.026074 -0.017820 0.104680 -0.159467 0.013755 0.00000 1.57048834e-02 7.52328985e-01 -3.73595715e-02 2.49833775e+02 1.28662191e+01 2.33626096e+02 -9.95735185e+00 1.07150280e+01 1.63666025e+02 -7.4831 -0.0018 -0.0013 -0.0012 2.7163 6.5435 42.7521 50.4242 62.4431 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 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 42.7322 50.4194 62.4292 86.8900 95.3394 112.3586 128.1599 145.5548 189.7977 202.2456 223.0729 239.0230 257.3862 287.0206 307.7647 334.0299 339.3996 374.8173 385.7285 404.9281 433.1632 448.5746 457.4143 477.1172 507.1040 516.8139 523.7165 570.4889 575.7386 623.4464 632.1580 658.0734 689.2580 727.8135 739.8891 740.0112 751.3556 780.8876 810.7482 820.1347 853.4159 873.7663 882.5475 898.9342 914.4961 930.5949 944.7420 955.6672 968.8103 988.0715 1001.0106 1036.9926 1052.5132 1054.6829 1084.3188 1091.2135 1111.1040 1123.1005 1126.0009 1133.3261 1138.3754 1166.8111 1175.0554 1201.9584 1205.0820 1215.3472 1225.9704 1247.9087 1252.9691 1275.0691 1275.5430 1305.6586 1320.9631 1325.8845 1341.8399 1355.0189 1371.5157 1383.5513 1385.4908 1403.1528 1420.1047 1440.7917 1443.4841 1465.6169 1467.4036 1469.6125 1482.5607 1491.2597 1497.4528 1572.2280 1591.0910 1594.9747 1608.9302 1616.1172 2861.2879 2872.3040 2970.5607 2981.1175 2983.1790 3033.2167 3038.1481 3065.2403 3075.0959 3114.7917 3118.9179 3121.0121 3139.6233 3151.5301 3160.1224 3161.3927 3175.8566 4.6174 5.5981 7.6380 2.5987 6.0159 2.5953 1.4923 3.6832 4.4590 5.0842 3.5247 2.9620 5.3453 4.0520 5.1354 3.7651 4.4308 4.0231 5.0329 4.3685 3.2044 3.7585 3.6245 4.7270 3.8895 5.0448 4.1669 4.0342 4.4214 4.8094 4.3493 5.0654 4.4565 4.7687 2.7825 4.0369 2.2097 2.4482 2.1769 1.6492 3.2269 1.8253 2.1132 1.8663 3.5687 2.3665 1.3592 1.4551 2.3355 1.3245 2.1219 2.5108 3.1522 2.2645 2.0715 2.6875 1.6047 2.1699 2.0919 2.5517 1.8005 1.7762 1.0668 1.3892 1.4474 1.7344 1.6339 1.5328 1.6102 1.8266 1.4603 1.8724 1.7901 1.8395 1.5409 1.6491 4.9333 1.5858 6.0712 3.4663 1.2148 1.8303 1.3025 1.3677 1.2147 1.4930 1.1005 2.5098 1.0621 8.0168 7.3254 7.0111 8.1424 6.4413 1.0706 1.0705 1.0825 1.0604 1.0380 1.0910 1.0985 1.0887 1.0958 1.0866 1.0894 1.1016 1.0928 1.0885 1.0920 1.1004 1.0969 0.0050 0.0084 0.0175 0.0116 0.0322 0.0193 0.0144 0.0460 0.0946 0.1225 0.1033 0.0997 0.2086 0.1967 0.2866 0.2475 0.3007 0.3330 0.4412 0.4220 0.3542 0.4456 0.4468 0.6340 0.5893 0.7939 0.6734 0.7736 0.8635 1.1014 1.0240 1.2924 1.2474 1.4883 0.8975 1.3025 0.7350 0.8796 0.8431 0.6536 1.3847 0.8211 0.9698 0.8886 1.7584 1.2075 0.7147 0.7830 1.2916 0.7619 1.2527 1.5908 2.0574 1.4841 1.4350 1.8854 1.1672 1.6126 1.5627 1.9310 1.3747 1.4247 0.8678 1.1824 1.2385 1.5094 1.4469 1.4064 1.4894 1.7497 1.3999 1.8806 1.8404 1.9053 1.6347 1.7839 5.4675 1.7885 6.8664 4.0209 1.4434 2.2386 1.5990 1.7309 1.5411 1.8998 1.4252 3.2884 1.4032 11.6758 10.9262 10.5086 12.4187 9.9122 5.1641 5.2035 5.6280 5.5524 5.4427 5.9139 5.9742 6.0266 6.1054 6.2112 6.2438 6.3224 6.3469 6.3698 6.4251 6.4798 6.5186 0.1116 0.7533 2.1904 0.9228 2.1679 1.4666 0.6384 0.1746 0.7936 1.3610 1.1028 4.3034 4.7593 1.1467 2.3114 3.4925 4.7792 4.8609 0.6514 3.5514 2.8167 5.2361 8.7347 7.1211 4.6574 6.2446 27.5619 5.7090 1.5899 1.8783 19.9049 1.5804 4.3774 0.6690 26.6009 49.0574 15.9212 5.9035 11.8027 33.5229 28.9258 8.5273 2.6067 4.4029 2.3343 0.7995 0.7219 1.7012 13.8076 0.0673 2.3013 5.3804 23.5274 4.8142 24.6804 19.0232 14.9197 52.7371 25.8849 17.0538 16.9514 10.8592 1.0655 1.6086 11.4968 8.6489 0.8437 15.9975 2.0645 12.7798 24.6648 15.3776 33.6681 38.1535 1.8707 8.2208 10.2818 14.0640 0.7886 27.1916 32.5713 2.2414 18.0118 104.0416 8.7784 70.3787 8.5722 17.7403 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