Gaussian 09 GINC-KIMIK2119 CBGUSER 000122872 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 357.0841999999998 0 1 AuxInfo=1/0/N:23,24,20,18,14,19,22,21,17,15,13,12,11,10,16,2,1,8,9,7,6,5,4,3/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,15.3,19.2/rA:43ClClOOOONNN2CCCCCC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s7;s4s10;s5s11;s3s12;s6s13;s7;s7s8s9;s9s15;s15;s8;s17;s1s18;s2s20s21;s19;s19;s10;s11;s12;s13;s14;s14;s4;s5;s8;s18;s19;s20;s6;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12200.inp" -scrdir="/scratch/" chk=000122872.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000122872 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 35 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 18 18 19 19 19 20 20 21 23 23 23 24 24 24 21 22 10 13 11 31 12 32 14 37 10 15 16 16 19 33 16 17 11 25 12 26 13 27 14 28 29 30 17 18 20 21 34 23 24 35 22 36 22 38 39 40 41 42 43 1.7323 1.7317 1.445 1.4409 1.4247 0.9723 1.4114 0.972 1.4181 0.9725 1.4579 1.3773 1.3734 1.3541 1.4615 1.0131 1.3143 1.3759 1.527 1.0965 1.5161 1.0937 1.5234 1.0967 1.5182 1.0972 1.0949 1.0939 1.3922 1.3954 1.4052 1.3987 1.0848 1.5232 1.5236 1.0976 1.4005 1.086 1.3968 1.0949 1.0959 1.0956 1.0951 1.0949 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 10 11 12 14 10 10 15 16 16 19 16 3 3 3 7 7 11 4 4 4 10 10 12 5 5 5 11 11 13 3 3 3 12 12 14 6 6 6 13 13 29 7 7 17 7 7 8 9 9 15 15 15 21 8 8 8 23 23 24 17 17 22 1 1 18 2 2 20 19 19 19 38 38 39 19 19 19 41 41 42 3 4 5 6 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 31 32 37 15 16 16 19 33 33 17 7 11 25 11 25 25 10 12 26 12 26 26 11 13 27 13 27 27 12 14 28 14 28 28 13 29 30 29 30 30 17 18 18 8 9 9 15 20 20 21 34 34 23 24 35 24 35 35 22 36 36 18 22 22 20 21 21 38 39 40 39 40 40 41 42 43 42 43 43 108.1276 107.3116 108.3262 107.5638 125.8753 127.0526 107.0721 124.7459 120.4543 114.6855 105.0397 110.5634 106.652 105.4639 115.728 107.5561 110.4207 110.718 109.9237 108.3793 100.0791 113.3191 114.2421 113.3909 112.0131 108.8475 101.6469 109.8181 110.9934 105.888 109.6511 107.6898 113.307 111.5584 108.5741 108.8392 107.6352 108.4987 111.5376 111.3507 108.8633 104.746 131.9342 123.3197 119.1696 112.3131 128.5172 110.829 130.0037 119.1673 116.7457 121.4279 121.8261 110.3387 110.5427 108.8281 111.2461 107.3013 108.479 118.4957 120.0168 121.4875 116.994 121.7505 121.2556 117.1152 121.8687 121.016 111.0153 111.287 110.738 108.1528 108.0557 107.4475 111.2478 110.9188 111.1492 107.7834 107.4517 108.132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 13 13 13 10 10 10 31 31 31 32 32 32 37 37 37 15 15 15 16 16 16 10 10 16 16 10 10 15 15 19 19 33 33 16 16 16 33 33 33 17 17 16 16 3 3 3 7 7 7 25 25 25 4 4 4 10 10 10 26 26 26 5 5 5 11 11 11 27 27 27 3 3 3 12 12 12 28 28 28 7 7 18 18 7 7 17 17 9 9 15 15 15 15 34 34 8 8 8 24 24 24 35 35 35 8 8 8 23 23 23 35 35 35 17 17 36 36 1 1 18 18 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 16 16 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 22 22 7 11 25 12 14 28 10 12 26 11 13 27 13 29 30 3 11 25 3 11 25 17 18 17 18 8 9 8 9 7 9 7 9 23 24 35 23 24 35 7 8 15 20 4 12 26 4 12 26 4 12 26 5 13 27 5 13 27 5 13 27 3 14 28 3 14 28 3 14 28 6 29 30 6 29 30 6 29 30 9 20 9 20 21 34 21 34 22 36 22 36 1 22 1 22 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 2 21 2 21 2 20 2 20 140.0523 13.4581 -103.9682 13.2678 135.8462 -106.1904 179.4142 -70.9456 54.5498 -61.5136 52.825 175.9407 -57.785 63.2447 -179.1035 145.489 -93.1445 30.82 -34.4951 86.8715 -149.164 -179.9987 -0.0034 -0.0121 179.9833 -0.0238 179.9969 179.9898 0.0104 179.9441 -0.0803 -4.1546 175.8209 -158.3001 78.2216 -40.8165 25.5882 -97.89 143.0718 -0.0039 -179.9808 -0.0042 -179.9997 81.6275 -34.3022 -156.3581 -41.8144 -157.7441 80.2 -164.273 79.7973 -42.2586 44.6357 -75.7703 166.6423 161.1625 40.7565 -76.8309 -77.4394 162.1546 44.5671 -155.9881 83.7907 -39.1063 -34.6186 -154.8398 82.2633 82.1167 -38.1045 -161.0014 61.4724 -57.134 -178.9688 179.5298 60.9234 -60.9114 -55.9393 -174.5457 63.6196 0.0103 -179.9936 -179.9856 0.0105 -179.9956 0.2088 -0.0009 -179.7965 179.9845 0.0029 -0.0107 -179.9923 179.9976 -0.0082 -0.2077 179.7865 177.7112 -61.7667 57.6791 -59.2197 61.3023 -179.2519 59.2891 179.8112 -60.743 -60.1453 179.8913 59.5533 176.9027 56.9393 -63.3987 59.1043 -60.8591 178.8029 -179.9692 0.0019 0.0121 179.9832 -0.0285 -179.9983 179.9776 0.0078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 258 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 43 43 43 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= 18145 NPrTT= 90659 LenC2= 15267 LenP2D= 47203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.29D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00264 0.00341 0.00381 0.00453 0.00476 0.00539 0.00834 0.01053 0.01109 0.01344 0.01446 0.02015 0.02060 0.02076 0.02094 0.02110 0.02119 0.02126 0.02128 0.02151 0.02649 0.02775 0.03201 0.03521 0.03816 0.04087 0.04226 0.04664 0.05170 0.05287 0.05534 0.05628 0.05686 0.05702 0.05780 0.05878 0.06022 0.06068 0.06249 0.06364 0.06755 0.07202 0.08274 0.08723 0.10388 0.11778 0.13193 0.14330 0.15060 0.15798 0.15933 0.15959 0.15998 0.16001 0.16011 0.16018 0.16037 0.16194 0.16540 0.16821 0.17184 0.17843 0.18129 0.19412 0.20004 0.20934 0.22066 0.22301 0.23098 0.24067 0.24764 0.24967 0.24990 0.25157 0.25401 0.26303 0.26964 0.27417 0.28608 0.29951 0.30165 0.30694 0.32029 0.32306 0.33306 0.33568 0.33909 0.34005 0.34142 0.34159 0.34210 0.34234 0.34259 0.34287 0.34305 0.34340 0.34426 0.34613 0.35262 0.35420 0.36035 0.36969 0.37584 0.39731 0.41752 0.42245 0.42614 0.43556 0.45062 0.45396 0.45734 0.46269 0.46500 0.47607 0.49413 0.50213 0.52743 0.53116 0.54585 0.55969 0.60047 0.61767 RFO step: Lambda=-6.27475777D-08. 1 2 0.00081552 0.00000039 0.00000033 0.00000017 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 3.43061 3.43109 2.77638 2.84042 2.75638 1.87139 2.72972 1.88436 2.77837 1.87281 2.78180 2.66850 2.70113 2.57585 2.80319 1.93229 2.55854 2.65254 2.97543 2.09052 2.94510 2.08965 2.92303 2.08692 2.87863 2.09496 2.09720 2.08216 2.71954 2.65551 2.66461 2.67504 2.06691 2.91336 2.92192 2.09150 2.66744 2.06426 2.67734 2.08481 2.09277 2.08892 2.08464 2.08903 2.08943 1.89579 1.93885 1.86197 1.88434 2.13406 2.28645 1.85350 2.13800 2.04708 2.09723 1.83778 1.94113 1.85702 1.86932 1.96726 1.89260 1.93431 1.97636 1.81371 1.94091 1.81143 1.94535 1.96900 1.97446 1.99010 1.86508 1.78329 1.92789 1.92351 1.79692 1.86389 1.89997 2.03323 1.92289 1.93701 1.93896 1.94086 1.84629 1.92065 1.91070 1.90464 1.83902 2.30324 2.14089 2.14010 1.96061 2.18217 1.93386 2.26519 2.08414 2.03912 2.15842 2.08544 1.88485 1.93993 1.87258 1.95783 1.91865 1.88824 2.06403 2.10952 2.10963 2.05154 2.11547 2.11617 2.05837 2.10279 2.12201 1.92136 1.93564 1.94255 1.88188 1.88591 1.89470 1.92336 1.92312 1.93256 1.88850 1.90415 1.89125 1.93122 -0.21725 -2.28683 0.58007 2.73036 -1.46033 1.18829 -3.14121 -1.01811 -0.56963 1.45839 -2.69506 -1.25284 0.89280 2.95845 3.06339 -1.13591 1.01233 -0.24442 1.83946 -2.29548 3.01555 -0.13528 0.00435 3.13671 0.16760 -2.99923 -3.12018 -0.00383 -3.10696 0.06314 0.07962 -3.03347 -2.81439 1.31423 -0.74694 0.28096 -1.87360 2.34842 0.00151 3.11714 0.00139 3.14064 1.72706 -0.22801 -2.35208 -0.40494 -2.36001 1.79911 -2.52975 1.79836 -0.32571 0.64228 -1.50495 2.73205 2.71297 0.56574 -1.48044 -1.46200 2.67395 0.62777 -2.83521 1.41497 -0.81114 -0.69859 -2.73160 1.32548 1.35073 -0.68228 -2.90839 1.04558 -1.11165 3.07830 3.04114 0.88391 -1.20933 -1.02289 3.10307 1.00983 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0.00045 0.00030 0.00024 0.00040 0.00025 0.00033 0.00049 0.00034 -0.00007 -0.00016 -0.00016 -0.00022 -0.00031 -0.00030 -0.00007 -0.00016 -0.00015 -0.00046 -0.00039 -0.00039 -0.00043 -0.00036 -0.00035 -0.00038 -0.00031 -0.00030 0.00025 0.00023 -0.00010 -0.00012 -0.00030 -0.00035 0.00015 0.00011 -0.00003 -0.00001 0.00001 0.00002 -0.00008 -0.00007 -0.00003 -0.00003 -0.00061 -0.00055 -0.00052 -0.00059 -0.00054 -0.00051 -0.00065 -0.00060 -0.00057 -0.00052 -0.00057 -0.00055 -0.00051 -0.00056 -0.00055 -0.00046 -0.00052 -0.00050 0.00007 0.00007 0.00006 0.00006 -0.00004 -0.00003 -0.00004 -0.00004 0.00005 0.00006 -0.00012 -0.00005 0.00012 0.00000 0.00004 -0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00003 -0.00004 -0.00003 0.00001 0.00001 -0.00003 0.00005 0.00001 -0.00009 -0.00002 0.00000 0.00000 -0.00008 0.00007 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00005 0.00013 -0.00007 -0.00003 0.00007 -0.00012 0.00008 -0.00008 -0.00009 -0.00007 0.00005 -0.00001 0.00006 0.00006 0.00001 0.00002 -0.00001 -0.00004 0.00004 -0.00003 -0.00003 -0.00007 -0.00003 -0.00010 0.00011 0.00013 -0.00012 0.00011 0.00000 0.00014 -0.00001 -0.00011 0.00004 -0.00013 0.00006 0.00010 -0.00003 -0.00004 -0.00002 0.00003 -0.00001 -0.00005 0.00008 -0.00004 0.00006 -0.00005 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00004 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00004 0.00004 -0.00004 0.00005 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00002 -0.00028 -0.00017 -0.00023 0.00036 0.00051 0.00044 0.00117 0.00113 0.00111 -0.00047 -0.00068 -0.00057 0.00018 0.00025 0.00016 0.00003 -0.00013 -0.00002 0.00024 0.00008 0.00019 0.00005 0.00033 -0.00011 0.00018 -0.00024 -0.00022 -0.00005 -0.00003 0.00012 0.00009 -0.00078 -0.00080 -0.00088 -0.00087 -0.00089 0.00003 0.00004 0.00003 0.00015 0.00017 -0.00022 -0.00018 -0.00009 -0.00010 -0.00007 0.00007 0.00006 0.00010 -0.00004 -0.00005 -0.00001 0.00014 0.00030 0.00016 0.00014 0.00031 0.00016 0.00014 0.00031 0.00017 -0.00025 -0.00038 -0.00032 -0.00039 -0.00052 -0.00046 -0.00027 -0.00039 -0.00034 -0.00035 -0.00029 -0.00027 -0.00036 -0.00029 -0.00028 -0.00036 -0.00029 -0.00028 0.00021 0.00017 -0.00004 -0.00008 -0.00021 -0.00026 0.00011 0.00007 -0.00005 0.00000 0.00000 0.00004 -0.00007 -0.00006 -0.00003 -0.00001 -0.00070 -0.00065 -0.00063 -0.00067 -0.00063 -0.00060 -0.00071 -0.00066 -0.00064 -0.00059 -0.00065 -0.00061 -0.00058 -0.00064 -0.00060 -0.00055 -0.00061 -0.00057 0.00009 0.00006 0.00004 0.00001 -0.00005 -0.00001 -0.00006 -0.00003 3.43066 3.43115 2.77626 2.84037 2.75650 1.87138 2.72976 1.88435 2.77841 1.87282 2.78182 2.66849 2.70110 2.57581 2.80316 1.93230 2.55855 2.65251 2.97548 2.09053 2.94501 2.08962 2.92303 2.08692 2.87855 2.09503 2.09718 2.08219 2.71956 2.65552 2.66461 2.67504 2.06690 2.91334 2.92193 2.09152 2.66745 2.06426 2.67731 2.08480 2.09277 2.08895 2.08464 2.08903 2.08944 1.89578 1.93888 1.86195 1.88439 2.13419 2.28638 1.85347 2.13807 2.04696 2.09731 1.83769 1.94104 1.85696 1.86937 1.96725 1.89267 1.93437 1.97637 1.81373 1.94090 1.81139 1.94539 1.96898 1.97444 1.99003 1.86505 1.78318 1.92800 1.92365 1.79679 1.86400 1.89997 2.03337 1.92288 1.93690 1.93901 1.94073 1.84635 1.92075 1.91067 1.90460 1.83899 2.30327 2.14088 2.14006 1.96069 2.18213 1.93391 2.26514 2.08413 2.03912 2.15844 2.08543 1.88483 1.93997 1.87261 1.95781 1.91865 1.88823 2.06402 2.10953 2.10963 2.05152 2.11549 2.11617 2.05836 2.10280 2.12203 1.92138 1.93562 1.94251 1.88192 1.88587 1.89475 1.92337 1.92312 1.93253 1.88854 1.90415 1.89123 1.93093 -0.21742 -2.28706 0.58043 2.73087 -1.45990 1.18946 -3.14008 -1.01700 -0.57011 1.45771 -2.69563 -1.25266 0.89304 2.95861 3.06342 -1.13604 1.01231 -0.24418 1.83954 -2.29529 3.01560 -0.13495 0.00425 3.13688 0.16736 -2.99945 -3.12023 -0.00386 -3.10684 0.06324 0.07884 -3.03427 -2.81527 1.31336 -0.74782 0.28099 -1.87356 2.34844 0.00166 3.11731 0.00117 3.14047 1.72697 -0.22811 -2.35214 -0.40487 -2.35995 1.79921 -2.52979 1.79831 -0.32572 0.64242 -1.50465 2.73221 2.71311 0.56605 -1.48028 -1.46186 2.67426 0.62793 -2.83546 1.41459 -0.81146 -0.69899 -2.73212 1.32501 1.35046 -0.68267 -2.90872 1.04523 -1.11193 3.07803 3.04079 0.88363 -1.20960 -1.02325 3.10278 1.00955 -0.00349 3.14013 -3.13717 0.00645 -3.13726 -0.01755 -0.00592 3.11379 3.14017 0.00092 -0.00389 3.14005 3.14150 0.00315 0.02083 -3.11752 -3.11651 -1.03526 1.07608 -0.97282 1.10844 -3.06341 1.12887 -3.07305 -0.96171 -1.00158 -3.08444 1.10674 -3.11380 1.08653 -1.00548 1.05014 -1.03272 -3.12473 3.14004 0.00130 -0.00390 3.14056 0.00535 -3.13918 -3.13961 -0.00095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000011 0.003657 0.000816 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.242055e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 18 18 19 19 19 20 20 21 23 23 23 24 24 24 21 22 10 13 11 31 12 32 14 37 10 15 16 16 19 33 16 17 11 25 12 26 13 27 14 28 29 30 17 18 20 21 34 23 24 35 22 36 22 38 39 40 41 42 43 1.8154 1.8157 1.4692 1.5031 1.4586 0.9903 1.4445 0.9972 1.4702 0.991 1.4721 1.4121 1.4294 1.3631 1.4834 1.0225 1.3539 1.4037 1.5745 1.1063 1.5585 1.1058 1.5468 1.1044 1.5233 1.1086 1.1098 1.1018 1.4391 1.4052 1.4101 1.4156 1.0938 1.5417 1.5462 1.1068 1.4115 1.0924 1.4168 1.1032 1.1074 1.1054 1.1031 1.1055 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 10 11 12 14 10 10 15 16 16 19 16 3 3 3 7 7 11 4 4 4 10 10 12 5 5 5 11 11 13 3 3 3 12 12 14 6 6 6 13 13 29 7 7 17 7 7 8 9 9 15 15 15 21 8 8 8 23 23 24 17 17 22 1 1 18 2 2 20 19 19 19 38 38 39 19 19 19 41 41 42 3 4 5 6 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 13 31 32 37 15 16 16 19 33 33 17 7 11 25 11 25 25 10 12 26 12 26 26 11 13 27 13 27 27 12 14 28 14 28 28 13 29 30 29 30 30 17 18 18 8 9 9 15 20 20 21 34 34 23 24 35 24 35 35 22 36 36 18 22 22 20 21 21 38 39 40 39 40 40 41 42 43 42 43 43 108.6206 111.088 106.6833 107.9649 122.2728 131.0039 106.1979 122.4986 117.2888 120.1624 105.297 111.2185 106.3995 107.1043 112.7159 108.4382 110.8277 113.237 103.9177 111.206 103.7871 111.4602 112.8155 113.1284 114.0242 106.8609 102.1747 110.46 110.2091 102.9559 106.7929 108.8604 116.4957 110.1733 110.9827 111.0943 111.203 105.7846 110.045 109.4751 109.1279 105.3678 131.9662 122.6639 122.6188 112.3348 125.0289 110.8019 129.7858 119.4122 116.8328 123.6685 119.487 107.994 111.1497 107.2912 112.1752 109.9308 108.1884 118.2601 120.8668 120.873 117.5445 121.2077 121.2475 117.9362 120.4812 121.5824 110.0859 110.9037 111.3 107.8237 108.055 108.5582 110.2005 110.1865 110.7278 108.203 109.0997 108.3606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 13 13 13 10 10 10 31 31 31 32 32 32 37 37 37 15 15 15 16 16 16 10 10 16 16 10 10 15 15 19 19 33 33 16 16 16 33 33 33 17 17 16 16 3 3 3 7 7 7 25 25 25 4 4 4 10 10 10 26 26 26 5 5 5 11 11 11 27 27 27 3 3 3 12 12 12 28 28 28 7 7 18 18 7 7 17 17 9 9 15 15 15 15 34 34 8 8 8 24 24 24 35 35 35 8 8 8 23 23 23 35 35 35 17 17 36 36 1 1 18 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 16 16 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 22 7 11 25 12 14 28 10 12 26 11 13 27 13 29 30 3 11 25 3 11 25 17 18 17 18 8 9 8 9 7 9 7 9 23 24 35 23 24 35 7 8 15 20 4 12 26 4 12 26 4 12 26 5 13 27 5 13 27 5 13 27 3 14 28 3 14 28 3 14 28 6 29 30 6 29 30 6 29 30 9 20 9 20 21 34 21 34 22 36 22 36 1 22 1 22 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 2 21 2 21 2 20 2 110.6505 -12.4477 -131.0256 33.2355 156.4382 -83.671 68.0841 -179.9784 -58.3333 -32.6375 83.5594 -154.4154 -71.7824 51.1534 169.5067 175.5193 -65.0831 58.0023 -14.0043 105.3933 -131.5213 172.7784 -7.7509 0.2494 179.7201 9.603 -171.8431 -178.7734 -0.2195 -178.0158 3.6178 4.5617 -173.8048 -161.2528 75.3 -42.7964 16.0978 -107.3493 134.5543 0.0865 178.599 0.0798 179.9455 98.9534 -13.0639 -134.7641 -23.2013 -135.2186 103.0812 -144.9441 103.0386 -18.6617 36.8 -86.2273 156.5351 155.4419 32.4146 -84.823 -83.7667 153.206 35.9683 -162.4453 81.0716 -46.4748 -40.0264 -156.5094 75.9442 77.3912 -39.0919 -166.6383 59.9075 -63.6926 176.3735 174.2447 50.6446 -69.2893 -58.6071 177.7928 57.859 -0.2116 179.9069 -179.7441 0.3744 -179.7395 -0.9908 -0.3457 178.403 179.9217 0.053 -0.2224 179.9089 179.9986 0.1838 1.195 -178.6198 -178.523 -59.2786 61.6909 -55.6999 63.5445 -175.486 64.7206 -176.035 -55.0655 -57.3525 -176.6878 63.4463 -178.3744 62.2902 -57.5756 60.2001 -59.1352 -179.0011 179.9056 0.0715 -0.2258 179.9401 0.3091 -179.861 -179.8829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 357.0841999999998 AuxInfo=1/0/N:23,24,20,18,14,19,22,21,17,15,13,12,11,10,16,2,1,8,9,7,6,5,4,3/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,15.3,19.2/rA:43ClClOOOONNN2CCCCCC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s7;s4s10;s5s11;s3s12;s6s13;s7;s7s8s9;s9s15;s15;s8;s17;s1s18;s2s20s21;s19;s19;s10;s11;s12;s13;s14;s14;s4;s5;s8;s18;s19;s20;s6;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.222725 0.000000 6.994809 8.078189 0.000000 6.991544 7.892049 3.022140 0.000000 8.529707 10.117841 3.596180 2.750671 0.000000 9.610140 10.757480 2.821044 5.165057 4.423235 0.000000 5.204181 5.825657 2.386106 2.826293 4.816186 5.158822 0.000000 7.451211 7.453669 2.669445 3.100421 5.050225 4.553379 2.352172 0.000000 5.878244 5.197978 4.150673 4.182954 6.627749 6.557925 2.232519 2.403627 0.000000 5.729796 6.965910 1.445014 2.429101 3.621772 4.212483 1.457911 2.911917 3.637122 0.000000 6.285294 7.684571 2.384162 1.424688 2.447360 4.697479 2.527816 3.572805 4.490087 1.526957 0.000000 7.447274 9.058725 2.366144 2.408415 1.411365 3.763609 3.669268 4.249718 5.666698 2.332490 1.516118 0.000000 7.994842 9.272488 1.440890 2.893061 2.434001 2.388840 3.520006 3.455772 5.280983 2.336635 2.356227 1.523373 0.000000 8.934967 10.394578 2.419215 4.388451 3.209441 1.418099 4.764265 4.644123 6.515622 3.537372 3.715222 2.540854 1.518247 0.000000 3.961695 4.483206 3.640302 3.804505 5.875078 6.408268 1.377329 3.491085 2.278969 2.525081 3.446570 4.728995 4.795352 5.977572 0.000000 6.163840 6.118151 2.896264 3.170225 5.421319 5.327824 1.373409 1.354105 1.314259 2.534705 3.409045 4.444252 3.973531 5.227657 2.212229 0.000000 4.522850 3.986105 4.489095 4.486263 6.863102 7.131906 2.193506 3.467973 1.375916 3.616215 4.497305 5.804748 5.684651 6.904242 1.392218 2.135157 0.000000 2.675252 4.041344 4.432860 4.571314 6.310770 7.159950 2.532339 4.820726 3.608859 3.167428 3.918009 5.149748 5.495038 6.560407 1.395358 3.589880 2.453472 0.000000 8.637788 8.203254 3.966339 4.206090 6.107973 5.257839 3.730992 1.461541 3.010500 4.369442 4.919887 5.496971 4.576479 5.618798 4.703784 2.495116 4.328000 6.084995 0.000000 4.040764 2.677891 5.833856 5.718021 8.119563 8.476474 3.527305 4.820888 2.520622 4.884644 5.707612 7.068543 7.045038 8.240349 2.412423 3.516790 1.405207 2.844203 5.525711 0.000000 1.732316 2.739408 5.772216 5.766312 7.646307 8.485025 3.720789 5.844977 4.150675 4.542746 5.246899 6.528050 6.877131 7.941060 2.379104 4.521620 2.790906 1.398727 6.962926 2.434844 0.000000 2.738370 1.731748 6.356657 6.250428 8.444681 9.063143 4.101479 5.847285 3.737528 5.238921 6.000837 7.358930 7.541169 8.677740 2.751923 4.495571 2.411175 2.436188 6.732272 1.400482 1.396823 0.000000 9.850451 9.612387 4.211508 4.895258 6.189680 4.602001 4.759171 2.450219 4.431892 5.032461 5.529972 5.710088 4.527104 5.246319 5.898355 3.723324 5.698354 7.232477 1.523152 6.941048 8.224224 8.102205 0.000000 9.054216 8.413500 4.987681 4.247659 6.392042 6.407556 4.418598 2.453589 3.461572 5.122390 5.307855 6.031935 5.387520 6.589914 5.249247 3.207295 4.741363 6.602939 1.523561 5.803826 7.378204 7.042679 2.514576 0.000000 5.171487 6.812279 2.033509 3.360459 4.107216 4.525399 2.071730 3.876193 4.260364 1.096450 2.168436 2.733251 2.909930 3.771693 2.659443 3.332626 3.941276 2.843477 5.327188 5.041814 4.222627 5.134168 5.961181 6.157742 0.000000 5.698743 7.371340 3.332971 2.051477 2.913560 5.663828 3.001199 4.460732 4.938384 2.202268 1.093711 2.203748 3.349417 4.578175 3.521649 4.050427 4.669413 3.637007 5.813082 5.700814 4.877325 5.767917 6.546643 6.077544 2.454406 0.000000 7.244707 9.194277 2.814083 3.343733 2.048083 4.008073 4.130904 5.073813 6.284280 2.694912 2.151437 1.096660 2.172639 2.660993 5.016177 5.110450 6.235522 5.174468 6.389512 7.418408 6.541449 7.529306 6.598686 7.024393 2.642979 2.460587 0.000000 8.666531 9.655626 2.059318 2.772242 2.590539 2.593863 3.841742 3.115821 5.246181 2.953779 2.796930 2.180103 1.097198 2.137789 5.194669 3.945864 5.878271 6.078891 3.984707 7.273873 7.419628 7.932160 3.777261 4.666614 3.758932 3.855156 3.073289 0.000000 8.525106 10.225195 2.676099 4.897331 3.696289 2.037302 4.893926 5.213741 6.800685 3.598748 3.941543 2.823985 2.173569 1.094901 5.951848 5.569260 6.999346 6.333327 6.313134 8.259112 7.691358 8.543210 6.066620 7.355940 3.502248 4.638558 2.516442 3.062567 0.000000 9.756486 11.310248 3.377735 4.778409 3.001795 2.047438 5.644093 5.420436 7.398399 4.368238 4.213675 2.820642 2.170487 1.093901 6.870506 6.090167 7.813505 7.420615 6.305259 9.160485 8.815529 9.587287 5.815094 7.135103 4.631835 5.009185 2.926985 2.512532 1.780421 0.000000 7.489005 8.499398 3.836650 0.972272 2.504658 5.721730 3.747845 3.989966 5.045855 3.260992 1.949210 2.646738 3.423809 4.826818 4.611906 4.105830 5.300997 5.237267 4.968953 6.454056 6.385454 6.912598 5.575684 4.808556 4.080350 2.249493 3.547097 3.244513 5.359999 5.020094 0.000000 8.879346 10.182230 3.689702 2.418329 0.971951 4.503124 4.795118 4.637906 6.356834 3.797997 2.634405 1.949176 2.550669 3.505475 5.928827 5.166065 6.755685 6.542932 5.536679 8.043019 7.851177 8.509804 5.584661 5.679390 4.497544 3.250672 2.851120 2.289545 4.203171 3.314526 2.107458 0.000000 7.760809 8.129848 2.006734 2.684281 4.191523 3.707145 2.558917 1.013108 3.290339 2.562574 3.054287 3.437091 2.517243 3.712112 3.884448 2.061708 4.173353 5.086530 2.097445 5.569133 6.260256 6.461002 2.518583 3.015998 3.567841 4.068960 4.303186 2.106283 4.372501 4.433079 3.534173 3.793844 0.000000 2.826350 4.914808 4.280875 4.532676 5.830317 6.893916 2.883139 5.233098 4.445997 2.990971 3.598768 4.661210 5.188124 6.138470 2.168493 4.155203 3.434205 1.084800 6.605103 3.928946 2.175671 3.426733 7.614263 7.175760 2.383898 3.172850 4.490325 5.914288 5.791441 6.940281 5.112913 6.210566 5.295873 0.000000 8.579232 7.832062 4.528286 5.059524 7.052619 5.849308 4.016758 2.091965 2.802717 4.878335 5.650574 6.312770 5.360090 6.322936 4.766267 2.694990 4.148804 6.150278 1.097616 5.193407 6.872417 6.475184 2.125829 2.141515 5.720729 6.486032 7.122979 4.895716 6.912939 7.102932 5.877433 6.544106 2.910016 6.789970 0.000000 4.912844 2.824846 6.613082 6.435294 8.949281 9.158829 4.356144 5.238638 2.835253 5.776173 6.585995 7.944992 7.826139 9.032266 3.398474 4.048547 2.163529 3.930192 5.678262 1.086007 3.424981 2.174756 7.125285 5.838366 6.022776 6.640170 8.368803 7.948894 9.118012 9.955142 7.162184 8.788243 6.097050 5.014912 5.198173 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8.850897 3.948059 2.032304 0.997161 5.063841 4.487968 5.188351 5.925983 3.795463 2.479955 1.976855 2.859661 3.910812 5.155882 5.057862 5.973485 5.537926 6.223206 7.001551 6.626762 7.271868 6.891975 5.977526 4.621914 3.046284 2.838558 2.700514 4.423064 3.766695 2.939535 0.000000 7.959694 8.281783 2.006246 4.046176 4.918684 2.968627 2.620396 1.022524 3.296230 2.793770 3.832116 3.937349 2.663234 3.369720 3.958158 2.044890 4.220821 5.192264 2.184082 5.617204 6.359915 6.530991 2.560927 3.185858 3.560418 4.826153 4.602758 2.417910 4.050405 4.163511 4.397720 4.875784 0.000000 2.869918 4.986431 4.451839 3.632447 5.515753 7.296204 2.959215 5.408737 4.547766 3.001566 3.124533 4.602493 5.238823 6.557633 2.207980 4.270344 3.503700 1.093760 6.751076 3.983519 2.173562 3.451011 7.814407 7.277153 2.661177 2.619983 4.837383 5.566686 6.555196 7.293559 3.136331 5.340285 5.472416 0.000000 8.621892 7.789790 4.823835 5.857238 7.393938 5.519309 4.063008 2.097936 2.678565 5.084544 6.123358 6.604324 5.477009 6.204730 4.751540 2.670391 4.054150 6.142285 1.106776 5.065925 6.823465 6.371865 2.182898 2.164274 5.755685 7.036773 7.398389 4.903893 6.955804 6.851751 5.797566 7.060032 2.935996 6.854020 0.000000 5.006400 2.900315 6.822631 5.821835 8.400855 9.040957 4.449319 5.282412 2.872174 5.855300 6.397357 7.747564 7.593062 8.963486 3.459646 4.122313 2.182192 3.982688 5.610278 1.092359 3.459078 2.183609 7.080566 5.718771 6.200975 6.686770 8.522261 7.189872 9.486518 9.628686 4.993431 7.771427 6.143950 5.075706 5.055552 0.000000 9.754846 10.645863 2.568546 5.536072 5.110979 0.991049 4.702777 3.680452 5.939565 4.027594 4.837898 4.132574 2.733613 2.010631 6.103238 4.635443 6.707389 7.058704 4.410445 8.112734 8.394870 8.846027 3.810634 5.334429 4.433602 5.702558 4.282325 3.143488 2.340149 2.878703 6.202062 5.543679 2.682956 6.972114 5.222452 8.738132 0.000000 10.904663 10.304394 5.575251 7.162795 7.925393 4.869087 5.850553 3.412535 5.060237 6.406214 7.336102 7.280890 5.849145 5.992196 6.877148 4.613910 6.437475 8.265151 2.182236 7.553289 9.137273 8.826412 1.103236 2.778947 7.132036 8.378674 8.000523 5.242335 6.831086 6.432287 7.409588 7.754521 3.642038 8.800726 2.552557 7.570024 4.755699 0.000000 10.316985 10.234054 4.160574 5.995386 6.360104 3.122073 5.015382 2.702917 4.930773 5.212646 6.019397 5.721186 4.227798 4.229155 6.256687 4.062017 6.176331 7.571243 2.195807 7.469462 8.638626 8.591428 1.107445 2.855372 5.982574 7.085999 6.385759 3.696145 5.101006 4.652671 6.432712 6.318969 2.476097 7.924650 3.107363 7.727965 3.147368 1.786478 0.000000 10.030966 9.805139 4.434845 6.665551 7.414707 4.029210 4.925293 2.727648 4.628998 5.330900 6.506524 6.498462 5.059431 5.163035 6.046072 3.918175 5.859919 7.358241 2.199277 7.081527 8.342363 8.220439 1.105410 3.526461 5.863352 7.469981 7.053092 4.762257 5.796874 5.857429 6.928124 7.395202 2.682882 7.774323 2.510137 7.289011 3.589069 1.787455 1.796552 0.000000 8.355819 7.464918 5.122024 4.743335 6.372670 5.896436 4.172992 2.739274 2.791169 5.155332 5.566359 6.035037 5.201243 6.190274 4.691553 2.947014 3.966921 6.002467 2.187622 4.859291 6.596874 6.115013 3.515697 1.103144 6.113729 6.512308 7.051307 4.281257 7.126854 6.528850 4.664566 5.770087 3.574601 6.744282 2.502038 4.834282 5.980786 3.800692 3.846777 4.363615 0.000000 10.021129 9.014789 5.983629 6.258724 7.476648 5.995233 5.516941 3.452888 4.156100 6.371543 6.931364 7.134936 6.021197 6.653441 6.220495 4.174044 5.488004 7.590852 2.189180 6.381853 8.232549 7.709937 2.834633 1.105466 7.296901 7.953129 8.092845 5.097464 7.642443 6.928719 6.322179 6.992049 4.129359 8.298699 2.496001 6.231090 6.101877 2.600681 3.254239 3.822468 1.789101 0.000000 9.479193 9.027367 4.744143 4.900211 5.774036 4.669026 4.703140 2.796209 4.071574 5.240284 5.563711 5.549979 4.467841 5.112139 5.617543 3.625957 5.265965 6.924236 2.196241 6.370104 7.773264 7.534086 2.805700 1.105680 6.264409 6.633393 6.527975 3.459142 6.155487 5.276296 5.178810 5.330410 3.184874 7.457805 3.092171 6.502136 4.963445 3.094677 2.650488 3.842198 1.799354 1.792935 0.000000 0.3203137 0.1166873 0.0932127 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= 275 276 276 276 276 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18145 NPrTT= 90659 LenC2= 15284 LenP2D= 47115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.85D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 276 276 277 277 277 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1966.27414330768 -1966.31759847147 -0.043455163788 -1966.64598669537 -0.328388223903 -1966.65689065506 -0.010903959687 -1966.71520849248 -0.058317837423 -1966.71845956346 -0.003251070983 -1966.71855576517 -0.000096201706 -1966.71859600742 -0.000040242250 -1966.71860038285 -0.000004375435 -1966.71882582249 -0.000225439640 -1966.71882656017 -0.000000737678 -1966.71882633644 0.000000223731 -1966.71882689437 -0.000000557930 -1966.71882690637 -0.000000011998 -1966.71882690855 -0.000000002181 -1966.71882690873 -0.000000000186 -1966.71882690874 -0.000000000008 -1966.71882690872 0.000000000023 -1966.71882691 18 1.961325269907e+03 -9.619852153620e+03 3.197476431204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401395. IVT= 282060 IEndB= 282060 NGot= 2818572288 MDV= 1878006934 LenX= 1878006934 LenY= 1877920057 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.45023577e+00 8.58448770e-01 -8.47225384e-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 17 17 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025152535 0.032325191 0.001279435 -0.040372521 -0.002718354 -0.000253134 -0.000425999 -0.007781107 0.020478469 0.002180903 -0.025612212 0.002336129 0.013404825 0.025978486 -0.014184671 0.027208223 -0.017450499 0.011665276 0.027043972 0.038027122 0.003971607 0.011396278 -0.016798511 0.002857324 -0.010643699 -0.041552394 -0.000843911 -0.031037475 -0.003912977 0.000471186 -0.016041336 0.013094094 0.002460380 -0.002581342 0.000554936 0.006963764 0.022009087 0.016307612 0.001314777 -0.007134847 0.005154831 -0.003656518 -0.007825054 0.034059607 0.002235669 0.036761478 -0.009606592 -0.004407094 -0.033061026 -0.017363697 -0.000197957 0.011368743 -0.003863568 -0.000603287 -0.007100745 -0.008568207 -0.000676029 0.006798921 -0.005677390 -0.000361995 0.016992500 -0.006965294 -0.000010157 0.022399903 -0.010796526 -0.000403124 0.003141395 0.004859408 0.005170035 -0.003387253 -0.004745355 -0.008296474 -0.008367984 0.007519536 -0.002591324 -0.005819395 0.009579934 0.003493158 0.003763900 0.005583515 -0.000633276 0.006910831 -0.005385658 -0.006913309 -0.007940632 0.012984258 -0.002158520 0.004892246 -0.000247354 -0.003223508 0.001349597 0.002591082 -0.018615030 0.007689015 -0.016002315 -0.007067407 -0.003974748 0.005099065 0.002237801 -0.001454963 0.007128066 0.000216367 -0.006933161 -0.001007298 0.002539592 -0.002943758 -0.003600803 -0.000063547 -0.012091556 -0.008072684 0.009375206 0.000779315 -0.004742087 -0.001074562 0.005868384 0.002805797 -0.005358903 0.001091856 0.001373889 0.006575862 -0.005821135 0.000883596 -0.000181186 0.001934059 -0.007083697 -0.000405772 0.005125733 0.003644553 -0.003461343 0.041552394 0.012821460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1966.76335982123 -1966.76338212484 -0.000022303614 -1966.76338181466 0.000000310188 -1966.76338231646 -0.000000501805 -1966.76338233446 -0.000000018004 -1966.76338234466 -0.000000010201 -1966.76338234520 -0.000000000537 -1966.76338234519 0.000000000015 -1966.76338234521 -0.000000000027 -1966.76338235 9 1.959361467005e+03 -9.570856093048e+03 3.174147789053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401395. IVT= 282060 IEndB= 282060 NGot= 2818572288 MDV= 1878006934 LenX= 1878006934 LenY= 1877920057 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.710276 -100.704970 -18.820076 -18.809146 -18.782537 -18.781992 -14.073733 -14.028627 -13.990638 -10.036615 -10.016208 -10.001389 -9.990528 -9.981698 -9.978402 -9.975897 -9.969468 -9.966230 -9.949207 -9.947710 -9.940116 -9.924385 -9.895869 -9.884095 -9.189207 -9.183910 -7.015320 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57.413376 57.401516 57.411335 57.414364 57.410581 57.393418 57.404551 57.395223 57.374975 57.376509 57.395272 57.395281 57.398001 57.384600 80.072063 80.072065 80.069340 105.851133 105.848070 105.845910 105.843016 561.867227 562.045935 1.959361467005D+03 PT17642.900S 2017-08-27T12:06:21.000+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 Cl Cl O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.002969 0.009449 -0.279072 -0.418146 -0.399715 -0.415685 -0.236068 -0.343623 -0.036591 -0.172018 -0.186563 -0.218148 -0.078914 -0.359994 0.357472 0.182230 -0.023111 -0.366314 -0.053705 -0.306057 -0.127387 -0.121770 -0.724839 -0.682016 0.270705 0.274716 0.278660 0.227918 0.198484 0.244179 0.359641 0.337994 0.343043 0.252596 0.244370 0.275124 0.359800 0.230072 0.198242 0.234761 0.262876 0.208064 0.196375 0.00000 -18.78199 -14.07373 -14.02863 -13.99064 -10.03662 -10.01621 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74384 1.22401 0.97478 1.00990 1.09128 0.92261 1.79572 1.78891 1.80278 0.22774 0.22843 0.22775 0.83514 0.74710 0.91905 0.81598 0.69412 0.97590 0.74384 1.22401 0.97474 1.01003 1.09123 0.92234 1.78299 1.80313 1.80128 0.22888 0.22715 0.22789 0.67159 0.93005 0.89966 0.58717 0.94510 0.95033 1.13240 0.85933 0.94075 0.94084 0.95262 1.30510 1.14831 0.21136 0.47305 0.36977 1.13228 0.85956 0.93633 0.91812 1.09151 1.26488 1.10040 0.33287 0.46594 0.37553 1.13233 0.85945 0.94586 0.91381 1.22462 1.26409 0.95544 0.45784 0.46069 0.21745 1.13237 0.85947 0.94787 0.91094 1.23799 1.09629 1.09644 0.47165 0.37745 0.30952 1.15914 0.83099 0.81491 0.74414 0.96702 0.95045 1.18069 0.10397 0.10386 0.41907 1.15907 0.83117 0.81657 0.73681 0.98189 0.98279 1.16798 0.14687 0.12431 0.43549 1.15972 0.83032 0.87781 0.77570 0.88013 1.10008 0.95372 -0.07017 0.28320 0.30343 1.17448 0.81401 0.74759 0.58242 0.74252 0.83234 0.94281 0.03414 0.09592 0.13808 1.17445 0.81403 0.74237 0.58410 0.91588 0.88252 0.74704 0.16916 0.11076 0.02385 1.17442 0.81398 0.73999 0.57163 0.85117 0.92561 0.78191 0.05699 0.16950 0.08351 1.17450 0.81390 0.75168 0.54446 0.82593 0.91847 0.79355 0.00149 0.13407 0.08055 1.17438 0.81417 0.74348 0.61766 0.90618 0.78133 0.91025 0.13877 0.07827 0.20229 1.17428 0.81396 0.75573 0.31953 0.81371 0.95130 0.84853 -0.05319 -0.11104 0.20143 1.17440 0.81421 0.78341 0.19315 0.89774 0.80704 0.83705 -0.01501 0.11462 0.18057 1.17433 0.81392 0.76241 0.38603 0.91606 0.85880 0.82668 -0.07866 0.15080 0.20475 1.17427 0.81410 0.74107 0.51591 0.88616 0.93233 0.83107 -0.01300 0.17998 0.25589 1.17439 0.81419 0.73674 0.54006 0.92582 0.75440 0.89642 0.07346 0.05912 0.04790 1.17432 0.81406 0.74761 0.55275 0.89853 0.93212 0.80121 0.05885 0.11196 0.22532 1.17441 0.81397 0.73366 0.69890 0.86344 0.81396 0.87356 0.00640 -0.11165 0.23418 1.17443 0.81397 0.73763 0.68520 0.77156 0.92481 0.85236 -0.00970 -0.09311 0.22640 1.17423 0.81431 0.72280 0.71193 0.87953 0.92729 0.90731 0.15120 0.24390 0.20306 1.17425 0.81432 0.72661 0.68404 0.93243 0.91713 0.85837 0.23354 0.20956 0.12782 0.51582 0.22664 0.51525 0.23390 0.51536 0.23274 0.51107 0.22253 0.51191 0.28950 0.51179 0.23842 0.47358 0.13488 0.46979 0.15083 0.48265 0.15403 0.51098 0.22568 0.51394 0.24330 0.50755 0.21434 0.48671 0.16055 0.50952 0.26427 0.50749 0.26507 0.51018 0.26603 0.50867 0.23510 0.50995 0.27914 0.50943 0.28721 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 Cl Cl O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.025040 -0.021422 -0.333530 -0.477409 -0.431595 -0.439985 -0.274248 -0.382948 -0.093953 -0.104328 -0.164145 -0.168697 -0.038608 -0.366771 0.285766 0.212826 -0.015104 -0.317768 -0.022504 -0.316727 -0.100831 -0.083552 -0.735561 -0.678075 0.257538 0.250854 0.251901 0.266395 0.198589 0.249794 0.391548 0.379375 0.363326 0.263345 0.242753 0.278116 0.352734 0.226215 0.227436 0.223785 0.256238 0.210912 0.203354 0.00000 1.54666796e+00 4.92112468e-01 7.30653534e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9312 1.2508 1.8571 4.5242 -187.5455 -151.1872 -155.0188 -0.4691 4.0587 5.5150 -22.9616 13.3966 9.5650 -0.4691 4.0587 5.5150 205.7879 -59.5366 77.8638 66.7827 -40.6922 42.9851 61.5409 -19.6893 51.6429 14.3796 -10942.4363 -3566.1954 -826.9827 571.2763 -523.2873 257.4710 254.4759 -413.3215 167.7760 -2278.6215 -1811.0209 -796.0747 149.5354 -59.2714 93.5737 0 -1966.7633823 3.897E-9 1.589E-5 -17.0714205,9.9600522,7.1113683,-0.3487956,3.017521,4.1002667 C01 [X(C15H19Cl2N3O4)] 1.546668 0.4921125 0.7306535 @ 0.000001217 0.000014793 -0.000000858 -0.000010091 0.000004754 -0.000004909 -0.000041544 -0.000002391 -0.000030095 0.000014755 -0.000015564 -0.000037959 0.000003297 0.000011527 -0.000020718 0.000013340 -0.000010341 0.000024901 0.000017161 0.000001819 -0.000017841 -0.000027639 -0.000022694 0.000032022 -0.000017541 -0.000015438 0.000006632 0.000022531 0.000010964 0.000041677 0.000030635 0.000020157 0.000025582 -0.000049451 -0.000009231 0.000065515 0.000021261 -0.000004243 0.000001501 -0.000028300 0.000001261 -0.000024385 0.000004443 -0.000012868 0.000025036 -0.000003341 0.000025220 -0.000012765 0.000033544 0.000000662 -0.000007311 0.000002008 0.000017854 -0.000010470 -0.000001983 0.000019613 -0.000004616 -0.000002685 -0.000006906 -0.000011976 -0.000005932 -0.000019647 -0.000009068 0.000019975 0.000029274 0.000005285 0.000002363 -0.000002980 -0.000014519 -0.000010313 -0.000007536 -0.000000945 0.000004689 0.000003396 0.000005740 0.000012792 -0.000000734 -0.000004942 0.000008636 0.000004687 -0.000002447 0.000004821 -0.000016991 0.000003499 0.000012547 -0.000014212 0.000000912 0.000009203 -0.000000857 -0.000003375 -0.000007812 0.000004477 -0.000007227 0.000009739 -0.000012826 0.000002863 0.000001361 0.000025834 -0.000025291 -0.000000645 0.000001641 0.000002324 -0.000006452 -0.000007881 -0.000000299 -0.000001187 0.000006564 -0.000002452 -0.000004322 -0.000009171 0.000003618 -0.000010104 -0.000002046 0.000007208 -0.000004808 -0.000004645 -0.000007670 -0.000010216 -0.000004794 0.000008147 -0.000004015 -0.000001013 -0.000000579 0.000000143 -0.000000589 -0.000001720 -0.000002079 0.000001104 0.000001975 357.0841999999998 AuxInfo=1/0/N:23,24,20,18,14,19,22,21,17,15,13,12,11,10,16,2,1,8,9,7,6,5,4,3/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,15.3,19.2/rA:43ClClOOOONNN2CCCCCC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s7;s4s10;s5s11;s3s12;s6s13;s7;s7s8s9;s9s15;s15;s8;s17;s1s18;s2s20s21;s19;s19;s10;s11;s12;s13;s14;s14;s4;s5;s8;s18;s19;s20;s6;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000122872 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H19Cl2N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 357.0841999999998 0 1 AuxInfo=1/0/N:23,24,20,18,14,19,22,21,17,15,13,12,11,10,16,2,1,8,9,7,6,5,4,3/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,15.3,19.2/rA:43ClClOOOONNN2CCCCCC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s7;s4s10;s5s11;s3s12;s6s13;s7;s7s8s9;s9s15;s15;s8;s17;s1s18;s2s20s21;s19;s19;s10;s11;s12;s13;s14;s14;s4;s5;s8;s18;s19;s20;s6;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15237.inp" -scrdir="/scratch/" chk=000122872-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000122872 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 35 35 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000226 0.000064 0.051860 0.014411 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.014030e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2470.5834124964 294 676 294 98 98 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 43 43 43 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 0 357.0841999999998 AuxInfo=1/0/N:23,24,20,18,14,19,22,21,17,15,13,12,11,10,16,2,1,8,9,7,6,5,4,3/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,15.3,19.2/rA:43ClClOOOONNN2CCCCCC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s7;s4s10;s5s11;s3s12;s6s13;s7;s7s8s9;s9s15;s15;s8;s17;s1s18;s2s20s21;s19;s19;s10;s11;s12;s13;s14;s14;s4;s5;s8;s18;s19;s20;s6;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.278456 0.000000 7.248216 8.364610 0.000000 5.827912 6.888703 3.308945 0.000000 7.948477 9.450172 3.698913 2.625124 0.000000 10.085553 10.973235 2.855987 5.368875 4.623143 0.000000 5.341457 5.979329 2.427147 2.772135 4.721182 5.019696 0.000000 7.647486 7.601756 2.778106 4.080401 5.410430 3.930146 2.449818 0.000000 6.020801 5.320661 4.298766 4.181280 6.406743 6.224360 2.312378 2.410332 0.000000 5.789836 7.068021 1.469199 2.533558 3.748833 4.302051 1.472067 3.135904 3.744784 0.000000 5.767646 7.314889 2.438019 1.458615 2.506791 4.817997 2.536975 4.142384 4.581228 1.574532 0.000000 7.284229 8.849765 2.386291 2.376966 1.444507 3.885642 3.657129 4.526266 5.612280 2.465279 1.558480 0.000000 7.995235 9.145611 1.503087 3.001088 2.509683 2.468645 3.383880 3.423050 5.067791 2.414135 2.416244 1.546800 0.000000 9.379062 10.599117 2.429560 4.483814 3.310948 1.470248 4.713455 4.307047 6.305392 3.688738 3.810170 2.610642 1.523308 0.000000 4.067987 4.600795 3.763953 3.179120 5.521734 6.426156 1.412112 3.579619 2.340111 2.526048 3.178980 4.597460 4.644994 6.040542 0.000000 6.327597 6.273524 2.970802 3.496381 5.391493 4.924268 1.429374 1.363080 1.353923 2.640300 3.634919 4.474344 3.786501 4.978286 2.272284 0.000000 4.636775 4.084572 4.659081 4.006034 6.474126 7.018443 2.267652 3.519054 1.403663 3.681790 4.357644 5.671494 5.487339 6.855614 1.439119 2.192290 0.000000 2.770610 4.139816 4.576857 3.613048 5.860410 7.386412 2.573438 4.931709 3.673472 3.147926 3.449997 4.988103 5.407331 6.801497 1.405236 3.661899 2.495729 0.000000 8.769265 8.246123 4.154696 5.256212 6.519817 4.576101 3.822767 1.483382 2.941598 4.615181 5.527063 5.805820 4.593198 5.256118 4.752782 2.496223 4.303560 6.152079 0.000000 4.144934 2.773166 6.025093 4.997815 7.577060 8.427042 3.603724 4.867465 2.547866 4.939251 5.455789 6.867682 6.828202 8.230396 2.460158 3.578018 1.410053 2.890366 5.475541 0.000000 1.815400 2.813115 5.950081 4.674658 7.055676 8.725574 3.779081 5.945020 4.208382 4.542012 4.753631 6.309914 6.754453 8.178192 2.402986 4.598207 2.821398 1.415569 6.995914 2.468706 0.000000 2.822821 1.815657 6.548981 5.260667 7.813831 9.172803 4.168293 5.915414 3.775134 5.263231 5.597150 7.120655 7.355332 8.795313 2.785146 4.562197 2.421878 2.468164 6.711060 1.411549 1.416786 0.000000 10.035243 9.690344 4.482550 6.254200 7.013210 3.996000 4.868565 2.447476 4.387102 5.338604 6.315098 6.272892 4.841046 5.048910 5.981366 3.729732 5.705616 7.345065 1.541683 6.922327 8.302933 8.119263 0.000000 9.124495 8.390542 4.951727 5.184652 6.451286 5.232648 4.484483 2.499263 3.373378 5.292951 5.826197 6.061643 4.993653 5.747070 5.258386 3.201996 4.676124 6.622026 1.546216 5.702352 7.355649 6.964383 2.562622 0.000000 5.488025 7.103584 2.082882 3.406307 4.447364 4.864083 2.102596 3.935538 4.360411 1.106258 2.222972 3.088427 3.208950 4.248331 2.799028 3.373761 4.090923 3.058156 5.409414 5.222722 4.451062 5.345228 6.048893 6.245227 0.000000 5.165473 7.155832 3.289250 2.125371 3.005969 5.736958 3.166311 5.110855 5.251383 2.230676 1.105794 2.233419 3.380630 4.637726 3.434958 4.443556 4.754312 3.240419 6.524274 5.669483 4.473003 5.531562 7.345408 6.850131 2.395901 0.000000 7.558166 9.438640 2.772817 3.321324 2.057084 4.119868 4.305805 5.300506 6.433199 2.916266 2.202657 1.104353 2.189151 2.746010 5.207373 5.258040 6.409547 5.417572 6.626300 7.585437 6.767113 7.718580 6.961611 7.026064 3.174228 2.456611 0.000000 8.163669 8.957650 2.136728 2.801982 2.696092 2.733778 3.385697 2.970897 4.624485 2.854574 2.780516 2.191879 1.108607 2.181493 4.612732 3.443167 5.208131 5.541220 3.945567 6.534305 6.789468 7.206319 4.317736 4.078729 3.848005 3.857931 3.097471 0.000000 9.416357 10.921619 2.700724 4.971646 3.659559 2.138582 5.086912 5.025047 6.914337 3.862122 4.015167 2.810793 2.170486 1.109793 6.357199 5.568997 7.325633 6.952976 6.086205 8.678597 8.362509 9.115953 5.852766 6.718621 4.145047 4.635994 2.495584 3.099705 0.000000 10.061827 11.271707 3.396858 4.798657 3.139557 2.063249 5.515602 5.021781 6.999948 4.525452 4.334603 2.939136 2.157236 1.101832 6.798002 5.723235 7.572593 7.540345 5.828492 8.922531 8.888753 9.492481 5.591970 6.073813 5.164331 5.145544 3.116927 2.497937 1.801957 0.000000 5.025169 5.923668 3.854599 0.990294 3.581261 6.131201 2.622053 4.230051 3.752064 2.807811 2.036585 3.276073 3.834932 5.349393 2.586182 3.361671 3.326085 2.923271 5.363278 4.153567 3.819523 4.340475 6.534132 5.279735 3.563076 2.412932 4.136039 3.601188 5.814474 5.737241 0.000000 7.587268 8.850897 3.948060 2.032304 0.997161 5.063841 4.487967 5.188351 5.925983 3.795463 2.479955 1.976855 2.859660 3.910812 5.155882 5.057862 5.973484 5.537926 6.223206 7.001551 6.626761 7.271868 6.891974 5.977527 4.621914 3.046284 2.838557 2.700514 4.423064 3.766696 2.939534 0.000000 7.959694 8.281783 2.006246 4.046175 4.918684 2.968627 2.620396 1.022524 3.296230 2.793770 3.832116 3.937349 2.663234 3.369720 3.958158 2.044890 4.220820 5.192264 2.184081 5.617203 6.359915 6.530991 2.560926 3.185858 3.560419 4.826153 4.602758 2.417910 4.050405 4.163511 4.397719 4.875784 0.000000 2.869918 4.986430 4.451839 3.632447 5.515753 7.296204 2.959215 5.408737 4.547766 3.001566 3.124533 4.602493 5.238823 6.557633 2.207979 4.270344 3.503699 1.093760 6.751076 3.983519 2.173561 3.451012 7.814407 7.277153 2.661178 2.619983 4.837383 5.566686 6.555196 7.293559 3.136331 5.340285 5.472415 0.000000 8.621893 7.789791 4.823835 5.857239 7.393938 5.519310 4.063008 2.097936 2.678565 5.084545 6.123358 6.604325 5.477009 6.204730 4.751540 2.670391 4.054150 6.142285 1.106777 5.065925 6.823466 6.371865 2.182898 2.164275 5.755685 7.036774 7.398389 4.903894 6.955804 6.851751 5.797567 7.060033 2.935996 6.854020 0.000000 5.006401 2.900316 6.822631 5.821835 8.400855 9.040957 4.449319 5.282412 2.872174 5.855300 6.397357 7.747564 7.593061 8.963486 3.459646 4.122312 2.182193 3.982687 5.610278 1.092359 3.459079 2.183609 7.080566 5.718771 6.200975 6.686770 8.522260 7.189872 9.486518 9.628686 4.993431 7.771427 6.143950 5.075705 5.055552 0.000000 9.754846 10.645863 2.568545 5.536072 5.110979 0.991049 4.702776 3.680452 5.939565 4.027594 4.837898 4.132574 2.733614 2.010631 6.103238 4.635443 6.707388 7.058704 4.410445 8.112733 8.394870 8.846028 3.810634 5.334429 4.433602 5.702558 4.282325 3.143489 2.340149 2.878703 6.202062 5.543679 2.682956 6.972113 5.222452 8.738132 0.000000 10.904663 10.304394 5.575251 7.162795 7.925393 4.869087 5.850553 3.412535 5.060237 6.406214 7.336102 7.280890 5.849145 5.992196 6.877148 4.613910 6.437475 8.265152 2.182236 7.553289 9.137273 8.826412 1.103236 2.778947 7.132036 8.378674 8.000523 5.242335 6.831086 6.432286 7.409588 7.754522 3.642038 8.800726 2.552557 7.570025 4.755698 0.000000 10.316985 10.234054 4.160574 5.995386 6.360103 3.122073 5.015382 2.702917 4.930773 5.212645 6.019396 5.721186 4.227798 4.229155 6.256687 4.062017 6.176330 7.571243 2.195806 7.469462 8.638625 8.591428 1.107445 2.855372 5.982573 7.085999 6.385758 3.696144 5.101006 4.652670 6.432711 6.318969 2.476096 7.924649 3.107363 7.727965 3.147367 1.786479 0.000000 10.030966 9.805139 4.434845 6.665551 7.414707 4.029210 4.925293 2.727647 4.628998 5.330900 6.506524 6.498462 5.059432 5.163035 6.046072 3.918175 5.859918 7.358241 2.199277 7.081527 8.342363 8.220439 1.105410 3.526460 5.863352 7.469982 7.053092 4.762257 5.796875 5.857429 6.928124 7.395203 2.682882 7.774322 2.510137 7.289011 3.589069 1.787455 1.796552 0.000000 8.355820 7.464919 5.122024 4.743335 6.372670 5.896436 4.172992 2.739274 2.791169 5.155331 5.566359 6.035036 5.201242 6.190273 4.691553 2.947014 3.966922 6.002467 2.187622 4.859291 6.596874 6.115013 3.515697 1.103144 6.113729 6.512309 7.051306 4.281257 7.126854 6.528849 4.664566 5.770087 3.574600 6.744282 2.502039 4.834283 5.980785 3.800692 3.846777 4.363614 0.000000 10.021129 9.014789 5.983629 6.258724 7.476648 5.995233 5.516941 3.452888 4.156099 6.371543 6.931364 7.134935 6.021196 6.653441 6.220494 4.174044 5.488003 7.590852 2.189181 6.381853 8.232549 7.709936 2.834633 1.105465 7.296901 7.953129 8.092845 5.097463 7.642443 6.928719 6.322178 6.992049 4.129359 8.298698 2.496001 6.231089 6.101877 2.600682 3.254240 3.822468 1.789100 0.000000 9.479193 9.027367 4.744143 4.900211 5.774036 4.669026 4.703139 2.796209 4.071574 5.240283 5.563710 5.549978 4.467840 5.112138 5.617543 3.625956 5.265964 6.924236 2.196241 6.370103 7.773263 7.534086 2.805700 1.105680 6.264408 6.633393 6.527974 3.459142 6.155486 5.276296 5.178809 5.330410 3.184873 7.457804 3.092171 6.502135 4.963445 3.094678 2.650488 3.842198 1.799353 1.792935 0.000000 C15H19Cl2N3O4 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 0 357.0841999999998 AuxInfo=1/0/N:23,24,20,18,14,19,22,21,17,15,13,12,11,10,16,2,1,8,9,7,6,5,4,3/E:(1,2)/CRV:3.3,4.3,7.3,8.3,9.3,10.3,15.3,19.2/rA:43ClClOOOONNN2CCCCCC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s3s7;s4s10;s5s11;s3s12;s6s13;s7;s7s8s9;s9s15;s15;s8;s17;s1s18;s2s20s21;s19;s19;s10;s11;s12;s13;s14;s14;s4;s5;s8;s18;s19;s20;s6;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3203136 0.1166873 0.0932127 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= 18145 NPrTT= 90659 LenC2= 15284 LenP2D= 47115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.85D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 276 276 276 277 277 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1966.35322229815 -1966.34167169411 0.011550604040 -1966.67515343166 -0.333481737552 -1966.64496263289 0.030190798768 -1966.75721131342 -0.112248680526 -1966.76289748345 -0.005686170034 -1966.76314563454 -0.000248151083 -1966.76323230363 -0.000086669098 -1966.76323939480 -0.000007091163 -1966.76341865626 -0.000179261466 -1966.76341871172 -0.000000055454 -1966.76341888605 -0.000000174338 -1966.76341933824 -0.000000452181 -1966.76341936062 -0.000000022381 -1966.76341936252 -0.000000001903 -1966.76341936266 -0.000000000137 -1966.76341936263 0.000000000023 -1966.76341936266 -0.000000000030 -1966.76341936 18 1.959361162707e+03 -9.570855691263e+03 3.174147696697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=953401879. IVT= 282544 IEndB= 282544 NGot= 2818572288 MDV= 1878006450 LenX= 1878006450 LenY= 1877919573 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=953132144. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 6.43D+02 1.81D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 1.38D+02 2.60D+00. 129 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 8.29D-01 1.77D-01. 129 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 1.96D-03 6.90D-03. 96 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 5.30D-07 6.88D-05. 13 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 4.67D-11 6.87D-07. 2 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 6.90D-15 6.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 627 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.095 21.574 216.314 -5.299 12.949 135.340 557.159 45.418 391.001 -17.976 38.903 232.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4027.400S 2017-08-27T12:15:02.000+02:00 -100.71028 -100.70496 -18.82007 -18.80916 -18.78254 -18.78198 -14.07375 -14.02864 -13.99065 -10.03662 -10.01622 -10.00139 -9.99052 -9.98169 -9.97841 -9.97590 -9.96946 -9.96624 -9.94921 -9.94772 -9.94012 -9.92438 -9.89587 -9.88409 -9.18921 -9.18390 -7.01532 -7.01004 -7.00106 -7.00069 -6.99579 -6.99532 -1.00909 -0.97897 -0.95891 -0.94913 -0.94636 -0.86867 -0.83539 -0.82603 -0.77728 -0.76004 -0.73953 -0.72748 -0.71466 -0.68865 -0.66057 -0.64788 -0.62579 -0.59514 -0.58628 -0.57799 -0.56924 -0.54709 -0.53693 -0.52402 -0.51237 -0.49074 -0.48875 -0.48146 -0.46644 -0.45934 -0.44239 -0.43305 -0.43173 -0.41728 -0.41261 -0.41162 -0.40946 -0.40243 -0.39519 -0.38595 -0.37598 -0.36896 -0.36297 -0.35727 -0.35138 -0.35097 -0.34572 -0.33769 -0.33490 -0.31773 -0.31023 -0.30515 -0.30160 -0.30019 -0.28943 -0.28290 -0.28028 -0.27224 -0.26669 -0.26200 -0.24866 -0.24186 -0.23888 -0.23082 -0.21385 -0.18369 -0.06142 -0.04537 -0.03919 -0.02102 -0.00084 0.00952 0.01276 0.03270 0.03468 0.04948 0.06494 0.07725 0.08455 0.08802 0.09336 0.09784 0.09958 0.10745 0.10889 0.10996 0.11517 0.11953 0.12931 0.13981 0.14133 0.14917 0.15115 0.15649 0.15782 0.16082 0.16515 0.17405 0.17615 0.17983 0.19134 0.19565 0.19768 0.20281 0.20492 0.21057 0.22102 0.22679 0.22922 0.25109 0.25729 0.26430 0.27054 0.27529 0.28057 0.28678 0.28872 0.29694 0.30155 0.30584 0.31218 0.31636 0.32240 0.32999 0.33302 0.33503 0.34072 0.35426 0.35670 0.36021 0.36316 0.36728 0.36865 0.37350 0.37925 0.38394 0.38680 0.39111 0.39359 0.40685 0.41498 0.42855 0.43094 0.44180 0.44706 0.46152 0.46629 0.48431 0.49902 0.50402 0.50704 0.51634 0.52191 0.53696 0.54740 0.56931 0.57984 0.58960 0.60389 0.61050 0.62748 0.63800 0.65002 0.65330 0.65469 0.66474 0.67734 0.69131 0.69778 0.71377 0.72244 0.72866 0.73885 0.75420 0.76676 0.78635 0.80065 0.81900 0.82682 0.83745 0.85148 0.86443 0.86963 0.87925 0.88402 0.89730 0.90852 0.92957 0.93111 0.93578 0.95949 0.96775 0.96884 0.97668 0.98869 0.99661 1.01628 1.02489 1.03028 1.03797 1.04651 1.06285 1.07111 1.07622 1.08774 1.09625 1.10704 1.12643 1.13716 1.14638 1.15532 1.16432 1.18167 1.19388 1.21416 1.22399 1.25585 1.26318 1.27995 1.31684 1.34716 1.38382 1.40018 1.48237 1.52643 1.57376 1.63927 1.67460 1.73417 1.82023 5.85449 5.85646 5.89108 5.89769 5.92055 5.95985 8.75820 8.90639 22.27772 22.39669 22.45728 22.49472 22.50937 22.52658 22.53664 22.57823 22.58671 22.61834 22.63019 22.63546 22.64511 22.68366 22.76804 31.50010 31.54623 31.58730 41.46253 41.47055 41.50382 41.54245 217.65619 217.81959 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 Cl Cl O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.025097 -0.021433 -0.333477 -0.477348 -0.431635 -0.439971 -0.273893 -0.382762 -0.093945 -0.104625 -0.164235 -0.168623 -0.038635 -0.366844 0.285972 0.212385 -0.015183 -0.317988 -0.022643 -0.316887 -0.100673 -0.083429 -0.735600 -0.677970 0.257553 0.250909 0.251907 0.266446 0.198584 0.249806 0.391559 0.379373 0.363356 0.263453 0.242764 0.278136 0.352746 0.226239 0.227440 0.223788 0.256238 0.210888 0.203354 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 Cl Cl O O O O N N N C C C C C C C C C C C C C C C -0.025097 -0.021433 -0.333477 -0.085790 -0.052262 -0.087225 -0.273893 -0.019406 -0.093945 0.152928 0.086674 0.083285 0.227811 0.081546 0.285972 0.212385 -0.015183 -0.054534 0.220122 -0.038751 -0.100673 -0.083429 -0.058133 -0.007490 0.00000 1.54323014e+00 -6.10804430e-01 -6.42547116e-01 3.29094814e+02 2.15737026e+01 2.16313908e+02 -5.29907602e+00 1.29494605e+01 1.35340398e+02 -5.6646 -0.0028 -0.0024 0.0007 5.3954 6.9163 24.5663 31.9507 41.1334 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0514 31.9032 41.1332 43.8341 50.7176 67.3852 79.3908 89.1988 108.8248 111.1433 132.5031 179.4060 181.8148 186.4685 219.3696 226.4873 236.8965 246.0841 252.5857 270.2972 285.0267 303.5444 315.5087 327.5495 343.8795 370.4559 375.0785 385.2775 391.4367 415.1735 417.4243 428.7795 461.5432 472.2719 509.6487 527.3838 545.1173 586.5665 606.3917 621.3013 643.8519 650.2042 673.6113 685.6262 726.3963 730.7118 772.2988 790.7479 805.6377 820.1836 837.8258 856.4679 867.8479 898.0656 918.3005 924.8997 928.4800 949.1996 957.2482 967.6211 1006.2962 1009.3742 1036.5066 1052.2314 1076.7925 1087.6677 1110.3214 1123.6133 1134.6010 1159.9067 1163.1135 1183.9101 1191.4519 1204.8911 1211.8282 1222.2330 1254.4939 1259.0969 1270.0182 1294.8531 1299.6152 1314.1215 1318.4114 1334.1230 1338.6532 1347.5715 1351.9633 1355.9309 1374.0414 1376.6960 1378.4175 1392.7797 1397.8859 1400.4490 1454.5296 1458.4351 1462.2239 1465.1210 1471.5691 1483.1420 1491.6905 1559.3988 1602.7396 1629.1523 2976.3627 2977.5587 2982.2517 3003.3959 3004.8299 3009.7443 3024.7006 3050.6320 3069.4417 3080.4656 3094.6112 3097.4411 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