Gaussian 09 GINC-KIMIK2078 CBGUSER 000290166 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 361.7594999999997 0 1 AuxInfo=1/0/N:26,22,25,23,24,18,19,20,21,16,17,12,13,14,15,11,9,10,8,5,7,6,1,4,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,25.1/rA:44ClSO1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s2s4;s3s4s5;s1s5;s6;s4;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18s19;s16;s17;s20s21;s23s24;s5;s6;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13421.inp" -scrdir="/scratch/" chk=000290166.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290166 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 35 32 16 14 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 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 8 5 6 7 6 7 10 7 8 27 9 28 11 29 12 13 14 15 16 17 18 30 19 31 20 32 21 33 23 34 24 35 22 36 22 37 25 38 25 39 40 26 41 26 42 43 44 1.8019 1.8108 1.8457 1.2075 1.4801 1.4206 1.444 1.5258 1.5264 1.1217 1.5043 1.1247 1.5044 1.1215 1.406 1.4012 1.407 1.4089 1.4028 1.4029 1.396 1.0893 1.3987 1.091 1.3955 1.0945 1.396 1.0879 1.3978 1.09 1.397 1.0909 1.3995 1.0893 1.3971 1.0898 1.3984 1.0905 1.3977 1.0899 1.0888 1.3982 1.089 1.399 1.0892 1.0874 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 7 2 2 2 7 7 8 2 2 2 4 4 9 3 3 4 1 1 1 5 5 11 6 6 12 4 4 14 8 8 16 9 9 18 9 9 19 10 10 20 10 10 21 11 11 23 11 11 24 12 12 22 13 13 22 14 14 25 15 15 25 18 18 19 16 16 26 17 17 26 20 20 21 23 23 24 2 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 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 6 7 10 10 7 8 27 8 27 27 4 9 28 9 28 28 4 5 5 5 11 29 11 29 29 12 13 13 14 15 15 16 17 17 18 30 30 19 31 31 20 32 32 21 33 33 23 34 34 24 35 35 22 36 36 22 37 37 25 38 38 25 39 39 19 40 40 26 41 41 26 42 42 21 43 43 24 44 44 94.4939 117.1556 118.8523 123.9761 105.9895 108.9737 109.6508 112.4973 108.6572 110.9336 104.3065 107.5364 107.7767 115.3888 110.0486 111.2618 123.3465 124.004 112.6339 107.3549 108.9126 105.6285 112.0648 111.1832 111.3823 117.9587 122.441 119.598 120.4826 119.5221 119.9949 119.3311 120.7786 119.8902 120.0846 120.4179 119.4965 120.0385 120.6245 119.3296 119.5075 120.8748 119.6104 119.5638 121.1322 119.3036 119.9066 120.3402 119.7524 119.9138 120.287 119.7953 120.2029 119.853 119.9441 120.2901 119.6611 120.0486 120.7492 119.3107 119.9401 120.6421 119.4371 119.9207 119.7845 120.0626 120.1526 120.1806 119.7936 120.0258 120.1903 119.8154 119.994 119.542 120.2187 120.2392 119.9181 120.0613 120.0206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 7 7 7 10 10 10 6 6 10 10 6 6 7 7 2 2 8 8 27 27 2 2 2 7 7 7 27 27 27 2 2 4 4 28 28 1 1 5 5 29 29 6 6 13 13 6 6 12 12 4 4 15 15 4 4 14 14 8 8 17 17 8 8 16 16 9 9 30 30 9 9 31 31 10 10 32 32 10 10 33 33 11 11 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 41 41 17 17 42 42 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 7 8 27 4 9 28 2 9 28 2 9 28 3 5 3 5 14 15 14 15 3 4 3 4 3 4 1 11 29 1 11 29 1 11 29 12 13 12 13 12 13 16 17 16 17 16 17 18 30 18 30 19 31 19 31 20 32 20 32 21 33 21 33 23 34 23 34 24 35 24 35 22 36 22 36 22 37 22 37 25 38 25 38 25 39 25 39 26 41 26 41 26 42 26 42 19 40 19 40 18 40 18 40 21 43 21 43 20 43 20 43 24 44 24 44 23 44 23 44 -20.5919 100.7019 -137.7006 20.8409 -102.1586 137.7959 -15.9564 101.7687 -131.3267 165.4416 -76.8334 50.0712 179.6952 1.0797 -1.7813 179.6033 158.6047 -21.1632 -19.8954 160.3368 -163.8171 14.7877 77.1865 -104.2087 -46.0438 132.561 -168.6653 71.7902 -53.5897 -51.4282 -170.9726 63.6474 70.5203 -49.0241 -174.4041 -77.5262 101.9158 166.572 -13.986 40.2833 -140.2747 133.3228 -46.7933 -108.0499 71.834 17.2206 -162.8955 179.0068 -0.6233 -0.4516 179.9183 -179.0989 1.8988 0.3342 -178.668 -179.9193 1.0648 -0.1526 -179.1685 179.7356 -0.5049 -0.0334 179.7261 179.6313 -0.0156 -0.2537 -179.9006 -179.726 0.9954 0.1573 -179.1213 0.2341 -179.8407 179.8676 -0.2072 0.0007 -179.807 179.0159 -0.7918 0.285 -179.7376 179.3135 -0.7091 0.0908 -179.9967 -179.6732 0.2393 0.1774 -179.8839 179.8264 -0.2349 0.0158 -179.8117 179.298 -0.5295 0.1024 179.9102 -179.8227 -0.015 -0.2203 179.9721 179.5866 -0.2209 -0.2287 179.8782 179.794 -0.0991 0.0385 179.9316 -179.8736 0.0195 -0.0043 179.8813 -179.9429 -0.0572 -0.0926 -179.9783 179.7345 -0.1511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 264 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= 20100 NPrTT= 101174 LenC2= 17132 LenP2D= 52401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 7.57D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00255 0.00341 0.00659 0.00786 0.01163 0.01415 0.01495 0.01804 0.01959 0.02023 0.02036 0.02046 0.02070 0.02081 0.02086 0.02093 0.02103 0.02105 0.02108 0.02108 0.02112 0.02113 0.02114 0.02116 0.02117 0.02118 0.02120 0.02125 0.02128 0.02131 0.02138 0.02276 0.02564 0.03390 0.04484 0.05203 0.05366 0.05489 0.05852 0.06949 0.08148 0.08944 0.10963 0.15019 0.15764 0.15935 0.15964 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16015 0.16124 0.16150 0.17439 0.18401 0.19963 0.20127 0.21547 0.21981 0.22001 0.22002 0.22010 0.22035 0.22108 0.23078 0.23439 0.23635 0.23984 0.24056 0.24861 0.25046 0.25183 0.26061 0.27087 0.29082 0.30919 0.31405 0.31586 0.31786 0.32047 0.33619 0.33853 0.34330 0.34703 0.34730 0.34762 0.34811 0.34833 0.34850 0.34894 0.34906 0.34925 0.34942 0.34955 0.35066 0.35177 0.35394 0.39705 0.40199 0.41472 0.41520 0.41638 0.41672 0.41759 0.43052 0.45158 0.45217 0.45359 0.45521 0.45668 0.45827 0.45908 0.45985 0.46076 0.46118 0.46360 0.48424 0.79002 0.88907 RFO step: Lambda=-4.42031046D-08. 1 2 0.00157201 0.00000076 0.00000045 0.00000029 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 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 3.64703 3.58235 3.65019 2.37763 2.79049 2.66586 2.73146 2.91865 2.92467 2.07940 2.87796 2.08546 2.85807 2.07697 2.68061 2.67749 2.68998 2.69021 2.67715 2.68156 2.66570 2.07382 2.67064 2.07040 2.66593 2.05909 2.66472 2.06576 2.67017 2.07185 2.66453 2.07174 2.67529 2.07036 2.67042 2.06999 2.66940 2.07060 2.66841 2.07029 2.07012 2.67024 2.07023 2.67539 2.07038 2.06936 2.07055 1.54778 2.03316 2.06705 2.18079 1.83013 1.89165 1.89246 2.04375 1.87116 1.92797 1.83383 1.95596 1.80645 2.01106 1.90879 1.93436 2.19290 2.11774 1.97206 1.90586 1.90030 1.79534 1.98206 1.92736 1.94315 2.07336 2.13004 2.07977 2.12590 2.08248 2.07472 2.08511 2.11767 2.08035 2.10410 2.08933 2.08965 2.09903 2.09468 2.08928 2.09157 2.09073 2.10087 2.10278 2.11334 2.06667 2.10279 2.08600 2.09434 2.10042 2.09076 2.09144 2.09572 2.09181 2.09566 2.10040 2.08619 2.09658 2.11694 2.07126 2.09499 2.10632 2.07801 2.09884 2.08727 2.09751 2.09839 2.09525 2.09187 2.09607 2.09798 2.09201 2.09318 2.07398 2.10541 2.10378 2.08954 2.09728 2.09636 -0.52850 1.66692 -2.52292 0.51299 -1.68320 2.51484 -0.36785 1.79367 -2.29723 2.70626 -1.41541 0.77688 3.06750 -0.04075 -0.00168 -3.10993 -2.93849 0.18925 0.12940 -3.02604 -2.67379 0.43608 1.51237 -1.66095 -0.66448 2.44538 -2.93206 1.22684 -0.97007 -0.86789 -2.99217 1.09411 1.28012 -0.84416 -3.04107 -1.26990 1.87803 2.91759 -0.21767 0.73855 -2.39672 2.04413 -1.10913 -2.11167 1.01825 0.07683 -3.07643 3.13418 0.00827 -0.01356 -3.13946 -3.13344 0.03012 0.01450 -3.10512 3.11908 -0.02924 -0.00872 3.12614 -3.11658 0.05527 0.01158 -3.09976 3.12062 -0.00903 -0.00956 -3.13920 -3.12353 0.05397 0.00642 -3.09927 0.00384 -3.13887 3.12974 -0.01297 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0.00005 0.00014 0.00002 -0.00002 -0.00008 -0.00012 -0.00002 -0.00003 0.00008 0.00007 -0.00005 -0.00003 0.00001 0.00003 0.00002 -0.00004 0.00011 0.00004 0.00005 0.00005 0.00007 0.00007 -0.00002 0.00002 -0.00011 -0.00007 0.00004 0.00001 0.00008 0.00005 -0.00003 0.00001 -0.00003 0.00001 0.00001 0.00005 0.00000 0.00003 0.00000 -0.00004 0.00006 0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00005 -0.00002 0.00019 -0.00002 0.00011 -0.00016 -0.00002 0.00014 -0.00002 0.00003 0.00005 -0.00001 0.00007 -0.00006 0.00004 -0.00002 0.00003 0.00002 0.00001 0.00004 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00003 0.00003 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 0.00004 0.00001 0.00002 0.00001 -0.00009 0.00001 -0.00004 0.00001 0.00019 -0.00004 -0.00014 0.00021 -0.00023 -0.00002 0.00010 -0.00008 0.00007 0.00007 -0.00016 -0.00002 0.00011 0.00000 -0.00012 0.00019 0.00008 -0.00017 -0.00016 0.00000 0.00006 -0.00005 0.00004 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00009 0.00044 0.00031 -0.00010 -0.00022 -0.00021 0.00005 0.00008 -0.00001 -0.00039 -0.00036 -0.00045 -0.00026 0.00003 0.00021 0.00051 0.00082 0.00065 0.00034 0.00017 0.00020 -0.00007 -0.00002 -0.00030 0.00003 -0.00024 0.00111 0.00098 0.00101 0.00147 0.00134 0.00137 0.00131 0.00118 0.00122 -0.00058 -0.00069 -0.00071 -0.00082 -0.00055 -0.00065 -0.00005 -0.00003 0.00014 0.00017 0.00007 0.00010 -0.00010 -0.00018 0.00001 -0.00007 0.00011 -0.00001 0.00000 -0.00012 -0.00010 -0.00014 0.00007 0.00003 0.00010 0.00010 -0.00006 -0.00007 -0.00007 -0.00008 -0.00009 -0.00010 0.00003 0.00001 0.00006 0.00003 -0.00002 -0.00001 0.00006 0.00007 0.00000 -0.00003 0.00012 0.00009 -0.00001 -0.00001 0.00004 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00007 0.00004 0.00008 0.00005 0.00000 0.00003 0.00003 0.00006 0.00002 0.00003 0.00001 0.00003 -0.00001 -0.00003 0.00002 0.00001 -0.00007 -0.00004 -0.00006 -0.00003 0.00007 0.00004 0.00006 0.00003 -0.00001 -0.00006 0.00002 -0.00003 -0.00002 0.00002 -0.00006 -0.00001 3.64722 3.58233 3.65030 2.37747 2.79048 2.66599 2.73144 2.91868 2.92472 2.07939 2.87802 2.08541 2.85811 2.07695 2.68064 2.67750 2.68999 2.69024 2.67718 2.68158 2.66572 2.07384 2.67065 2.07041 2.66596 2.05909 2.66474 2.06579 2.67020 2.07185 2.66454 2.07176 2.67531 2.07038 2.67045 2.07000 2.66943 2.07061 2.66844 2.07030 2.07013 2.67026 2.07025 2.67543 2.07039 2.06938 2.07056 1.54769 2.03317 2.06701 2.18079 1.83032 1.89161 1.89232 2.04396 1.87094 1.92795 1.83393 1.95589 1.80653 2.01113 1.90864 1.93434 2.19301 2.11774 1.97193 1.90605 1.90038 1.79517 1.98190 1.92737 1.94321 2.07331 2.13008 2.07978 2.12593 2.08244 2.07473 2.08514 2.11766 2.08034 2.10410 2.08935 2.08964 2.09901 2.09467 2.08929 2.09156 2.09076 2.10084 2.10278 2.11332 2.06670 2.10279 2.08601 2.09433 2.10044 2.09075 2.09144 2.09572 2.09181 2.09566 2.10041 2.08617 2.09659 2.11694 2.07126 2.09498 2.10632 2.07800 2.09884 2.08726 2.09751 2.09840 2.09526 2.09184 2.09608 2.09797 2.09200 2.09319 2.07398 2.10542 2.10378 2.08953 2.09729 2.09635 -0.52841 1.66736 -2.52260 0.51288 -1.68342 2.51463 -0.36780 1.79375 -2.29724 2.70587 -1.41577 0.77643 3.06724 -0.04071 -0.00147 -3.10942 -2.93767 0.18990 0.12974 -3.02587 -2.67359 0.43601 1.51235 -1.66125 -0.66445 2.44514 -2.93095 1.22782 -0.96906 -0.86642 -2.99084 1.09548 1.28143 -0.84298 -3.03986 -1.27048 1.87734 2.91688 -0.21849 0.73800 -2.39737 2.04408 -1.10916 -2.11153 1.01841 0.07691 -3.07633 3.13408 0.00809 -0.01355 -3.13954 -3.13333 0.03011 0.01450 -3.10524 3.11898 -0.02938 -0.00865 3.12617 -3.11647 0.05537 0.01151 -3.09983 3.12055 -0.00911 -0.00965 -3.13931 -3.12350 0.05397 0.00648 -3.09924 0.00383 -3.13888 3.12980 -0.01290 -0.00579 -3.14083 3.11402 -0.02101 -0.00024 -3.13972 -3.13503 0.00868 -0.00547 -3.13909 3.10666 -0.02695 0.00545 -3.13728 3.13505 -0.00768 0.00089 -3.13360 3.10659 -0.02790 0.00505 3.14019 -3.13543 -0.00029 -0.00407 -3.13921 3.13092 -0.00421 0.00637 -3.14025 -3.13736 -0.00080 -0.00350 -3.14007 3.13002 -0.00655 0.00201 3.13808 -3.13845 -0.00238 -0.00516 -3.14123 3.12932 -0.00676 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000010 0.006362 0.001572 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.173918e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 8 5 6 7 6 7 10 7 8 27 9 28 11 29 12 13 14 15 16 17 18 30 19 31 20 32 21 33 23 34 24 35 22 36 22 37 25 38 25 39 40 26 41 26 42 43 44 1.9299 1.8957 1.9316 1.2582 1.4767 1.4107 1.4454 1.5445 1.5477 1.1004 1.5229 1.1036 1.5124 1.0991 1.4185 1.4169 1.4235 1.4236 1.4167 1.419 1.4106 1.0974 1.4132 1.0956 1.4108 1.0896 1.4101 1.0932 1.413 1.0964 1.41 1.0963 1.4157 1.0956 1.4131 1.0954 1.4126 1.0957 1.4121 1.0956 1.0955 1.413 1.0955 1.4158 1.0956 1.0951 1.0957 -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 = 0.0|-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 5 6 6 7 2 2 2 7 7 8 2 2 2 4 4 9 3 3 4 1 1 1 5 5 11 6 6 12 4 4 14 8 8 16 9 9 18 9 9 19 10 10 20 10 10 21 11 11 23 11 11 24 12 12 22 13 13 22 14 14 25 15 15 25 18 18 19 16 16 26 17 17 26 20 20 21 23 23 24 2 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 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 6 7 10 10 7 8 27 8 27 27 4 9 28 9 28 28 4 5 5 5 11 29 11 29 29 12 13 13 14 15 15 16 17 17 18 30 30 19 31 31 20 32 32 21 33 33 23 34 34 24 35 35 22 36 36 22 37 37 25 38 38 25 39 39 19 40 40 26 41 41 26 42 42 21 43 43 24 44 44 88.6815 116.4917 118.4331 124.9498 104.8587 108.3836 108.4299 117.0983 107.2098 110.4643 105.0705 112.0685 103.5022 115.2251 109.3658 110.8304 125.6439 121.3377 112.9906 109.1978 108.8793 102.8652 113.5639 110.4298 111.3341 118.7948 122.0423 119.1619 121.8051 119.3174 118.8729 119.4678 121.3337 119.1951 120.556 119.7096 119.7284 120.2653 120.0161 119.7066 119.8379 119.7899 120.3711 120.4806 121.0857 118.4116 120.4811 119.5187 119.9966 120.3454 119.7918 119.8309 120.0759 119.8517 120.0724 120.3439 119.5296 120.1254 121.2915 118.6743 120.0341 120.683 119.061 120.2545 119.5915 120.1783 120.2291 120.0491 119.8551 120.0958 120.2054 119.8631 119.9303 118.8306 120.6312 120.5376 119.7216 120.1653 120.1123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 5 7 7 7 10 10 10 6 6 10 10 6 6 7 7 2 2 8 8 27 27 2 2 2 7 7 7 27 27 27 2 2 4 4 28 28 1 1 5 5 29 29 6 6 13 13 6 6 12 12 4 4 15 15 4 4 14 14 8 8 17 17 8 8 16 16 9 9 30 30 9 9 31 31 10 10 32 32 10 10 33 33 11 11 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 41 41 17 17 42 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 7 8 27 4 9 28 2 9 28 2 9 28 3 5 3 5 14 15 14 15 3 4 3 4 3 4 1 11 29 1 11 29 1 11 29 12 13 12 13 12 13 16 17 16 17 16 17 18 30 18 30 19 31 19 31 20 32 20 32 21 33 21 33 23 34 23 34 24 35 24 35 22 36 22 36 22 37 22 37 25 38 25 38 25 39 25 39 26 41 26 41 26 42 26 42 19 40 19 40 18 40 18 40 21 43 21 43 20 43 20 43 24 44 24 44 23 44 23 -30.2807 95.5077 -144.5525 29.3919 -96.4403 144.0895 -21.0764 102.7697 -131.6215 155.0571 -81.0968 44.512 175.755 -2.3346 -0.0963 -178.1859 -168.3633 10.8433 7.4142 -173.3793 -153.1968 24.9856 86.6524 -95.1652 -38.0722 140.1102 -167.9946 70.2928 -55.5808 -49.7262 -171.4388 62.6876 73.3457 -48.367 -174.2405 -72.7596 107.603 167.1656 -12.4718 42.3158 -137.3217 117.1201 -63.5486 -120.99 58.3413 4.4022 -176.2665 179.575 0.4739 -0.7769 -179.8781 -179.533 1.726 0.8309 -177.9102 178.7101 -1.6753 -0.4999 179.1147 -178.5666 3.1667 0.6634 -177.6033 178.7982 -0.5174 -0.5475 -179.8631 -178.9652 3.092 0.3679 -177.5749 0.2201 -179.844 179.3211 -0.743 -0.3317 -179.9541 178.4132 -1.2092 -0.0135 -179.8922 -179.6258 0.4955 -0.3132 -179.857 177.9991 -1.5447 0.3081 -179.7554 179.6205 -0.443 0.0508 -179.5439 177.9927 -1.6019 0.2883 179.9175 -179.6474 -0.0182 -0.2328 -179.8618 179.3873 -0.2417 0.3688 -179.9209 -179.7541 -0.0439 -0.2047 -179.9152 179.3337 -0.3768 0.1156 179.8019 -179.8207 -0.1345 -0.2943 -179.9808 179.3 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 361.7594999999997 AuxInfo=1/0/N:26,22,25,23,24,18,19,20,21,16,17,12,13,14,15,11,9,10,8,5,7,6,1,4,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,25.1/rA:44ClSO1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s2s4;s3s4s5;s1s5;s6;s4;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18s19;s16;s17;s20s21;s23s24;s5;s6;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.324596 0.000000 2.919887 3.829982 0.000000 4.160349 2.635773 2.315617 0.000000 2.686543 1.810804 2.418037 2.452430 0.000000 4.798376 1.845654 3.609132 1.480121 2.684991 0.000000 2.988678 2.670056 1.207521 1.420588 1.525792 2.475511 0.000000 1.801894 2.721437 3.181470 3.416565 1.526390 3.530769 2.537757 0.000000 5.059733 2.709718 4.513346 2.522509 3.516348 1.504318 3.440576 3.769337 0.000000 5.144832 4.013642 2.897697 1.444002 3.835711 2.517661 2.529027 4.711572 3.259867 0.000000 2.695759 3.250814 4.498568 4.731115 2.513589 4.562093 3.869150 1.504355 4.738060 6.102832 0.000000 6.238757 3.330388 5.857376 3.793406 4.573454 2.494566 4.732834 4.769355 1.405955 4.451207 5.436455 0.000000 4.596688 3.641808 4.442699 2.910861 3.849740 2.547109 3.594127 3.677870 1.401199 3.430805 4.796253 2.426129 0.000000 5.111591 5.097977 2.776040 2.475131 4.473523 3.785050 2.980601 5.171797 4.371974 1.407047 6.646286 5.648672 4.157931 0.000000 6.466754 4.597388 4.255483 2.464765 4.890533 2.890671 3.769385 5.826072 3.498268 1.408883 7.129752 4.348543 3.927771 2.438604 0.000000 3.868551 3.587277 5.642833 5.411949 3.494784 4.887177 4.844422 2.509656 4.736915 6.783006 1.402788 5.097801 4.852321 7.477857 7.641862 0.000000 3.069278 4.150435 4.917674 5.613141 3.194733 5.614264 4.528324 2.528071 6.008440 6.968243 1.402899 6.736514 6.104519 7.399920 8.064355 2.428451 0.000000 6.898106 4.543619 6.886929 4.941782 5.635743 3.786270 5.821360 5.518480 2.427573 5.482309 6.086715 1.395965 2.797826 6.539666 5.359253 5.524050 7.456660 0.000000 5.465109 4.778219 5.737825 4.305053 5.070390 3.822348 4.945058 4.613400 2.425251 4.694841 5.526845 2.795811 1.398696 5.309882 5.024846 5.301503 6.895624 2.419354 0.000000 6.405308 6.379131 4.079177 3.746670 5.861236 4.916509 4.366309 6.548550 5.390526 2.421038 8.030781 6.550611 5.132638 1.395499 2.798722 8.831271 8.788164 7.345716 6.118737 0.000000 7.521775 5.991478 5.192442 3.741147 6.183565 4.273580 4.934834 7.072270 4.715956 2.423737 8.431972 5.479520 4.948492 2.801068 1.395981 8.969280 9.350164 6.326547 5.873422 2.415862 0.000000 6.563834 5.152256 6.839594 5.150761 5.847383 4.308269 5.912187 5.454055 2.804806 5.586665 6.128998 2.423441 2.424797 6.399564 5.650940 5.620233 7.530743 1.399530 1.397141 7.160359 6.504347 0.000000 4.976465 4.664062 6.876414 6.723954 4.682138 6.129436 6.115894 3.796448 6.000385 8.121375 2.424266 6.178990 6.187119 8.838130 8.945454 1.397831 2.798857 6.518253 6.528428 10.201470 10.293799 6.687083 0.000000 4.384634 5.109139 6.296301 6.886335 4.463246 6.721987 5.869156 3.807945 7.044601 8.276051 2.423767 7.584079 7.207849 8.772001 9.307902 2.798670 1.397041 8.215844 7.873819 10.163785 10.626248 8.352351 2.421400 0.000000 7.503897 6.764538 5.130154 4.247539 6.599614 5.121587 5.183287 7.389240 5.541343 2.803580 8.835063 6.486338 5.478000 2.428642 2.427190 9.506436 9.678448 7.258692 6.375883 1.398369 1.397702 7.212917 10.868742 11.018746 0.000000 5.187975 5.327503 7.156337 7.368662 5.078714 6.945015 6.550983 4.304435 7.043178 8.787570 2.800167 7.344862 7.245209 9.415684 9.703685 2.423631 2.423720 7.808766 7.718125 10.805389 11.055357 7.987618 1.398196 1.398952 11.561955 0.000000 2.988040 2.429710 2.684779 3.262704 1.121744 3.580244 2.163659 2.193554 4.570641 4.558607 2.708739 5.550988 4.970194 5.098768 5.611460 3.857604 2.870989 6.659106 6.187440 6.461178 6.870847 6.936762 4.822043 4.078546 7.242095 4.914156 0.000000 5.853132 2.436984 4.335295 2.144076 3.564187 1.124695 3.286060 4.578583 2.180592 2.750805 5.507989 2.695664 3.391087 4.146184 2.603907 5.771699 6.487639 4.057435 4.548951 5.084914 3.943722 4.817829 6.923183 7.529111 5.013577 7.722102 4.283010 0.000000 2.365018 2.872712 3.604924 3.317555 2.196519 3.246180 2.845971 1.121473 3.050760 4.506134 2.179673 4.028668 2.729705 5.021368 5.520199 2.628399 3.445591 4.603229 3.528665 6.335804 6.734154 4.395386 4.017825 4.591860 7.091354 4.821023 3.132420 4.351989 0.000000 6.839084 3.287148 6.261142 4.134052 4.833590 2.691077 5.092096 5.254941 2.171158 4.823883 5.784050 1.089252 3.416946 6.139922 4.555691 5.423831 6.988674 2.152334 3.885022 7.028244 5.710224 3.406690 6.379251 7.750383 6.853444 7.484724 5.677495 2.514510 4.688439 0.000000 3.898225 3.845716 3.645410 2.562262 3.552653 2.783868 3.015714 3.364887 2.170485 2.982721 4.688386 3.420576 1.090969 3.403550 3.804191 5.027610 5.884267 3.888606 2.154407 4.444524 4.754409 3.407707 6.414237 7.103017 5.031383 7.331006 4.636590 3.726246 2.538845 4.327764 0.000000 4.314011 5.151035 2.116008 2.718465 4.155913 4.144440 2.678241 4.698339 4.724855 2.181366 6.173542 6.092361 4.348201 1.094524 3.436404 7.130755 6.814670 6.953723 5.495969 2.157494 3.895457 6.703849 8.472482 8.208357 3.415551 8.948572 4.698154 4.712508 4.667545 6.645504 3.417114 0.000000 6.826784 4.233248 4.800765 2.702541 4.926869 2.556953 4.085077 5.910126 3.169284 2.180190 7.073453 3.730971 3.942981 3.431587 1.087864 7.436916 8.051839 4.823367 4.988750 3.886451 2.149132 5.365503 8.674313 9.205626 3.406084 9.485706 5.650393 1.912609 5.582502 3.734452 4.096960 4.347426 0.000000 4.195193 3.459456 5.754086 5.149373 3.672134 4.456225 4.846025 2.715731 4.014376 6.446441 2.168099 4.237509 4.093792 7.214654 7.190256 1.090002 3.418836 4.511722 4.379541 8.513008 8.492171 4.580015 2.157372 3.888655 9.089375 3.409147 4.297634 5.336122 2.378689 4.660458 4.445547 6.981174 6.937482 0.000000 2.771531 4.450317 4.414764 5.524210 3.154245 5.790037 4.271053 2.745406 6.362954 6.792825 2.168363 7.249231 6.417847 7.071557 7.974639 3.419246 1.090879 8.066253 7.333309 8.434387 9.198896 8.106153 3.889675 2.157847 9.409655 3.410415 2.588509 6.648769 3.805561 7.510225 6.032505 6.394199 8.074074 4.324096 0.000000 7.881893 5.268257 7.902260 5.904447 6.526466 4.650170 6.803480 6.425259 3.414183 6.434595 6.838054 2.156205 3.887144 7.544267 6.174472 6.121513 8.184472 1.089318 3.406712 8.302850 7.092130 2.160383 6.955029 8.820460 8.108161 8.278184 7.498580 4.756664 5.547793 2.474521 4.977905 8.003129 5.522359 5.098888 8.865891 0.000000 5.530371 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2.826198 6.916680 5.083449 5.420859 7.287982 0.000000 5.183062 5.023586 5.853629 4.329311 5.074026 3.864530 4.977529 4.505298 2.454215 4.772211 5.457149 2.820474 1.413242 5.868494 4.608347 5.270860 6.841558 2.444780 0.000000 6.855036 6.400478 4.173899 3.787869 5.933474 4.953603 4.417000 6.847215 5.646589 2.452512 8.298199 6.790738 5.567342 1.410750 2.812913 9.190033 8.960530 7.708646 6.657539 0.000000 7.530586 6.072027 5.345301 3.772341 6.237479 4.260442 4.988719 7.033626 4.582234 2.459993 8.415567 5.352848 4.719985 2.826431 1.410112 8.981250 9.343006 6.135785 5.593212 2.431674 0.000000 6.283884 5.382488 6.961476 5.190427 5.853870 4.363761 5.951633 5.309310 2.841255 5.672267 6.008347 2.448613 2.451934 6.905625 5.282324 5.532077 7.420673 1.415705 1.413123 7.655307 6.247717 0.000000 5.012890 4.877987 7.080722 6.853484 4.832813 6.214637 6.289517 3.834394 6.016733 8.261995 2.456493 6.128255 6.232298 9.181514 8.926707 1.412992 2.825714 6.430900 6.528306 10.540276 10.322676 6.624343 0.000000 4.608913 5.040143 6.387542 6.889624 4.461970 6.646193 5.925727 3.847972 6.948992 8.304749 2.454268 7.425558 7.189435 8.928423 9.273835 2.822493 1.410009 8.066679 7.849025 10.338321 10.637069 8.265447 2.446356 0.000000 7.746672 6.821336 5.274796 4.297775 6.678094 5.146500 5.251939 7.539100 5.636478 2.852818 8.980440 6.576257 5.622612 2.460836 2.452439 9.711436 9.781991 7.389261 6.556262 1.412586 1.412059 7.385625 11.071533 11.131300 0.000000 5.321520 5.396373 7.310498 7.443515 5.164771 6.956745 6.674839 4.351344 7.011123 8.878818 2.839183 7.244677 7.269828 9.665943 9.689569 2.448011 2.449714 7.696294 7.718653 11.062628 11.084558 7.923329 1.413029 1.415755 11.723932 0.000000 3.145973 2.474554 2.617991 3.278341 1.100372 3.597162 2.145209 2.190186 4.560473 4.570841 2.742644 5.561116 4.943832 5.027602 5.735626 4.008221 2.790972 6.666861 6.161611 6.428689 6.993910 6.929291 4.979111 4.061562 7.303427 5.003415 0.000000 5.878266 2.438106 4.349181 2.116408 3.555465 1.103578 3.245694 4.488774 2.175448 2.686500 5.452085 2.732386 3.382475 4.008788 2.664614 5.845625 6.356159 4.103391 4.562385 4.953088 3.957586 4.855463 7.002433 7.433189 4.950262 7.720873 4.328414 0.000000 2.424288 2.932428 3.810508 3.298070 2.188782 3.104483 2.931580 1.099083 2.850439 4.547028 2.169081 3.777264 2.631752 5.432841 5.276370 2.619027 3.466587 4.373452 3.431238 6.721441 6.600015 4.229802 4.030102 4.622953 7.241645 4.850794 3.098466 4.181822 0.000000 6.727226 3.343066 6.330895 4.162944 4.814283 2.722837 5.095778 5.071615 2.181637 4.861714 5.608354 1.097420 3.440262 6.278981 4.477888 5.349944 6.757677 2.174747 3.917864 7.156118 5.658968 3.441276 6.307559 7.538453 6.910822 7.342757 5.698298 2.569181 4.417061 0.000000 3.747456 4.067058 3.749809 2.555661 3.561589 2.794171 3.035940 3.352173 2.181960 3.027431 4.716477 3.440671 1.095609 3.932518 3.418264 5.114814 5.906879 3.921525 2.175367 4.911315 4.519120 3.441268 6.520950 7.156214 5.175641 7.422800 4.603823 3.695532 2.577088 4.349496 0.000000 5.047127 5.137829 2.091482 2.741413 4.212619 4.193339 2.690177 5.180030 5.119304 2.180541 6.574886 6.449226 5.041736 1.089625 3.440944 7.651403 7.050383 7.487744 6.317317 2.175293 3.916018 7.435810 8.947368 8.436389 3.446060 9.296804 4.526255 4.533577 5.328047 6.827312 4.220049 0.000000 6.552089 4.391576 4.943779 2.715843 4.954765 2.499612 4.120393 5.620756 2.594877 2.197413 6.851423 3.218738 3.121560 3.452494 1.093155 7.206876 7.907279 4.127628 4.052557 3.905290 2.156450 4.486144 8.496096 9.096344 3.429237 9.361548 5.857971 2.189504 5.055470 3.515433 3.332777 4.360184 0.000000 4.098147 3.865171 6.001828 5.331864 3.879709 4.625009 5.062431 2.725158 4.085278 6.634607 2.177064 4.246785 4.146538 7.667614 7.139849 1.096375 3.438884 4.449307 4.351150 8.944015 8.502193 4.498875 2.178897 3.918858 9.330561 3.441246 4.491084 5.498039 2.347758 4.681736 4.551333 7.609110 6.649971 0.000000 3.139808 4.250992 4.428182 5.438205 3.016607 5.616343 4.234904 2.771854 6.196838 6.751322 2.182068 7.038987 6.337754 7.137474 7.909398 3.440002 1.096316 7.883660 7.264162 8.534727 9.186612 7.986829 3.921605 2.174383 9.476666 3.441460 2.367721 6.453580 3.833800 7.248277 6.022739 6.509271 7.959026 4.345580 0.000000 7.658756 5.426619 8.012106 5.950359 6.528484 4.706346 6.836934 6.244454 3.447234 6.508473 6.660687 2.174562 3.921775 7.894340 5.934554 5.990804 7.988460 1.095589 3.439178 8.642285 6.917430 2.181505 6.831033 8.636099 8.231187 8.126400 7.515820 4.815587 5.307106 2.500194 5.017062 8.497459 4.911548 5.012891 8.659289 0.000000 5.215043 5.885764 6.170069 4.957898 5.650654 4.743200 5.466941 4.926072 3.442794 5.287460 5.900560 3.915830 2.173275 6.200808 5.195539 5.750782 7.254488 3.439747 1.095392 6.912625 6.040243 2.179585 6.996665 8.274239 6.858401 8.167041 6.705523 5.499417 3.885859 5.013233 2.496152 6.590764 4.795818 4.860427 7.636666 4.347961 0.000000 7.314540 7.247168 4.570977 4.665305 6.605871 5.927723 5.066360 7.521917 6.661959 3.437678 8.967115 7.848245 6.508941 2.161997 3.908567 9.948344 9.522640 8.760170 7.585178 1.095714 3.428810 8.648237 11.287185 10.911174 2.178388 11.726908 6.981768 5.963683 7.488664 8.221023 5.759731 2.487524 5.000945 9.768186 8.995414 9.711233 7.752247 0.000000 8.413029 6.721310 6.385841 4.640247 7.085459 4.868830 5.936374 7.818821 4.989370 3.445412 9.156238 5.510486 5.170874 3.921886 2.165510 9.597206 10.154335 6.147311 5.845629 3.430181 1.095550 6.305852 10.917723 11.408925 2.180139 11.759876 7.890348 4.439890 7.288346 5.769527 5.148736 5.011463 2.462529 9.031135 10.073963 6.805472 6.310872 4.343117 0.000000 7.044978 6.424000 7.957413 6.258187 6.860855 5.459177 6.987082 6.187153 3.936714 6.685293 6.784091 3.441729 3.444856 7.876241 6.234779 6.168722 8.202270 2.182533 2.180752 8.556732 7.092453 1.095460 7.151975 8.963579 8.224547 8.505178 7.925735 5.929130 5.095612 4.346059 4.345413 8.415140 5.440902 5.090920 8.825187 2.515378 2.514418 9.530379 7.057825 0.000000 5.902760 5.561709 8.009625 7.572263 5.731150 6.791399 7.148381 4.705960 6.410275 8.950008 3.446666 6.302719 6.629143 9.955691 9.485970 2.176669 3.921229 6.406955 6.726146 11.281825 10.874742 6.617542 1.095520 3.440815 11.714768 2.179289 5.972138 7.526032 4.706296 6.462618 7.052099 9.801766 8.953855 2.506493 5.017083 6.653147 7.195194 12.077834 11.386858 7.010053 0.000000 5.285492 5.819211 6.900795 7.635436 5.174019 7.487849 6.577556 4.728069 7.914483 9.025174 3.445482 8.428804 8.174493 9.542754 10.065639 3.918054 2.174137 9.124276 8.889285 10.949642 11.405738 9.341126 3.439310 1.095599 11.820144 2.180029 4.579821 8.233683 5.593690 8.493559 8.075611 8.965060 9.951995 5.014426 2.501035 9.692480 9.298416 11.452072 12.218038 10.052514 4.346794 0.000000 8.755762 7.898057 6.278351 5.392790 7.767113 6.209825 6.326685 8.617520 6.642215 3.947875 10.067077 7.510712 6.588903 3.452630 3.445758 10.790934 10.865118 8.249929 7.421873 2.184225 2.182753 8.214739 12.155622 12.219342 1.095058 12.816998 8.373206 5.955574 8.304440 7.833097 6.154948 4.350062 4.330376 10.388221 10.540302 9.047009 7.661883 2.518959 2.520455 8.989103 12.786752 12.899391 0.000000 6.364347 6.357292 8.368556 8.505626 6.225034 7.969626 7.744977 5.447011 8.008540 9.945329 3.934869 8.141617 8.298131 10.740304 10.735309 3.441747 3.442087 8.535161 8.683239 12.138724 12.135576 8.797774 2.180171 2.182058 12.794042 1.095686 6.008423 8.687110 5.925315 8.179909 8.490740 10.363931 10.376213 4.347466 4.345364 8.873170 9.128290 12.801164 12.791932 9.317773 2.512955 2.512110 13.888028 0.000000 0.2890187 0.1271326 0.1047187 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= 298 298 298 298 298 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 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 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= 20100 NPrTT= 101174 LenC2= 17079 LenP2D= 52060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 7.88D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 298 298 298 298 298 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1835.32598607226 -1835.22985298153 0.096133090726 -1835.55342719686 -0.323574215327 -1835.56413854556 -0.010711348702 -1835.74480855495 -0.180670009385 -1835.74989284594 -0.005084290992 -1835.75145060948 -0.001557763539 -1835.75168249082 -0.000231881340 -1835.75169840687 -0.000015916050 -1835.75171118171 -0.000012774843 -1835.75171692640 -0.000005744687 -1835.75171408370 0.000002842697 -1835.75172037061 -0.000006286911 -1835.75172074160 -0.000000370991 -1835.75172075044 -0.000000008839 -1835.75172075095 -0.000000000510 -1835.75172075092 0.000000000039 -1835.75172075100 -0.000000000084 -1835.75172075 18 1.829648876674e+03 -9.467303358480e+03 3.224622129118e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 402653184 MDV= 402453067 LenX= 402453067 LenY= 402355282 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.75658810e-01 1.55790583e+00 -3.92920344e-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 17 16 8 7 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 -0.003486785 -0.027424129 0.035691322 -0.024070813 0.016966758 -0.040895655 0.007185384 -0.068643045 0.024851745 0.001332335 0.009531791 -0.000877655 -0.001204351 -0.015234873 -0.002188331 0.018204460 -0.010197866 -0.000745658 0.008871149 0.053671386 -0.029829955 -0.000112566 0.023012931 -0.001954210 0.010468634 0.000031419 -0.002695847 -0.016901961 0.002534601 -0.003125716 0.005828514 0.004580584 0.003102231 0.001312559 0.000591385 -0.003730696 0.000489976 -0.007825356 0.004258442 -0.007545293 -0.008464570 0.009057899 -0.002905421 0.002806018 -0.002406211 0.003723379 0.004485655 0.001586981 0.000460609 -0.006885862 -0.003373273 -0.001190061 0.009493189 -0.004904750 -0.000286672 -0.001914032 0.010014813 0.003716133 -0.005908295 0.005646843 0.007029108 0.005938125 -0.005450747 -0.000370850 0.008923062 0.006806343 -0.003531451 0.009942688 -0.000678773 -0.004927032 -0.008062455 -0.002430176 0.010367606 -0.002519477 0.001945725 -0.010066555 0.003412777 -0.002452584 0.005868369 0.007919336 0.008078487 -0.011445334 -0.002355624 0.008978046 -0.005181746 -0.008124468 -0.009276323 -0.000036357 -0.000321109 -0.005526065 0.001192647 -0.003241047 0.000123537 0.002342160 0.002703188 -0.002509588 0.000540264 0.002784434 -0.001790047 0.003400118 0.001896911 0.001057705 0.001249165 -0.002908018 0.001264558 -0.000131642 0.004076633 -0.001673713 0.000248103 -0.000521855 0.003887244 0.000635943 -0.002264245 0.002426182 0.002554122 0.002227438 -0.001993917 0.000106512 0.003686895 0.002802465 -0.001514409 0.004330230 -0.000004335 -0.002993836 -0.003154411 -0.000930839 0.005352886 -0.000753788 0.000793612 -0.004577004 0.001177090 -0.000929112 0.068643045 0.011624504 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1835.77722420799 -1835.77724953934 -0.000025331356 -1835.77724456587 0.000004973478 -1835.77725169034 -0.000007124472 -1835.77724877719 0.000002913146 -1835.77725313708 -0.000004359890 -1835.77725324156 -0.000000104478 -1835.77725324604 -0.000000004479 -1835.77725324640 -0.000000000357 -1835.77725324652 -0.000000000125 -1835.77725324655 -0.000000000029 -1835.77725325 11 1.828305941579e+03 -9.393098412986e+03 3.188290271386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 402653184 MDV= 402453067 LenX= 402453067 LenY= 402355282 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V -100.678222 -88.103010 -18.757063 -14.068306 -10.024186 -9.996463 -9.977013 -9.964673 -9.962829 -9.938364 -9.928232 -9.924752 -9.924221 -9.922761 -9.922312 -9.921758 -9.914980 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0.116168 0.120806 0.125531 0.129138 0.130438 0.130616 0.135938 0.138783 0.143673 0.148913 0.149450 0.154068 0.164240 0.170001 0.179038 0.187105 0.193062 0.200467 0.207784 0.209728 0.216523 0.222165 0.228227 0.235043 0.243546 0.247390 0.251812 0.256090 0.265236 0.272728 0.277342 0.281750 0.284910 0.287619 0.294870 0.299302 0.301459 0.309905 0.317571 0.320056 0.327991 0.329984 0.333820 0.335670 0.340120 0.346374 0.348184 0.352503 0.354888 0.356625 0.362231 0.364054 0.365446 0.368844 0.370802 0.373815 0.379596 0.389768 0.392561 0.397491 0.399396 0.402691 0.406217 0.409860 0.412607 0.417245 0.423317 0.427285 0.429756 0.433022 0.448034 0.450700 0.456258 0.460862 0.467485 0.475105 0.476705 0.481944 0.487752 0.497764 0.506506 0.512971 0.522821 0.547878 0.553566 0.563355 0.567383 0.582486 0.589646 0.600618 0.602162 0.607573 0.616342 0.619018 0.620261 0.626151 0.636472 0.648246 0.652081 0.657472 0.660748 0.674760 0.685279 0.695362 0.704511 0.710610 0.711429 0.720741 0.727182 0.735840 0.764423 0.785434 0.799573 0.813691 0.831042 0.868048 0.882753 0.895239 0.901104 0.907410 0.918620 0.920863 0.926170 0.932104 0.946617 0.956002 0.967011 0.983872 0.993556 0.996498 1.010466 1.013825 1.019229 1.031253 1.040938 1.051053 1.079937 1.095879 1.104511 1.113841 1.128763 1.151461 1.162085 1.174459 1.211492 1.229029 1.234485 1.262294 1.285123 1.309687 1.323246 1.345339 1.385324 1.407264 1.427817 1.494206 1.500644 1.511065 1.568337 1.731504 5.151916 5.169954 5.239147 5.928877 5.945385 5.952552 7.467066 8.748306 22.282924 22.303377 22.318895 22.454355 22.510718 22.532092 22.539596 22.548590 22.556261 22.559648 22.596085 22.610061 22.630684 22.637545 22.651146 22.670115 22.674174 22.684899 22.694001 22.764379 22.769977 22.773570 31.531352 41.554205 191.717899 217.627785 137.017031 121.095989 29.116524 22.045293 15.956649 15.958111 15.957572 15.955646 15.957172 15.954898 15.954820 15.954760 15.955830 15.955894 15.955669 15.954485 15.954762 15.955905 15.954736 15.956217 15.954207 15.955420 15.955553 15.955542 15.955965 15.954069 21.398526 18.393110 20.480028 20.497317 20.497591 17.454258 17.458709 17.473969 2.434912 2.050824 1.600032 1.522971 1.522302 1.709898 2.039734 1.838677 2.008559 1.608040 1.613143 1.622161 1.747090 1.839747 1.938204 1.823613 1.521214 1.455284 1.484625 1.474026 1.582021 1.504571 1.411873 1.149989 1.198277 1.093531 1.208541 1.408858 1.396146 1.348917 1.466429 1.413266 1.353857 1.455943 1.274857 1.370096 1.227416 1.372906 1.388494 1.301102 1.830253 1.511742 1.520015 1.286976 1.417021 1.176110 1.266652 1.316012 1.436874 1.404641 1.491774 1.732709 1.400073 1.462636 1.590457 2.014992 2.163298 1.267820 1.378133 1.175142 1.242060 1.620211 1.976436 2.086530 1.650036 1.884337 1.791152 1.794088 1.440740 1.398153 1.419211 1.784127 1.987940 2.050417 2.051265 1.591208 1.525712 1.244535 1.215731 1.688096 1.448457 1.540498 1.476963 1.720757 1.491239 1.237041 1.168649 1.317312 1.242791 1.239539 1.258135 1.242764 1.518502 1.615643 1.290053 1.619820 1.385728 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2.846446 2.949165 2.965294 2.951254 3.074912 3.024576 3.084654 3.095431 3.030243 2.908506 3.112867 3.004969 3.020789 2.940557 2.912714 2.798316 2.780522 2.636384 2.599350 2.609590 2.742183 3.112812 2.823234 2.764259 3.053937 2.800915 2.734202 3.113808 2.862210 2.964965 2.969961 2.966150 3.031406 2.985138 4.111593 5.093856 13.884794 13.848930 13.859072 16.518630 16.535671 16.554746 29.765204 34.785178 57.408335 57.408086 57.407148 57.408224 57.409381 57.408394 57.406959 57.406197 57.406240 57.407677 57.401366 57.402357 57.391481 57.392658 57.391789 57.396320 57.392738 57.392504 57.394109 57.381857 57.381268 57.382072 80.070430 105.843301 495.285209 561.802985 1.828305941579D+03 PT13535.600S 2018-04-12T16:14:50.000+02:00 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 Cl S O N 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 0.028613 0.320228 -0.164360 -0.260982 -0.672976 -0.723850 0.276177 -0.730920 0.596418 0.485079 0.629527 -0.382933 -0.381750 -0.347160 -0.361107 -0.425157 -0.352646 -0.228235 -0.250434 -0.238681 -0.236299 -0.242302 -0.226111 -0.238038 -0.250018 -0.241919 0.345949 0.287334 0.350943 0.240817 0.265942 0.298651 0.220727 0.249154 0.257690 0.233146 0.238355 0.232985 0.230007 0.237282 0.231414 0.231138 0.234319 0.233985 0.00000 -9.99646 -9.97701 -9.96467 -9.96283 -9.93836 -9.92823 -9.92475 -9.92422 -9.92276 -9.92231 -9.92176 -9.91498 -9.91481 -9.91419 -9.91399 -9.91394 -9.91387 -9.91276 -9.90942 -9.90803 -9.90367 -9.15681 -7.70375 -6.98247 -6.96910 -6.96887 -5.72680 -5.72343 -5.71213 -0.97326 -0.89766 -0.80412 -0.79674 -0.78297 -0.76744 -0.73878 -0.71779 -0.69310 -0.69227 -0.68304 -0.68180 -0.67695 -0.66190 -0.61689 -0.59059 -0.57712 -0.56626 -0.55749 -0.55447 -0.53940 -0.52817 -0.51139 -0.49002 -0.47638 -0.47241 -0.45089 -0.44293 -0.43658 -0.42361 -0.41982 -0.41101 -0.40823 -0.40418 -0.39744 -0.39385 -0.38906 -0.38472 -0.38254 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-0.00309 0.00774 -0.00062 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97451 1.01138 1.08440 0.93043 1.80271 1.79635 1.78795 0.22770 0.22826 0.22922 0.91847 0.83685 0.72652 0.97772 0.84499 0.70390 0.74110 1.22725 0.97907 1.00673 1.08313 0.87907 1.79322 1.80229 1.79829 0.21209 0.21042 0.21147 0.62781 0.74734 0.69071 0.45738 0.67017 0.60610 1.13253 0.85913 0.97656 0.86279 1.31541 1.03458 1.02521 0.42149 0.23745 0.34497 1.15919 0.83099 0.81560 0.74560 0.96370 0.99118 1.12332 0.11268 0.12927 0.33972 1.17441 0.81385 0.71077 0.81651 0.89778 0.88205 0.81443 0.17646 0.24086 0.10741 1.17441 0.81397 0.70719 0.91909 0.84199 0.82466 0.89988 0.23969 0.10388 0.19703 1.17454 0.81397 0.78779 0.22821 0.87305 0.83604 0.76683 0.06516 0.04556 0.13651 1.17455 0.81372 0.71979 0.88492 0.91567 0.86895 0.74139 0.13076 0.28293 0.08381 1.17440 0.81395 0.75579 0.35472 0.77920 0.89370 0.91178 0.21715 -0.20355 -0.25522 1.17440 0.81408 0.76443 0.31148 0.79411 0.94336 0.83003 -0.10652 -0.14902 0.18314 1.17438 0.81394 0.75549 0.36078 0.87440 0.92318 0.79137 -0.20248 -0.27247 0.13917 1.17438 0.81406 0.75050 0.56059 0.76380 0.91233 0.93872 0.23832 0.02620 0.20540 1.17437 0.81401 0.75148 0.55824 0.75913 0.94671 0.91153 0.23347 0.14442 0.07360 1.17435 0.81405 0.75185 0.56282 0.94132 0.91156 0.77248 0.05093 0.14848 0.22280 1.17433 0.81406 0.75009 0.53842 0.91863 0.91624 0.79677 0.01151 0.16128 0.26186 1.17441 0.81402 0.75453 0.56427 0.91458 0.92131 0.77105 0.13690 0.14293 0.23330 1.17438 0.81403 0.75270 0.54780 0.90716 0.93755 0.76899 0.04498 0.19141 0.21074 1.17442 0.81414 0.75564 0.53180 0.75026 0.93509 0.91778 0.24271 0.12048 -0.01784 1.17442 0.81411 0.75538 0.53674 0.74797 0.91150 0.94429 0.24229 -0.04165 0.16429 1.17442 0.81410 0.75544 0.53961 0.91551 0.92280 0.76493 -0.01562 0.11888 0.23683 1.17441 0.81411 0.75425 0.53822 0.92058 0.91755 0.76821 0.06143 0.07384 0.22537 1.17443 0.81416 0.75601 0.54153 0.74982 0.93248 0.91833 0.24145 0.09329 0.01561 1.17442 0.81415 0.75615 0.51941 0.90017 0.93667 0.76789 0.00739 0.12478 0.21641 1.17441 0.81414 0.75560 0.52939 0.91083 0.92595 0.76839 0.06882 0.05262 0.23420 1.17441 0.81416 0.75467 0.53287 0.93807 0.89698 0.77249 0.14063 -0.00146 0.22519 1.17443 0.81416 0.75678 0.53517 0.92341 0.91013 0.76518 0.14624 -0.01817 0.22971 0.50784 0.16578 0.51007 0.17495 0.51275 0.15442 0.51527 0.24622 0.51364 0.20950 0.50576 0.18489 0.51726 0.23172 0.51502 0.24603 0.51464 0.23719 0.51548 0.25322 0.51500 0.24720 0.51554 0.25514 0.51605 0.25673 0.51515 0.24964 0.51570 0.25524 0.51564 0.25533 0.51556 0.25330 0.51554 0.25295 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 Cl S O N 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 -0.049236 0.256377 -0.210132 -0.211257 -0.634533 -0.721793 0.272319 -0.616492 0.558075 0.440523 0.642240 -0.384300 -0.366970 -0.350637 -0.343185 -0.427309 -0.349729 -0.224490 -0.249339 -0.226901 -0.247962 -0.237093 -0.217440 -0.234344 -0.248006 -0.237044 0.326378 0.314981 0.332834 0.238506 0.276858 0.309351 0.251017 0.238950 0.248171 0.231305 0.237803 0.229315 0.227227 0.235219 0.229061 0.229031 0.231144 0.231508 0.00000 2.10442413e-01 1.78923221e+00 -7.09344745e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5349 4.5478 -1.8030 4.9213 -146.2187 -157.3469 -170.0068 0.0792 5.1957 4.1515 11.6388 0.5106 -12.1494 0.0792 5.1957 4.1515 20.4536 94.7469 -5.2281 12.3699 -13.3769 -35.5154 34.2360 36.2547 -7.1860 -22.1664 -8335.1542 -3348.7735 -1278.5204 116.5019 237.6612 215.5088 35.5443 11.7945 16.4238 -2027.2759 -1975.8517 -782.6375 -32.9161 55.5355 121.7971 0 -1835.7772532 5.597E-9 1.916E-5 8.6531272,0.3796173,-9.0327445,0.0588946,3.8628414,3.0865135 C01 [X(C22H18Cl1N1O1S1)] 0.2104424 1.7892322 -0.7093447 @ 0.000003433 -0.000007198 0.000033484 -0.000028745 0.000001733 -0.000011120 -0.000026704 0.000078800 -0.000044695 0.000035576 0.000048941 -0.000027413 0.000017254 0.000033684 -0.000021697 0.000007437 -0.000034281 -0.000012359 0.000001212 -0.000139536 0.000079267 0.000002187 0.000006076 -0.000000124 0.000002024 0.000011884 0.000012839 -0.000017700 -0.000007331 0.000014545 0.000003572 -0.000007813 -0.000012668 -0.000003101 -0.000002722 -0.000006476 -0.000002451 -0.000003227 0.000005540 -0.000008519 -0.000007369 -0.000008276 0.000009112 0.000010612 -0.000006517 0.000001823 0.000005012 0.000002503 0.000000150 -0.000002569 0.000003614 -0.000003788 0.000006844 -0.000002619 -0.000001724 -0.000002306 0.000001976 0.000006683 -0.000000373 -0.000000498 -0.000001382 0.000011743 -0.000006251 -0.000004081 0.000009335 -0.000000982 -0.000004689 0.000000399 -0.000002271 0.000000520 -0.000014577 -0.000002871 0.000008624 -0.000000004 0.000006756 -0.000007633 0.000001179 -0.000002080 0.000012082 0.000000252 -0.000004895 -0.000002735 -0.000004835 0.000014776 -0.000002348 -0.000008250 0.000001390 -0.000000085 0.000001975 -0.000007851 -0.000001597 0.000001185 0.000002273 0.000009675 0.000005339 0.000004073 -0.000004886 0.000008751 -0.000003534 -0.000000409 -0.000001057 0.000001525 0.000004174 -0.000008934 0.000000984 -0.000004638 0.000004691 -0.000003881 -0.000001407 0.000000075 0.000001694 0.000004760 0.000002647 0.000000756 0.000000210 0.000006233 -0.000001178 -0.000004007 0.000005236 0.000000123 -0.000001350 -0.000000215 -0.000000700 -0.000000459 -0.000009111 0.000001620 0.000008443 0.000004572 0.000001120 -0.000004509 -0.000005489 0.000000094 361.7594999999997 AuxInfo=1/0/N:26,22,25,23,24,18,19,20,21,16,17,12,13,14,15,11,9,10,8,5,7,6,1,4,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,25.1/rA:44ClSO1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s2s4;s3s4s5;s1s5;s6;s4;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18s19;s16;s17;s20s21;s23s24;s5;s6;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000290166 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H18ClNOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 361.7594999999997 0 1 AuxInfo=1/0/N:26,22,25,23,24,18,19,20,21,16,17,12,13,14,15,11,9,10,8,5,7,6,1,4,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,25.1/rA:44ClSO1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s2s4;s3s4s5;s1s5;s6;s4;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18s19;s16;s17;s20s21;s23s24;s5;s6;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14399.inp" -scrdir="/scratch/" chk=000290166-Freq.chk nprocshared=4 mem=3GB #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 000290166 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 35 32 16 14 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 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000258 0.000061 0.084690 0.025882 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.439599e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2540.7249201974 312 720 312 99 99 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 0 361.7594999999997 AuxInfo=1/0/N:26,22,25,23,24,18,19,20,21,16,17,12,13,14,15,11,9,10,8,5,7,6,1,4,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,25.1/rA:44ClSO1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s2s4;s3s4s5;s1s5;s6;s4;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18s19;s16;s17;s20s21;s23s24;s5;s6;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.549878 0.000000 3.246258 3.903369 0.000000 4.255464 2.719348 2.375251 0.000000 2.843277 1.895696 2.447401 2.465267 0.000000 4.811881 1.931595 3.652662 1.476665 2.675108 0.000000 3.209422 2.735092 1.258188 1.410710 1.544485 2.455422 0.000000 1.929923 2.799913 3.363399 3.427764 1.547667 3.450085 2.637879 0.000000 4.933850 2.874182 4.593385 2.533131 3.498029 1.522948 3.442547 3.631323 0.000000 5.280694 4.062904 2.976368 1.445428 3.856073 2.510445 2.532899 4.765672 3.299978 0.000000 2.810869 3.322569 4.649460 4.763510 2.560122 4.517760 3.967093 1.512427 4.640408 6.163804 0.000000 6.085090 3.467986 5.944550 3.822084 4.561739 2.532332 4.746145 4.596669 1.418517 4.500887 5.285054 0.000000 4.397504 3.866457 4.543932 2.920101 3.846708 2.572258 3.612364 3.584586 1.416865 3.488281 4.749827 2.445078 0.000000 5.575681 5.116555 2.831457 2.506852 4.530090 3.824855 3.008146 5.480091 4.653682 1.423475 6.913253 5.906009 4.633076 0.000000 6.390330 4.692924 4.384356 2.476083 4.921319 2.856247 3.799386 5.709578 3.261945 1.423596 7.052151 4.151946 3.553502 2.451515 0.000000 3.865224 3.847012 5.855118 5.539521 3.651509 4.969677 5.020733 2.530317 4.738804 6.923430 1.416686 5.034379 4.874533 7.847391 7.597149 0.000000 3.331145 4.051443 4.998584 5.586714 3.147719 5.501377 4.560135 2.556005 5.879165 6.976930 1.419021 6.552830 6.053192 7.552658 8.004216 2.445776 0.000000 6.675478 4.723925 6.996171 4.981983 5.635462 3.838179 5.852165 5.346620 2.456948 5.554772 5.929926 1.410628 2.826199 6.916680 5.083449 5.420860 7.287983 0.000000 5.183062 5.023587 5.853629 4.329312 5.074026 3.864530 4.977529 4.505298 2.454216 4.772211 5.457149 2.820475 1.413243 5.868494 4.608348 5.270861 6.841559 2.444781 0.000000 6.855036 6.400478 4.173899 3.787869 5.933474 4.953603 4.416999 6.847214 5.646588 2.452512 8.298199 6.790737 5.567342 1.410750 2.812913 9.190032 8.960530 7.708646 6.657538 0.000000 7.530586 6.072027 5.345301 3.772341 6.237478 4.260442 4.988719 7.033626 4.582234 2.459993 8.415567 5.352848 4.719986 2.826431 1.410112 8.981250 9.343006 6.135785 5.593213 2.431674 0.000000 6.283884 5.382488 6.961476 5.190427 5.853869 4.363760 5.951633 5.309309 2.841255 5.672267 6.008347 2.448613 2.451934 6.905624 5.282324 5.532077 7.420673 1.415705 1.413123 7.655307 6.247717 0.000000 5.012890 4.877987 7.080722 6.853484 4.832813 6.214637 6.289518 3.834394 6.016733 8.261995 2.456493 6.128256 6.232298 9.181514 8.926708 1.412992 2.825714 6.430901 6.528307 10.540275 10.322677 6.624344 0.000000 4.608913 5.040143 6.387542 6.889624 4.461970 6.646192 5.925728 3.847973 6.948992 8.304750 2.454268 7.425559 7.189435 8.928423 9.273835 2.822493 1.410009 8.066680 7.849026 10.338321 10.637070 8.265447 2.446356 0.000000 7.746672 6.821336 5.274796 4.297775 6.678094 5.146501 5.251939 7.539100 5.636478 2.852818 8.980440 6.576257 5.622612 2.460836 2.452439 9.711436 9.781991 7.389260 6.556261 1.412586 1.412059 7.385624 11.071533 11.131300 0.000000 5.321520 5.396373 7.310497 7.443515 5.164772 6.956744 6.674839 4.351344 7.011123 8.878818 2.839183 7.244677 7.269827 9.665943 9.689569 2.448010 2.449714 7.696294 7.718653 11.062628 11.084558 7.923329 1.413028 1.415755 11.723932 0.000000 3.145973 2.474554 2.617991 3.278341 1.100373 3.597162 2.145210 2.190186 4.560473 4.570842 2.742644 5.561116 4.943832 5.027602 5.735626 4.008221 2.790972 6.666861 6.161612 6.428689 6.993911 6.929291 4.979111 4.061562 7.303428 5.003415 0.000000 5.878266 2.438106 4.349180 2.116408 3.555465 1.103578 3.245694 4.488774 2.175448 2.686500 5.452086 2.732386 3.382476 4.008788 2.664614 5.845625 6.356159 4.103391 4.562386 4.953088 3.957586 4.855463 7.002434 7.433189 4.950262 7.720873 4.328414 0.000000 2.424287 2.932429 3.810508 3.298070 2.188782 3.104483 2.931581 1.099083 2.850439 4.547028 2.169081 3.777265 2.631752 5.432841 5.276371 2.619027 3.466588 4.373452 3.431238 6.721441 6.600015 4.229802 4.030102 4.622953 7.241645 4.850793 3.098466 4.181822 0.000000 6.727226 3.343066 6.330896 4.162944 4.814283 2.722838 5.095779 5.071615 2.181637 4.861715 5.608354 1.097420 3.440262 6.278981 4.477888 5.349945 6.757678 2.174746 3.917865 7.156118 5.658968 3.441275 6.307560 7.538453 6.910822 7.342758 5.698299 2.569181 4.417061 0.000000 3.747456 4.067058 3.749809 2.555661 3.561589 2.794171 3.035941 3.352172 2.181960 3.027431 4.716477 3.440671 1.095608 3.932519 3.418264 5.114814 5.906879 3.921525 2.175367 4.911315 4.519120 3.441268 6.520950 7.156214 5.175641 7.422800 4.603823 3.695532 2.577088 4.349496 0.000000 5.047127 5.137828 2.091482 2.741412 4.212618 4.193339 2.690176 5.180030 5.119304 2.180541 6.574887 6.449226 5.041735 1.089625 3.440944 7.651402 7.050383 7.487744 6.317317 2.175293 3.916018 7.435809 8.947368 8.436390 3.446060 9.296804 4.526255 4.533577 5.328047 6.827312 4.220048 0.000000 6.552090 4.391575 4.943779 2.715844 4.954765 2.499612 4.120394 5.620756 2.594876 2.197413 6.851424 3.218737 3.121560 3.452495 1.093156 7.206876 7.907279 4.127628 4.052557 3.905290 2.156450 4.486143 8.496096 9.096344 3.429237 9.361547 5.857972 2.189504 5.055470 3.515433 3.332777 4.360185 0.000000 4.098147 3.865171 6.001828 5.331864 3.879709 4.625008 5.062431 2.725158 4.085278 6.634607 2.177064 4.246785 4.146538 7.667613 7.139849 1.096375 3.438885 4.449307 4.351150 8.944014 8.502193 4.498874 2.178898 3.918859 9.330561 3.441246 4.491084 5.498039 2.347758 4.681737 4.551333 7.609110 6.649970 0.000000 3.139807 4.250992 4.428182 5.438205 3.016607 5.616343 4.234904 2.771854 6.196838 6.751322 2.182068 7.038987 6.337753 7.137473 7.909398 3.440002 1.096316 7.883660 7.264162 8.534726 9.186611 7.986829 3.921605 2.174384 9.476665 3.441461 2.367721 6.453579 3.833799 7.248277 6.022738 6.509270 7.959026 4.345579 0.000000 7.658756 5.426620 8.012106 5.950360 6.528484 4.706346 6.836934 6.244454 3.447234 6.508473 6.660688 2.174562 3.921776 7.894341 5.934555 5.990804 7.988460 1.095589 3.439178 8.642285 6.917431 2.181504 6.831034 8.636099 8.231187 8.126400 7.515820 4.815587 5.307106 2.500194 5.017062 8.497459 4.911548 5.012891 8.659289 0.000000 5.215042 5.885764 6.170069 4.957898 5.650654 4.743200 5.466941 4.926071 3.442794 5.287460 5.900560 3.915830 2.173275 6.200808 5.195540 5.750782 7.254489 3.439747 1.095391 6.912624 6.040243 2.179585 6.996665 8.274239 6.858401 8.167040 6.705523 5.499417 3.885859 5.013232 2.496152 6.590764 4.795817 4.860426 7.636665 4.347960 0.000000 7.314541 7.247168 4.570977 4.665305 6.605871 5.927723 5.066360 7.521917 6.661959 3.437678 8.967116 7.848245 6.508941 2.161997 3.908568 9.948344 9.522641 8.760171 7.585178 1.095715 3.428810 8.648237 11.287185 10.911175 2.178388 11.726908 6.981768 5.963683 7.488664 8.221024 5.759732 2.487524 5.000946 9.768186 8.995414 9.711234 7.752247 0.000000 8.413030 6.721310 6.385842 4.640247 7.085459 4.868831 5.936374 7.818821 4.989370 3.445412 9.156239 5.510486 5.170874 3.921886 2.165510 9.597207 10.154336 6.147311 5.845629 3.430181 1.095551 6.305852 10.917723 11.408925 2.180140 11.759876 7.890349 4.439891 7.288347 5.769527 5.148736 5.011463 2.462530 9.031135 10.073963 6.805472 6.310872 4.343118 0.000000 7.044978 6.424001 7.957413 6.258188 6.860855 5.459177 6.987083 6.187152 3.936715 6.685294 6.784091 3.441729 3.444856 7.876241 6.234780 6.168722 8.202271 2.182533 2.180752 8.556732 7.092453 1.095460 7.151975 8.963579 8.224547 8.505177 7.925736 5.929130 5.095613 4.346059 4.345413 8.415140 5.440901 5.090920 8.825187 2.515378 2.514418 9.530379 7.057825 0.000000 5.902760 5.561709 8.009624 7.572263 5.731150 6.791398 7.148381 4.705960 6.410275 8.950008 3.446666 6.302719 6.629142 9.955690 9.485970 2.176669 3.921230 6.406954 6.726146 11.281825 10.874742 6.617542 1.095521 3.440815 11.714767 2.179289 5.972138 7.526031 4.706296 6.462618 7.052098 9.801766 8.953854 2.506493 5.017083 6.653147 7.195194 12.077834 11.386858 7.010053 0.000000 5.285492 5.819211 6.900794 7.635436 5.174019 7.487849 6.577557 4.728069 7.914483 9.025174 3.445482 8.428805 8.174493 9.542754 10.065639 3.918054 2.174136 9.124276 8.889286 10.949642 11.405738 9.341125 3.439309 1.095598 11.820143 2.180029 4.579820 8.233683 5.593690 8.493559 8.075611 8.965060 9.951994 5.014426 2.501036 9.692480 9.298416 11.452072 12.218038 10.052514 4.346794 0.000000 8.755762 7.898057 6.278351 5.392790 7.767113 6.209826 6.326685 8.617520 6.642215 3.947875 10.067077 7.510712 6.588903 3.452630 3.445759 10.790934 10.865119 8.249929 7.421873 2.184225 2.182753 8.214739 12.155622 12.219342 1.095059 12.816998 8.373206 5.955574 8.304440 7.833097 6.154948 4.350062 4.330377 10.388221 10.540301 9.047009 7.661883 2.518959 2.520455 8.989103 12.786752 12.899391 0.000000 6.364346 6.357292 8.368555 8.505626 6.225035 7.969625 7.744977 5.447011 8.008540 9.945329 3.934868 8.141618 8.298131 10.740303 10.735309 3.441747 3.442087 8.535161 8.683239 12.138724 12.135576 8.797774 2.180171 2.182058 12.794042 1.095686 6.008423 8.687109 5.925315 8.179909 8.490739 10.363930 10.376213 4.347466 4.345364 8.873170 9.128290 12.801164 12.791932 9.317773 2.512956 2.512109 13.888028 0.000000 C22H18ClNOS 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 0 361.7594999999997 AuxInfo=1/0/N:26,22,25,23,24,18,19,20,21,16,17,12,13,14,15,11,9,10,8,5,7,6,1,4,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,25.1/rA:44ClSO1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s2;s2s4;s3s4s5;s1s5;s6;s4;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18s19;s16;s17;s20s21;s23s24;s5;s6;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2890187 0.1271326 0.1047187 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= 20100 NPrTT= 101174 LenC2= 17079 LenP2D= 52060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 7.88D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 297 298 298 298 298 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1835.36773725658 -1835.01501471708 0.352722539499 -1835.47716846077 -0.462153743690 -1835.66083461116 -0.183666150390 -1835.76419237429 -0.103357763134 -1835.77460389225 -0.010411517956 -1835.77675861727 -0.002154725019 -1835.77717177028 -0.000413153012 -1835.77721928237 -0.000047512093 -1835.77726542031 -0.000046137940 -1835.77727062901 -0.000005208701 -1835.77726553945 0.000005089564 -1835.77727476124 -0.000009221789 -1835.77727543551 -0.000000674270 -1835.77727544816 -0.000000012653 -1835.77727544879 -0.000000000628 -1835.77727544885 -0.000000000062 -1835.77727544887 -0.000000000024 -1835.77727545 18 1.828305848493e+03 -9.393097646271e+03 3.188289602131e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314926 IEndB= 314926 NGot= 402653184 MDV= 402452555 LenX= 402452555 LenY= 402354770 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652428 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 6.13D+02 7.87D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 1.64D+02 2.32D+00. 132 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 7.25D-01 7.31D-02. 132 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 3.67D-04 1.30D-03. 111 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 9.94D-08 2.41D-05. 18 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 1.14D-11 1.97D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 3.80D-15 5.04D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 660 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.198 -6.716 284.308 23.573 -10.588 190.006 531.994 2.388 606.935 62.113 -61.299 405.001 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9866.300S 2018-04-12T16:56:13.000+02:00 -100.67823 -88.10303 -18.75707 -14.06830 -10.02419 -9.99646 -9.97702 -9.96468 -9.96284 -9.93836 -9.92823 -9.92475 -9.92422 -9.92276 -9.92231 -9.92176 -9.91498 -9.91481 -9.91418 -9.91398 -9.91395 -9.91387 -9.91276 -9.90943 -9.90803 -9.90367 -9.15681 -7.70377 -6.98248 -6.96910 -6.96888 -5.72682 -5.72345 -5.71215 -0.97326 -0.89767 -0.80412 -0.79674 -0.78298 -0.76745 -0.73878 -0.71779 -0.69310 -0.69227 -0.68304 -0.68180 -0.67696 -0.66190 -0.61689 -0.59059 -0.57713 -0.56626 -0.55750 -0.55447 -0.53940 -0.52817 -0.51140 -0.49002 -0.47638 -0.47241 -0.45089 -0.44294 -0.43658 -0.42361 -0.41982 -0.41101 -0.40823 -0.40418 -0.39744 -0.39385 -0.38906 -0.38472 -0.38255 -0.37853 -0.37011 -0.36628 -0.36376 -0.35022 -0.33658 -0.33398 -0.32663 -0.32496 -0.32165 -0.31739 -0.31464 -0.31020 -0.30809 -0.30595 -0.27380 -0.25376 -0.24895 -0.24370 -0.24259 -0.23384 -0.23054 -0.22708 -0.22159 -0.20925 -0.20473 -0.07809 -0.07023 -0.06077 -0.05598 -0.04490 -0.04107 -0.03595 -0.01832 -0.00033 0.01832 0.07068 0.07438 0.08121 0.08618 0.09158 0.09542 0.09914 0.10086 0.10631 0.11617 0.12080 0.12553 0.12915 0.13043 0.13062 0.13594 0.13878 0.14367 0.14891 0.14944 0.15407 0.16425 0.16999 0.17902 0.18711 0.19306 0.20047 0.20777 0.20973 0.21652 0.22217 0.22823 0.23504 0.24354 0.24739 0.25182 0.25609 0.26523 0.27274 0.27735 0.28176 0.28491 0.28762 0.29486 0.29931 0.30145 0.30990 0.31756 0.32006 0.32799 0.32999 0.33382 0.33567 0.34013 0.34639 0.34818 0.35250 0.35489 0.35664 0.36223 0.36406 0.36546 0.36885 0.37081 0.37382 0.37959 0.38977 0.39257 0.39748 0.39939 0.40269 0.40621 0.40988 0.41262 0.41723 0.42333 0.42729 0.42976 0.43303 0.44804 0.45069 0.45626 0.46087 0.46747 0.47510 0.47672 0.48196 0.48776 0.49779 0.50651 0.51297 0.52282 0.54789 0.55357 0.56335 0.56739 0.58249 0.58965 0.60065 0.60218 0.60758 0.61635 0.61901 0.62025 0.62614 0.63646 0.64826 0.65205 0.65749 0.66074 0.67477 0.68528 0.69536 0.70452 0.71061 0.71143 0.72074 0.72719 0.73585 0.76442 0.78544 0.79957 0.81370 0.83102 0.86803 0.88274 0.89523 0.90110 0.90741 0.91863 0.92087 0.92617 0.93209 0.94662 0.95600 0.96702 0.98387 0.99356 0.99650 1.01047 1.01382 1.01923 1.03127 1.04093 1.05105 1.07994 1.09591 1.10451 1.11385 1.12876 1.15146 1.16210 1.17446 1.21150 1.22904 1.23449 1.26229 1.28513 1.30969 1.32325 1.34534 1.38532 1.40728 1.42783 1.49422 1.50064 1.51108 1.56836 1.73150 5.15191 5.16994 5.23914 5.92888 5.94537 5.95257 7.46704 8.74829 22.28292 22.30338 22.31889 22.45435 22.51072 22.53209 22.53960 22.54859 22.55626 22.55964 22.59608 22.61006 22.63068 22.63754 22.65115 22.67011 22.67417 22.68490 22.69400 22.76438 22.76998 22.77357 31.53136 41.55419 191.71788 217.62778 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 Cl S O N 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 -0.049300 0.256167 -0.210175 -0.211306 -0.634440 -0.721634 0.272421 -0.616367 0.558311 0.440511 0.642315 -0.384378 -0.367129 -0.350771 -0.343189 -0.427383 -0.349749 -0.224497 -0.249317 -0.226894 -0.247959 -0.237081 -0.217433 -0.234338 -0.247993 -0.237037 0.326372 0.314958 0.332793 0.238519 0.276881 0.309402 0.251027 0.238954 0.248159 0.231292 0.237791 0.229313 0.227237 0.235214 0.229061 0.229026 0.231141 0.231508 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 25 26 Cl S O N C C C C C C C C C C C C C C C C C C C C C C -0.049300 0.256167 -0.210175 -0.211306 -0.308069 -0.406676 0.272421 -0.283575 0.558311 0.440511 0.642315 -0.145859 -0.090248 -0.041369 -0.092161 -0.188429 -0.101590 0.006795 -0.011526 0.002419 -0.020722 -0.001868 0.011628 -0.005312 -0.016853 -0.005529 0.00000 6.04486000e-02 1.81283658e+00 -6.76921251e-01 3.33197606e+02 -6.71555319e+00 2.84308489e+02 2.35726915e+01 -1.05875278e+01 1.90005533e+02 -0.0010 0.0007 0.0015 2.8955 4.6969 7.4262 18.0464 22.4988 28.2957 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 17.9882 22.3486 28.2109 33.3375 44.3934 58.7837 64.0469 77.0669 98.4808 133.1781 162.0625 167.6419 189.1977 191.6421 231.7633 241.1862 280.4444 289.4132 311.2553 329.1672 365.5700 382.8380 400.6124 402.1453 407.8211 470.6942 481.8195 490.6546 520.0219 535.6267 577.4827 604.5480 611.8866 614.9741 615.4848 643.3735 653.4142 693.8857 696.8000 699.4621 702.5968 713.5525 752.5814 766.0527 773.5209 781.8233 795.4054 817.4277 836.4215 841.0163 848.5135 859.1244 913.3987 918.6353 932.6866 936.2937 974.7576 976.0908 984.8781 985.8751 989.5111 990.2497 996.8952 1001.5196 1003.3029 1020.8452 1026.2287 1029.9055 1038.4794 1080.4913 1083.9795 1092.6452 1117.5045 1152.7518 1161.0458 1174.0073 1175.3430 1176.1285 1189.2945 1191.3505 1196.7466 1202.6569 1214.9520 1220.2881 1228.6604 1243.6095 1261.2227 1308.8869 1317.6209 1335.4344 1347.3207 1355.8567 1380.4247 1386.5822 1389.3926 1440.5184 1444.0403 1446.6764 1482.7444 1483.0694 1485.8807 1586.9462 1593.0291 1594.2549 1610.1671 1611.2562 1611.8030 1616.4889 3038.2470 3087.7744 3107.1452 3117.6695 3124.5979 3127.9813 3130.1900 3131.2587 3139.1809 3140.6909 3141.3563 3150.9341 3152.4471 3158.9002 3166.5080 3167.8075 3170.9356 3205.4254 6.2223 5.1354 5.3291 5.9780 4.2119 4.1860 5.4742 7.7473 6.3669 10.8363 6.4377 5.4708 6.6776 5.3700 7.1544 5.9825 7.1066 4.8921 7.7998 8.3401 5.6233 8.9466 2.8000 2.8526 2.9348 7.3100 4.4173 4.3682 3.3800 5.5457 6.0018 6.1240 6.4367 6.3988 6.3976 6.2449 6.0803 2.0064 3.8819 1.8617 4.2503 1.7806 4.0682 1.8536 2.7450 2.4798 2.8256 4.8783 4.8582 1.2780 1.2575 1.2655 1.9654 1.4320 1.4751 2.3901 1.4100 1.3706 2.3866 2.2397 4.9500 5.7841 1.3323 1.3138 1.3124 3.5980 2.2861 2.4695 2.3673 1.9908 1.6287 1.6708 2.8502 1.1979 2.1710 1.0580 1.0528 1.0724 1.1145 1.1355 1.2538 1.2496 2.0447 1.5362 2.0514 1.6637 1.9786 1.6216 1.4373 1.3406 1.4776 1.4631 8.0997 6.5274 5.2362 2.1980 2.1351 2.4290 2.2255 2.3054 2.1745 6.1665 6.0954 6.0187 6.2200 6.0429 6.0928 9.6908 1.0857 1.0856 1.0870 1.0881 1.0851 1.0880 1.0851 1.0863 1.0921 1.0903 1.0912 1.0964 1.0959 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