Gaussian 09 GINC-KIMIK2028 CBGUSER 000203123 EM64L-G09RevD.01 6-Nov-2017 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 323.73469999999975 0 1 AuxInfo=1/0/N:14,19,21,22,17,16,23,18,8,9,6,7,10,12,11,20,5,13,15,1,4,3,2/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,18.3,19.3/rA:44ClSNNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s6;s4s7;s5;s5;s10;s2s11;s4;s2s12;s11;s12;s13;s16;s1s15;s18s19;s17;s20s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24849.inp" -scrdir="/scratch/" chk=000203123.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 000203123 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 17 17 18 18 19 19 20 21 22 22 23 20 13 15 5 6 7 8 9 14 10 11 24 8 25 26 9 27 28 29 30 31 32 12 33 34 13 16 15 17 18 35 36 37 20 19 38 22 39 21 40 21 41 23 42 23 43 44 1.7249 1.7652 1.7526 1.5031 1.5001 1.4977 1.5004 1.501 1.4934 1.5468 1.5242 1.1324 1.5424 1.1156 1.1103 1.5414 1.1109 1.1133 1.1118 1.1107 1.1107 1.1113 1.4977 1.1143 1.113 1.3958 1.4143 1.405 1.4045 1.4053 1.1021 1.1018 1.0997 1.3954 1.3916 1.0941 1.3964 1.0899 1.3926 1.0933 1.401 1.0892 1.3993 1.0884 1.3983 1.0903 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 13 5 5 6 8 8 9 3 3 3 10 10 11 3 3 3 8 8 25 3 3 3 9 9 27 4 4 4 6 6 29 4 4 4 7 7 31 5 5 5 12 12 33 5 5 13 10 10 15 2 2 11 4 4 4 35 35 36 2 2 12 11 11 19 12 12 22 13 13 21 16 16 21 1 1 15 18 18 19 17 17 23 20 20 22 2 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 6 7 7 9 14 14 10 11 24 11 24 24 8 25 26 25 26 26 9 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 12 33 34 33 34 34 13 16 16 15 17 17 11 18 18 35 36 37 36 37 37 12 20 20 19 38 38 22 39 39 21 40 40 21 41 41 15 23 23 19 42 42 23 43 43 22 44 44 105.0385 112.3966 114.1144 109.6388 109.6092 110.3462 110.4289 106.6834 114.6468 107.8234 117.1376 104.5558 105.1826 109.1487 112.6184 108.6746 109.6785 109.077 107.5746 108.9689 108.8474 112.8606 109.6251 109.4168 107.0745 109.5371 112.925 108.1614 109.5387 109.1857 107.4065 109.2108 108.1936 113.0397 109.1505 109.7603 107.3996 114.6404 107.1895 109.3033 109.5261 110.7551 104.919 127.3489 115.3423 117.2958 119.8879 120.8402 119.2714 126.5785 111.7885 121.4696 108.8488 108.9852 115.1188 106.8512 108.3338 108.3938 117.143 122.8272 119.9493 121.7197 119.3687 118.9084 120.2603 119.5237 120.2077 120.1907 120.2755 119.5331 119.9393 120.0846 119.9758 122.0344 117.0903 120.8753 119.3776 120.35 120.2715 120.5519 119.8892 119.5589 119.0862 120.4015 120.512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 15 15 13 13 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 9 9 9 14 14 14 8 8 8 14 14 14 8 8 8 9 9 9 3 3 3 11 11 11 24 24 24 3 3 10 10 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 5 5 33 33 34 34 5 5 16 16 5 5 13 13 10 10 17 17 10 10 15 15 2 2 11 11 2 2 12 12 11 11 38 38 12 12 39 39 13 13 40 40 16 16 41 41 1 1 15 15 17 17 43 43 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 13 13 15 15 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 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 11 18 12 20 10 11 24 10 11 24 8 25 26 8 25 26 9 27 28 9 27 28 6 29 30 6 29 30 7 31 32 7 31 32 35 36 37 35 36 37 12 33 34 12 33 34 12 33 34 13 16 13 16 13 16 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 15 17 15 17 15 17 2 18 2 18 19 38 19 38 2 20 2 20 22 39 22 39 21 40 21 40 1 23 1 23 21 41 21 41 23 43 23 43 19 42 19 42 18 42 18 42 22 44 22 44 20 44 20 44 51.9204 -132.707 -65.1992 118.0694 137.252 -91.3403 25.4159 -97.1052 34.3025 151.0587 -171.5062 66.4319 -52.6528 60.4517 -61.6102 179.3051 171.8807 52.369 -66.3564 -61.0372 179.4512 60.7258 59.7494 -62.6207 178.6566 -178.4271 59.2028 -59.5198 -60.2452 -178.9435 62.2513 177.9809 59.2826 -59.5226 177.3865 61.1944 -60.8008 -61.2758 -177.4679 60.5368 62.4165 -59.3736 -172.5708 -67.5857 170.6242 57.427 176.4926 54.7026 -58.4946 -119.2962 62.0615 6.8683 -171.774 122.4449 -56.1973 -59.563 64.8051 -177.835 64.2544 -171.3775 -54.0176 -178.1653 -53.7972 63.5627 60.6748 178.7751 -63.7661 179.7023 -62.1975 55.2614 -63.155 54.9453 172.4042 78.0063 -102.2369 -161.4867 18.2702 -46.2401 133.5168 -4.5395 -179.5008 174.0797 -0.8816 179.0734 -1.589 0.2879 179.6256 2.8862 179.7163 -176.8745 -0.0444 -179.1807 1.866 0.5776 -178.3757 -174.5873 5.696 1.0564 -178.6603 -3.9595 176.0264 179.3975 -0.6166 0.1399 179.9597 -179.2007 0.6191 -0.4596 179.6492 178.4865 -1.4047 -0.597 179.7398 179.1218 -0.5414 0.0134 179.6768 -179.8066 -0.1432 -179.2786 0.5183 0.7349 -179.4682 -0.195 -179.9916 179.6965 -0.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 264 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 88115 LenC2= 15757 LenP2D= 49154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.59D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00456 0.00515 0.00677 0.00719 0.00943 0.01136 0.01316 0.01490 0.01560 0.01592 0.01854 0.01889 0.02025 0.02066 0.02071 0.02090 0.02100 0.02105 0.02116 0.02121 0.02126 0.02131 0.02139 0.02155 0.02160 0.02564 0.02579 0.03973 0.04409 0.04597 0.04913 0.05068 0.05348 0.05489 0.05653 0.06070 0.06143 0.06647 0.06840 0.06990 0.07280 0.07578 0.08651 0.08697 0.08791 0.08825 0.09033 0.09596 0.09631 0.10365 0.12595 0.14532 0.15570 0.15850 0.15900 0.15973 0.16000 0.16000 0.16001 0.16005 0.16010 0.16032 0.16143 0.16508 0.17293 0.18087 0.19901 0.20360 0.21457 0.21967 0.22119 0.22812 0.23055 0.23623 0.24293 0.24650 0.24990 0.25203 0.25622 0.26758 0.27216 0.28480 0.28718 0.29936 0.30215 0.30635 0.31025 0.31142 0.32052 0.32095 0.32241 0.32279 0.32329 0.32404 0.32456 0.32514 0.32528 0.32581 0.32622 0.32904 0.33087 0.33334 0.33468 0.33653 0.33779 0.34168 0.34449 0.34789 0.34864 0.34900 0.34926 0.35045 0.35903 0.39768 0.41044 0.41587 0.42075 0.44413 0.44821 0.45341 0.45874 0.45985 0.46280 0.46679 0.53836 RFO step: Lambda=-4.08960382D-08. 1 2 0.00067802 0.00000023 0.00000026 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 3.44605 3.51749 3.46784 2.83023 2.79572 2.80160 2.79823 2.80325 2.78623 2.94518 2.91794 2.09571 2.91054 2.11375 2.09049 2.90694 2.08384 2.10823 2.11911 2.09164 2.09080 2.11742 2.85810 2.08659 2.09581 2.69001 2.69375 2.68829 2.67558 2.68505 2.08801 2.08845 2.11713 2.67166 2.65917 2.07129 2.66818 2.06819 2.66098 2.06971 2.67107 2.06978 2.66328 2.06961 2.66847 2.06940 2.06668 1.84156 2.04163 2.05686 1.93594 1.93261 1.96419 1.96312 1.92120 1.98473 1.83964 2.02940 1.83282 1.83680 1.91290 1.96546 1.90651 1.87856 1.90788 1.89169 1.91525 1.91264 1.94862 1.90867 1.89568 1.88236 1.92227 1.94911 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0.00006 -0.00007 -0.00007 -0.00004 -0.00010 -0.00010 -0.00007 0.00002 -0.00001 0.00001 0.00007 0.00004 0.00006 -0.00033 -0.00029 -0.00038 -0.00041 -0.00037 -0.00047 -0.00052 -0.00048 -0.00058 0.00065 0.00052 0.00071 0.00058 0.00082 0.00069 0.00001 0.00002 0.00004 0.00001 0.00001 0.00003 -0.00003 -0.00003 -0.00001 0.00005 0.00001 0.00001 0.00005 0.00000 0.00001 0.00009 0.00005 0.00005 -0.00012 -0.00019 -0.00010 -0.00017 -0.00014 -0.00021 -0.00034 -0.00023 -0.00020 -0.00009 0.00023 0.00020 0.00010 0.00008 -0.00006 -0.00009 0.00000 -0.00002 0.00007 0.00008 0.00000 0.00001 0.00013 0.00007 0.00005 -0.00001 0.00005 0.00001 0.00008 0.00003 -0.00006 -0.00003 -0.00004 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00006 0.00003 0.00001 0.00003 -0.00002 0.00000 -0.00006 -0.00004 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00004 0.00006 0.00004 0.00005 0.00013 -0.00006 -0.00005 -0.00002 0.00002 0.00001 -0.00006 -0.00007 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 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0.00033 0.00041 0.00000 -0.00006 0.00002 -0.00023 -0.00030 -0.00028 0.00014 0.00007 0.00009 0.00024 0.00031 0.00028 -0.00014 -0.00007 -0.00009 -0.00006 -0.00011 -0.00008 -0.00005 -0.00009 -0.00006 0.00010 0.00010 0.00008 0.00010 0.00010 0.00008 -0.00004 -0.00001 -0.00003 -0.00005 -0.00002 -0.00005 -0.00010 -0.00011 -0.00009 0.00000 0.00000 0.00002 -0.00019 -0.00019 -0.00018 0.00029 0.00043 0.00012 0.00026 0.00029 0.00043 -0.00008 -0.00008 -0.00009 -0.00003 -0.00002 -0.00003 0.00005 0.00006 0.00005 0.00004 0.00005 0.00004 -0.00006 -0.00005 -0.00006 -0.00008 -0.00006 -0.00007 -0.00006 -0.00002 -0.00004 0.00000 -0.00009 -0.00006 -0.00015 0.00010 -0.00029 -0.00005 -0.00005 -0.00007 0.00007 0.00005 -0.00003 0.00004 -0.00007 0.00000 -0.00003 0.00000 0.00001 0.00004 0.00016 0.00018 -0.00005 -0.00002 0.00000 0.00007 -0.00007 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00005 -0.00002 0.00013 0.00005 0.00010 0.00002 -0.00010 -0.00002 -0.00007 0.00000 0.00007 0.00004 0.00000 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0.00005 0.00007 0.00000 0.00002 -0.00006 -0.00006 -0.00002 -0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00013 0.00002 0.00016 0.00005 -0.00009 0.00001 -0.00010 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00003 3.44622 3.51757 3.46802 2.83066 2.79574 2.80163 2.79821 2.80326 2.78623 2.94513 2.91769 2.09570 2.91055 2.11373 2.09048 2.90695 2.08383 2.10821 2.11911 2.09164 2.09081 2.11739 2.85818 2.08657 2.09580 2.69006 2.69378 2.68823 2.67561 2.68504 2.08801 2.08846 2.11713 2.67163 2.65919 2.07128 2.66815 2.06820 2.66103 2.06970 2.67103 2.06978 2.66328 2.06961 2.66852 2.06940 2.06667 1.84177 2.04139 2.05678 1.93584 1.93262 1.96419 1.96315 1.92102 1.98474 1.83943 2.02956 1.83291 1.83693 1.91287 1.96548 1.90645 1.87863 1.90787 1.89169 1.91521 1.91257 1.94869 1.90868 1.89568 1.88238 1.92227 1.94913 1.89769 1.89559 1.91166 1.88698 1.92974 1.89524 1.94592 1.90815 1.89803 1.88599 2.00467 1.85547 1.89592 1.90083 1.91482 1.88832 2.22940 2.01465 2.03897 2.09204 2.11345 2.07766 2.23009 1.94365 2.10505 1.91334 1.91546 1.97886 1.88508 1.88366 1.88490 2.08570 2.11274 2.08273 2.14438 2.05957 2.07916 2.11064 2.07277 2.09977 2.11394 2.07518 2.09403 2.08295 2.09666 2.10357 2.11058 2.04979 2.12281 2.08099 2.09260 2.10956 2.09788 2.10090 2.08439 2.07444 2.09225 2.11649 0.78372 -2.45925 -1.02450 2.18572 2.20862 -1.76223 0.24079 -1.69751 0.61482 2.61784 -2.82640 1.36615 -0.73657 1.02968 -1.06095 3.11951 2.84440 0.74840 -1.33598 -1.01865 -3.11466 1.08415 1.00856 -1.09918 3.10332 -3.06067 1.11478 -0.96591 -1.00049 -3.09393 1.11330 3.06816 0.97472 -1.10123 3.07597 1.00824 -1.10104 -1.00968 -3.07741 1.09650 0.95984 -1.14349 3.11114 -1.32913 2.85072 0.82217 2.93188 0.82854 -1.20001 -1.96448 1.15629 0.29427 -2.86814 2.31421 -0.84821 -1.01667 1.12290 -3.10296 1.12636 -3.01726 -0.95993 -3.10563 -0.96606 1.09127 0.99509 3.08077 -1.14687 3.09347 -1.10404 0.95151 -1.13955 0.94612 3.00167 1.37916 -1.75403 -2.82584 0.32415 -0.76201 2.38798 -0.13686 3.11446 3.02581 -0.00606 -3.12798 0.02738 -0.00484 -3.13267 0.05298 3.12714 -3.09683 -0.02268 -3.13256 0.00660 0.01736 -3.12667 -3.03503 0.11467 0.01348 -3.12001 -0.05166 3.08631 -3.12474 0.01323 0.00848 -3.13427 3.13616 -0.00659 -0.00203 3.13490 -3.14115 -0.00422 -0.00975 3.13956 3.12365 -0.01023 -0.00104 3.13276 -3.14147 -0.00767 3.14022 -0.00441 0.00213 3.14068 -0.00778 3.13690 3.13842 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000009 0.003296 0.000678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.679454e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 17 17 18 18 19 19 20 21 22 22 23 20 13 15 5 6 7 8 9 14 10 11 24 8 25 26 9 27 28 29 30 31 32 12 33 34 13 16 15 17 18 35 36 37 20 19 38 22 39 21 40 21 41 23 42 23 43 44 1.8236 1.8614 1.8351 1.4977 1.4794 1.4825 1.4808 1.4834 1.4744 1.5585 1.5441 1.109 1.5402 1.1185 1.1062 1.5383 1.1027 1.1156 1.1214 1.1069 1.1064 1.1205 1.5124 1.1042 1.1091 1.4235 1.4255 1.4226 1.4159 1.4209 1.1049 1.1052 1.1203 1.4138 1.4072 1.0961 1.4119 1.0944 1.4081 1.0952 1.4135 1.0953 1.4093 1.0952 1.4121 1.0951 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 13 5 5 6 8 8 9 3 3 3 10 10 11 3 3 3 8 8 25 3 3 3 9 9 27 4 4 4 6 6 29 4 4 4 7 7 31 5 5 5 12 12 33 5 5 13 10 10 15 2 2 11 4 4 4 35 35 36 2 2 12 11 11 19 12 12 22 13 13 21 16 16 21 1 1 15 18 18 19 17 17 23 20 20 22 2 3 3 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 15 6 7 7 9 14 14 10 11 24 11 24 24 8 25 26 25 26 26 9 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 12 33 34 33 34 34 13 16 16 15 17 17 11 18 18 35 36 37 36 37 37 12 20 20 19 38 38 22 39 39 21 40 40 21 41 41 15 23 23 19 42 42 23 43 43 22 44 44 105.5139 116.9769 117.8495 110.9214 110.7305 112.5397 112.4786 110.0765 113.7169 105.4036 116.2759 105.0129 105.2409 109.601 112.6126 109.235 107.6336 109.3136 108.3859 109.736 109.5861 111.6475 109.3585 108.6143 107.8511 110.138 111.6759 108.7311 108.6096 109.529 108.1162 110.566 108.5911 111.4911 109.3281 108.7493 108.0602 114.8605 106.3055 108.623 108.9134 109.7152 108.1934 127.7409 115.4207 116.8284 119.8613 121.0919 119.045 127.7739 111.3683 120.6074 109.6269 109.7476 113.3781 108.0071 107.9268 107.9976 119.4995 121.0565 119.3284 122.8617 118.0037 119.1299 120.9289 118.7616 120.3094 121.1213 118.8939 119.9832 119.3438 120.1321 120.5241 120.9259 117.447 121.6267 119.2325 119.8984 120.8676 120.199 120.3744 119.4261 118.8601 119.8744 121.2652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 15 15 13 13 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 9 9 9 14 14 14 8 8 8 14 14 14 8 8 8 9 9 9 3 3 3 11 11 11 24 24 24 3 3 10 10 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 5 5 33 33 34 34 5 5 16 16 5 5 13 13 10 10 17 17 10 10 15 15 2 2 11 11 2 2 12 12 11 11 38 38 12 12 39 39 13 13 40 40 16 16 41 41 1 1 15 15 17 17 43 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 13 13 15 15 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 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 11 18 12 20 10 11 24 10 11 24 8 25 26 8 25 26 9 27 28 9 27 28 6 29 30 6 29 30 7 31 32 7 31 32 35 36 37 35 36 37 12 33 34 12 33 34 12 33 34 13 16 13 16 13 16 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 15 17 15 17 15 17 2 18 2 18 19 38 19 38 2 20 2 20 22 39 22 39 21 40 21 40 1 23 1 23 21 41 21 41 23 43 23 43 19 42 19 42 18 42 18 42 22 44 22 44 20 44 20 44.914 -140.8765 -58.721 125.2139 126.5224 -100.994 13.7689 -97.2486 35.235 149.9979 -161.9194 78.301 -42.1776 58.9871 -60.7925 178.7289 162.9468 42.8512 -76.5733 -58.3546 -178.4502 62.1253 57.7893 -62.9752 177.8095 -175.3628 63.8727 -55.3426 -57.3256 -177.2708 63.7847 175.7927 55.8474 -63.097 176.2408 57.7686 -63.0838 -57.8511 -176.3232 62.8244 55.0196 -65.4948 178.2825 -76.1302 163.3554 47.1327 168.0247 47.5103 -68.7123 -112.6101 66.1965 16.8132 -164.3803 132.5306 -48.6629 -58.2469 64.3406 -177.7835 64.5365 -172.8759 -55.0 -177.9406 -55.3531 62.5229 57.0096 176.5115 -65.7135 177.2436 -63.2545 54.5205 -65.2927 54.2091 171.9841 79.0309 -100.4863 -161.9007 18.5821 -43.6467 136.8361 -7.8139 178.4532 173.394 -0.3388 -179.23 1.5611 -0.2876 -179.4965 3.041 179.1747 -177.4319 -1.2982 -179.4844 0.3735 0.9946 -179.1475 -173.911 6.555 0.7725 -178.7614 -2.963 176.8282 -179.0347 0.7565 0.4894 -179.5771 179.6897 -0.3767 -0.1168 179.6143 -179.9725 -0.2414 -0.5656 179.8819 178.9633 -0.5892 -0.0544 179.4936 -179.9877 -0.4397 179.9211 -0.2529 0.1229 179.949 -0.446 179.7305 179.8204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.73469999999975 AuxInfo=1/0/N:14,19,21,22,17,16,23,18,8,9,6,7,10,12,11,20,5,13,15,1,4,3,2/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,18.3,19.3/rA:44ClSNNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s6;s4s7;s5;s5;s10;s2s11;s4;s2s12;s11;s12;s13;s16;s1s15;s18s19;s17;s20s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.262035 0.000000 6.309364 4.479396 0.000000 8.038691 6.979674 2.899996 0.000000 5.841247 3.380283 1.503116 4.339984 0.000000 7.751850 5.758306 1.500138 2.485571 2.495608 0.000000 5.699668 4.536036 1.497739 2.480216 2.518361 2.450284 0.000000 8.484202 6.940464 2.479395 1.500401 3.835363 1.542407 2.895341 0.000000 6.654980 5.960391 2.473889 1.500959 3.846322 2.896785 1.541435 2.452685 0.000000 5.244746 2.963315 2.446840 5.276162 1.546832 3.671743 3.333822 4.765331 4.501571 0.000000 5.425222 2.828582 2.548198 4.909287 1.524181 3.358348 2.867958 4.721243 4.385901 2.620422 0.000000 4.031281 2.700498 2.980872 5.401691 2.562726 4.444536 3.237787 5.254820 4.272266 1.497703 3.240615 0.000000 4.412069 1.765229 3.683477 5.985514 2.617764 4.694660 3.690271 5.974827 5.221671 3.091630 1.395798 3.288348 0.000000 9.076950 8.334480 4.282063 1.493442 5.763558 3.817279 3.814079 2.457593 2.459285 6.562687 6.390270 6.565736 7.425180 0.000000 2.734196 1.752631 3.905576 6.189656 3.290911 5.376186 3.791847 6.261587 4.959720 2.512851 3.330819 1.405033 2.791637 7.387198 0.000000 6.546100 4.089022 3.075932 4.787244 2.483656 3.291405 3.281657 4.635821 4.633366 3.879293 1.414259 4.575442 2.399768 6.260772 4.678835 0.000000 4.512339 4.013591 3.373914 5.243409 3.513427 4.763392 3.479610 5.181358 4.019269 2.524350 4.405375 1.404473 4.587439 6.156315 2.424124 5.622769 0.000000 4.769432 2.632968 4.841193 6.794054 3.890615 5.677456 4.626710 6.933669 6.104744 4.494986 2.443600 4.610715 1.405314 8.214758 3.883332 2.778667 5.867972 0.000000 6.804215 4.537094 4.389187 5.761256 3.793446 4.573598 4.306988 5.809602 5.608495 5.063184 2.450775 5.601191 2.786600 7.175045 5.406110 1.391631 6.707718 2.411675 0.000000 1.724918 2.769540 4.896781 6.754177 4.552997 6.386173 4.452397 7.058762 5.363841 3.794569 4.526988 2.424615 3.868587 7.789677 1.395381 5.779346 2.788415 4.697783 6.371885 0.000000 6.017029 3.960597 5.132991 6.703813 4.352792 5.633705 4.893474 6.869464 6.281508 5.317962 2.834413 5.620117 2.425399 8.110233 5.082987 2.417719 6.816940 1.392601 1.400959 5.910665 0.000000 3.976163 4.545345 4.495012 5.915058 4.721527 5.890694 4.202267 6.135452 4.525489 3.805406 5.369591 2.428801 5.310786 6.651544 2.795240 6.570465 1.396395 6.433597 7.509780 2.411541 7.453824 0.000000 2.670507 4.065185 5.159410 6.645523 5.158565 6.624987 4.649003 7.019036 5.184001 4.312606 5.431720 2.814965 5.027584 7.465602 2.430844 6.649350 2.426983 5.943541 7.372655 1.399271 7.066167 1.398305 0.000000 6.847640 4.111831 2.140938 4.784947 1.132381 2.499509 3.416125 3.968112 4.598062 2.134341 2.123548 3.473361 3.292780 6.185742 4.259700 2.675760 4.380025 4.446087 3.997349 5.581133 4.729606 5.677866 6.194233 0.000000 7.994676 5.900494 2.186826 2.769127 2.847253 1.115589 2.754318 2.186873 3.341288 4.274443 3.209763 5.058985 4.560567 4.134134 5.776367 2.682458 5.557895 5.310418 3.808046 6.799352 5.011414 6.624432 7.190981 2.787683 0.000000 8.325963 6.055699 2.133039 3.443913 2.676028 1.110316 3.410069 2.175151 3.888734 3.684218 3.739921 4.734975 5.096079 4.624363 5.779253 3.730831 5.095715 6.143442 5.053600 6.904416 6.130566 6.353059 7.167436 2.231185 1.795928 0.000000 4.631627 3.845015 2.133631 3.445380 2.707528 3.412574 1.110919 3.898242 2.181842 3.079042 2.933502 2.527382 3.355665 4.631149 2.867307 3.698807 2.779044 4.336531 4.609849 3.371170 4.885785 3.308580 3.583866 3.786235 3.765360 4.245956 0.000000 5.908026 4.655423 2.185878 2.748318 2.877386 2.749074 1.113253 3.323601 2.180891 3.980538 2.674737 3.984543 3.466775 4.114701 4.258159 2.680766 4.444895 4.110879 3.475402 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4.722114 5.509955 4.776821 4.240752 3.796158 3.661252 2.426068 3.118864 7.146719 8.165956 0.000000 9.936092 9.131885 4.880676 2.120464 6.348246 4.092248 4.599899 2.696155 3.411540 7.195357 7.106806 7.256045 8.178685 1.105160 8.118640 6.998168 6.817202 9.000411 7.946394 8.540982 8.909100 7.323853 8.190245 6.560366 4.213793 4.777455 5.512981 4.758289 3.130587 2.425030 3.664076 3.790385 7.025960 8.244047 1.788081 0.000000 8.910163 8.498266 4.573623 2.177135 6.046924 4.235816 4.233920 2.799579 2.798144 6.537309 6.976004 6.311148 7.893684 1.120337 7.203645 7.227083 5.593783 8.873830 8.289980 7.439193 9.064137 5.907415 6.862134 6.443935 4.742733 4.911467 4.901575 4.762681 2.658692 3.096479 3.098435 2.646788 6.319462 7.640454 1.799466 1.800459 0.000000 7.706596 5.112345 2.946127 4.687836 2.637897 2.889281 3.470835 4.303840 4.706919 4.156485 2.168081 5.109420 3.417348 6.120096 5.507560 1.096080 6.030626 3.886783 2.164060 6.696513 3.424754 7.131522 7.434634 2.441066 2.270548 3.155678 4.048428 2.988436 5.053401 4.707465 5.324739 5.430729 4.639853 4.455819 6.583759 6.381598 6.794085 0.000000 5.720111 4.988015 3.331512 4.775646 3.643208 4.283785 3.829945 4.385135 3.956706 2.744134 4.902953 2.166484 5.373272 5.541276 3.433175 6.040496 1.094442 6.752060 7.295275 3.897027 7.605622 2.179700 3.441185 4.236190 5.312468 4.402095 3.605974 4.925434 3.673583 5.370721 4.765709 3.128628 2.385629 3.650315 6.143140 6.352879 5.113503 6.101317 0.000000 4.707362 2.743995 5.724385 7.821704 4.831186 6.822765 5.438300 8.009259 6.865749 5.202674 3.453178 5.212882 2.173083 9.164482 4.270992 3.885800 6.494013 1.095245 3.429470 4.963165 2.173442 6.960776 6.303559 5.469386 6.671756 7.268948 4.848453 5.131258 8.439510 8.845473 6.983689 7.305247 6.290251 4.874457 9.223387 9.878852 9.649831 4.981879 7.294490 0.000000 8.229425 5.767983 5.119357 6.504762 4.684312 5.242241 5.116945 6.495112 6.384640 6.044620 3.472025 6.773521 3.928021 7.852990 6.690194 2.174206 7.865306 3.432310 1.095279 7.735898 2.184062 8.765675 8.717398 4.690123 4.444151 5.631484 5.432004 4.268187 7.352185 6.845322 6.653911 7.257310 6.769699 6.085840 8.044636 8.112796 8.679207 2.490590 8.172658 4.343135 0.000000 6.991511 4.884360 6.205017 7.893129 5.505407 6.851374 5.928478 8.089263 7.316617 6.447595 3.968649 6.818931 3.452285 9.241133 6.219565 3.434584 8.056519 2.172487 2.187639 7.046859 1.095190 8.701989 8.258425 5.848457 6.307327 7.317700 5.760640 5.205822 8.794958 8.684305 7.397695 8.055396 7.420395 6.250761 9.273806 9.736162 9.964499 4.338436 8.661060 2.501405 2.531666 0.000000 4.942225 5.761335 5.173410 5.892318 5.610111 6.255522 4.977733 6.057825 4.741378 4.729663 6.494038 3.452071 6.551076 6.293772 3.927558 7.689788 2.180922 7.751881 8.740213 3.421491 8.768760 1.095079 2.170863 6.445059 7.167504 6.646120 4.393254 6.016944 5.397640 7.078117 5.060629 3.757559 4.725637 5.477579 6.540086 7.292955 5.711553 7.943333 2.517998 8.026513 9.671281 9.712620 0.000000 2.873820 5.007294 6.146062 7.136195 6.278151 7.488579 5.584142 7.578634 5.715215 5.455826 6.610845 3.943469 6.141769 7.702211 3.449218 7.852293 3.446757 7.036151 8.579776 2.172042 8.214020 2.189303 1.093639 7.296708 8.180983 8.031697 4.625740 6.370577 7.202815 8.669657 5.693973 5.069420 5.911254 5.913964 7.679576 8.782811 7.374920 8.412459 4.356018 6.979096 9.580232 8.982553 2.517775 0.000000 0.2752667 0.1937830 0.1362340 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= 281 282 282 282 282 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 17766 NPrTT= 88115 LenC2= 15695 LenP2D= 48823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.40D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 271 271 273 274 274 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1702.48957204054 -1702.56891537865 -0.079343338115 -1702.80342262355 -0.234507244902 -1702.82174037562 -0.018317752062 -1702.86509197608 -0.043351600463 -1702.86607298954 -0.000981013458 -1702.86614463125 -0.000071641714 -1702.86617869239 -0.000034061143 -1702.86618141342 -0.000002721024 -1702.86625973536 -0.000078321938 -1702.86626056998 -0.000000834622 -1702.86626025285 0.000000317129 -1702.86626079779 -0.000000544939 -1702.86626081593 -0.000000018139 -1702.86626081663 -0.000000000706 -1702.86626081661 0.000000000027 -1702.86626081673 -0.000000000125 -1702.86626082 17 1.697042070978e+03 -8.560361397334e+03 2.881365651652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12969593e+00 5.35603811e-01 -4.24509642e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024709848 -0.025420582 0.027731062 0.046065858 -0.018285643 -0.005348115 -0.012880794 -0.013687709 0.000456224 0.003072247 0.017068746 -0.003893035 0.004711863 0.006270799 -0.017541740 0.000941615 0.009989327 -0.001169638 0.004011257 0.007893981 0.002432302 -0.004692040 -0.011831833 0.004454031 -0.003871311 -0.012186449 0.003210844 0.004047102 0.002039188 -0.017999040 -0.012151369 0.003725448 -0.009751862 -0.002753427 0.009373836 -0.006784092 -0.006179955 -0.008747762 0.005852562 -0.002709636 -0.017013791 0.003568492 -0.006896646 0.015186009 -0.001618696 -0.005969282 0.001391827 -0.002270343 -0.005122140 0.002601030 -0.005929599 0.002008774 -0.008801838 0.004854599 -0.008245666 -0.007754680 0.000851543 -0.011668816 0.019827848 -0.010572923 -0.001381532 -0.009415295 0.003508574 -0.001507437 0.010874733 0.003490130 0.000315936 0.006187350 0.003746723 -0.000642257 0.005955492 0.012565603 -0.003190943 0.005026702 0.001704824 0.000724063 0.000284060 0.001991945 -0.005357335 -0.000265086 -0.002040597 -0.002337843 0.001137288 -0.001111116 0.003045126 0.003451992 0.000742815 0.001539821 0.000171684 0.001338104 -0.000385714 -0.000482805 -0.002446438 0.000228939 0.003256944 -0.003545751 -0.002150101 -0.003845641 0.005771164 -0.000262493 -0.001085388 0.004604957 0.000717934 0.000538680 0.002266726 -0.001909359 0.000033724 -0.001970203 0.004901456 0.008978577 -0.003743143 0.002717133 -0.002234367 -0.000983225 -0.001246387 0.001027635 -0.002714409 0.001501292 0.001815217 -0.000230204 -0.003669412 -0.002431634 -0.000148722 0.000602234 -0.004112552 0.002424681 -0.000248676 0.003368463 0.001200079 0.001568075 0.000126475 0.003044904 0.046065858 0.008476279 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1702.88737691956 -1702.88739779636 -0.000020876791 -1702.88739779668 -0.000000000326 -1702.88739800022 -0.000000203542 -1702.88739804244 -0.000000042212 -1702.88739804687 -0.000000004434 -1702.88739804701 -0.000000000136 -1702.88739804697 0.000000000035 -1702.88739804693 0.000000000035 -1702.88739805 9 1.696108412401e+03 -8.494370890010e+03 2.848890131773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700669 -88.095978 -13.990152 -13.986196 -9.971033 -9.947522 -9.945258 -9.944886 -9.928098 -9.924970 -9.921421 -9.921078 -9.918973 -9.916943 -9.912751 -9.912292 -9.912080 -9.912004 -9.911144 -9.911092 -9.910383 -9.908835 -9.902572 -9.179655 -7.697193 -7.005536 -6.991755 -6.991150 -5.720766 -5.715321 -5.706074 -0.857270 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6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74384 1.22401 0.97476 1.00995 1.09070 0.92192 1.79568 1.79916 1.79260 0.22823 0.22752 0.22827 0.82936 0.87837 0.79239 0.84596 0.88417 0.77193 0.74106 1.22731 0.97854 1.00624 1.08147 0.87601 1.79411 1.78997 1.81096 0.21172 0.21195 0.20882 0.64266 0.59525 0.86192 0.52376 0.31722 0.88263 1.15933 0.83095 0.81999 0.75454 0.92818 1.18277 0.91472 0.09297 0.39431 0.03633 1.15941 0.83090 0.83414 0.73026 0.95834 1.14170 0.90944 0.10933 0.33336 0.05335 1.17438 0.81395 0.72704 0.64132 0.84176 0.84202 0.89806 0.02170 0.05554 0.15030 1.17433 0.81413 0.73322 0.62989 0.81956 0.90848 0.90314 0.07152 0.15674 0.15325 1.17431 0.81411 0.73071 0.64916 0.94195 0.91251 0.78496 0.15790 0.13816 0.05238 1.17435 0.81415 0.73209 0.62737 0.92884 0.90149 0.79698 0.17476 0.15219 0.06877 1.17434 0.81413 0.73104 0.64219 0.81568 0.90717 0.90610 0.07494 0.15688 0.17306 1.17425 0.81407 0.71927 0.71347 0.89234 0.91091 0.88066 0.15575 0.22012 0.15786 1.17440 0.81382 0.75359 0.41645 0.88427 0.88480 0.80752 -0.27039 -0.05964 0.06152 1.17441 0.81385 0.75914 0.37575 0.80857 0.90421 0.86322 0.02363 -0.23811 -0.07388 1.17445 0.81379 0.73732 0.71067 0.83552 0.87721 0.84289 0.02482 0.13687 0.23314 1.17430 0.81432 0.73526 0.68162 0.88471 0.85993 0.93045 0.16630 0.15638 0.21078 1.17438 0.81380 0.73251 0.66626 0.85567 0.83634 0.89219 0.17235 0.12283 0.07242 1.17438 0.81400 0.75318 0.54142 0.89663 0.89882 0.81968 0.18870 0.02608 0.23900 1.17439 0.81402 0.75412 0.54376 0.81873 0.90500 0.89112 0.22649 0.10855 0.19146 1.17440 0.81403 0.75469 0.53644 0.91115 0.88330 0.81547 0.16995 -0.01060 0.20268 1.17440 0.81412 0.75342 0.53537 0.90078 0.90320 0.80569 0.11478 0.09646 0.16286 1.17449 0.81384 0.74277 0.71552 0.80903 0.90307 0.82088 0.17011 -0.04766 0.02754 1.17441 0.81414 0.75517 0.53960 0.88367 0.91121 0.81068 0.01646 0.14853 0.18555 1.17441 0.81415 0.75593 0.52272 0.80291 0.92926 0.87393 0.16558 0.15924 0.02938 1.17438 0.81408 0.75223 0.53855 0.82483 0.88726 0.90555 0.17794 0.01344 0.16369 0.51682 0.26316 0.51134 0.30345 0.51630 0.28356 0.51568 0.25207 0.51110 0.27060 0.50882 0.31177 0.51520 0.28114 0.51508 0.27572 0.50964 0.29639 0.51441 0.27321 0.50597 0.25454 0.51304 0.26286 0.51316 0.26564 0.50883 0.30562 0.51786 0.24313 0.51515 0.23608 0.51360 0.22992 0.51578 0.25309 0.51522 0.25123 0.51494 0.25191 0.51136 0.23199 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl S N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.038825 0.238399 -0.114091 -0.060233 -0.166070 -0.364254 -0.356144 -0.370982 -0.395539 -0.638703 0.533657 0.589218 -0.386678 -0.614050 -0.338742 -0.351878 -0.427645 -0.251494 -0.261079 -0.129598 -0.239438 -0.227507 -0.251938 0.220020 0.185210 0.200135 0.232256 0.218293 0.179413 0.203653 0.209197 0.193970 0.212382 0.239497 0.224098 0.221197 0.185555 0.239005 0.248764 0.256482 0.231134 0.233551 0.233155 0.256646 0.00000 -1.20919669e+00 5.04336411e-01 -6.37465655e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0735 1.2819 -1.6203 3.7033 -158.6337 -135.1095 -147.4839 1.0133 1.9957 0.7876 -11.5580 11.9662 -0.4082 1.0133 1.9957 0.7876 -177.1686 36.5574 -47.1649 -47.9321 30.7329 -27.7983 -56.8392 31.4427 17.9462 -3.8369 -5653.0765 -3726.7793 -1604.2277 204.0222 -603.5679 349.7745 -280.1970 -620.5356 -212.4071 -1545.3940 -1182.2796 -954.6472 -47.9843 -133.4367 104.5522 0 -1702.887398 4.908E-9 2.181E-5 -8.5930959,8.8965975,-0.3035016,0.7533547,1.4837498,0.5855522 C01 [X(C19H21Cl1N2S1)] -1.2091967 0.5043364 -0.6374657 @ 0.000023063 -0.000020035 0.000029543 0.000017454 -0.000031617 -0.000009124 -0.000056696 0.000066782 0.000055425 0.000000489 0.000004906 -0.000003992 0.000107796 -0.000104860 -0.000018981 0.000003512 -0.000009851 0.000005289 -0.000003450 -0.000008283 -0.000024445 0.000002211 0.000008038 0.000007425 0.000006243 0.000011042 -0.000004694 -0.000039792 -0.000003272 -0.000024567 -0.000027656 0.000070319 -0.000034949 0.000011864 -0.000029207 0.000008106 -0.000020176 -0.000024452 0.000013626 0.000007986 0.000000854 -0.000004022 -0.000007624 0.000060697 0.000011221 -0.000007286 -0.000018271 -0.000003165 0.000007356 0.000014750 0.000013365 0.000029983 0.000019140 0.000005440 0.000005116 -0.000006416 0.000005799 -0.000025944 -0.000008596 -0.000043112 -0.000029221 -0.000013057 -0.000005489 -0.000010318 -0.000000343 -0.000021534 0.000021222 -0.000003093 0.000033882 -0.000014936 0.000009312 0.000002391 0.000002319 0.000005032 -0.000005721 0.000001323 0.000002906 0.000000211 0.000001285 -0.000000485 -0.000001569 -0.000000357 0.000005379 0.000008884 0.000000559 0.000002211 -0.000001345 0.000002239 0.000004830 0.000000617 -0.000000243 0.000001813 0.000002585 -0.000001633 -0.000007796 0.000003942 0.000010244 -0.000001187 0.000001868 0.000004165 0.000005296 -0.000000194 0.000001846 0.000004319 0.000001701 -0.000001157 0.000006246 -0.000000568 0.000000316 0.000004525 0.000001948 0.000000411 -0.000003761 0.000002826 0.000001166 0.000000790 0.000000924 -0.000013244 -0.000010419 -0.000002225 -0.000007522 0.000002727 -0.000003012 -0.000004741 -0.000002765 0.000000430 0.000001803 -0.000000883 -0.000001126 0.000000023 -0.000003263 -0.000003614 323.73469999999975 AuxInfo=1/0/N:14,19,21,22,17,16,23,18,8,9,6,7,10,12,11,20,5,13,15,1,4,3,2/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,18.3,19.3/rA:44ClSNNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s6;s4s7;s5;s5;s10;s2s11;s4;s2s12;s11;s12;s13;s16;s1s15;s18s19;s17;s20s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000203123 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H21ClN2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.73469999999975 0 1 AuxInfo=1/0/N:14,19,21,22,17,16,23,18,8,9,6,7,10,12,11,20,5,13,15,1,4,3,2/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,18.3,19.3/rA:44ClSNNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s6;s4s7;s5;s5;s10;s2s11;s4;s2s12;s11;s12;s13;s16;s1s15;s18s19;s17;s20s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8321.inp" -scrdir="/scratch/" chk=000203123-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 000203123 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000063 0.076885 0.025506 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.706711e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2246.4850168982 288 660 288 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.73469999999975 AuxInfo=1/0/N:14,19,21,22,17,16,23,18,8,9,6,7,10,12,11,20,5,13,15,1,4,3,2/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,18.3,19.3/rA:44ClSNNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s6;s4s7;s5;s5;s10;s2s11;s4;s2s12;s11;s12;s13;s16;s1s15;s18s19;s17;s20s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.298672 0.000000 6.359679 4.538447 0.000000 7.981343 7.016637 2.884340 0.000000 5.983853 3.522456 1.497691 4.367329 0.000000 7.826209 5.905662 1.479432 2.476936 2.538119 0.000000 5.781537 4.576211 1.482545 2.483963 2.552555 2.439893 0.000000 8.399397 6.979710 2.467731 1.480759 3.837584 1.540189 2.886285 0.000000 6.542665 5.901265 2.470732 1.483418 3.849045 2.882522 1.538288 2.438901 0.000000 5.360754 3.093428 2.504915 5.250660 1.558520 3.672719 3.431083 4.689626 4.509856 0.000000 5.666532 2.955861 2.547093 5.071269 1.544108 3.497310 2.931411 4.847153 4.454194 2.635141 0.000000 4.141726 2.821756 2.997414 5.286545 2.588133 4.386755 3.335225 5.072387 4.205814 1.512443 3.342420 0.000000 4.652322 1.861373 3.666250 6.084946 2.664842 4.815663 3.697828 6.052808 5.206828 3.138735 1.423493 3.412593 0.000000 8.910128 8.310427 4.279959 1.474407 5.776836 3.808899 3.813063 2.457702 2.459041 6.516086 6.528186 6.403244 7.488151 0.000000 2.823852 1.835100 3.885663 6.073888 3.336012 5.356280 3.819995 6.105591 4.822112 2.540425 3.459774 1.422580 2.942714 7.203216 0.000000 6.851447 4.217340 3.117938 5.132277 2.511159 3.534762 3.412250 4.929718 4.836460 3.895572 1.425471 4.699516 2.426910 6.590272 4.839059 0.000000 4.625681 4.137034 3.411224 5.056746 3.535112 4.634507 3.631523 4.896932 3.973942 2.550260 4.526658 1.415857 4.732550 5.913602 2.446248 5.778390 0.000000 5.120598 2.722291 4.827174 6.960364 3.941160 5.828533 4.644754 7.069680 6.127019 4.552585 2.470790 4.773764 1.420865 8.347657 4.091967 2.790717 6.065245 0.000000 7.192152 4.674473 4.430194 6.150830 3.843391 4.825938 4.432319 6.136881 5.824469 5.105791 2.487759 5.769653 2.832856 7.557692 5.622253 1.407173 6.916070 2.434072 0.000000 1.823570 2.836057 4.879016 6.592305 4.613327 6.344197 4.494710 6.851360 5.194523 3.833899 4.705385 2.448010 4.070205 7.532101 1.413781 6.011647 2.802608 4.995693 6.684065 0.000000 6.421888 4.074882 5.148960 7.002359 4.410570 5.845833 4.967862 7.118505 6.410562 5.375130 2.873549 5.801453 2.463713 8.391557 5.314197 2.434631 7.040300 1.408130 1.413467 6.246856 0.000000 4.092013 4.666376 4.517533 5.676956 4.763908 5.754598 4.340539 5.810000 4.427186 3.850088 5.536141 2.460324 5.501321 6.319692 2.832481 6.787719 1.411939 6.701364 7.797900 2.429285 7.760826 0.000000 2.771441 4.157609 5.161102 6.429613 5.217546 6.533352 4.740310 6.739904 5.032299 4.362355 5.621074 2.849948 5.237969 7.141015 2.464694 6.899152 2.448130 6.250842 7.705382 1.409348 7.420705 1.412091 0.000000 7.010603 4.323043 2.086939 4.758943 1.109003 2.492265 3.385736 3.933526 4.553449 2.134084 2.124728 3.473465 3.371650 6.153608 4.316971 2.640672 4.338332 4.518675 4.002533 5.639864 4.779002 5.660713 6.220795 0.000000 8.249448 6.216089 2.170810 2.738848 2.998537 1.118548 2.745294 2.160345 3.301707 4.388541 3.498922 5.139982 4.844258 4.074224 5.920847 3.091104 5.546072 5.626721 4.216538 6.926322 5.383189 6.612185 7.247385 2.878692 0.000000 8.370777 6.194705 2.119156 3.429276 2.678266 1.106238 3.396048 2.173242 3.876822 3.631314 3.823829 4.622508 5.188289 4.620359 5.723828 3.890405 4.898110 6.262134 5.234734 6.823205 6.293343 6.154741 7.025859 2.207429 1.804297 0.000000 4.682379 3.781602 2.123676 3.431933 2.706965 3.394997 1.102721 3.874370 2.169539 3.201372 2.891253 2.707751 3.238411 4.619227 2.895521 3.700860 3.105250 4.219207 4.597264 3.444901 4.818666 3.627694 3.790275 3.741649 3.759512 4.225478 0.000000 6.205326 4.865457 2.159361 2.766561 2.986408 2.740966 1.115626 3.319709 2.169453 4.154337 2.867975 4.206502 3.633881 4.102883 4.471787 2.915113 4.681053 4.282268 3.708707 5.164039 4.329015 5.346925 5.576601 3.695652 2.572786 3.751915 1.793001 0.000000 8.324073 7.056619 2.742625 2.162588 4.023307 2.175321 3.317160 1.121387 2.748364 4.509987 5.265452 4.795377 6.399120 2.782584 5.975141 5.597414 4.371012 7.553970 6.887540 6.656437 7.776860 5.278275 6.375151 4.139714 3.085080 2.466402 4.112452 4.024343 0.000000 9.488831 7.961018 3.424529 2.114333 4.679562 2.176475 3.878832 1.106850 3.392007 5.613483 5.632350 6.123807 6.916014 2.663893 7.174658 5.499058 5.956697 7.859329 6.646127 7.953080 7.755358 6.883268 7.841112 4.574787 2.450927 2.520639 4.915935 4.120761 1.804029 0.000000 6.489547 6.272685 3.424964 2.114515 4.692299 3.868184 2.171886 3.389681 1.106405 5.352178 5.034966 4.860029 5.596050 2.666661 5.219694 5.346359 4.622963 6.339833 6.132519 5.365493 6.594750 4.793150 5.176526 5.475189 4.089630 4.912328 2.519469 2.454992 3.760531 4.212238 0.000000 6.325597 5.936307 2.758754 2.161923 4.049332 3.328646 2.174828 2.752508 1.120490 4.326955 4.896954 3.819936 5.567793 2.774467 4.578909 5.521416 3.243107 6.635780 6.603536 4.823723 7.104604 3.595893 4.407075 4.779283 4.022126 4.133013 2.460151 3.090023 2.586617 3.761866 1.802302 0.000000 6.222779 4.151870 2.746309 5.264176 2.148136 3.604922 3.907632 4.464813 4.721098 1.104174 3.516382 2.142267 4.203053 6.422577 3.422343 4.608994 2.632131 5.605408 5.914199 4.575131 6.336095 4.032216 4.835970 2.320436 4.488877 3.319539 3.871353 4.729916 4.082338 5.311073 5.681491 4.392210 0.000000 5.398130 2.718916 3.453720 6.283924 2.182414 4.544539 4.343942 5.695164 5.542586 1.109053 2.789663 2.156199 2.996833 7.588375 2.735214 4.057020 3.355484 4.322755 5.116401 4.096140 5.226645 4.540204 4.845111 2.504860 5.134885 4.388328 4.027715 4.922316 5.557358 6.565218 6.334305 5.406890 1.792734 0.000000 8.852446 8.554221 4.879650 2.118765 6.351233 4.591044 4.094520 3.408446 2.695362 7.109205 6.913070 6.836746 7.737456 1.104929 7.457225 6.947160 6.361366 8.475765 7.768693 7.635576 8.502632 6.577304 7.234500 6.845945 4.722115 5.509955 4.776820 4.240751 3.796157 3.661252 2.426068 3.118863 7.146719 8.165956 0.000000 9.936092 9.131885 4.880675 2.120464 6.348246 4.092249 4.599899 2.696155 3.411541 7.195357 7.106806 7.256046 8.178685 1.105160 8.118641 6.998168 6.817203 9.000411 7.946393 8.540983 8.909100 7.323853 8.190246 6.560366 4.213793 4.777455 5.512981 4.758289 3.130587 2.425030 3.664076 3.790386 7.025960 8.244047 1.788081 0.000000 8.910163 8.498265 4.573622 2.177135 6.046924 4.235816 4.233920 2.799579 2.798144 6.537308 6.976004 6.311148 7.893684 1.120337 7.203645 7.227083 5.593782 8.873830 8.289979 7.439193 9.064136 5.907415 6.862134 6.443934 4.742733 4.911466 4.901575 4.762680 2.658692 3.096479 3.098435 2.646788 6.319462 7.640454 1.799466 1.800460 0.000000 7.706596 5.112345 2.946128 4.687836 2.637898 2.889281 3.470836 4.303839 4.706919 4.156484 2.168080 5.109420 3.417348 6.120095 5.507560 1.096080 6.030627 3.886783 2.164060 6.696513 3.424754 7.131521 7.434634 2.441066 2.270547 3.155678 4.048428 2.988436 5.053401 4.707464 5.324739 5.430729 4.639853 4.455819 6.583759 6.381598 6.794085 0.000000 5.720111 4.988015 3.331512 4.775645 3.643208 4.283785 3.829945 4.385135 3.956706 2.744134 4.902953 2.166484 5.373272 5.541276 3.433175 6.040495 1.094441 6.752060 7.295275 3.897027 7.605622 2.179699 3.441185 4.236190 5.312468 4.402095 3.605974 4.925433 3.673583 5.370720 4.765708 3.128628 2.385629 3.650315 6.143139 6.352879 5.113503 6.101317 0.000000 4.707362 2.743995 5.724385 7.821704 4.831186 6.822765 5.438300 8.009259 6.865748 5.202674 3.453178 5.212881 2.173084 9.164482 4.270992 3.885799 6.494014 1.095244 3.429469 4.963165 2.173442 6.960776 6.303560 5.469385 6.671756 7.268949 4.848454 5.131258 8.439510 8.845472 6.983689 7.305247 6.290251 4.874457 9.223387 9.878852 9.649830 4.981879 7.294490 0.000000 8.229425 5.767983 5.119357 6.504762 4.684312 5.242241 5.116945 6.495112 6.384641 6.044620 3.472024 6.773521 3.928021 7.852990 6.690194 2.174206 7.865306 3.432310 1.095279 7.735898 2.184062 8.765675 8.717398 4.690122 4.444150 5.631485 5.432005 4.268187 7.352185 6.845322 6.653911 7.257310 6.769699 6.085839 8.044636 8.112796 8.679207 2.490590 8.172658 4.343134 0.000000 6.991511 4.884360 6.205017 7.893129 5.505407 6.851373 5.928477 8.089262 7.316617 6.447594 3.968649 6.818930 3.452285 9.241132 6.219564 3.434584 8.056519 2.172488 2.187638 7.046859 1.095190 8.701988 8.258426 5.848456 6.307326 7.317700 5.760640 5.205822 8.794958 8.684304 7.397694 8.055396 7.420395 6.250760 9.273806 9.736161 9.964498 4.338435 8.661059 2.501405 2.531665 0.000000 4.942225 5.761335 5.173410 5.892318 5.610111 6.255522 4.977733 6.057825 4.741378 4.729663 6.494038 3.452072 6.551076 6.293772 3.927558 7.689788 2.180922 7.751881 8.740213 3.421492 8.768760 1.095080 2.170863 6.445059 7.167505 6.646121 4.393253 6.016943 5.397640 7.078117 5.060629 3.757560 4.725638 5.477580 6.540086 7.292956 5.711553 7.943334 2.517998 8.026513 9.671281 9.712620 0.000000 2.873820 5.007294 6.146062 7.136195 6.278151 7.488579 5.584142 7.578634 5.715215 5.455826 6.610846 3.943470 6.141768 7.702211 3.449219 7.852292 3.446757 7.036151 8.579776 2.172043 8.214020 2.189304 1.093639 7.296708 8.180983 8.031698 4.625739 6.370577 7.202815 8.669656 5.693972 5.069420 5.911255 5.913965 7.679575 8.782812 7.374920 8.412459 4.356018 6.979097 9.580232 8.982554 2.517775 0.000000 C19H21ClN2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.73469999999975 AuxInfo=1/0/N:14,19,21,22,17,16,23,18,8,9,6,7,10,12,11,20,5,13,15,1,4,3,2/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,18.3,19.3/rA:44ClSNNCCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s4s6;s4s7;s5;s5;s10;s2s11;s4;s2s12;s11;s12;s13;s16;s1s15;s18s19;s17;s20s22;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s14;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2752667 0.1937830 0.1362340 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= 17766 NPrTT= 88115 LenC2= 15695 LenP2D= 48823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.40D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 278 279 279 280 281 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1702.52032848690 -1702.11880267909 0.401525807803 -1702.52141067189 -0.402607992798 -1702.61735885965 -0.095948187761 -1702.87175397192 -0.254395112272 -1702.88334769146 -0.011593719534 -1702.88696267326 -0.003614981801 -1702.88722043263 -0.000257759371 -1702.88729846850 -0.000078035869 -1702.88730077823 -0.000002309728 -1702.88730833381 -0.000007555585 -1702.88730851268 -0.000000178864 -1702.88730882042 -0.000000307740 -1702.88730924568 -0.000000425260 -1702.88730927779 -0.000000032113 -1702.88730927910 -0.000000001311 -1702.88730927924 -0.000000000141 -1702.88730927929 -0.000000000052 -1702.88730927932 -0.000000000032 -1702.88730928 19 1.696108834796e+03 -8.494371795479e+03 2.848890634506e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306578. IVT= 271402 IEndB= 271402 NGot= 939524096 MDV= 73286159 LenX= 73286159 LenY= 73202774 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878048187. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 5.07D+02 8.44D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 1.40D+02 1.81D+00. 132 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 9.35D-01 8.88D-02. 132 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 7.40D-04 1.97D-03. 86 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 1.08D-07 2.44D-05. 6 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 1.61D-11 2.49D-07. 3 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 4.71D-15 4.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 623 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.464 0.546 281.822 -29.051 -12.749 174.599 481.998 1.413 506.599 -88.511 -34.603 331.213 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6055.500S Mon Nov 6 23:12:59 2017 -100.70068 -88.09597 -13.99011 -13.98619 -9.97103 -9.94751 -9.94525 -9.94487 -9.92809 -9.92497 -9.92142 -9.92107 -9.91897 -9.91694 -9.91274 -9.91229 -9.91208 -9.91200 -9.91114 -9.91108 -9.91038 -9.90883 -9.90257 -9.17966 -7.69719 -7.00555 -6.99176 -6.99116 -5.72076 -5.71532 -5.70607 -0.85726 -0.82408 -0.81458 -0.78756 -0.76571 -0.73313 -0.71614 -0.69404 -0.68776 -0.68041 -0.66176 -0.64014 -0.62721 -0.59358 -0.57727 -0.56288 -0.54722 -0.54476 -0.52961 -0.51738 -0.48969 -0.46471 -0.45431 -0.44288 -0.43728 -0.42520 -0.41746 -0.41137 -0.40737 -0.40584 -0.39789 -0.39157 -0.38786 -0.38247 -0.37520 -0.36707 -0.35910 -0.35149 -0.34808 -0.34581 -0.33966 -0.32827 -0.32655 -0.32293 -0.31622 -0.31288 -0.30236 -0.29925 -0.29446 -0.29039 -0.28934 -0.28178 -0.26870 -0.24723 -0.23310 -0.22776 -0.22078 -0.19356 -0.16378 -0.15994 -0.05692 -0.04989 -0.04665 -0.04491 -0.02150 0.01709 0.04232 0.06630 0.07175 0.08522 0.09101 0.09294 0.09908 0.10543 0.11144 0.11300 0.12069 0.12175 0.12861 0.13033 0.13133 0.13976 0.14470 0.14703 0.15016 0.15511 0.15897 0.16149 0.16462 0.17019 0.17721 0.17849 0.18506 0.19258 0.19419 0.20126 0.21049 0.21297 0.21729 0.22278 0.22629 0.23392 0.23753 0.24265 0.24856 0.25390 0.25853 0.26554 0.26946 0.28176 0.29159 0.30228 0.30556 0.31067 0.31554 0.32470 0.32684 0.33387 0.33977 0.34348 0.34670 0.35285 0.35431 0.35849 0.36135 0.36563 0.37131 0.37241 0.37682 0.38232 0.38375 0.38879 0.39278 0.39591 0.40486 0.40730 0.40892 0.42003 0.42560 0.42899 0.43446 0.43889 0.44562 0.44886 0.46430 0.47151 0.47950 0.49124 0.50221 0.50683 0.51407 0.52451 0.53229 0.53837 0.55162 0.56169 0.57481 0.57927 0.59258 0.60315 0.60923 0.61345 0.61943 0.63037 0.63985 0.65457 0.66826 0.68364 0.68962 0.70293 0.71019 0.73359 0.76055 0.76698 0.77464 0.79043 0.80402 0.83187 0.84234 0.85513 0.85905 0.87560 0.89697 0.90561 0.91151 0.91301 0.92600 0.92883 0.93885 0.94318 0.95897 0.97771 0.98031 0.99205 1.00217 1.01609 1.03219 1.03591 1.04635 1.05360 1.07478 1.09129 1.10849 1.13343 1.13796 1.15253 1.15815 1.16419 1.17262 1.17607 1.19726 1.21438 1.23009 1.24032 1.25001 1.27555 1.28074 1.30945 1.33946 1.36041 1.42873 1.47351 1.50617 1.53044 1.55157 1.59136 5.14831 5.19586 5.27158 5.88252 5.91637 5.92305 7.56035 8.84676 22.29175 22.34742 22.50430 22.53802 22.54593 22.56045 22.57327 22.58489 22.59828 22.62485 22.64015 22.66047 22.67498 22.68558 22.69327 22.69685 22.71779 22.78932 22.79139 31.53401 31.56498 191.83426 217.74874 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl S N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.038849 0.238399 -0.113915 -0.060096 -0.165921 -0.364103 -0.356254 -0.371172 -0.395606 -0.638740 0.533331 0.589322 -0.386753 -0.614095 -0.338825 -0.351711 -0.427678 -0.251409 -0.261095 -0.129507 -0.239508 -0.227424 -0.251930 0.220011 0.185196 0.200080 0.232243 0.218273 0.179431 0.203670 0.209191 0.194018 0.212373 0.239484 0.224105 0.221199 0.185555 0.238987 0.248781 0.256478 0.231142 0.233571 0.233114 0.256636 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 Cl S N N C C C C C C C C C C C C C C C C C C C -0.038849 0.238399 -0.113915 -0.060096 0.054089 0.021172 0.094262 0.011929 0.007603 -0.186883 0.533331 0.589322 -0.386753 0.016764 -0.338825 -0.112724 -0.178896 0.005069 -0.029953 -0.129507 -0.005936 0.005691 0.004707 0.00000 -1.41130598e+00 -1.28791559e-01 3.37193683e-01 2.64464197e+02 5.45596612e-01 2.81821607e+02 -2.90511800e+01 -1.27494034e+01 1.74598763e+02 -11.3009 -8.8658 -5.7303 -0.0017 -0.0016 0.0007 14.7051 38.3043 49.4418 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7387 38.2554 49.4343 59.0913 68.7231 90.3664 134.4109 156.3164 170.7130 189.6775 203.0301 223.8618 232.0625 244.4382 270.9631 289.8302 296.8550 314.5390 323.2891 353.5502 367.1708 377.0270 413.7502 419.0727 423.4540 456.7791 479.4285 486.0131 498.3573 521.9269 529.9549 545.2101 584.5919 613.2023 645.3600 682.2941 711.8240 713.1351 735.2424 749.2311 752.5850 768.9644 783.3779 797.9042 850.2499 860.1091 874.4618 899.9309 937.1387 947.5987 954.4760 968.6146 975.0991 985.7434 1009.6470 1015.2249 1024.9986 1029.2849 1049.2350 1055.1245 1070.1862 1074.1460 1092.0105 1105.9053 1118.9493 1137.4257 1141.6460 1146.3133 1148.0045 1168.8132 1176.1930 1180.9292 1193.7752 1207.9764 1229.3197 1244.4581 1249.8411 1278.7200 1283.1155 1285.9051 1311.3048 1321.3166 1338.7457 1349.3174 1362.1138 1367.6562 1369.1288 1371.1485 1374.3105 1411.3960 1415.6411 1428.9475 1437.6633 1447.7735 1452.1694 1453.7198 1460.4002 1461.4991 1467.3552 1473.9954 1481.0747 1562.8283 1570.4878 1587.2314 1596.7172 2840.2197 2848.0670 2863.3510 2871.7644 2903.5765 2973.2117 2985.7931 3016.1300 3020.5674 3027.1378 3029.7205 3056.7922 3068.3975 3074.5668 3126.1237 3136.1632 3138.1060 3148.4913 3157.2632 3166.2411 3174.2558 6.3097 5.8751 5.6239 3.2539 4.2404 4.1344 4.2901 4.2030 8.9265 4.3179 4.5003 3.0790 1.3346 4.5029 2.1984 4.9269 2.6491 3.2252 3.4443 2.7123 4.0677 4.6427 2.5837 3.1164 6.4636 3.6729 2.8683 4.4656 5.0569 3.7929 4.4078 5.6841 3.9075 2.7045 5.8883 4.1366 5.8601 4.3711 2.7829 2.3651 2.0166 1.9672 1.8677 4.1454 1.5555 2.3430 1.5393 1.6567 2.0081 2.1653 1.4804 1.3823 2.8608 1.3317 2.4253 5.8093 4.0725 3.9311 1.6091 2.2255 1.6868 1.9352 1.9951 1.6375 1.8306 1.9132 2.8263 2.4860 2.5295 1.6878 1.1002 1.2845 1.1431 1.6577 1.3012 1.9690 1.4467 1.7711 1.4812 1.5394 1.3668 1.3779 1.3902 1.6825 1.3949 4.6192 2.9824 1.6516 1.4562 2.3606 2.0269 1.1705 2.3197 1.2219 1.0885 1.0827 1.0651 2.0808 1.1317 1.1044 1.0533 6.5643 6.4377 6.9752 6.1019 1.0681 1.0637 1.0647 1.0676 1.0697 1.0743 1.0721 1.0727 1.0891 1.0900 1.0890 1.0983 1.0896 1.1010 1.0852 1.0885 1.0867 1.0944 1.0933 1.1011 1.0985 0.0007 0.0051 0.0081 0.0067 0.0118 0.0199 0.0457 0.0605 0.1533 0.0915 0.1093 0.0909 0.0423 0.1585 0.0951 0.2438 0.1375 0.1880 0.2121 0.1997 0.3231 0.3888 0.2606 0.3225 0.6829 0.4515 0.3884 0.6215 0.7400 0.6088 0.7294 0.9955 0.7868 0.5992 1.4449 1.1346 1.7494 1.3097 0.8863 0.7822 0.6729 0.6853 0.6753 1.5550 0.6625 1.0212 0.6935 0.7905 1.0391 1.1456 0.7946 0.7641 1.6026 0.7624 1.4567 3.5277 2.5209 2.4538 1.0437 1.4598 1.1383 1.3155 1.4017 1.1800 1.3504 1.4583 2.1704 1.9247 1.9641 1.3585 0.8967 1.0554 0.9598 1.4252 1.1585 1.7966 1.3315 1.7062 1.4368 1.4998 1.3847 1.4174 1.4680 1.8049 1.5249 5.0906 3.2938 1.8295 1.6204 2.7706 2.3932 1.4082 2.8249 1.5090 1.3524 1.3482 1.3384 2.6186 1.4357 1.4138 1.3613 9.4462 9.3551 10.3536 9.1658 5.0763 5.0838 5.1433 5.1874 5.3135 5.5955 5.6311 5.7495 5.8548 5.8849 5.8894 6.0466 6.0443 6.1319 6.2486 6.3079 6.3049 6.3916 6.4213 6.5041 6.5214 0.4593 0.0333 0.5599 0.3805 0.2610 0.9703 0.5068 0.1770 1.4752 0.9115 0.2589 0.7709 0.3328 0.8009 1.4354 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