Gaussian 09 GINC-KIMIK2104 CBGUSER 000157163 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 343.7227999999997 0 1 AuxInfo=1/0/N:13,15,23,24,10,8,11,21,22,20,14,7,12,17,19,16,9,18,1,6,5,3,4,2/CRV:3.3,4.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:45ClSO1O1NNCCC3CCC3CCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s10;s9s11;s7;s5s6;s12;s3s5;s6;s2s4s6;s2s17;s1s16;s17;s19;s21;s22s23;s7;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26345.inp" -scrdir="/scratch/" chk=000157163.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000157163 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 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 15 16 17 17 19 20 20 21 21 22 22 23 23 24 20 18 19 16 18 9 14 16 14 17 18 8 9 13 25 10 26 27 12 11 28 29 12 30 31 15 32 33 34 35 36 37 38 39 20 19 21 22 40 41 23 42 24 43 24 44 45 1.7749 1.7794 1.7702 1.2342 1.2223 1.3714 1.4681 1.4105 1.4375 1.4196 1.3992 1.5376 1.5205 1.5346 1.0974 1.5216 1.0962 1.0982 1.3516 1.5267 1.0967 1.0961 1.5158 1.097 1.0977 1.5081 1.0962 1.0936 1.0932 1.0966 1.0912 1.0925 1.0968 1.0907 1.5189 1.3949 1.3897 1.3864 1.0904 1.0922 1.3975 1.0806 1.3955 1.0851 1.4018 1.0866 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 9 9 14 14 14 17 8 8 8 9 9 13 7 7 7 10 10 26 5 5 7 8 8 8 11 11 28 10 10 10 12 12 30 9 9 11 7 7 7 32 32 33 5 5 5 6 6 35 12 12 12 37 37 38 3 3 5 6 6 19 2 2 4 2 2 17 1 1 1 16 16 40 17 17 23 19 19 24 21 21 24 22 22 23 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 14 16 16 17 18 18 9 13 25 13 25 25 10 26 27 26 27 27 7 12 12 11 28 29 28 29 29 12 30 31 30 31 31 11 15 15 32 33 34 33 34 34 6 35 36 35 36 36 37 38 39 38 39 39 5 20 20 19 21 21 4 6 6 17 22 22 16 40 41 40 41 41 23 42 42 24 43 43 24 44 44 23 45 45 91.7357 120.8899 120.8908 118.2192 122.0888 123.5452 114.366 112.3667 110.9879 106.3613 110.5865 109.7638 106.5165 111.4682 110.7111 109.1551 109.9831 108.9407 106.4348 114.4098 122.6469 122.924 110.9618 109.9125 110.086 109.6285 109.5963 106.5557 115.0018 108.206 108.8333 109.707 107.9447 106.8478 121.806 125.2498 112.9381 110.3079 111.525 112.5547 105.9394 107.247 108.9658 112.8058 108.3966 111.5756 107.7768 110.1726 105.7786 111.4063 108.8576 113.9579 106.9506 109.6984 105.5703 122.8565 121.2769 115.8661 113.2571 126.2789 120.4641 122.1782 109.7784 128.0435 110.8629 127.7281 121.4091 110.7172 106.6682 107.1112 111.2779 110.5102 110.4069 118.606 122.9202 118.4613 118.3929 121.4204 120.1866 120.6315 119.7344 119.6337 120.4965 119.8235 119.68 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 18 18 14 14 16 16 9 9 9 16 16 16 9 9 14 14 17 17 17 18 18 18 14 14 18 18 14 14 17 17 9 9 9 13 13 13 25 25 25 8 8 13 13 25 25 8 8 8 9 9 9 25 25 25 7 7 7 26 26 26 27 27 27 5 5 7 7 8 8 8 28 28 28 29 29 29 10 10 30 30 31 31 9 9 9 11 11 11 3 3 3 5 5 5 6 6 21 21 6 6 19 19 2 2 17 17 17 17 42 42 19 19 43 43 21 21 44 44 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 18 18 19 19 9 9 9 9 14 14 14 14 14 14 16 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 20 20 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 4 6 17 22 7 12 7 12 6 35 36 6 35 36 3 20 3 20 5 35 36 5 35 36 19 21 19 21 2 4 2 4 10 26 27 10 26 27 10 26 27 5 12 5 12 5 12 32 33 34 32 33 34 32 33 34 11 28 29 11 28 29 11 28 29 11 15 11 15 12 30 31 12 30 31 12 30 31 9 15 9 15 9 15 37 38 39 37 38 39 1 40 41 1 40 41 2 22 2 22 23 42 23 42 24 43 24 43 24 44 24 44 23 45 23 45 22 45 22 45 -179.9854 -0.0171 0.0198 179.9978 -91.5502 90.0042 88.4444 -90.0011 -88.7494 151.9832 35.9 91.2558 -28.0116 -144.0948 -179.9984 -0.2574 -0.0036 179.7374 90.0017 -150.3724 -35.411 -90.0127 29.6133 144.5747 179.9914 -0.0039 0.0045 -179.9908 -179.9762 -0.0102 0.0105 179.9765 -46.2274 -168.9985 74.1594 78.1819 -44.5892 -161.4312 -166.3526 70.8764 -45.9657 -161.5109 16.9298 73.8582 -107.7011 -43.3774 135.0633 46.7691 164.2037 -72.9684 172.1821 -70.3833 52.4446 -68.6001 48.8345 171.6625 58.4184 -63.0062 179.919 -178.3945 60.1809 -56.8939 -62.0944 176.481 59.4062 179.1098 0.075 0.7961 -178.2386 -40.475 -163.5041 80.7396 81.1161 -41.913 -157.6693 -162.2623 74.7086 -41.0477 11.2604 -169.5956 133.4841 -47.3718 -110.4372 68.7069 -119.3211 122.9812 5.455 61.5696 -56.1281 -173.6543 0.8845 119.334 -117.6275 -178.8609 -60.4115 62.6271 -0.0176 -179.9972 179.978 -0.0016 179.9995 1.3076 0.0045 -178.6874 -179.9812 0.0097 -0.0053 179.9856 -0.0005 -179.7697 178.7504 -1.0188 0.0092 179.9574 -179.9818 -0.0336 -0.0065 -179.9547 179.763 -0.1852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 270 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 45 45 45 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= 18915 NPrTT= 94093 LenC2= 16782 LenP2D= 52515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.09D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00330 0.00429 0.00542 0.00642 0.00780 0.00983 0.01140 0.01242 0.01466 0.01599 0.01679 0.01745 0.01835 0.01928 0.02068 0.02093 0.02115 0.02127 0.02198 0.02212 0.02222 0.02403 0.02975 0.03186 0.03986 0.04176 0.04423 0.04659 0.04872 0.05030 0.05342 0.05440 0.05630 0.05672 0.06048 0.06095 0.06751 0.06823 0.06945 0.07344 0.07558 0.07812 0.07888 0.08079 0.08837 0.09663 0.10118 0.10370 0.12114 0.13821 0.15437 0.15603 0.15777 0.15923 0.15976 0.15996 0.16000 0.16001 0.16008 0.16038 0.16066 0.16163 0.16503 0.17463 0.19816 0.20961 0.22003 0.22051 0.22627 0.23302 0.24097 0.24465 0.24765 0.24878 0.25012 0.25047 0.25213 0.26059 0.27184 0.27579 0.28252 0.28355 0.28916 0.29066 0.29237 0.30275 0.30846 0.30968 0.31711 0.33567 0.33727 0.33915 0.33954 0.34023 0.34060 0.34086 0.34114 0.34138 0.34208 0.34331 0.34459 0.34484 0.34551 0.34754 0.34856 0.34914 0.35095 0.35212 0.35312 0.35475 0.35987 0.36776 0.38812 0.40166 0.40562 0.42283 0.42718 0.43462 0.44493 0.45750 0.46281 0.47090 0.47713 0.49610 0.54278 0.57810 0.87861 0.93133 RFO step: Lambda=-4.25269556D-08. 1 2 0.00095578 0.00000032 0.00000039 0.00000034 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 3.57766 3.56318 3.43067 2.38845 2.35329 2.76781 2.79817 2.66436 2.79311 2.67903 2.65662 2.93269 2.90297 2.93589 2.09785 2.91406 2.09066 2.09476 2.58815 2.91305 2.09324 2.08982 2.88034 2.09609 2.10035 2.86244 2.08883 2.08774 2.08949 2.08669 2.07939 2.09286 2.09331 2.08141 2.88383 2.68924 2.66915 2.65687 2.07307 2.07530 2.66862 2.06509 2.67283 2.06792 2.67559 2.06945 2.06852 1.56470 2.08978 2.15316 2.02810 2.17803 2.06884 2.03574 1.93318 1.94596 1.87977 1.98797 1.85612 1.85356 1.94017 1.90799 1.90960 1.93717 1.90084 1.86644 2.00931 2.10417 2.16873 1.91036 1.91760 1.93406 1.91483 1.92095 1.86563 1.98601 1.93033 1.91781 1.89156 1.89100 1.84105 2.11442 2.16816 2.00033 1.91516 1.95264 1.94776 1.86606 1.88015 1.89887 1.99747 1.84468 1.93707 1.89777 1.87446 1.91125 1.94029 1.91451 1.97258 1.85359 1.88738 1.89102 2.14072 2.10810 2.03303 1.97594 2.21720 2.09001 2.17756 1.89485 2.21074 1.95347 2.21176 2.11795 1.93564 1.84743 1.82848 1.99155 1.89432 1.95948 2.07591 2.11321 2.09403 2.07207 2.10439 2.10672 2.11278 2.08007 2.09034 2.09764 2.08900 2.09654 3.12901 -0.00530 -0.00111 3.13814 -1.67960 1.50743 1.28871 -1.80745 -1.21154 2.98396 0.91336 2.09124 0.00355 -2.06705 -2.87286 0.32396 0.10110 -2.98527 1.78231 -2.44316 -0.37652 -1.39700 0.66071 2.72736 3.09217 -0.04029 -0.01235 3.13837 -3.09599 0.05305 0.01095 -3.12319 -0.79025 -2.93481 1.30981 1.44296 -0.70160 -2.74017 -2.81330 1.32533 -0.71324 -2.91264 0.18161 1.16041 -2.02852 -0.87495 2.21930 1.01094 3.07916 -1.07177 -3.06880 -1.00059 1.13168 -1.03195 1.03627 -3.11465 1.10616 -0.99753 -3.05527 -3.04935 1.13014 -0.92760 -0.99907 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0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00004 -0.00004 0.00000 0.00011 0.00002 -0.00009 -0.00001 -0.00003 0.00009 -0.00004 0.00002 0.00001 -0.00005 -0.00003 0.00010 -0.00007 -0.00003 -0.00003 0.00003 -0.00004 0.00005 -0.00001 0.00001 0.00003 0.00007 -0.00004 0.00003 -0.00007 -0.00003 0.00005 0.00001 -0.00006 -0.00001 -0.00001 0.00004 0.00002 -0.00002 -0.00002 0.00007 -0.00002 -0.00016 0.00003 0.00003 0.00006 -0.00006 -0.00001 0.00003 -0.00001 -0.00004 0.00008 0.00005 -0.00014 0.00011 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00005 0.00000 0.00001 -0.00001 0.00005 -0.00005 -0.00010 0.00003 0.00004 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00016 -0.00009 0.00000 0.00023 0.00036 0.00019 0.00032 -0.00023 -0.00029 -0.00027 -0.00018 -0.00025 -0.00022 0.00006 -0.00012 0.00002 -0.00016 0.00024 0.00028 0.00038 -0.00005 -0.00001 0.00010 -0.00013 -0.00031 0.00015 -0.00003 0.00006 0.00030 -0.00021 0.00003 -0.00012 -0.00016 -0.00011 -0.00015 -0.00019 -0.00014 -0.00012 -0.00016 -0.00011 0.00065 0.00051 0.00057 0.00044 0.00066 0.00053 -0.00028 -0.00027 -0.00028 -0.00026 -0.00025 -0.00025 -0.00034 -0.00033 -0.00033 -0.00013 -0.00018 -0.00018 -0.00011 -0.00017 -0.00017 -0.00018 -0.00023 -0.00023 -0.00087 -0.00046 -0.00073 -0.00032 -0.00002 -0.00014 -0.00011 0.00003 -0.00009 -0.00007 0.00006 -0.00006 -0.00004 0.00046 0.00009 0.00060 0.00022 0.00054 0.00017 -0.00039 -0.00034 -0.00046 0.00000 0.00004 -0.00007 0.00053 0.00051 0.00060 0.00071 0.00070 0.00079 -0.00001 -0.00009 0.00015 0.00008 0.00009 0.00006 -0.00009 -0.00013 -0.00005 -0.00011 0.00004 -0.00002 -0.00001 0.00001 0.00003 0.00004 -0.00014 -0.00007 -0.00008 -0.00002 0.00012 0.00006 0.00011 0.00004 0.00011 -0.00010 -0.00002 0.00011 -0.00001 0.00009 -0.00004 -0.00013 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00003 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-0.00022 0.00005 -0.00002 0.00005 0.00027 0.00027 -0.00033 -0.00033 -0.00040 -0.00050 -0.00048 0.00019 0.00009 0.00011 0.00034 0.00039 -0.00024 -0.00019 0.00066 0.00071 0.00078 0.00035 0.00040 0.00047 -0.00023 -0.00048 0.00007 -0.00017 0.00021 0.00048 -0.00008 0.00020 -0.00005 -0.00008 -0.00003 -0.00017 -0.00021 -0.00016 -0.00016 -0.00020 -0.00015 0.00056 0.00056 0.00056 0.00056 0.00061 0.00061 -0.00049 -0.00052 -0.00051 -0.00053 -0.00055 -0.00055 -0.00052 -0.00054 -0.00053 -0.00015 -0.00023 -0.00023 -0.00013 -0.00020 -0.00021 -0.00023 -0.00030 -0.00031 -0.00095 -0.00026 -0.00095 -0.00027 -0.00015 -0.00030 -0.00028 -0.00008 -0.00024 -0.00022 -0.00006 -0.00021 -0.00019 0.00071 0.00009 0.00087 0.00025 0.00084 0.00022 -0.00048 -0.00047 -0.00052 0.00017 0.00018 0.00012 0.00024 0.00025 0.00034 0.00020 0.00021 0.00030 -0.00002 -0.00009 0.00020 0.00014 0.00010 0.00006 -0.00016 -0.00020 -0.00006 -0.00010 0.00001 -0.00003 0.00002 0.00004 0.00006 0.00008 -0.00015 -0.00007 -0.00011 -0.00003 0.00013 0.00005 0.00011 0.00003 3.57777 3.56308 3.43065 2.38856 2.35328 2.76790 2.79813 2.66423 2.79308 2.67903 2.65664 2.93267 2.90295 2.93591 2.09782 2.91403 2.09068 2.09474 2.58819 2.91303 2.09321 2.08982 2.88036 2.09606 2.10036 2.86244 2.08883 2.08773 2.08948 2.08670 2.07937 2.09284 2.09330 2.08139 2.88379 2.68923 2.66915 2.65686 2.07305 2.07532 2.66863 2.06510 2.67283 2.06792 2.67558 2.06944 2.06852 1.56472 2.08982 2.15298 2.02815 2.17800 2.06889 2.03571 1.93319 1.94604 1.87977 1.98782 1.85621 1.85353 1.94029 1.90795 1.90964 1.93716 1.90078 1.86640 2.00943 2.10407 2.16871 1.91033 1.91764 1.93402 1.91488 1.92093 1.86564 1.98603 1.93040 1.91774 1.89163 1.89092 1.84104 2.11444 2.16816 2.00029 1.91515 1.95262 1.94780 1.86607 1.88015 1.89887 1.99745 1.84468 1.93699 1.89786 1.87445 1.91127 1.94026 1.91451 1.97255 1.85359 1.88737 1.89107 2.14079 2.10793 2.03313 1.97595 2.21718 2.09003 2.17758 1.89487 2.21070 1.95346 2.21179 2.11794 1.93573 1.84733 1.82834 1.99164 1.89435 1.95948 2.07591 2.11320 2.09405 2.07208 2.10440 2.10671 2.11277 2.08009 2.09033 2.09765 2.08900 2.09653 3.12879 -0.00525 -0.00113 3.13819 -1.67933 1.50770 1.28838 -1.80778 -1.21193 2.98346 0.91288 2.09143 0.00364 -2.06694 -2.87251 0.32436 0.10085 -2.98546 1.78298 -2.44245 -0.37574 -1.39665 0.66112 2.72783 3.09194 -0.04077 -0.01228 3.13820 -3.09579 0.05354 0.01087 -3.12300 -0.79030 -2.93489 1.30978 1.44278 -0.70181 -2.74032 -2.81346 1.32513 -0.71339 -2.91208 0.18217 1.16098 -2.02796 -0.87434 2.21991 1.01045 3.07864 -1.07227 -3.06933 -1.00114 1.13113 -1.03246 1.03573 -3.11519 1.10601 -0.99775 -3.05551 -3.04948 1.12994 -0.92781 -0.99930 -3.10306 1.12237 -3.06650 0.10285 0.12486 -2.98897 -0.78553 -2.91958 1.33809 1.31991 -0.81414 -2.83965 -2.91508 1.23406 -0.79145 0.19027 -2.97657 2.34555 -0.82129 -1.94817 1.16818 -1.92866 2.30974 0.19749 1.23906 -0.80571 -2.91796 1.33354 -2.86537 -0.66597 -1.86221 0.22206 2.42146 0.00739 -3.13207 3.14081 0.00135 3.12900 -0.02101 -0.00319 3.12999 -3.13799 0.00088 0.00114 3.14000 0.00260 -3.13884 -3.13067 0.01107 -0.00175 3.13915 -3.14060 0.00029 -0.00012 -3.14101 3.14132 0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.004473 0.000956 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.393730e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 15 16 17 17 19 20 20 21 21 22 22 23 23 24 20 18 19 16 18 9 14 16 14 17 18 8 9 13 25 10 26 27 12 11 28 29 12 30 31 15 32 33 34 35 36 37 38 39 20 19 21 22 40 41 23 42 24 43 24 44 45 1.8932 1.8856 1.8154 1.2639 1.2453 1.4647 1.4807 1.4099 1.4781 1.4177 1.4058 1.5519 1.5362 1.5536 1.1101 1.5421 1.1063 1.1085 1.3696 1.5415 1.1077 1.1059 1.5242 1.1092 1.1115 1.5147 1.1054 1.1048 1.1057 1.1042 1.1004 1.1075 1.1077 1.1014 1.5261 1.4231 1.4125 1.406 1.097 1.0982 1.4122 1.0928 1.4144 1.0943 1.4159 1.0951 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 9 9 14 14 14 17 8 8 8 9 9 13 7 7 7 10 10 26 5 5 7 8 8 8 11 11 28 10 10 10 12 12 30 9 9 11 7 7 7 32 32 33 5 5 5 6 6 35 12 12 12 37 37 38 3 3 5 6 6 19 2 2 4 2 2 17 1 1 1 16 16 40 17 17 23 19 19 24 21 21 24 22 22 23 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 14 16 16 17 18 18 9 13 25 13 25 25 10 26 27 26 27 27 7 12 12 11 28 29 28 29 29 12 30 31 30 31 31 11 15 15 32 33 34 33 34 34 6 35 36 35 36 36 37 38 39 38 39 39 5 20 20 19 21 21 4 6 6 17 22 22 16 40 41 40 41 41 23 42 42 24 43 43 24 44 44 23 45 45 89.6509 119.7356 123.3672 116.2016 124.7917 118.536 116.6394 110.7629 111.4954 107.703 113.9026 106.3477 106.2011 111.1637 109.3198 109.412 110.9918 108.9103 106.9393 115.1252 120.5601 124.2588 109.4556 109.8705 110.8137 109.7116 110.0625 106.8926 113.7897 110.5996 109.8822 108.3786 108.3462 105.4846 121.1472 124.2261 114.6103 109.7306 111.8783 111.5984 106.9175 107.7246 108.7974 114.4464 105.6921 110.9862 108.7342 107.3988 109.5067 111.1703 109.6936 113.0202 106.2029 108.1387 108.3472 122.6542 120.7851 116.484 113.2132 127.0361 119.7487 124.7652 108.5672 126.6661 111.9255 126.7247 121.3496 110.9042 105.8497 104.7644 114.1073 108.5363 112.27 118.9409 121.0781 119.9793 118.7209 120.5729 120.7061 121.0535 119.179 119.7676 120.1862 119.6908 120.1231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 18 18 14 14 16 16 9 9 9 16 16 16 9 9 14 14 17 17 17 18 18 18 14 14 18 18 14 14 17 17 9 9 9 13 13 13 25 25 25 8 8 13 13 25 25 8 8 8 9 9 9 25 25 25 7 7 7 26 26 26 27 27 27 5 5 7 7 8 8 8 28 28 28 29 29 29 10 10 30 30 31 31 9 9 9 11 11 11 3 3 3 5 5 5 6 6 21 21 6 6 19 19 2 2 17 17 17 17 42 42 19 19 43 43 21 21 44 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 18 18 19 19 9 9 9 9 14 14 14 14 14 14 16 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 20 20 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 4 6 17 22 7 12 7 12 6 35 36 6 35 36 3 20 3 20 5 35 36 5 35 36 19 21 19 21 2 4 2 4 10 26 27 10 26 27 10 26 27 5 12 5 12 5 12 32 33 34 32 33 34 32 33 34 11 28 29 11 28 29 11 28 29 11 15 11 15 12 30 31 12 30 31 12 30 31 9 15 9 15 9 15 37 38 39 37 38 39 1 40 41 1 40 41 2 22 2 22 23 42 23 42 24 43 24 43 24 44 24 44 23 45 23 45 22 45 22 179.2792 -0.3038 -0.0638 179.8021 -96.2342 86.3692 73.8375 -103.5591 -69.4159 170.9683 52.3319 119.8192 0.2034 -118.433 -164.6025 18.5617 5.7923 -171.0434 102.1191 -139.9828 -21.5728 -80.042 37.8561 156.2661 177.1684 -2.3086 -0.7077 179.8154 -177.3874 3.0397 0.6272 -178.9457 -45.2782 -168.1522 75.0466 82.6753 -40.1987 -156.9999 -161.1904 75.9356 -40.8656 -166.8819 10.4057 66.4869 -116.2255 -50.1311 127.1565 57.9228 176.4228 -61.4076 -175.8293 -57.3293 64.8402 -59.1261 59.3739 -178.4565 63.3783 -57.1541 -175.0542 -174.7151 64.7525 -53.1477 -57.2428 -177.7751 64.3247 -175.6435 5.908 7.2085 -171.24 -44.9995 -167.2623 76.6833 75.6297 -46.6332 -162.6876 -167.0186 70.7186 -45.3358 10.8611 -170.5499 134.3404 -47.0706 -111.6701 66.919 -110.4769 132.3655 11.3455 70.9836 -46.1741 -167.1941 76.3925 -164.1877 -38.1769 -106.7085 12.7113 138.7221 0.4246 -179.4496 179.9437 0.0695 179.2725 -1.2072 -0.1738 179.3465 -179.79 0.0558 0.0644 179.9101 0.1478 -179.8449 -179.3779 0.6295 -0.0917 179.8637 -179.9373 0.0182 -0.0143 -179.9695 179.9784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 343.7227999999997 AuxInfo=1/0/N:13,15,23,24,10,8,11,21,22,20,14,7,12,17,19,16,9,18,1,6,5,3,4,2/CRV:3.3,4.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:45ClSO1O1NNCCC3CCC3CCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s10;s9s11;s7;s5s6;s12;s3s5;s6;s2s4s6;s2s17;s1s16;s17;s19;s21;s22s23;s7;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.261077 0.000000 2.852595 5.044635 0.000000 5.382722 2.641366 2.836630 0.000000 4.026155 4.765240 2.324150 3.601757 0.000000 5.830828 2.609385 3.417299 2.357864 2.420265 0.000000 5.046526 6.878324 4.364986 6.004869 2.432325 4.430782 0.000000 5.733294 7.963713 5.644022 7.333958 3.753828 5.680767 1.537623 0.000000 4.544978 5.510681 3.556916 4.827434 1.371389 3.243783 1.520527 2.540799 0.000000 6.638753 7.716471 6.382217 7.603927 4.258472 5.698207 2.528250 1.521587 2.893606 0.000000 6.101406 6.649851 5.816427 6.763077 3.784381 4.963173 2.977031 2.511559 2.506828 1.526652 0.000000 5.092689 5.382244 4.396943 5.261317 2.389005 3.579617 2.524448 2.879162 1.351591 2.566044 1.515840 0.000000 6.278937 7.022246 5.052145 6.270448 3.086490 4.474393 1.534649 2.531757 2.511603 3.196667 3.884984 3.486110 0.000000 5.178918 4.008378 2.786151 2.956176 1.468073 1.437514 3.343687 4.764972 2.470458 5.109545 4.688095 3.321008 3.338743 0.000000 5.295215 4.412096 4.492015 4.734702 2.962778 3.322093 3.947261 4.365968 2.540456 3.896056 2.520710 1.508086 4.810827 3.639882 0.000000 2.713818 5.200501 1.234153 3.489454 1.410539 3.258999 3.272796 4.463784 2.420038 5.179773 4.636820 3.277089 4.173023 2.470461 3.603374 0.000000 6.901248 2.614921 4.734807 3.547649 3.301459 1.419630 4.797061 5.810348 3.620739 5.463410 4.663280 3.546033 4.711031 2.500002 3.153836 4.368056 0.000000 5.862803 1.779402 3.381839 1.222290 3.304375 1.399172 5.592382 6.849411 4.325874 6.909747 6.023852 4.581391 5.768267 2.499405 3.981641 3.636362 2.368964 0.000000 7.667922 1.770166 5.537960 3.745912 4.465526 2.350485 6.111171 7.043058 4.831382 6.561539 5.576539 4.531941 6.098041 3.704344 3.722436 5.326452 1.394863 2.547660 0.000000 1.774889 6.359466 2.403495 4.823343 2.483187 4.577981 3.383055 4.131393 2.783772 4.951803 4.429189 3.381112 4.672627 3.838723 3.825577 1.518936 5.491868 4.962159 6.411951 0.000000 7.474151 3.947871 5.527481 4.822618 3.620713 2.506259 4.366699 5.173010 3.467624 4.624055 4.050110 3.297862 4.070255 3.007174 3.318371 4.920324 1.389694 3.699063 2.417117 5.875491 0.000000 8.851110 2.838823 6.866285 5.108354 5.600843 3.654978 6.933922 7.671625 5.720757 6.940444 5.948210 5.197198 6.850204 4.912343 4.351506 6.552693 2.425539 3.925293 1.386369 7.523939 2.821972 0.000000 8.683143 4.522675 6.856204 5.942029 4.943851 3.745167 5.444570 5.984747 4.612395 5.126154 4.526947 4.146945 5.111680 4.399751 3.995125 6.222422 2.396641 4.748823 2.766090 7.067949 1.397486 2.428496 0.000000 9.304168 4.089133 7.433340 6.059894 5.789382 4.188930 6.637709 7.194733 5.618083 6.291971 5.470383 5.021640 6.419852 5.182442 4.461171 6.930098 2.777102 4.838725 2.389389 7.805927 2.431897 1.395452 1.401762 0.000000 4.428872 7.333537 4.004387 6.070731 2.606667 4.862822 1.097395 2.125843 2.155167 3.433524 3.866475 3.302970 2.125320 3.618045 4.611974 3.010430 5.485412 5.875678 6.789273 2.970797 5.243953 7.737036 6.413456 7.563925 0.000000 6.480511 8.875471 6.414771 8.177719 4.591713 6.498181 2.181349 1.096243 3.482672 2.158020 3.463419 3.933343 2.671582 5.477357 5.431635 5.293302 6.622705 7.714372 7.904208 4.977310 5.879626 8.501895 6.645588 7.931062 2.538793 0.000000 5.151492 8.313710 5.599392 7.546188 4.017320 6.140384 2.162994 1.098216 2.896648 2.146183 2.757179 3.121435 3.455187 5.247874 4.476772 4.406105 6.384953 7.172700 7.547278 3.707057 5.908313 8.227541 6.742631 7.858300 2.353232 1.757572 0.000000 7.384406 7.635957 6.746271 7.691720 4.486296 5.591868 2.795078 2.157474 3.209958 1.096711 2.158309 2.990978 2.903245 5.041690 4.258887 5.609197 5.195437 6.900236 6.320877 5.643675 4.149478 6.597718 4.533922 5.799270 3.813551 2.493969 3.057783 0.000000 7.298490 8.676911 7.338910 8.636048 5.294075 6.756187 3.479754 2.159199 3.925063 1.096078 2.157427 3.475875 4.142405 6.198706 4.673244 6.116679 6.460881 7.941342 7.488758 5.701626 5.577408 7.759388 5.915189 7.032045 4.257741 2.475377 2.476478 1.757617 0.000000 7.031363 6.555642 6.541568 7.087845 4.458237 5.147599 3.853284 3.430776 3.281547 2.140200 1.096964 2.150010 4.484925 5.121584 2.677852 5.425450 4.545734 6.205652 5.294108 5.368241 3.788384 5.415942 3.929830 4.784342 4.828790 4.264808 3.794276 2.357661 2.566849 0.000000 5.887009 7.194437 6.093199 7.233022 4.333386 5.676435 3.597422 2.916404 3.135898 2.148832 1.097672 2.127897 4.737495 5.422409 2.815735 4.905458 5.474313 6.590494 6.275391 4.375535 5.015356 6.651898 5.462086 6.270865 4.291560 3.862162 2.741571 3.031761 2.362996 1.762438 0.000000 6.910847 8.107652 5.919319 7.301508 4.095303 5.555449 2.173607 2.678888 3.461787 3.482660 4.504168 4.372938 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5.230155 4.423649 4.728088 4.331221 3.403386 2.985676 0.000000 2.418681 6.873870 2.616582 4.558940 3.304744 5.276496 4.586584 5.448407 3.907115 6.255546 5.593282 4.409174 5.741821 4.491327 4.415781 2.144867 6.486850 5.226368 7.326467 1.098200 7.153420 8.615626 8.466061 9.121820 4.004841 6.266747 5.021813 6.848108 7.079383 6.430757 5.510269 6.353349 5.570278 6.502165 4.382251 5.300359 5.421040 4.603199 3.726592 1.822808 0.000000 6.815256 4.876940 5.480808 5.185401 3.551247 2.837300 3.664157 4.514331 3.330151 4.175030 4.284442 3.724717 2.973414 2.860400 4.448829 4.897210 2.186961 4.213618 3.451383 5.953838 1.092801 3.948205 2.175020 3.448474 4.551796 4.965235 5.447332 3.396042 5.126908 4.296830 5.371624 3.905181 2.905229 2.258814 3.808228 2.149796 4.206958 5.466105 4.710134 5.797220 6.840781 0.000000 10.432085 3.090983 8.372170 5.740621 6.772300 4.548745 7.890089 8.419830 6.777622 7.439391 6.635189 6.196802 7.818397 5.947245 5.588859 7.937246 3.458411 4.595063 2.176992 8.877423 3.949806 1.094296 3.449033 2.186026 8.774979 9.181422 9.044556 6.888129 8.112022 5.884228 7.418509 8.830606 7.756675 7.114457 6.567741 6.079100 4.535755 6.242121 5.825684 8.552839 9.345125 5.042500 0.000000 9.139411 5.701143 7.913223 6.998998 5.897245 4.689000 5.691453 6.037510 5.421403 5.168353 5.345729 5.340785 4.981214 5.206342 5.876661 7.288932 3.423510 5.826277 3.897047 8.236817 2.168278 3.443204 1.095104 2.177962 6.716356 6.346666 7.018543 4.158858 5.772834 4.878065 6.424061 5.675669 5.165334 3.951420 6.122954 4.586446 5.257721 6.726819 6.399342 7.903613 9.112629 2.492180 4.352149 0.000000 10.712131 5.055863 9.097715 7.225747 7.173613 5.329427 7.533537 7.849238 6.842590 6.750423 6.432090 6.387545 7.132777 6.385268 6.350549 8.527883 3.920707 5.981767 3.420213 9.465998 3.450593 2.175416 2.181379 1.094612 8.556222 8.364223 8.674078 5.928024 7.276637 5.642633 7.370455 7.966101 7.245411 6.186899 7.205056 6.102035 5.399695 7.061873 6.851216 9.071799 10.170087 4.347245 2.515388 2.508904 0.000000 0.3159947 0.1603832 0.1266172 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= 280 280 283 283 283 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 94093 LenC2= 16708 LenP2D= 52074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.72D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 281 281 281 281 284 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1814.58049546037 -1813.77326499770 0.807230462668 -1814.69689849310 -0.923633495393 -1815.12156688949 -0.424668396390 -1815.12721009390 -0.005643204417 -1815.15092914926 -0.023719055363 -1815.15271267465 -0.001783525388 -1815.15320043189 -0.000487757237 -1815.15329458913 -0.000094157240 -1815.15330457441 -0.000009985282 -1815.15330765584 -0.000003081430 -1815.15348347745 -0.000175821604 -1815.15348429308 -0.000000815633 -1815.15348393562 0.000000357458 -1815.15348446442 -0.000000528796 -1815.15348449527 -0.000000030854 -1815.15348449723 -0.000000001955 -1815.15348449746 -0.000000000236 -1815.15348449749 -0.000000000026 -1815.15348449749 -0.000000000003 -1815.15348450 20 1.809760639514e+03 -9.300995847745e+03 3.159510540731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072600. IVT= 289224 IEndB= 289224 NGot= 2818572288 MDV= 1825864989 LenX= 1825864989 LenY= 1825775744 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.41908227e-01 -3.78959245e+00 -5.82914823e-02 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 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019204384 0.029685557 0.010803408 0.035740249 0.011171132 0.021768401 0.007890639 0.026402732 -0.014222630 -0.017028063 0.031495067 -0.009479229 0.008587772 0.050076126 -0.012948163 0.022480289 -0.018250874 0.002867556 -0.003063166 -0.012761895 -0.000160588 -0.001506386 0.001471572 0.002146657 -0.023258385 -0.044533586 0.007165744 0.000619780 -0.003239172 -0.000553167 -0.001766262 0.000034376 -0.003913665 0.007790409 -0.010143426 0.013508940 -0.003503686 -0.000748752 -0.008331099 -0.012159332 0.015463963 -0.006543046 -0.009966774 0.005299746 0.001773694 0.001867357 -0.014020438 -0.002427669 -0.017356937 0.008195361 -0.010274064 -0.010656367 -0.006021047 -0.006740313 0.006098559 0.002544463 0.003306076 0.008397801 -0.021403407 0.000370530 -0.000780066 -0.011260391 -0.007300332 0.010028253 0.000199700 0.005807361 0.000433651 -0.006706196 -0.001103816 0.005560934 -0.011310518 0.002281072 -0.002794897 0.008566483 -0.001278317 -0.003654685 -0.001822505 -0.005887730 -0.004455572 0.002601818 0.005466876 0.003911289 -0.003002006 -0.005072753 -0.002398619 -0.005749302 0.002647047 0.006814094 -0.001041161 0.005016686 -0.002198323 0.000904790 0.008536180 -0.004417433 -0.003738927 -0.003301911 0.003393167 0.005311167 -0.004172705 0.005995996 -0.004052064 0.001355993 -0.002539601 0.007991907 0.001865822 0.000606362 -0.007880739 0.001470962 0.006807345 -0.003224075 -0.000265112 -0.002175373 -0.002569452 0.008492960 0.003328013 0.005703852 -0.004579472 -0.002122628 -0.007833928 -0.001538585 0.000806539 -0.006028457 0.003199760 -0.007911812 0.000493888 -0.002818733 0.004913763 0.002816706 0.002926044 -0.001260288 -0.005369229 -0.001654898 0.004106777 -0.003718857 0.001790229 0.050076126 0.010941519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1815.18942216697 -1815.18943422694 -0.000012059971 -1815.18943349671 0.000000730230 -1815.18943432514 -0.000000828430 -1815.18943436457 -0.000000039434 -1815.18943437006 -0.000000005492 -1815.18943437098 -0.000000000913 -1815.18943437098 -0.000000000001 -1815.18943437113 -0.000000000150 -1815.18943437 9 1.808069922044e+03 -9.226814712733e+03 3.123378289482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1006072600. IVT= 289224 IEndB= 289224 NGot= 2818572288 MDV= 1825864989 LenX= 1825864989 LenY= 1825775744 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= 44551 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 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-0.09421 -0.00552 0.00119 -0.00007 -0.19266 0.00054 -0.05240 0.00914 -0.01773 -0.00580 -0.11856 -0.08656 -0.00212 -0.00482 -0.03263 0.01520 0.04650 0.02361 -0.02553 0.03140 0.00955 -0.01828 0.02252 -0.02881 -0.03477 0.01734 -0.00433 0.00384 -0.04117 -0.00008 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|45 H 1S|2S 0.74384 1.22402 0.97422 1.01197 1.08526 0.92811 1.78675 1.80275 1.79755 0.22914 0.22767 0.22812 0.71318 0.91930 0.85282 0.68003 0.96775 0.87126 0.74110 1.22725 0.97921 1.00580 1.09039 0.88122 1.79722 1.79368 1.80350 0.21071 0.21123 0.20991 0.68647 0.64306 0.76580 0.56606 0.41038 0.74693 1.13254 0.85915 0.97543 0.86612 1.21740 1.07714 1.07735 0.41581 0.27001 0.34436 1.13254 0.85910 0.97973 0.85647 1.16051 1.07103 1.13986 0.33757 0.24004 0.38104 1.15921 0.83099 0.81311 0.77073 0.97946 0.96816 1.12361 0.15126 0.08644 0.36910 1.15918 0.83097 0.81850 0.73149 1.01772 0.99127 1.07965 0.18954 0.07411 0.27698 1.17432 0.81401 0.72156 0.60871 0.88346 0.88503 0.85304 0.10386 0.06239 0.02347 1.17429 0.81420 0.72237 0.64559 0.88311 0.86973 0.90498 0.13610 0.10762 0.16686 1.17440 0.81390 0.74225 0.46651 0.86621 0.77858 0.90538 0.10036 -0.04041 0.00180 1.17428 0.81424 0.72183 0.63147 0.88847 0.89162 0.88131 0.12850 0.16271 0.13869 1.17427 0.81417 0.72324 0.64789 0.91713 0.86123 0.89633 0.19693 0.09162 0.16807 1.17446 0.81385 0.75203 0.43738 0.78655 0.88322 0.87609 0.12717 -0.08456 -0.04371 1.17426 0.81426 0.72446 0.70928 0.91296 0.91366 0.87452 0.23113 0.23149 0.16502 1.17429 0.81413 0.73282 0.71483 0.73407 1.03488 0.85512 0.03806 0.24494 0.11899 1.17417 0.81424 0.71944 0.76329 0.91209 0.92551 0.90013 0.19927 0.20860 0.20025 1.17455 0.81412 0.79265 0.22905 0.84644 0.82573 0.80586 0.04182 0.05083 0.11735 1.17433 0.81401 0.76503 0.25152 0.85660 0.85905 0.87690 -0.12930 -0.12949 -0.00339 1.17453 0.81409 0.77981 0.43597 0.83975 0.84618 0.80290 0.15303 0.10145 0.18645 1.17434 0.81392 0.73324 0.72587 0.90809 0.85646 0.84085 0.13340 0.05880 0.18933 1.17441 0.81402 0.72918 0.85402 0.74408 0.99476 0.86905 0.08262 0.28658 0.17142 1.17432 0.81406 0.75022 0.51839 0.91120 0.87991 0.84292 0.15307 0.05234 0.21459 1.17437 0.81411 0.75232 0.53527 0.89489 0.88146 0.84165 0.16189 0.01262 0.18474 1.17440 0.81414 0.75393 0.53575 0.87105 0.90630 0.82920 0.02957 0.14494 0.17594 1.17440 0.81418 0.75372 0.53461 0.88804 0.89852 0.82136 0.11681 0.11331 0.13571 0.51152 0.23858 0.51435 0.28205 0.51378 0.27180 0.51416 0.27789 0.51443 0.27288 0.51057 0.26190 0.51026 0.26824 0.51069 0.25644 0.51367 0.26415 0.51320 0.27565 0.49815 0.19033 0.51651 0.24191 0.50665 0.24631 0.50802 0.26694 0.50981 0.23560 0.50902 0.19608 0.50427 0.19144 0.51590 0.24233 0.51338 0.23755 0.51510 0.25299 0.51469 0.24969 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 45 Cl S O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.043745 0.230090 -0.235315 -0.157881 -0.252079 -0.169408 -0.129852 -0.424871 0.191027 -0.433103 -0.490876 0.277515 -0.751030 -0.462151 -0.816980 0.301591 0.664740 -0.134151 -0.434313 -0.720147 -0.311013 -0.253312 -0.235217 -0.250650 0.249906 0.203605 0.214427 0.207952 0.212683 0.227535 0.221508 0.232866 0.222181 0.211147 0.311515 0.241578 0.247037 0.225042 0.254588 0.294894 0.304291 0.241773 0.249073 0.231909 0.235622 0.00000 5.73519889e-01 -3.00737728e+00 3.71821778e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4577 -7.6440 0.9451 7.8389 -159.1471 -170.2928 -151.4098 1.7182 -5.5689 4.5369 1.1361 -10.0096 8.8734 1.7182 -5.5689 4.5369 161.3882 -77.4660 -9.1098 42.2080 -54.7805 28.9315 11.7251 -2.3304 1.5357 -21.1342 -7096.1109 -3523.4331 -1280.8104 173.2466 -154.0755 190.2828 -1.0300 -240.2584 -72.6809 -1699.7539 -1384.2649 -766.6626 18.6433 -168.3764 82.9674 0 -1815.1894344 6.225E-9 1.61E-5 0.8446844,-7.441867,6.5971826,1.2774218,-4.1403651,3.3730612 C01 [X(C18H21Cl1N2O2S1)] 0.5735199 -3.0073773 0.3718218 @ -0.000025494 -0.000004734 0.000009420 -0.000017903 -0.000004140 -0.000007414 -0.000013784 0.000035281 0.000000389 -0.000006281 -0.000016147 0.000014150 0.000009643 0.000079292 0.000022877 -0.000031795 -0.000003718 -0.000001337 -0.000010923 -0.000003717 0.000016477 0.000017364 0.000010754 0.000022097 -0.000051736 -0.000027719 -0.000051741 0.000004829 0.000004567 -0.000009749 -0.000000023 -0.000008848 0.000001281 0.000038342 -0.000014172 -0.000003138 0.000011694 0.000011224 0.000000804 0.000010870 0.000004212 0.000002256 0.000004617 0.000003409 0.000013888 0.000022576 -0.000068678 0.000026993 0.000014856 0.000007622 -0.000019505 0.000036529 0.000015431 0.000008016 0.000004109 0.000004064 0.000002797 0.000051623 -0.000008028 -0.000000885 -0.000004729 0.000006013 0.000000682 -0.000010008 -0.000001131 -0.000001754 0.000001615 -0.000002951 -0.000005175 0.000000269 0.000004484 -0.000013802 0.000003770 -0.000003194 -0.000004562 -0.000005076 -0.000001215 -0.000009227 0.000005594 -0.000010543 -0.000001837 -0.000008702 -0.000001476 -0.000001016 -0.000001707 -0.000003690 -0.000003424 -0.000004836 -0.000000397 -0.000001809 -0.000000079 -0.000005132 -0.000000132 -0.000003678 0.000002913 0.000001480 -0.000003855 0.000007104 0.000003596 -0.000002737 0.000008664 -0.000007624 -0.000004791 0.000004713 0.000000560 -0.000009511 -0.000003276 0.000015718 -0.000003469 -0.000005602 -0.000000273 0.000002577 -0.000013161 0.000000338 0.000006473 -0.000014143 -0.000001701 -0.000009985 -0.000002528 0.000002625 -0.000013061 0.000005578 0.000014403 -0.000006799 0.000005111 -0.000003316 0.000002322 0.000000078 -0.000008046 -0.000000240 0.000004446 -0.000008701 0.000001535 0.000003379 -0.000014679 343.7227999999997 AuxInfo=1/0/N:13,15,23,24,10,8,11,21,22,20,14,7,12,17,19,16,9,18,1,6,5,3,4,2/CRV:3.3,4.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:45ClSO1O1NNCCC3CCC3CCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s10;s9s11;s7;s5s6;s12;s3s5;s6;s2s4s6;s2s17;s1s16;s17;s19;s21;s22s23;s7;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000157163 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H21ClN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.7227999999997 0 1 AuxInfo=1/0/N:13,15,23,24,10,8,11,21,22,20,14,7,12,17,19,16,9,18,1,6,5,3,4,2/CRV:3.3,4.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:45ClSO1O1NNCCC3CCC3CCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s10;s9s11;s7;s5s6;s12;s3s5;s6;s2s4s6;s2s17;s1s16;s17;s19;s21;s22s23;s7;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6198.inp" -scrdir="/scratch/" chk=000157163-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000157163 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 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000265 0.000077 0.084673 0.025694 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.273347e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2480.1770838629 298 684 298 96 96 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 45 45 45 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 0 343.7227999999997 AuxInfo=1/0/N:13,15,23,24,10,8,11,21,22,20,14,7,12,17,19,16,9,18,1,6,5,3,4,2/CRV:3.3,4.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:45ClSO1O1NNCCC3CCC3CCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s10;s9s11;s7;s5s6;s12;s3s5;s6;s2s4s6;s2s17;s1s16;s17;s19;s21;s22s23;s7;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.374512 0.000000 3.393682 5.896724 0.000000 6.252703 2.789972 3.410758 0.000000 3.743600 4.875238 2.346994 3.345570 0.000000 6.199896 2.686955 3.869751 2.370224 2.487702 0.000000 3.704837 6.802991 4.330397 5.820568 2.532938 4.400247 0.000000 4.448527 7.684363 5.725762 6.998465 3.866128 5.544675 1.551914 0.000000 3.922121 5.408186 3.678839 4.459470 1.464661 3.189160 1.536184 2.541374 0.000000 5.725530 7.153770 6.501966 7.029619 4.325168 5.380536 2.552329 1.542056 2.874694 0.000000 5.670834 6.099294 6.068368 6.061439 3.872823 4.700505 3.027268 2.517490 2.521609 1.541522 0.000000 4.829099 5.045915 4.641890 4.604418 2.461884 3.418786 2.569902 2.884477 1.369592 2.568087 1.524208 0.000000 4.736480 7.037013 4.813953 6.259447 3.169159 4.485173 1.553605 2.566920 2.589901 3.286160 4.053544 3.652915 0.000000 5.020684 4.107862 2.760992 2.871848 1.480730 1.478052 3.479400 4.865537 2.547392 5.105076 4.706419 3.351963 3.502852 0.000000 5.537969 4.083277 4.792079 3.823281 2.969108 3.218047 3.981118 4.370071 2.550284 3.928010 2.557460 1.514740 4.997582 3.627560 0.000000 2.823977 5.675000 1.263912 3.514727 1.409919 3.531930 3.282539 4.579832 2.530746 5.321356 4.856404 3.471523 4.054178 2.454385 3.778091 0.000000 7.225530 2.692645 5.206302 3.590478 3.498584 1.417680 4.766789 5.675400 3.708537 5.179776 4.591854 3.670312 4.642067 2.566264 3.574585 4.745281 0.000000 6.646800 1.885554 4.015330 1.245307 3.224520 1.405821 5.469063 6.575103 4.095331 6.398353 5.465647 4.114967 5.762695 2.479157 3.398959 3.872666 2.402784 0.000000 8.362442 1.815431 6.209410 3.838796 4.657158 2.371790 6.041208 6.813292 4.858680 6.119730 5.318249 4.516243 6.022880 3.783991 4.004932 5.800074 1.423087 2.609479 0.000000 1.893215 6.648845 2.429140 4.549851 2.497145 4.750731 3.492742 4.399634 2.929362 5.269252 4.753862 3.599206 4.671865 3.840171 3.924179 1.526057 5.860198 4.980794 6.833633 0.000000 7.455320 4.039902 5.855735 4.876479 3.930387 2.533183 4.437576 5.200835 3.782909 4.625306 4.432625 3.857068 3.982152 3.113350 4.235993 5.295343 1.412454 3.753221 2.452541 6.360632 0.000000 9.538568 2.885314 7.555593 5.227145 5.859557 3.691894 6.880805 7.458053 5.836331 6.542788 5.843637 5.363651 6.742706 5.015173 4.944092 7.086667 2.466527 4.008599 1.405956 8.067943 2.855518 0.000000 8.751250 4.607127 7.262898 6.022815 5.291555 3.782273 5.517404 6.012356 4.966653 5.160835 5.040077 4.811106 4.993248 4.518884 5.123372 6.674275 2.433043 4.820601 2.801949 7.667476 1.412175 2.453373 0.000000 9.706954 4.161997 8.009023 6.173863 6.118019 4.235400 6.648069 7.095747 5.874829 6.105314 5.711945 5.484838 6.296430 5.305267 5.434223 7.458216 2.826123 4.928606 2.426612 8.431597 2.462047 1.414402 1.415859 0.000000 2.702730 7.389682 3.893031 6.002475 2.680627 4.931953 1.110133 2.165317 2.133602 3.471258 3.867557 3.276468 2.146742 3.796437 4.539251 2.926956 5.536724 5.871326 6.823744 2.922153 5.346188 7.776602 6.512088 7.633830 0.000000 4.909414 8.607974 6.414620 7.926501 4.697683 6.365992 2.183683 1.106332 3.486072 2.196411 3.490117 3.955311 2.657135 5.588920 5.455699 5.357075 6.427738 7.485161 7.621030 5.204433 5.771904 8.188113 6.494202 7.676229 2.599830 0.000000 4.006725 8.091049 5.798294 7.209048 4.162092 6.068760 2.186485 1.108499 2.908113 2.171331 2.719178 3.092599 3.487569 5.380934 4.422997 4.607324 6.350639 6.933442 7.417398 4.058993 6.057229 8.135449 6.911499 7.901639 2.374300 1.779709 0.000000 6.326757 6.908958 6.687631 7.033281 4.434954 5.104339 2.772903 2.183140 3.110786 1.107695 2.180628 2.951511 2.968844 4.905762 4.265280 5.602794 4.681386 6.258851 5.652648 5.831778 3.881329 5.944806 4.280641 5.328353 3.829953 2.567665 3.091376 0.000000 6.451355 8.053711 7.534135 8.052999 5.399706 6.433314 3.517178 2.193816 3.938697 1.105883 2.183775 3.503949 4.201957 6.208916 4.734211 6.330979 6.147655 7.414214 6.988415 6.125403 5.533853 7.274744 5.881233 6.757189 4.324352 2.507955 2.548050 1.778166 0.000000 6.712548 5.767546 6.770429 6.233563 4.513763 4.772508 3.940474 3.480972 3.297749 2.193124 1.109201 2.149336 4.731884 5.091220 2.702517 5.616329 4.383473 5.482910 4.869162 5.653348 4.207971 5.177760 4.548199 5.022582 4.866485 4.350504 3.784419 2.448127 2.605031 0.000000 5.647503 6.735445 6.455291 6.547129 4.462021 5.509201 3.633946 2.902870 3.173200 2.185633 1.111455 2.150582 4.872825 5.485881 2.853881 5.206361 5.532955 6.098978 6.161675 4.779240 5.501064 6.711880 6.102872 6.679626 4.259374 3.859306 2.668475 3.085349 2.435145 1.767467 0.000000 4.952192 8.139003 5.523347 7.293136 4.131847 5.573574 2.189752 2.792683 3.531040 3.728541 4.765545 4.568898 1.105359 4.525480 5.981058 4.820805 5.712327 6.845469 7.091492 5.278610 4.953741 7.749188 5.846969 7.198748 2.466301 2.435007 3.665075 3.457490 4.449924 5.493954 5.485935 0.000000 4.699248 6.738894 4.174891 5.754582 2.888801 4.082543 2.216622 3.537232 2.857502 4.257854 4.791874 4.078250 1.104782 2.915089 5.226878 3.667181 4.421028 5.335795 5.843109 4.575552 3.912546 6.679985 5.067180 6.344392 2.499941 3.700205 4.343050 3.914461 5.235910 5.428626 5.625496 1.775691 0.000000 5.725587 6.749157 5.537530 6.426510 3.633154 4.372417 2.213807 2.849269 2.910983 3.033877 3.854715 3.661663 1.105708 3.708413 4.966953 4.756384 4.186844 5.730306 5.505696 5.444897 3.266391 6.034974 4.080421 5.425852 3.088534 2.947668 3.908758 2.370405 3.913264 4.304411 4.817417 1.785663 1.797322 0.000000 5.056754 4.396388 2.174279 2.604776 2.072765 2.110062 4.261050 5.728118 3.420152 6.118968 5.704920 4.283894 4.256070 1.104230 4.399523 2.410391 3.360361 2.617414 4.412472 3.924572 4.036971 5.709892 5.415885 6.122773 4.337759 6.413481 6.157700 5.965172 7.222736 6.131199 6.403398 5.176740 3.479549 4.605694 0.000000 5.393382 4.732921 3.475596 3.888577 2.137859 2.089999 3.309423 4.700830 2.800493 4.952434 4.863899 3.730805 2.858315 1.100366 4.310102 3.182793 2.651000 3.338546 4.022858 4.521380 2.694603 5.061493 4.071903 5.072688 3.736380 5.251096 5.401433 4.561114 6.043257 5.230497 5.764415 3.838847 2.157263 2.956290 1.800440 0.000000 6.554833 3.383653 5.478497 3.898083 3.591264 3.036624 4.617555 4.983752 3.221276 4.268357 2.924708 2.175465 5.391369 3.849322 1.107492 4.577318 3.019555 3.188986 3.152989 4.939066 3.741847 3.954690 4.425789 4.522269 5.324691 6.018527 5.200676 4.381063 5.034720 2.644245 3.396900 6.420578 5.598495 5.147180 4.674137 4.440839 0.000000 5.815385 4.830125 5.503510 4.598019 3.864715 4.299358 4.607252 4.711218 3.320952 4.214995 2.714932 2.156939 5.794311 4.682596 1.107731 4.453590 4.620735 4.318002 4.893871 4.242936 5.246810 5.717325 6.014525 6.228513 5.086579 5.810054 4.539018 4.751510 4.824752 2.832890 2.575709 6.698933 6.128850 5.794999 5.396039 5.380477 1.771512 0.000000 5.194902 3.740555 3.980267 2.873322 2.576556 2.851161 4.242318 4.927167 2.726636 4.756338 3.513557 2.193732 5.221215 3.190986 1.101435 3.123490 3.607299 2.726872 4.049784 3.406620 4.513787 5.203772 5.564321 5.861466 4.602117 5.998783 4.940678 5.066570 5.641473 3.773230 3.779404 6.228627 5.236763 5.341160 3.737235 4.084369 1.788633 1.791183 0.000000 2.433553 6.549037 3.338222 4.821340 2.627708 4.782944 3.184204 3.776497 2.528800 4.492289 3.857668 2.868647 4.581500 4.079090 3.250302 2.213567 5.712286 5.068741 6.624254 1.097021 6.149503 7.763009 7.357600 8.083567 2.836398 4.690951 3.315368 5.179409 5.272948 4.777862 3.750344 5.215956 4.724435 5.230154 4.423649 4.728087 4.331221 3.403386 2.985675 0.000000 2.418682 6.873870 2.616582 4.558940 3.304745 5.276496 4.586583 5.448407 3.907115 6.255546 5.593282 4.409174 5.741822 4.491327 4.415781 2.144867 6.486850 5.226368 7.326467 1.098200 7.153420 8.615626 8.466061 9.121820 4.004840 6.266746 5.021813 6.848108 7.079383 6.430757 5.510270 6.353348 5.570278 6.502165 4.382251 5.300359 5.421040 4.603199 3.726592 1.822808 0.000000 6.815256 4.876939 5.480808 5.185401 3.551246 2.837300 3.664156 4.514331 3.330150 4.175030 4.284441 3.724717 2.973414 2.860400 4.448829 4.897211 2.186961 4.213618 3.451382 5.953837 1.092801 3.948205 2.175020 3.448474 4.551796 4.965235 5.447331 3.396042 5.126908 4.296829 5.371624 3.905181 2.905229 2.258813 3.808228 2.149796 4.206958 5.466105 4.710134 5.797220 6.840781 0.000000 10.432085 3.090983 8.372170 5.740621 6.772300 4.548745 7.890089 8.419830 6.777622 7.439392 6.635189 6.196803 7.818397 5.947245 5.588859 7.937247 3.458411 4.595063 2.176992 8.877423 3.949806 1.094297 3.449033 2.186026 8.774979 9.181422 9.044556 6.888129 8.112023 5.884228 7.418509 8.830605 7.756675 7.114457 6.567741 6.079100 4.535755 6.242120 5.825684 8.552838 9.345125 5.042500 0.000000 9.139411 5.701142 7.913224 6.998998 5.897245 4.689001 5.691453 6.037510 5.421403 5.168353 5.345729 5.340785 4.981214 5.206343 5.876662 7.288932 3.423510 5.826276 3.897046 8.236817 2.168278 3.443203 1.095104 2.177961 6.716356 6.346666 7.018543 4.158859 5.772834 4.878065 6.424061 5.675669 5.165334 3.951420 6.122954 4.586446 5.257722 6.726819 6.399343 7.903613 9.112630 2.492180 4.352149 0.000000 10.712132 5.055863 9.097715 7.225747 7.173612 5.329427 7.533537 7.849239 6.842590 6.750424 6.432090 6.387546 7.132777 6.385268 6.350549 8.527883 3.920708 5.981767 3.420212 9.465998 3.450593 2.175416 2.181379 1.094612 8.556222 8.364223 8.674078 5.928024 7.276638 5.642633 7.370455 7.966101 7.245412 6.186899 7.205056 6.102035 5.399695 7.061873 6.851217 9.071799 10.170087 4.347245 2.515388 2.508903 0.000000 C18H21ClN2O2S 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 0 343.7227999999997 AuxInfo=1/0/N:13,15,23,24,10,8,11,21,22,20,14,7,12,17,19,16,9,18,1,6,5,3,4,2/CRV:3.3,4.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:45ClSO1O1NNCCC3CCC3CCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s8;s10;s9s11;s7;s5s6;s12;s3s5;s6;s2s4s6;s2s17;s1s16;s17;s19;s21;s22s23;s7;s8;s8;s10;s10;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3159948 0.1603832 0.1266172 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= 18915 NPrTT= 94093 LenC2= 16708 LenP2D= 52074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.72D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 278 278 279 280 281 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1814.63489043672 -1813.57873762327 1.056152813449 -1814.58896283622 -1.010225212945 -1815.12871712631 -0.539754290097 -1815.12680567205 0.001911454267 -1815.15824748770 -0.031441815657 -1815.18807979085 -0.029832303147 -1815.18905482692 -0.000975036073 -1815.18912825845 -0.000073431524 -1815.18914931119 -0.000021052743 -1815.18943600590 -0.000286694712 -1815.18943583537 0.000000170530 -1815.18943649799 -0.000000662621 -1815.18943698916 -0.000000491170 -1815.18943712439 -0.000000135224 -1815.18943714048 -0.000000016097 -1815.18943714083 -0.000000000347 -1815.18943714098 -0.000000000153 -1815.18943714086 0.000000000118 -1815.18943714 19 1.808069817205e+03 -9.226814421630e+03 3.123378083422e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1006073092. IVT= 289716 IEndB= 289716 NGot= 2818572288 MDV= 1825864497 LenX= 1825864497 LenY= 1825775252 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= 44551 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 2818571536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1005796684. 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= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 4.53D+02 8.19D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.86D+02 2.58D+00. 135 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 1.06D+00 1.56D-01. 135 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 7.90D-04 3.54D-03. 90 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 1.64D-07 2.78D-05. 12 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 1.79D-11 2.54D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 3.82D-15 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 645 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.799 -24.843 247.784 -24.295 -15.047 177.184 480.959 -82.514 507.201 -83.182 -37.593 339.316 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4942.100S 2017-08-31T05:51:47.000+02:00 -100.69808 -88.12268 -18.77156 -18.74784 -14.07776 -14.05158 -10.03906 -10.01645 -9.98951 -9.97853 -9.96678 -9.95982 -9.94851 -9.93231 -9.93218 -9.92955 -9.92751 -9.92519 -9.91944 -9.91150 -9.90442 -9.90241 -9.90006 -9.89950 -9.17652 -7.72408 -7.00276 -6.98856 -6.98816 -5.74609 -5.74233 -5.73443 -0.98948 -0.96397 -0.91693 -0.86995 -0.80215 -0.77654 -0.77416 -0.75361 -0.71963 -0.70809 -0.69211 -0.67919 -0.67257 -0.64410 -0.62763 -0.62338 -0.58769 -0.57187 -0.56515 -0.54265 -0.53901 -0.51999 -0.49935 -0.47940 -0.46513 -0.45784 -0.44139 -0.43380 -0.42917 -0.42420 -0.42243 -0.41434 -0.41049 -0.39985 -0.39486 -0.39143 -0.38566 -0.38227 -0.37363 -0.36939 -0.36541 -0.36254 -0.35960 -0.35287 -0.35105 -0.34521 -0.33499 -0.33369 -0.32729 -0.32325 -0.31884 -0.29614 -0.29211 -0.28991 -0.28585 -0.28114 -0.26473 -0.26101 -0.24341 -0.23623 -0.23053 -0.22314 -0.21344 -0.20478 -0.08039 -0.06391 -0.05491 -0.03917 -0.03280 -0.02878 0.00344 0.02022 0.05133 0.06808 0.07016 0.07459 0.08344 0.08641 0.09670 0.09996 0.10320 0.11020 0.11361 0.11723 0.12183 0.12568 0.13076 0.13222 0.13541 0.13817 0.14354 0.14589 0.15550 0.15822 0.16000 0.16365 0.16700 0.17489 0.18092 0.19103 0.19279 0.19630 0.20480 0.20589 0.21613 0.21813 0.22610 0.22990 0.23168 0.23472 0.24842 0.25080 0.25627 0.25927 0.26694 0.27816 0.28253 0.28627 0.29533 0.30140 0.30824 0.31223 0.31654 0.32517 0.33097 0.33183 0.33811 0.34256 0.34808 0.34984 0.35614 0.35847 0.36655 0.37553 0.37905 0.38159 0.39050 0.39316 0.40367 0.40612 0.40895 0.41664 0.42350 0.42611 0.43021 0.43590 0.44543 0.44917 0.46992 0.47795 0.48366 0.48591 0.49753 0.49883 0.50171 0.50830 0.51192 0.52571 0.53840 0.55028 0.56092 0.56748 0.57891 0.58109 0.59131 0.60084 0.60209 0.61046 0.62184 0.63835 0.65450 0.66361 0.66471 0.67280 0.69418 0.69920 0.71227 0.72019 0.73421 0.73675 0.75039 0.76107 0.78928 0.79926 0.82203 0.85367 0.86201 0.86427 0.87497 0.88485 0.89157 0.90745 0.91990 0.93493 0.94375 0.94515 0.96171 0.96824 0.97474 0.99330 1.01007 1.01636 1.02340 1.03921 1.05495 1.07013 1.08351 1.08943 1.12139 1.12544 1.12905 1.14893 1.16408 1.16706 1.17891 1.18739 1.20254 1.21585 1.22049 1.22917 1.24842 1.25424 1.28792 1.30386 1.33007 1.34656 1.38306 1.43980 1.44990 1.48129 1.54927 1.57092 1.70000 1.72719 5.09276 5.11433 5.21164 5.89657 5.91301 5.93301 7.49418 8.67812 22.26753 22.37848 22.41887 22.43745 22.51760 22.55566 22.56528 22.57279 22.57976 22.58574 22.63589 22.63672 22.65092 22.67020 22.67608 22.69574 22.76099 22.76818 31.51618 31.54046 41.53813 41.55621 191.76524 217.54991 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 45 Cl S O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.043736 0.230302 -0.235228 -0.157873 -0.252092 -0.169312 -0.130009 -0.425057 0.191140 -0.433258 -0.490681 0.277510 -0.751009 -0.461961 -0.816862 0.301412 0.664733 -0.134280 -0.434376 -0.720053 -0.311026 -0.253389 -0.235298 -0.250628 0.249918 0.203674 0.214485 0.207992 0.212712 0.227519 0.221470 0.232865 0.222157 0.211136 0.311580 0.241414 0.247008 0.225008 0.254579 0.294862 0.304269 0.241728 0.249113 0.231933 0.235610 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl S O O N N C C C C C C C C C C C C C C C C C C -0.043736 0.230302 -0.235228 -0.157873 -0.252092 -0.169312 0.119909 -0.006898 0.191140 -0.012554 -0.041692 0.277510 -0.084852 0.091033 -0.090267 0.301412 0.664733 -0.134280 -0.434376 -0.120923 -0.069298 -0.004276 -0.003366 -0.015018 0.00000 -9.40480204e-01 2.88720914e+00 5.40018638e-01 2.69798922e+02 -2.48426478e+01 2.47783653e+02 -2.42945299e+01 -1.50467743e+01 1.77183793e+02 -1.4438 -0.0007 -0.0007 -0.0002 3.3613 9.7907 26.3736 32.6156 34.1697 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3191 32.5851 34.1008 44.1454 61.0695 69.7182 76.1073 97.7435 122.0240 131.3513 141.5571 151.2738 164.3409 209.3544 224.3298 233.4935 240.3833 259.1732 282.2047 294.9749 308.9273 331.5760 346.2669 372.9282 387.0537 392.6810 409.4378 429.5981 441.2969 457.2269 472.2598 490.9801 515.2644 518.1945 541.1520 548.9392 586.9285 608.0202 641.5392 667.6689 677.5016 687.2792 695.2931 720.8280 745.2632 752.4878 801.2830 825.9837 831.5327 846.4743 862.4434 882.4477 904.4088 922.2461 929.9870 962.6600 968.5472 975.2036 976.7054 990.2557 1006.0815 1027.6320 1029.6311 1034.1754 1057.1660 1081.6553 1100.9811 1110.2927 1119.1907 1133.0470 1143.1940 1170.3061 1178.2934 1180.6475 1187.5761 1195.1027 1229.0715 1253.7480 1262.1719 1275.9187 1287.5681 1307.6791 1313.5124 1324.0461 1339.6616 1346.5095 1352.9846 1357.8827 1379.3764 1386.1694 1395.2361 1396.0939 1426.5432 1444.0325 1447.5902 1464.0021 1466.4684 1469.6595 1472.0165 1478.2467 1479.0044 1481.8676 1490.6878 1587.1948 1595.3669 1602.4543 1671.8660 1672.2597 2950.1833 2965.0964 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