Gaussian 09 GINC-KIMIK2028 CBGUSER 000296847 EM64L-G09RevD.01 22-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 283.64439999999985 0 1 AuxInfo=1/0/N:21,20,19,18,17,14,10,9,13,8,16,15,5,12,4,7,6,11,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,14.3,18.3,20.1/rA:38ClOO1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s5s7;s4;s5s9;s2s3;s11;s12;s12;s13;s15;s14s16;s15;s16;s18;s19s20;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6313.inp" -scrdir="/scratch/" chk=000296847.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296847 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 4 5 5 5 5 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 6 7 11 11 6 7 9 22 6 8 10 23 24 8 25 26 27 10 28 29 30 31 12 13 14 15 32 17 33 16 18 17 19 34 20 35 21 36 21 37 38 1.7806 1.4629 1.3817 1.2102 1.5531 1.5579 1.5516 1.0958 1.556 1.5544 1.5534 1.0958 1.1047 1.551 1.1052 1.0996 1.103 1.5541 1.1029 1.0994 1.099 1.1023 1.4812 1.3781 1.4303 1.4281 1.094 1.3705 1.0936 1.4205 1.4322 1.4317 1.4318 1.0897 1.3717 1.0898 1.3721 1.0892 1.4268 1.0892 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 6 7 7 9 6 6 6 8 8 10 1 1 1 4 4 5 2 2 2 4 4 8 5 5 5 7 7 26 4 4 4 10 10 28 5 5 5 9 9 30 2 2 3 11 11 13 12 12 15 12 12 17 13 13 16 15 15 17 14 14 16 15 15 20 16 16 21 18 18 21 19 19 20 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 7 9 22 9 22 22 8 10 23 10 23 23 4 5 24 5 24 24 4 8 25 8 25 25 7 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 3 12 12 13 14 14 15 32 32 17 33 33 16 18 18 17 19 19 16 34 34 20 35 35 21 36 36 21 37 37 20 38 38 118.164 100.1324 102.2505 116.1918 106.566 114.5976 115.2749 100.0972 102.0227 115.9573 108.2808 114.5557 114.3151 112.2803 112.2207 107.6278 94.768 114.5052 115.1979 105.3258 107.9789 109.4818 104.3482 114.6085 114.4935 103.022 112.4459 111.7671 112.0649 111.0043 106.6461 103.6045 110.6711 112.3331 111.3496 112.2923 106.6863 103.7388 112.0265 110.9434 112.1411 111.2794 106.805 121.0681 110.4489 128.483 122.1314 117.1798 120.6885 120.1196 120.4721 119.4083 120.0324 118.3499 121.6177 119.2796 121.4303 119.2901 119.2981 119.0885 121.6134 120.5817 120.7215 118.6969 120.3661 118.6697 120.9642 120.3578 118.6729 120.9693 120.3401 120.9549 118.705 120.5574 120.8393 118.6033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 11 11 11 7 7 7 7 7 9 9 9 22 22 22 6 6 6 9 9 9 22 22 22 6 6 6 7 7 7 22 22 22 8 8 8 10 10 10 23 23 23 6 6 6 10 10 10 23 23 23 6 6 6 8 8 8 23 23 23 2 2 2 4 4 4 25 25 25 4 4 4 28 28 28 29 29 29 2 2 3 3 11 11 14 14 11 11 13 13 12 12 32 32 12 12 33 33 13 13 18 18 13 13 16 16 15 15 19 19 15 15 17 17 15 15 35 35 16 16 36 36 18 18 37 37 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 8 25 3 12 1 5 24 1 5 24 1 5 24 2 8 25 2 8 25 2 8 25 10 28 29 10 28 29 10 28 29 1 4 24 1 4 24 1 4 24 7 26 27 7 26 27 7 26 27 9 30 31 9 30 31 9 30 31 5 26 27 5 26 27 5 26 27 5 30 31 5 30 31 5 30 31 13 14 13 14 15 32 15 32 17 33 17 33 16 18 16 18 16 34 16 34 17 19 17 19 20 35 20 35 14 34 14 34 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 38 141.6337 -107.3228 17.9271 0.1564 -179.8514 172.1329 55.7554 -64.7446 62.5488 -53.8286 -174.3286 -63.8717 179.7508 59.2508 79.8133 -33.7932 -159.7975 -174.0432 72.3502 -53.6541 -45.2814 -158.888 75.1077 34.2096 -85.2393 155.6324 -70.4104 170.1407 51.0124 161.2228 41.7738 -77.3545 -174.0087 -57.5821 62.3672 -62.6824 53.7442 173.6934 62.2003 178.6269 -61.4239 37.4112 158.2563 -81.8303 -68.9474 51.8976 171.8111 162.1724 -76.9825 42.9309 -34.2084 -155.3698 85.3697 70.8101 -50.3513 -169.6118 -160.1744 78.6642 -40.5964 -113.9263 124.9689 5.843 -2.2212 -123.3259 117.5482 123.8553 2.7506 -116.3753 0.062 121.1465 -119.2864 119.0449 -119.8706 -0.3035 -121.3882 -0.3037 119.2634 3.8561 -176.3361 -176.1524 3.6554 179.8783 -0.0867 0.0771 -179.8879 -179.9323 -0.0116 -0.1216 179.7991 0.0166 -179.9681 179.982 -0.0027 0.0696 -179.9872 -179.8484 0.0947 -0.067 179.9687 179.918 -0.0463 -179.9768 0.0553 0.0385 -179.9294 0.0234 -179.9208 179.9868 0.0426 0.0243 -179.9928 -179.9392 0.0437 -0.0078 -179.9873 179.9593 -0.0202 0.0066 179.9899 -179.9759 0.0074 -0.0151 -179.9988 179.9649 -0.0188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 11449 LenP2D= 36342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.48D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00346 0.00664 0.01001 0.01668 0.01703 0.01710 0.01721 0.01728 0.01905 0.01932 0.01940 0.02015 0.02060 0.02069 0.02094 0.02122 0.02127 0.02174 0.02217 0.02271 0.02289 0.02559 0.02723 0.03230 0.03959 0.04380 0.04538 0.04657 0.04957 0.05058 0.05123 0.05508 0.05701 0.05836 0.06094 0.06424 0.06712 0.06763 0.06852 0.06892 0.07824 0.08249 0.09028 0.09570 0.10156 0.10412 0.11159 0.12981 0.15038 0.15992 0.15997 0.16000 0.16000 0.16002 0.16007 0.17302 0.19593 0.22001 0.22255 0.22398 0.23141 0.23404 0.23601 0.23940 0.24397 0.24651 0.24747 0.24845 0.25220 0.25546 0.25902 0.27094 0.27440 0.28282 0.29851 0.33172 0.33266 0.33353 0.33428 0.33490 0.33674 0.33745 0.33944 0.34121 0.34161 0.34397 0.34426 0.34654 0.34821 0.34839 0.34853 0.34904 0.34915 0.36837 0.37854 0.38629 0.39125 0.39668 0.40304 0.41068 0.41827 0.46757 0.48304 0.48677 0.49891 0.50038 0.87422 RFO step: Lambda=-2.19862809D-08. 1 2 0.00047410 0.00000014 0.00000023 0.00000021 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3.56926 2.82654 2.64931 2.37657 2.92862 2.92435 2.94860 2.07694 2.92734 2.95294 2.94192 2.07890 2.07808 2.96890 2.08322 2.08286 2.08638 2.97514 2.08293 2.08746 2.08640 2.08385 2.81518 2.64956 2.71555 2.70254 2.06824 2.63005 2.06838 2.74123 2.71214 2.71389 2.70802 2.07153 2.63852 2.07197 2.64082 2.07203 2.70665 2.06975 2.07032 2.02381 1.73880 1.79227 2.03622 1.86978 1.98495 2.01147 1.73335 1.78940 2.02273 1.88915 1.99352 2.00607 1.97902 1.98941 1.82665 1.66924 1.99756 2.00828 1.87166 1.94112 1.88213 1.80867 1.98288 1.97526 1.80365 1.95976 1.94771 1.95699 1.91346 1.88241 1.81059 1.92165 1.94453 1.93781 1.96845 1.88104 1.79809 1.94100 1.93501 1.96792 1.93566 1.88623 2.13865 1.96029 2.18424 2.13206 2.05516 2.09596 2.10661 2.08645 2.09012 2.09861 2.06171 2.12287 2.08003 2.12453 2.07863 2.07445 2.07593 2.13280 2.11071 2.09765 2.07483 2.10609 2.07514 2.10195 2.10630 2.07640 2.10049 2.09795 2.09882 2.08641 2.10147 2.09656 2.08515 2.88282 -1.43423 0.74113 0.01595 -3.12282 3.08932 1.00901 -1.09997 1.16690 -0.91341 -3.02239 -1.05034 -3.13066 1.04355 1.42802 -0.62658 -2.77724 -2.99492 1.23366 -0.91700 -0.75149 -2.80609 1.32644 0.55527 -1.51943 2.67774 -1.26693 2.94156 0.85554 2.78823 0.71353 -1.37249 -3.07283 -1.00075 1.09987 -1.13231 0.93977 3.04038 1.06706 3.13914 -1.04343 0.61790 2.73036 -1.43682 -1.24236 0.87009 2.98610 2.78192 -1.38881 0.72719 -0.61387 -2.72635 1.45772 1.20731 -0.90517 -3.00428 -2.82401 1.34669 -0.75242 -2.00055 2.16830 0.07800 0.00505 -2.10928 2.08360 2.16072 0.04638 -2.04392 0.03464 2.12869 -2.03649 2.09821 -2.09094 0.02707 -2.07174 0.02230 2.14031 0.01753 -3.12744 -3.12115 0.01706 3.13756 -0.00005 -0.00058 -3.13818 -3.13817 0.00217 0.00011 3.14046 0.00035 -3.14002 3.13795 -0.00242 0.00057 3.14128 -3.13973 0.00098 0.00032 -3.14050 3.14072 -0.00010 3.14020 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0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00006 0.00005 -0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00011 0.00001 -0.00005 0.00002 -0.00011 -0.00004 0.00010 0.00000 -0.00001 -0.00006 -0.00005 0.00000 0.00002 0.00010 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00006 0.00002 -0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00002 -0.00004 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00005 0.00000 0.00000 0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00009 -0.00009 -0.00008 0.00020 0.00002 -0.00009 -0.00009 0.00005 -0.00009 -0.00002 -0.00007 0.00003 0.00011 0.00006 0.00020 -0.00016 0.00002 0.00002 -0.00004 -0.00003 -0.00006 0.00014 -0.00021 0.00016 -0.00017 0.00012 0.00000 -0.00002 0.00004 -0.00007 0.00000 0.00005 0.00000 0.00000 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00005 -0.00004 -0.00001 0.00004 -0.00002 0.00002 -0.00006 0.00003 0.00001 0.00003 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00000 -0.00006 0.00006 -0.00001 -0.00006 0.00007 -0.00068 -0.00062 -0.00076 -0.00008 0.00000 -0.00004 0.00001 -0.00012 -0.00005 -0.00001 -0.00014 0.00007 0.00012 -0.00001 0.00008 0.00016 0.00021 0.00004 0.00013 0.00018 0.00003 0.00011 0.00016 0.00036 0.00045 0.00038 0.00038 0.00047 0.00041 0.00030 0.00039 0.00032 -0.00008 -0.00018 -0.00001 -0.00015 -0.00025 -0.00008 0.00007 -0.00002 0.00014 0.00022 0.00045 0.00055 0.00006 0.00029 0.00040 0.00014 0.00037 0.00048 0.00050 0.00053 0.00051 0.00046 0.00049 0.00047 0.00030 0.00033 0.00031 -0.00043 -0.00065 -0.00078 -0.00025 -0.00047 -0.00060 -0.00031 -0.00053 -0.00066 -0.00051 -0.00052 -0.00055 -0.00057 -0.00058 -0.00061 -0.00056 -0.00057 -0.00060 0.00022 0.00032 0.00030 0.00039 0.00013 -0.00003 0.00003 -0.00012 -0.00008 -0.00006 0.00001 0.00003 -0.00004 -0.00007 0.00012 0.00009 -0.00005 0.00005 -0.00007 0.00003 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00005 0.00005 -0.00004 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00003 0.00002 -0.00001 3.56937 2.82654 2.64926 2.37659 2.92851 2.92430 2.94869 2.07693 2.92733 2.95288 2.94187 2.07890 2.07810 2.96900 2.08321 2.08283 2.08640 2.97514 2.08293 2.08744 2.08643 2.08383 2.81512 2.64958 2.71553 2.70250 2.06824 2.63004 2.06838 2.74128 2.71210 2.71387 2.70798 2.07153 2.63854 2.07197 2.64084 2.07202 2.70660 2.06974 2.07032 2.02384 1.73878 1.79224 2.03624 1.86980 1.98504 2.01138 1.73327 1.78960 2.02275 1.88906 1.99343 2.00612 1.97894 1.98938 1.82657 1.66927 1.99767 2.00834 1.87186 1.94096 1.88215 1.80869 1.98284 1.97523 1.80359 1.95991 1.94751 1.95715 1.91329 1.88253 1.81059 1.92163 1.94456 1.93774 1.96846 1.88109 1.79808 1.94100 1.93505 1.96789 1.93565 1.88622 2.13864 1.96034 2.18421 2.13205 2.05519 2.09594 2.10664 2.08639 2.09015 2.09862 2.06174 2.12283 2.08002 2.12456 2.07861 2.07444 2.07592 2.13283 2.11072 2.09762 2.07484 2.10611 2.07517 2.10190 2.10631 2.07644 2.10044 2.09794 2.09876 2.08648 2.10147 2.09650 2.08522 2.88214 -1.43485 0.74037 0.01587 -3.12282 3.08929 1.00901 -1.10009 1.16685 -0.91342 -3.02253 -1.05027 -3.13054 1.04354 1.42810 -0.62642 -2.77703 -2.99488 1.23379 -0.91682 -0.75146 -2.80598 1.32660 0.55563 -1.51898 2.67812 -1.26654 2.94203 0.85594 2.78852 0.71392 -1.37217 -3.07291 -1.00093 1.09986 -1.13247 0.93952 3.04030 1.06713 3.13912 -1.04329 0.61812 2.73080 -1.43627 -1.24230 0.87038 2.98649 2.78206 -1.38844 0.72767 -0.61337 -2.72583 1.45823 1.20777 -0.90469 -3.00382 -2.82371 1.34702 -0.75211 -2.00098 2.16766 0.07722 0.00480 -2.10975 2.08300 2.16041 0.04586 -2.04458 0.03413 2.12816 -2.03704 2.09763 -2.09152 0.02646 -2.07230 0.02173 2.13971 0.01776 -3.12713 -3.12085 0.01746 3.13768 -0.00008 -0.00054 -3.13831 -3.13825 0.00212 0.00013 3.14049 0.00031 -3.14008 3.13807 -0.00233 0.00052 3.14133 -3.13980 0.00101 0.00032 -3.14051 3.14075 -0.00009 3.14022 -0.00076 -0.00018 -3.14116 -0.00074 -3.14155 3.14007 -0.00074 0.00030 3.14135 -3.14050 0.00054 0.00023 -3.14105 3.14120 -0.00008 -0.00026 3.14118 -3.14130 0.00014 -0.00001 -3.14145 3.14127 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.002946 0.000474 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.116673e-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 1 2 2 3 4 4 4 4 5 5 5 5 6 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 6 7 11 11 6 7 9 22 6 8 10 23 24 8 25 26 27 10 28 29 30 31 12 13 14 15 32 17 33 16 18 17 19 34 20 35 21 36 21 37 38 1.8888 1.4957 1.402 1.2576 1.5498 1.5475 1.5603 1.0991 1.5491 1.5626 1.5568 1.1001 1.0997 1.5711 1.1024 1.1022 1.1041 1.5744 1.1022 1.1046 1.1041 1.1027 1.4897 1.4021 1.437 1.4301 1.0945 1.3918 1.0945 1.4506 1.4352 1.4361 1.433 1.0962 1.3962 1.0964 1.3975 1.0965 1.4323 1.0953 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 6 6 6 7 7 9 6 6 6 8 8 10 1 1 1 4 4 5 2 2 2 4 4 8 5 5 5 7 7 26 4 4 4 10 10 28 5 5 5 9 9 30 2 2 3 11 11 13 12 12 15 12 12 17 13 13 16 15 15 17 14 14 16 15 15 20 16 16 21 18 18 21 19 19 20 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 7 9 22 9 22 22 8 10 23 10 23 23 4 5 24 5 24 24 4 8 25 8 25 25 7 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 3 12 12 13 14 14 15 32 32 17 33 33 16 18 18 17 19 19 16 34 34 20 35 35 21 36 36 21 37 37 20 38 38 115.9557 99.6261 102.6896 116.667 107.1303 113.7292 115.2485 99.3139 102.5252 115.8941 108.2405 114.2201 114.9396 113.3897 113.9847 104.6592 95.6403 114.4518 115.0659 107.2381 111.218 107.8384 103.629 113.6108 113.1742 103.3413 112.2862 111.5957 112.1271 109.6332 107.8541 103.7393 110.1026 111.4131 111.0281 112.7839 107.7758 103.0228 111.2108 110.8678 112.7535 110.905 108.0729 122.5357 112.3161 125.1479 122.1581 117.7518 120.0898 120.7001 119.5445 119.7549 120.2413 118.1271 121.6316 119.1767 121.7265 119.0968 118.8574 118.942 122.2006 120.9348 120.1863 118.879 120.6702 118.897 120.4328 120.6818 118.9691 120.349 120.2037 120.2536 119.5428 120.4055 120.124 119.4706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 11 11 11 7 7 7 7 7 9 9 9 22 22 22 6 6 6 9 9 9 22 22 22 6 6 6 7 7 7 22 22 22 8 8 8 10 10 10 23 23 23 6 6 6 10 10 10 23 23 23 6 6 6 8 8 8 23 23 23 2 2 2 4 4 4 25 25 25 4 4 4 28 28 28 29 29 29 2 2 3 3 11 11 14 14 11 11 13 13 12 12 32 32 12 12 33 33 13 13 18 18 13 13 16 16 15 15 19 19 15 15 17 17 15 15 35 35 16 16 36 36 18 18 37 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 7 7 7 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 8 25 3 12 1 5 24 1 5 24 1 5 24 2 8 25 2 8 25 2 8 25 10 28 29 10 28 29 10 28 29 1 4 24 1 4 24 1 4 24 7 26 27 7 26 27 7 26 27 9 30 31 9 30 31 9 30 31 5 26 27 5 26 27 5 26 27 5 30 31 5 30 31 5 30 31 13 14 13 14 15 32 15 32 17 33 17 33 16 18 16 18 16 34 16 34 17 19 17 19 20 35 20 35 14 34 14 34 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 165.1736 -82.1753 42.4636 0.9137 -178.9244 177.0051 57.8118 -63.0236 66.8586 -52.3347 -173.1701 -60.1801 -179.3733 59.7912 81.8193 -35.9006 -159.1242 -171.5964 70.6837 -52.54 -43.057 -160.7769 75.9994 31.8148 -87.0566 153.4229 -72.5895 168.539 49.0186 159.7538 40.8823 -78.6381 -176.0603 -57.3387 63.0177 -64.8768 53.8448 174.2012 61.1379 179.8595 -59.7841 35.4032 156.438 -82.3239 -71.1821 49.8526 171.0907 159.3922 -79.5731 41.6651 -35.1719 -156.2085 83.5213 69.1739 -51.8626 -172.1328 -161.8036 77.1598 -43.1104 -114.6231 124.2345 4.4689 0.2896 -120.8528 119.3816 123.8 2.6576 -117.108 1.9849 121.9647 -116.6824 120.2183 -119.802 1.551 -118.7022 1.2775 122.6305 1.0045 -179.1893 -178.8286 0.9777 179.7689 -0.0028 -0.033 -179.8047 -179.8039 0.1245 0.0065 179.9349 0.0201 -179.9096 179.7914 -0.1384 0.0327 179.982 -179.8931 0.0562 0.0182 -179.9376 179.9499 -0.0059 179.9203 -0.044 -0.0095 -179.9738 -0.0447 -179.9947 179.9096 -0.0404 0.0183 179.9851 -179.936 0.0308 0.0129 -179.9681 179.9767 -0.0044 -0.0152 179.9743 -179.9816 0.0079 -0.0005 -179.9901 179.9807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.64439999999985 AuxInfo=1/0/N:21,20,19,18,17,14,10,9,13,8,16,15,5,12,4,7,6,11,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,14.3,18.3,20.1/rA:38ClOO1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s5s7;s4;s5s9;s2s3;s11;s12;s12;s13;s15;s14s16;s15;s16;s18;s19s20;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.571615 0.000000 6.616596 2.258283 0.000000 2.771219 2.402464 4.039954 0.000000 2.772592 3.387358 4.988651 2.288046 0.000000 1.780584 2.912678 4.941589 1.553122 1.556024 0.000000 4.041587 1.462857 2.708609 1.557934 2.430659 2.385518 0.000000 4.041781 2.438458 3.626308 2.455654 1.554404 2.384421 1.550965 0.000000 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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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74380 1.22407 0.97392 1.01111 1.07996 0.92473 1.79794 1.78941 1.80163 0.22769 0.22831 0.22760 0.86245 0.75491 0.90721 0.84985 0.66935 0.94832 1.13231 0.85932 0.94096 0.90947 1.00295 1.18720 1.25913 0.19080 0.35350 0.47276 1.13243 0.85923 0.97102 0.83766 1.28200 1.10385 1.03023 0.40463 0.23515 0.36772 1.17436 0.81403 0.72708 0.57770 0.88510 0.83345 0.89076 0.07873 0.01390 0.18469 1.17437 0.81410 0.72621 0.56229 0.85525 0.84254 0.90521 0.00608 0.03960 0.18832 1.17444 0.81392 0.72346 0.73254 0.89878 0.78528 0.89263 0.26015 0.05639 0.14546 1.17446 0.81397 0.74604 0.57897 0.67669 0.95348 0.91140 -0.05495 0.11446 0.10220 1.17428 0.81416 0.72523 0.63615 0.91093 0.89518 0.86488 0.21222 0.15340 0.12074 1.17428 0.81423 0.72114 0.63328 0.84888 0.93069 0.88381 0.09773 0.24830 0.14266 1.17429 0.81425 0.72246 0.62974 0.89008 0.92817 0.84236 0.14824 0.25014 0.08168 1.17451 0.81378 0.80470 0.19889 0.91004 0.83706 0.74883 0.07494 0.11388 0.15484 1.17429 0.81385 0.75198 0.45778 0.89298 0.93728 0.80605 -0.04236 -0.24762 0.22822 1.17435 0.81382 0.75157 0.59659 0.93983 0.94425 0.73864 0.13355 0.20572 0.22373 1.17435 0.81398 0.75136 0.56125 0.92856 0.94814 0.74968 0.05117 0.17751 0.22455 1.17431 0.81378 0.75502 0.42538 0.92496 0.92442 0.77682 -0.22102 -0.16226 0.20565 1.17434 0.81381 0.75851 0.42834 0.92682 0.92463 0.76600 -0.18942 -0.17153 0.19814 1.17435 0.81396 0.75220 0.54540 0.94877 0.92022 0.76260 0.16195 0.08962 0.24315 1.17436 0.81398 0.75484 0.53432 0.94814 0.92111 0.75858 0.14699 0.12469 0.24032 1.17435 0.81399 0.75416 0.53140 0.92322 0.94323 0.76336 0.11372 0.14394 0.24302 1.17438 0.81411 0.75488 0.52134 0.92529 0.93900 0.75905 -0.02880 0.14480 0.23990 1.17439 0.81411 0.75582 0.52532 0.94083 0.92561 0.75308 0.13656 -0.02469 0.23558 0.51701 0.20385 0.51900 0.22239 0.51203 0.17344 0.51128 0.22227 0.51513 0.26577 0.51122 0.23487 0.51384 0.22262 0.51746 0.26402 0.51782 0.26887 0.51475 0.22369 0.51196 0.21309 0.51169 0.21917 0.51817 0.23701 0.51859 0.23435 0.51868 0.23637 0.51855 0.24593 0.51841 0.24725 -1.4441 0.3690 0.8866 1.7343 -111.1820 -134.9227 -131.1275 -7.6220 1.2796 0.2187 14.5621 -9.1787 -5.3834 -7.6220 1.2796 0.2187 -202.1288 -41.3967 22.1985 -98.2355 -56.2488 12.1172 -11.6420 -19.3372 15.3124 -6.2118 -9252.8929 -2119.4403 -416.2387 -434.1042 10.7534 -316.4548 -61.2476 24.1291 -63.4456 -1958.5136 -1803.0122 -430.2468 11.3566 7.1994 -64.5000 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 0 283.64439999999985 AuxInfo=1/0/N:21,20,19,18,17,14,10,9,13,8,16,15,5,12,4,7,6,11,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,14.3,18.3,20.1/rA:38ClOO1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s5s7;s4;s5s9;s2s3;s11;s12;s12;s13;s15;s14s16;s15;s16;s18;s19s20;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.698504 0.000000 6.749845 2.333158 0.000000 2.879804 2.450275 4.237435 0.000000 2.888907 3.484002 4.761371 2.296368 0.000000 1.888772 2.969212 4.893391 1.549760 1.549081 0.000000 4.142552 1.495738 2.747836 1.547498 2.458268 2.366130 0.000000 4.155598 2.531099 3.269711 2.451282 1.562630 2.371706 1.571074 0.000000 3.198456 3.805632 5.104452 1.560329 2.450894 2.428737 2.500360 2.949565 0.000000 3.179136 4.338897 5.439863 2.465799 1.556798 2.422659 2.980733 2.527515 1.574375 0.000000 6.070861 1.401956 1.257626 3.737616 4.520491 4.284562 2.457294 3.225310 4.920230 5.373190 0.000000 6.861521 2.402266 2.440913 4.826585 5.691507 5.218814 3.780284 4.523061 6.174748 6.677861 1.489731 0.000000 6.528149 2.770618 3.697120 4.925928 5.943613 5.143013 4.265792 5.073344 6.424835 7.000451 2.531529 1.402089 0.000000 8.265093 3.720256 2.893186 6.148844 6.885787 6.572569 4.959833 5.575404 7.404573 7.857049 2.505580 1.437005 2.459901 0.000000 7.684459 4.200636 4.900624 6.296164 7.295931 6.438847 5.695633 6.458511 7.814358 8.398001 3.841997 2.461414 1.430124 2.852716 0.000000 8.971205 5.078391 5.142784 7.368074 8.269845 7.587560 6.545527 7.241301 8.827068 9.371365 4.342430 2.853777 2.484386 2.460577 1.450597 0.000000 9.194159 4.855098 4.284129 7.271731 8.057664 7.611878 6.204308 6.830086 8.613250 9.097882 3.791077 2.452863 2.840923 1.391765 2.485472 1.436129 0.000000 7.813132 5.094063 6.181112 6.863603 7.921364 6.866401 6.546735 7.318821 8.416196 9.034032 5.034262 3.781661 2.502748 4.287670 1.435201 2.487736 3.792678 0.000000 10.149897 6.472528 6.554249 8.705866 9.614330 8.871379 7.951704 8.634946 10.190074 10.746477 5.775403 4.286490 3.786344 3.780111 2.483887 1.433023 2.511848 2.841991 0.000000 9.126229 6.455467 7.360643 8.257606 9.289015 8.240425 7.922023 8.668719 9.808909 10.425230 6.278783 4.921816 3.774987 5.126878 2.460417 2.853602 4.289369 1.396245 2.455696 0.000000 10.219029 7.049432 7.520515 9.090010 10.061353 9.153812 8.544501 9.258075 10.622207 11.213316 6.591395 5.124906 4.278829 4.920248 2.848889 2.459714 3.783976 2.452164 1.397463 1.432296 0.000000 3.174344 2.621505 4.579261 1.099067 3.344894 2.266846 2.229698 3.437178 2.259546 3.457503 3.905723 4.770371 4.669027 6.125861 5.953899 7.096221 7.137064 6.397451 8.373845 7.767871 8.662481 0.000000 3.183303 4.292150 5.464859 3.342297 1.100109 2.257948 3.444139 2.250004 3.449307 2.253481 5.237219 6.313934 6.526171 7.455932 7.808900 8.766420 8.577986 8.384497 10.068803 9.712007 10.486676 4.341904 0.000000 2.414127 2.687117 4.751142 2.240959 2.247739 1.099675 2.658692 2.668235 3.443389 3.442196 3.947673 4.629307 4.385152 5.993652 5.597209 6.779355 6.916220 5.960284 8.011020 7.310475 8.238278 2.686709 2.684478 0.000000 5.025661 2.112517 2.481725 2.230821 3.263240 3.360561 1.102394 2.246483 2.721638 3.389217 2.593555 4.011529 4.722022 5.003052 6.127707 6.823983 6.314144 7.093245 8.244344 8.435409 8.946342 2.729866 4.265734 3.750731 0.000000 5.018061 3.313173 3.344334 3.225809 2.227777 3.348709 2.233295 1.102200 3.303254 2.715208 3.693918 5.089694 5.850485 5.953656 7.228984 7.866655 7.278056 8.199681 9.277964 9.527898 10.013012 4.226209 2.755108 3.757480 2.420527 0.000000 4.597179 2.510298 3.130874 3.193504 2.220528 2.810418 2.202920 1.104065 3.967215 3.503192 2.970969 4.059326 4.598311 5.039798 5.899149 6.618436 6.220680 6.781217 7.975677 8.080493 8.611722 4.046731 2.525756 2.671971 2.951873 1.783254 0.000000 2.992721 4.612698 6.098682 2.198135 3.211768 2.897094 3.463345 3.971411 1.102239 2.222376 5.812886 6.967962 7.059231 8.251372 8.396085 9.497712 9.399265 8.853515 10.816289 10.230827 11.140468 2.510385 4.088071 3.922232 3.700997 4.378186 4.938282 0.000000 4.295228 4.024306 4.884778 2.216615 3.218375 3.381296 2.665229 3.287804 1.104636 2.246295 4.915720 6.249982 6.678570 7.359431 8.078587 8.972103 8.621648 8.801558 10.358720 10.181334 10.893935 2.749480 4.232949 4.308104 2.414979 3.356939 4.354169 1.782858 0.000000 4.272783 4.802353 5.434857 3.254867 2.210510 3.383614 3.358122 2.712034 2.245490 1.104077 5.619331 7.022135 7.536115 8.071164 8.954361 9.805946 9.378407 9.716792 11.211722 11.102492 11.790396 4.264217 2.730413 4.318584 3.497821 2.432319 3.710230 2.980192 2.429280 0.000000 2.935415 5.260165 6.514870 3.198280 2.205146 2.867161 3.985605 3.498754 2.221175 1.102727 6.377341 7.620636 7.822061 8.846921 9.186212 10.235526 10.049220 9.705244 11.580403 11.088362 11.960316 4.060398 2.526048 3.897403 4.450847 3.721308 4.367713 2.363526 2.994807 1.786167 0.000000 5.541902 2.406244 4.008034 4.177331 5.302760 4.306908 3.818110 4.676972 5.724345 6.337045 2.752094 2.162652 1.094464 3.450748 2.190140 3.478320 3.935314 2.741405 4.669959 4.131287 4.925483 3.846992 5.903643 3.531065 4.438926 5.582935 4.312281 6.258308 6.106894 6.994233 7.071800 0.000000 8.690983 4.048256 2.543613 6.395820 6.995606 6.903049 5.048592 5.556395 7.491537 7.874950 2.670136 2.178527 3.435052 1.094538 3.946650 3.463215 2.175516 5.381776 4.683211 6.202106 5.908377 6.492067 7.567171 6.445835 4.912185 5.731177 5.072456 8.413246 7.321320 7.938641 8.915946 4.331911 0.000000 10.248801 5.834068 4.949759 8.261672 8.982779 8.627045 7.117854 7.685203 9.551504 10.007459 4.666556 3.450067 3.937127 2.161695 3.475658 2.187414 1.096207 4.670995 2.740866 4.928704 4.131795 8.155505 9.480718 7.949883 7.140794 8.034410 7.057598 10.370642 9.494876 10.214397 10.986115 5.031520 2.517037 0.000000 7.009439 4.907027 6.375254 6.349530 7.454037 6.265122 6.266732 7.052063 7.896954 8.532579 5.150982 4.125450 2.729173 4.924801 2.186971 3.477476 4.668909 1.096441 3.938428 2.168541 3.450654 5.826050 7.910573 5.362472 6.911438 8.013943 6.592182 8.231291 8.379390 9.305773 9.113285 2.509974 5.996535 5.624619 0.000000 11.114819 7.236616 7.008312 9.548960 10.402670 9.757043 8.684089 9.326824 10.995315 11.527463 6.385131 4.926230 4.666043 4.126950 3.474918 2.185829 2.741351 3.938461 1.096469 3.452830 2.168770 9.257842 10.848935 8.919333 8.894150 9.883273 8.645123 11.671004 11.096840 11.920639 12.402915 5.625303 4.852129 2.512779 5.034897 0.000000 9.434095 7.229478 8.323503 8.837597 9.887263 8.744147 8.657036 9.403263 10.385776 11.015281 7.195329 5.899806 4.665065 6.198178 3.455139 3.948764 5.384612 2.165656 3.440623 1.095264 2.190453 8.291006 10.278255 7.802177 9.226745 10.316813 8.835894 10.717925 10.824503 11.760842 11.602124 4.839411 7.279807 6.005931 2.503448 4.348760 0.000000 11.228515 8.144970 8.571181 10.170282 11.134434 10.214121 9.639992 10.342145 11.705314 12.298472 7.670601 6.196266 5.374372 5.897950 3.944379 3.453550 4.673986 3.437511 2.165623 2.189917 1.095568 9.722367 11.536522 9.283200 10.035879 11.093853 9.676431 12.205514 11.979937 12.882052 13.033159 6.003146 6.838773 4.839154 4.347493 2.501308 2.511335 0.000000 0.5933925 0.1238292 0.1062385 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= 242 242 242 242 242 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 68387 LenC2= 11348 LenP2D= 35873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.75D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 241 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1305.09725774480 -1305.12133772982 -0.024079985021 -1305.32701612323 -0.205678393409 -1304.50133140637 0.825684716856 -1305.35217763333 -0.850846226964 -1305.43913699148 -0.086959358147 -1305.44035406403 -0.001217072553 -1305.44049705868 -0.000142994648 -1305.44052780949 -0.000030750805 -1305.44053186320 -0.000004053717 -1305.44054202515 -0.000010161947 -1305.44054238581 -0.000000360655 -1305.44054216939 0.000000216420 -1305.44054254383 -0.000000374449 -1305.44054256501 -0.000000021172 -1305.44054256577 -0.000000000761 -1305.44054256581 -0.000000000046 -1305.44054256585 -0.000000000040 -1305.44054257 18 1.300812897795e+03 -6.458257766759e+03 2.153804906057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.68161321e-01 1.45171935e-01 3.48829534e-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 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015398724 0.038308554 -0.008312494 -0.005170561 0.016188996 0.001384860 0.011983719 -0.069091570 -0.012216665 0.002618741 -0.007386258 0.004020973 -0.002205927 -0.001888020 0.000729027 -0.012258859 -0.027984129 0.007722516 0.001422422 0.007335952 -0.006791353 0.007846274 -0.002515851 0.006584668 0.002163602 0.001890872 -0.008075993 0.007301738 0.001628003 0.004960587 -0.015387755 0.051307533 0.009380424 0.003651344 -0.017817486 -0.002618863 -0.004231269 0.017289145 0.002468642 0.012037297 -0.008512360 -0.001522976 0.012495471 0.010826239 0.000868938 -0.013469696 -0.010710151 -0.000901948 -0.013945507 0.003454323 0.000775160 0.015924914 -0.004381127 -0.000941405 0.005078982 -0.016300414 -0.002057297 -0.015077191 0.007867330 0.001296763 -0.007839858 0.015832737 0.002072658 -0.002302152 -0.001107290 -0.001489753 0.000032156 0.001534924 0.002796643 0.002772877 -0.003058011 -0.000695388 0.000126959 0.002539823 0.000128107 0.002965737 -0.001607598 0.000407191 -0.002219387 0.001370386 -0.001845284 -0.000543260 0.000536827 0.000511085 -0.001921577 -0.003358622 -0.001469679 -0.000243262 -0.003247538 0.002784831 -0.000177927 0.001005348 -0.000068972 0.000218712 -0.000874412 -0.000140565 0.000780179 -0.000588688 -0.000125668 -0.003070577 -0.002998021 -0.000233128 0.003070301 0.003142253 0.000273789 -0.003642373 -0.003140521 -0.000290034 -0.000177528 0.004271187 0.000509901 -0.004005485 0.000237634 0.000120704 0.069091570 0.011305066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1305.45474398301 -1305.45477209578 -0.000028112772 -1305.45477125364 0.000000842147 -1305.45477225141 -0.000000997769 -1305.45477229388 -0.000000042474 -1305.45477230219 -0.000000008309 -1305.45477230370 -0.000000001507 -1305.45477230375 -0.000000000054 -1305.45477230372 0.000000000032 -1305.45477230 9 1.299885487349e+03 -6.404972999946e+03 2.127725019592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.681869 -18.806925 -18.761056 -10.030901 -9.968526 -9.958459 -9.931955 -9.930312 -9.929417 -9.922612 -9.920401 -9.920079 -9.918737 -9.918353 -9.918301 -9.917773 -9.917529 -9.916941 -9.908675 -9.902697 -9.898991 -9.160743 -6.986081 -6.973003 -6.972932 -1.007937 -0.931107 -0.822276 -0.807730 -0.762197 -0.741854 -0.715950 -0.697076 -0.680440 -0.674818 -0.663458 -0.627561 -0.600675 -0.576772 -0.558684 -0.549496 -0.521435 -0.502668 -0.492987 -0.480822 -0.471717 -0.466575 -0.459882 -0.439796 -0.421107 -0.410701 -0.408638 -0.401830 -0.394500 -0.387514 -0.380935 -0.372431 -0.363361 -0.359520 -0.348648 -0.342455 -0.338978 -0.329564 -0.327940 -0.320608 -0.313756 -0.308265 -0.302674 -0.299088 -0.296041 -0.295307 -0.279204 -0.268802 -0.257606 -0.247589 -0.243662 -0.234531 -0.230707 -0.208090 -0.097395 -0.068960 -0.028642 -0.017957 -0.010446 0.044530 0.057438 0.076398 0.089204 0.096407 0.098164 0.108297 0.109127 0.111322 0.116219 0.120034 0.123570 0.124090 0.127021 0.130248 0.136120 0.142483 0.154581 0.161933 0.165941 0.174951 0.178913 0.182075 0.186376 0.195104 0.204397 0.209684 0.214179 0.217161 0.228522 0.234410 0.240371 0.244562 0.251232 0.257857 0.261845 0.269217 0.271181 0.280520 0.290659 0.294873 0.300789 0.302244 0.305601 0.315287 0.319764 0.330440 0.335860 0.339952 0.345608 0.347198 0.353580 0.360302 0.362433 0.368260 0.375397 0.377150 0.386789 0.390700 0.395458 0.399220 0.406379 0.408777 0.410548 0.419404 0.420979 0.424590 0.425126 0.435153 0.438809 0.444449 0.449471 0.457444 0.464410 0.476311 0.489983 0.491352 0.510707 0.519121 0.524454 0.530390 0.546329 0.562505 0.568043 0.579415 0.596174 0.615956 0.621673 0.628170 0.631478 0.656130 0.677674 0.693505 0.699328 0.712745 0.735902 0.748158 0.756360 0.762728 0.773672 0.785128 0.819482 0.836854 0.871744 0.873081 0.897283 0.916131 0.926047 0.936450 0.945034 0.956571 0.972821 0.990862 1.001441 1.009612 1.013478 1.018989 1.040614 1.055697 1.062159 1.098005 1.103335 1.126912 1.134710 1.135782 1.150953 1.162658 1.173861 1.204576 1.211225 1.219342 1.235614 1.238771 1.286858 1.334006 1.353132 1.396738 1.427391 1.433207 1.452154 1.470324 1.704094 1.820179 5.922209 5.923995 5.945027 8.756400 22.257345 22.440151 22.446775 22.502469 22.556839 22.560560 22.569839 22.592707 22.600536 22.623988 22.648073 22.656173 22.665957 22.673196 22.683594 22.744846 22.755915 22.782662 41.533386 41.570025 217.644357 137.017032 29.115157 29.116964 15.955853 15.959310 15.957930 15.953235 15.953943 15.953270 15.952969 15.956865 15.955798 15.954292 15.955834 15.958171 15.954524 15.953945 15.954459 15.956698 15.958043 15.958122 21.398185 20.479971 20.497121 20.497075 2.469666 2.782963 1.440616 1.490318 1.551122 2.581060 1.615027 1.653554 1.560176 1.465040 1.636544 1.799414 1.666183 1.543927 1.555764 1.354479 1.590575 1.437557 1.388317 1.460469 1.121742 1.147336 1.374733 1.159338 1.569197 1.278450 1.505741 1.680311 1.418483 1.448941 1.483212 1.403062 1.145548 1.034958 1.539795 1.465876 1.396915 1.319155 1.353272 1.609283 1.574337 1.532234 1.419134 1.243005 1.635796 1.446740 1.395540 1.145424 2.238709 2.296937 2.232904 1.271706 2.443682 1.243711 1.673639 1.518657 1.574321 2.450596 1.747534 1.993137 1.830201 1.506289 1.280617 1.190314 1.194062 1.341228 1.227145 1.180092 1.299496 1.438616 1.139006 1.483441 1.292311 1.243734 1.306676 1.512897 1.496836 1.402755 1.569418 1.510327 1.420560 1.524686 1.453877 1.473148 1.716263 1.471713 1.540602 1.243654 1.332647 1.328315 1.313445 1.619744 1.383566 1.296599 1.487237 1.594542 1.426551 1.383348 1.424543 1.502642 1.584099 1.552187 1.622912 1.525301 1.306219 1.463049 1.746827 1.963026 1.861896 1.612133 1.432850 1.475803 1.902008 1.975925 1.491868 1.587425 1.820615 1.686558 2.280833 1.596978 2.256197 1.929822 2.010207 2.068973 2.202384 2.114944 2.226017 2.637416 2.503876 2.041318 2.093091 2.230275 1.886152 1.933752 1.734521 2.049280 1.798184 2.437159 2.197892 1.637388 1.892453 2.062168 2.833694 2.077343 2.191542 1.811847 2.099011 1.865079 3.050182 2.518616 2.543562 2.718943 2.492663 2.349842 2.544089 2.723217 2.994664 2.245051 2.738800 2.490825 2.564441 2.358238 2.846881 2.853161 2.874884 2.996534 2.991820 2.894443 2.921403 2.882524 2.925378 2.999591 3.073250 2.964205 3.077176 3.041442 3.127360 3.112615 3.161827 2.821050 2.909022 3.013164 3.013979 2.667715 2.840090 2.789953 2.824379 2.755734 2.688771 2.811380 2.800618 2.894548 2.774184 2.953594 3.020724 3.054156 2.949624 2.961905 2.864425 2.947384 5.095158 5.376071 16.519394 16.548868 16.549953 34.812002 57.411276 57.412768 57.414111 57.408300 57.403574 57.409467 57.406183 57.413755 57.414129 57.401321 57.386862 57.374345 57.368022 57.401215 57.401146 57.398720 57.389453 57.378185 105.847660 105.838921 561.825756 1.299885487349D+03 PT5135.100S 2018-04-22T03:46:30.000+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 Cl O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.022279 -0.308397 -0.223933 -0.179804 -0.113971 -0.483058 -0.016720 -0.507179 -0.494989 -0.481398 0.168537 0.227540 -0.522044 -0.380553 0.382929 0.370364 -0.412211 -0.417347 -0.404378 -0.243959 -0.236628 0.279147 0.258615 0.314524 0.266454 0.219101 0.253917 0.263532 0.218519 0.213307 0.261563 0.274953 0.269141 0.244819 0.247063 0.244956 0.235522 0.234346 0.00000 -9.95846 -9.93195 -9.93031 -9.92942 -9.92261 -9.92040 -9.92008 -9.91874 -9.91835 -9.91830 -9.91777 -9.91753 -9.91694 -9.90868 -9.90270 -9.89899 -9.16074 -6.98608 -6.97300 -6.97293 -1.00794 -0.93111 -0.82228 -0.80773 -0.76220 -0.74185 -0.71595 -0.69708 -0.68044 -0.67482 -0.66346 -0.62756 -0.60068 -0.57677 -0.55868 -0.54950 -0.52144 -0.50267 -0.49299 -0.48082 -0.47172 -0.46658 -0.45988 -0.43980 -0.42111 -0.41070 -0.40864 -0.40183 -0.39450 -0.38751 -0.38094 -0.37243 -0.36336 -0.35952 -0.34865 -0.34245 -0.33898 -0.32956 -0.32794 -0.32061 -0.31376 -0.30827 -0.30267 -0.29909 -0.29604 -0.29531 -0.27920 -0.26880 -0.25761 -0.24759 -0.24366 -0.23453 -0.23071 -0.20809 -0.09740 -0.06896 -0.02864 -0.01796 -0.01045 0.04453 0.05744 0.07640 0.08920 0.09641 0.09816 0.10830 0.10913 0.11132 0.11622 0.12003 0.12357 0.12409 0.12702 0.13025 0.13612 0.14248 0.15458 0.16193 0.16594 0.17495 0.17891 0.18208 0.18638 0.19510 0.20440 0.20968 0.21418 0.21716 0.22852 0.23441 0.24037 0.24456 0.25123 0.25786 0.26185 0.26922 0.27118 0.28052 0.29066 0.29487 0.30079 0.30224 0.30560 0.31529 0.31976 0.33044 0.33586 0.33995 0.34561 0.34720 0.35358 0.36030 0.36243 0.36826 0.37540 0.37715 0.38679 0.39070 0.39546 0.39922 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74382 1.22405 0.97415 1.01151 1.08066 0.92918 1.79784 1.78732 1.80247 0.22812 0.22892 0.22785 0.85610 0.72255 0.91407 0.87892 0.68400 0.98790 1.13239 0.85926 0.94583 0.91865 0.99554 1.16485 1.25758 0.21140 0.34867 0.47003 1.13253 0.85915 0.97425 0.86125 1.28450 1.07078 1.02076 0.41553 0.24533 0.38516 1.17435 0.81403 0.72641 0.59326 0.88276 0.85007 0.88048 0.07717 0.05780 0.13438 1.17438 0.81410 0.72645 0.56987 0.85699 0.82793 0.91695 0.01060 0.01001 0.21128 1.17456 0.81388 0.72621 0.74396 0.87865 0.74405 0.90145 0.24054 0.06172 0.13785 1.17451 0.81397 0.74681 0.57892 0.67051 0.93196 0.92000 -0.04375 0.07718 0.13702 1.17430 0.81418 0.72503 0.64119 0.89992 0.89995 0.85860 0.19434 0.16324 0.12327 1.17431 0.81423 0.72183 0.64002 0.84349 0.92586 0.88087 0.10257 0.23412 0.14078 1.17432 0.81425 0.72312 0.63565 0.88894 0.92884 0.83123 0.15052 0.23733 0.08064 1.17460 0.81380 0.80247 0.24897 0.89690 0.82157 0.73302 0.07947 0.10506 0.16745 1.17433 0.81387 0.75053 0.47800 0.88411 0.93119 0.80054 -0.05951 -0.24123 0.23510 1.17438 0.81384 0.75110 0.61098 0.93459 0.94024 0.73381 0.12943 0.20986 0.22843 1.17439 0.81400 0.75193 0.57079 0.92059 0.94705 0.74173 0.05227 0.17161 0.22605 1.17435 0.81381 0.75434 0.44173 0.91802 0.91891 0.77244 -0.20912 -0.18227 0.20845 1.17437 0.81384 0.75793 0.44413 0.92035 0.91903 0.76069 -0.18381 -0.19027 0.20168 1.17437 0.81399 0.75134 0.56071 0.93799 0.91883 0.75860 0.16001 0.08697 0.24970 1.17439 0.81401 0.75407 0.55425 0.93722 0.92001 0.75249 0.14190 0.12292 0.24556 1.17438 0.81401 0.75313 0.55037 0.91794 0.93625 0.75845 0.10206 0.14950 0.24860 1.17441 0.81414 0.75486 0.53207 0.91598 0.93579 0.75304 -0.01615 0.13379 0.24338 1.17442 0.81414 0.75605 0.53594 0.93764 0.91646 0.74611 0.13733 -0.02503 0.24129 0.51476 0.20814 0.51641 0.22696 0.51314 0.17970 0.51467 0.22790 0.51280 0.26019 0.51109 0.23548 0.51366 0.22911 0.51513 0.27057 0.51550 0.27590 0.51419 0.22832 0.51167 0.21242 0.51038 0.21885 0.51500 0.24351 0.51541 0.23997 0.51528 0.24302 0.51551 0.25203 0.51558 0.25303 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 Cl O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.079439 -0.304201 -0.249241 -0.190724 -0.118569 -0.422888 -0.007122 -0.494032 -0.478093 -0.464841 0.156698 0.233065 -0.526656 -0.370413 0.389330 0.382061 -0.412511 -0.416797 -0.404703 -0.241295 -0.234363 0.277100 0.256637 0.307154 0.257430 0.227009 0.253434 0.257231 0.214300 0.208599 0.257481 0.275910 0.270769 0.241495 0.244619 0.241703 0.232468 0.231397 0.00000 -6.64873950e-01 2.35303424e-02 3.73339227e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6899 0.0598 0.0949 1.6937 -111.1138 -135.6157 -131.1661 -9.7414 -1.7271 -2.1178 14.8514 -9.6505 -5.2009 -9.7414 -1.7271 -2.1178 -221.4413 -52.8294 -1.0866 -107.6356 -67.5691 -0.5272 -9.6021 -24.3282 -3.9586 -2.3863 -9858.4998 -2115.2457 -393.9312 -508.9915 -140.7948 -347.7326 -54.6496 -72.3814 -29.3371 -2085.0593 -1917.7950 -428.5381 -43.0512 -42.6461 -72.3772 0 -1305.4547723 6.215E-9 1.355E-5 11.0416616,-7.17494,-3.8667216,-7.2424838,-1.2840655,-1.5745613 C01 [X(C18H17Cl1O2)] -0.6648739 0.0235303 0.0373339 @ 0.000007606 0.000011254 0.000003022 -0.000016148 -0.000041178 0.000006812 -0.000009708 0.000011273 -0.000014755 -0.000016697 0.000005833 0.000021251 0.000006390 0.000020461 -0.000016988 -0.000035027 -0.000050450 -0.000003374 -0.000023042 0.000044232 -0.000018371 0.000050089 -0.000038606 0.000000490 0.000020685 -0.000009230 -0.000010703 -0.000006236 -0.000003513 0.000013824 0.000015222 0.000020357 0.000014523 0.000013043 -0.000011231 -0.000010325 -0.000019989 0.000003742 -0.000007945 -0.000001375 0.000009996 -0.000001954 0.000014771 0.000013725 0.000000777 -0.000013370 -0.000005863 0.000001665 0.000001590 0.000002251 -0.000008552 0.000007142 -0.000009067 0.000003997 0.000011323 -0.000006217 -0.000003386 -0.000014614 -0.000002550 0.000004350 0.000004696 0.000020299 -0.000000064 0.000008474 0.000003779 0.000000223 -0.000005752 -0.000012997 0.000004623 -0.000002139 0.000005258 0.000007027 0.000005666 0.000008586 -0.000002806 -0.000006074 0.000000678 0.000004451 -0.000008844 0.000016304 -0.000000500 0.000004340 0.000002841 0.000007735 0.000003523 0.000006111 0.000000481 0.000003172 -0.000013224 -0.000001967 -0.000002025 -0.000013157 0.000001063 0.000005205 0.000000583 0.000005275 -0.000004645 -0.000001440 -0.000006373 -0.000000807 0.000001369 -0.000005187 -0.000000306 0.000004106 0.000005705 -0.000002872 0.000004861 -0.000002781 0.000007149 0.000003631 0.000005924 -0.000000416 -0.000002808 0.000002815 283.64439999999985 AuxInfo=1/0/N:21,20,19,18,17,14,10,9,13,8,16,15,5,12,4,7,6,11,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,14.3,18.3,20.1/rA:38ClOO1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s5s7;s4;s5s9;s2s3;s11;s12;s12;s13;s15;s14s16;s15;s16;s18;s19s20;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000296847 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H17ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.64439999999985 0 1 AuxInfo=1/0/N:21,20,19,18,17,14,10,9,13,8,16,15,5,12,4,7,6,11,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,14.3,18.3,20.1/rA:38ClOO1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s5s7;s4;s5s9;s2s3;s11;s12;s12;s13;s15;s14s16;s15;s16;s18;s19s20;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2305.inp" -scrdir="/scratch/" chk=000296847-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296847 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000559 0.000094 0.085145 0.027961 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.975438e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1671.9077500537 252 584 252 79 79 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 38 38 38 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 0 283.64439999999985 AuxInfo=1/0/N:21,20,19,18,17,14,10,9,13,8,16,15,5,12,4,7,6,11,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,14.3,18.3,20.1/rA:38ClOO1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s5s7;s4;s5s9;s2s3;s11;s12;s12;s13;s15;s14s16;s15;s16;s18;s19s20;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.698504 0.000000 6.749845 2.333158 0.000000 2.879804 2.450275 4.237435 0.000000 2.888907 3.484002 4.761371 2.296367 0.000000 1.888772 2.969212 4.893391 1.549760 1.549080 0.000000 4.142552 1.495738 2.747835 1.547498 2.458268 2.366129 0.000000 4.155598 2.531099 3.269711 2.451282 1.562630 2.371706 1.571075 0.000000 3.198456 3.805632 5.104452 1.560329 2.450893 2.428736 2.500360 2.949565 0.000000 3.179136 4.338897 5.439862 2.465798 1.556797 2.422658 2.980733 2.527515 1.574375 0.000000 6.070861 1.401956 1.257627 3.737616 4.520491 4.284562 2.457294 3.225310 4.920229 5.373190 0.000000 6.861522 2.402266 2.440914 4.826585 5.691507 5.218815 3.780284 4.523061 6.174747 6.677861 1.489730 0.000000 6.528149 2.770617 3.697120 4.925928 5.943613 5.143013 4.265791 5.073344 6.424835 7.000450 2.531529 1.402089 0.000000 8.265093 3.720255 2.893186 6.148844 6.885787 6.572568 4.959832 5.575404 7.404572 7.857048 2.505580 1.437004 2.459900 0.000000 7.684460 4.200636 4.900625 6.296165 7.295932 6.438847 5.695632 6.458511 7.814358 8.398001 3.841997 2.461414 1.430124 2.852716 0.000000 8.971206 5.078391 5.142785 7.368075 8.269845 7.587561 6.545527 7.241302 8.827068 9.371365 4.342430 2.853777 2.484386 2.460577 1.450597 0.000000 9.194160 4.855098 4.284130 7.271731 8.057665 7.611878 6.204308 6.830086 8.613250 9.097881 3.791077 2.452863 2.840923 1.391766 2.485472 1.436128 0.000000 7.813132 5.094062 6.181113 6.863603 7.921365 6.866401 6.546734 7.318821 8.416195 9.034031 5.034262 3.781661 2.502748 4.287670 1.435201 2.487737 3.792677 0.000000 10.149897 6.472528 6.554250 8.705866 9.614330 8.871379 7.951703 8.634946 10.190074 10.746476 5.775402 4.286490 3.786344 3.780111 2.483886 1.433023 2.511847 2.841991 0.000000 9.126229 6.455467 7.360644 8.257607 9.289016 8.240426 7.922023 8.668719 9.808909 10.425230 6.278783 4.921816 3.774987 5.126878 2.460417 2.853602 4.289368 1.396245 2.455695 0.000000 10.219029 7.049432 7.520515 9.090011 10.061353 9.153812 8.544500 9.258075 10.622207 11.213316 6.591395 5.124906 4.278829 4.920248 2.848889 2.459714 3.783976 2.452164 1.397463 1.432296 0.000000 3.174343 2.621505 4.579262 1.099068 3.344894 2.266846 2.229699 3.437178 2.259546 3.457503 3.905724 4.770372 4.669027 6.125860 5.953899 7.096222 7.137065 6.397451 8.373845 7.767872 8.662482 0.000000 3.183303 4.292150 5.464859 3.342297 1.100109 2.257948 3.444139 2.250004 3.449306 2.253481 5.237219 6.313934 6.526170 7.455931 7.808900 8.766420 8.577986 8.384497 10.068802 9.712007 10.486676 4.341904 0.000000 2.414127 2.687118 4.751142 2.240959 2.247740 1.099675 2.658692 2.668236 3.443388 3.442197 3.947673 4.629307 4.385151 5.993652 5.597209 6.779355 6.916220 5.960284 8.011020 7.310475 8.238278 2.686709 2.684479 0.000000 5.025661 2.112517 2.481724 2.230821 3.263240 3.360561 1.102394 2.246483 2.721638 3.389217 2.593555 4.011529 4.722022 5.003051 6.127707 6.823983 6.314144 7.093245 8.244344 8.435410 8.946342 2.729867 4.265733 3.750732 0.000000 5.018060 3.313174 3.344334 3.225808 2.227777 3.348708 2.233295 1.102200 3.303254 2.715208 3.693919 5.089694 5.850485 5.953655 7.228984 7.866655 7.278057 8.199681 9.277964 9.527899 10.013012 4.226210 2.755108 3.757480 2.420527 0.000000 4.597179 2.510298 3.130874 3.193504 2.220528 2.810418 2.202919 1.104064 3.967214 3.503192 2.970969 4.059327 4.598311 5.039798 5.899149 6.618436 6.220680 6.781217 7.975677 8.080493 8.611722 4.046732 2.525755 2.671971 2.951872 1.783254 0.000000 2.992722 4.612699 6.098682 2.198135 3.211768 2.897094 3.463345 3.971412 1.102239 2.222376 5.812886 6.967962 7.059231 8.251372 8.396085 9.497712 9.399266 8.853515 10.816289 10.230827 11.140469 2.510385 4.088072 3.922233 3.700997 4.378186 4.938282 0.000000 4.295228 4.024306 4.884778 2.216615 3.218375 3.381296 2.665230 3.287804 1.104636 2.246295 4.915720 6.249982 6.678569 7.359430 8.078587 8.972103 8.621648 8.801558 10.358720 10.181335 10.893935 2.749480 4.232949 4.308104 2.414979 3.356939 4.354168 1.782858 0.000000 4.272782 4.802353 5.434856 3.254866 2.210509 3.383614 3.358122 2.712034 2.245490 1.104077 5.619331 7.022135 7.536115 8.071164 8.954361 9.805946 9.378407 9.716791 11.211721 11.102492 11.790396 4.264217 2.730413 4.318584 3.497821 2.432319 3.710229 2.980191 2.429280 0.000000 2.935415 5.260165 6.514870 3.198280 2.205145 2.867162 3.985606 3.498754 2.221175 1.102728 6.377341 7.620636 7.822061 8.846921 9.186212 10.235527 10.049221 9.705244 11.580403 11.088363 11.960317 4.060398 2.526048 3.897404 4.450847 3.721307 4.367713 2.363526 2.994807 1.786167 0.000000 5.541902 2.406243 4.008034 4.177331 5.302760 4.306908 3.818109 4.676971 5.724344 6.337044 2.752093 2.162652 1.094464 3.450748 2.190141 3.478320 3.935314 2.741405 4.669959 4.131287 4.925483 3.846992 5.903642 3.531064 4.438926 5.582935 4.312280 6.258308 6.106893 6.994232 7.071800 0.000000 8.690983 4.048257 2.543614 6.395820 6.995606 6.903049 5.048592 5.556395 7.491538 7.874950 2.670137 2.178527 3.435053 1.094538 3.946651 3.463215 2.175516 5.381776 4.683211 6.202106 5.908377 6.492068 7.567171 6.445835 4.912185 5.731177 5.072457 8.413247 7.321321 7.938641 8.915947 4.331912 0.000000 10.248801 5.834068 4.949760 8.261672 8.982779 8.627046 7.117854 7.685202 9.551504 10.007458 4.666556 3.450067 3.937127 2.161695 3.475658 2.187414 1.096207 4.670995 2.740866 4.928704 4.131795 8.155505 9.480718 7.949882 7.140794 8.034410 7.057597 10.370642 9.494876 10.214397 10.986115 5.031520 2.517036 0.000000 7.009439 4.907027 6.375254 6.349530 7.454037 6.265123 6.266732 7.052063 7.896953 8.532579 5.150982 4.125451 2.729173 4.924801 2.186971 3.477477 4.668909 1.096442 3.938428 2.168542 3.450654 5.826050 7.910572 5.362471 6.911438 8.013943 6.592182 8.231291 8.379389 9.305773 9.113285 2.509974 5.996535 5.624619 0.000000 11.114819 7.236616 7.008313 9.548961 10.402670 9.757043 8.684089 9.326824 10.995315 11.527463 6.385130 4.926229 4.666043 4.126950 3.474918 2.185829 2.741350 3.938460 1.096469 3.452830 2.168770 9.257842 10.848935 8.919332 8.894150 9.883273 8.645123 11.671004 11.096840 11.920638 12.402916 5.625304 4.852129 2.512779 5.034897 0.000000 9.434095 7.229478 8.323504 8.837598 9.887263 8.744147 8.657036 9.403263 10.385776 11.015281 7.195329 5.899807 4.665065 6.198179 3.455139 3.948764 5.384612 2.165657 3.440623 1.095265 2.190454 8.291006 10.278255 7.802177 9.226745 10.316813 8.835894 10.717926 10.824503 11.760841 11.602124 4.839412 7.279807 6.005932 2.503448 4.348760 0.000000 11.228515 8.144969 8.571181 10.170282 11.134434 10.214121 9.639991 10.342145 11.705314 12.298471 7.670601 6.196266 5.374372 5.897950 3.944379 3.453550 4.673985 3.437511 2.165623 2.189917 1.095567 9.722367 11.536522 9.283199 10.035879 11.093853 9.676431 12.205514 11.979937 12.882052 13.033160 6.003147 6.838773 4.839155 4.347493 2.501308 2.511335 0.000000 C18H17ClO2 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 0 283.64439999999985 AuxInfo=1/0/N:21,20,19,18,17,14,10,9,13,8,16,15,5,12,4,7,6,11,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,14.3,18.3,20.1/rA:38ClOO1CCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s1s4s5;s2s4;s5s7;s4;s5s9;s2s3;s11;s12;s12;s13;s15;s14s16;s15;s16;s18;s19s20;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s13;s14;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5933926 0.1238292 0.1062385 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= 13530 NPrTT= 68387 LenC2= 11348 LenP2D= 35873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.75D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 241 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1305.12283797521 -1305.09485146423 0.027986510980 -1305.31009062322 -0.215239158988 -1305.27151266352 0.038577959699 -1305.43846419290 -0.166951529382 -1305.45257233608 -0.014108143175 -1305.45416657866 -0.001594242579 -1305.45468245910 -0.000515880446 -1305.45470310467 -0.000020645567 -1305.45469892376 0.000004180909 -1305.45469508617 0.000003837595 -1305.45469991992 -0.000004833759 -1305.45469984841 0.000000071519 -1305.45469996655 -0.000000118140 -1305.45469997933 -0.000000012785 -1305.45469998005 -0.000000000716 -1305.45469998008 -0.000000000034 -1305.45469998008 -0.000000000003 -1305.45469998 18 1.299885819984e+03 -6.404973649973e+03 2.127725379955e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227754. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 5.77D+02 1.50D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.88D+02 2.57D+00. 114 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 9.62D-01 1.13D-01. 114 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 4.10D-04 2.00D-03. 85 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 7.73D-08 2.03D-05. 8 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 7.40D-12 2.28D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.89D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.53D-14 Solved reduced A of dimension 551 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.257 26.806 230.356 -7.919 6.641 112.667 496.722 64.680 513.171 -20.018 20.066 180.611 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3287.800S 2018-04-22T04:00:17.000+02:00 -100.68187 -18.80692 -18.76105 -10.03089 -9.96853 -9.95846 -9.93195 -9.93031 -9.92941 -9.92260 -9.92040 -9.92007 -9.91873 -9.91835 -9.91830 -9.91776 -9.91753 -9.91694 -9.90868 -9.90269 -9.89898 -9.16074 -6.98608 -6.97301 -6.97293 -1.00794 -0.93110 -0.82227 -0.80773 -0.76219 -0.74186 -0.71595 -0.69707 -0.68044 -0.67482 -0.66346 -0.62756 -0.60067 -0.57677 -0.55868 -0.54949 -0.52143 -0.50267 -0.49299 -0.48082 -0.47171 -0.46657 -0.45988 -0.43979 -0.42111 -0.41070 -0.40863 -0.40183 -0.39450 -0.38751 -0.38093 -0.37243 -0.36337 -0.35952 -0.34865 -0.34245 -0.33898 -0.32957 -0.32794 -0.32061 -0.31375 -0.30826 -0.30267 -0.29908 -0.29604 -0.29530 -0.27920 -0.26880 -0.25761 -0.24759 -0.24366 -0.23453 -0.23070 -0.20809 -0.09739 -0.06896 -0.02864 -0.01796 -0.01044 0.04455 0.05744 0.07641 0.08920 0.09643 0.09818 0.10830 0.10913 0.11133 0.11622 0.12004 0.12358 0.12410 0.12702 0.13025 0.13612 0.14249 0.15458 0.16194 0.16594 0.17496 0.17891 0.18208 0.18638 0.19511 0.20440 0.20969 0.21419 0.21718 0.22852 0.23442 0.24038 0.24458 0.25127 0.25786 0.26186 0.26923 0.27120 0.28052 0.29067 0.29488 0.30080 0.30226 0.30561 0.31529 0.31976 0.33045 0.33588 0.33996 0.34562 0.34721 0.35361 0.36031 0.36245 0.36827 0.37543 0.37718 0.38680 0.39071 0.39547 0.39924 0.40637 0.40878 0.41055 0.41941 0.42098 0.42459 0.42513 0.43516 0.43881 0.44446 0.44946 0.45746 0.46441 0.47632 0.48997 0.49135 0.51071 0.51912 0.52446 0.53040 0.54634 0.56252 0.56805 0.57942 0.59619 0.61597 0.62167 0.62819 0.63148 0.65614 0.67770 0.69350 0.69937 0.71275 0.73590 0.74817 0.75635 0.76272 0.77368 0.78514 0.81948 0.83685 0.87175 0.87309 0.89730 0.91613 0.92606 0.93647 0.94504 0.95662 0.97283 0.99086 1.00146 1.00960 1.01350 1.01900 1.04061 1.05569 1.06216 1.09801 1.10334 1.12693 1.13472 1.13579 1.15096 1.16268 1.17386 1.20458 1.21124 1.21935 1.23561 1.23879 1.28687 1.33402 1.35315 1.39673 1.42740 1.43322 1.45215 1.47033 1.70411 1.82019 5.92223 5.92403 5.94502 8.75639 22.25735 22.44015 22.44678 22.50247 22.55684 22.56056 22.56984 22.59270 22.60054 22.62399 22.64807 22.65617 22.66596 22.67320 22.68360 22.74485 22.75592 22.78267 41.53339 41.57003 217.64436 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 Cl O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.079411 -0.304241 -0.249274 -0.190678 -0.118325 -0.423116 -0.007044 -0.494359 -0.477906 -0.464783 0.156754 0.233078 -0.526576 -0.370387 0.389361 0.382100 -0.412593 -0.416886 -0.404656 -0.241288 -0.234372 0.277092 0.256613 0.307209 0.257414 0.227084 0.253474 0.257155 0.214273 0.208537 0.257441 0.275873 0.270753 0.241516 0.244639 0.241683 0.232461 0.231386 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 Cl O O C C C C C C C C C C C C C C C C C C -0.079411 -0.304241 -0.249274 0.086414 0.138288 -0.115906 0.250370 -0.013801 -0.006478 0.001195 0.156754 0.233078 -0.250703 -0.099634 0.389361 0.382100 -0.171078 -0.172247 -0.162972 -0.008827 -0.002986 0.00000 6.61635541e-01 6.56779043e-02 -4.51969952e-02 2.99257493e+02 2.68059007e+01 2.30355751e+02 -7.91878484e+00 6.64059822e+00 1.12666845e+02 -0.0017 -0.0010 0.0006 1.7519 7.2046 9.6469 20.8012 29.1864 42.2560 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7528 29.1473 42.1373 65.2768 91.9939 106.3347 173.7183 187.1342 192.1874 201.3282 222.9282 249.1328 282.6015 305.6095 339.2252 376.4079 395.5015 414.2378 437.2352 478.9299 493.1004 511.4536 526.5546 584.6876 608.1808 625.5063 632.8031 718.2165 734.2962 739.1427 755.7731 758.8422 769.5033 786.4437 790.9158 813.8186 832.6841 845.5843 850.3441 870.4281 887.6889 890.1254 911.4790 931.8111 939.5212 940.7666 948.0644 971.8491 976.9864 994.3891 1000.4021 1020.2256 1022.7443 1035.3192 1046.0599 1051.4016 1058.8027 1125.5424 1130.3725 1142.9692 1156.6778 1167.6420 1173.4742 1174.6535 1199.2531 1207.0456 1230.9834 1240.2719 1246.8441 1250.5959 1268.2366 1270.7026 1276.1065 1280.2011 1300.0411 1304.2580 1318.5698 1340.8739 1349.9363 1412.3079 1426.0167 1435.1702 1456.6418 1463.3983 1470.4576 1484.9250 1514.3053 1576.3108 1599.7551 1616.0965 1638.4800 3013.9006 3025.9547 3026.7039 3061.5801 3072.7709 3089.5036 3091.4062 3097.5264 3101.2258 3112.6782 3123.9387 3129.3973 3132.2792 3145.8734 3158.9893 3164.4051 3165.8074 4.7861 6.4998 5.1269 7.5057 5.6601 5.7001 3.5699 3.7220 6.8918 3.6943 5.1915 4.2410 4.1642 3.1621 7.8146 4.3387 3.1325 4.4786 2.4886 2.5438 3.8893 6.8176 4.2980 5.6950 4.1825 3.8948 6.5668 2.6210 3.1030 3.9313 7.5819 4.8621 1.5751 5.1218 2.6972 1.9848 2.6966 1.3205 2.2680 4.1321 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