Gaussian 09 GINC-KIMIK2022 CBGUSER 000262775 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 324.31049999999976 0 1 AuxInfo=1/0/N:25,24,21,22,23,15,18,16,19,17,20,8,11,9,12,10,13,14,7,4,5,6,3,2,1/E:(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3/rA:49SOCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s4;s5;s6;s4;s5;s6;s2s7;s8;s9;s10;s11;s12;s13;s15s18;s16s19;s17s20;s2;s24;s7;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32047.inp" -scrdir="/scratch/" chk=000262775.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 000262775 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R48 R49 R50 R51 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24 25 25 25 3 7 14 24 4 5 6 8 11 9 12 10 13 14 26 27 15 28 16 29 17 30 18 31 19 32 20 33 34 35 21 36 22 37 23 38 21 39 22 40 23 41 42 43 44 25 45 46 47 48 49 1.8562 1.8247 1.4483 1.4524 1.52 1.5143 1.5143 1.4069 1.404 1.4038 1.4064 1.4033 1.408 1.5208 1.1063 1.1033 1.3974 1.0934 1.398 1.0912 1.3988 1.0906 1.3976 1.0908 1.3963 1.0927 1.3954 1.0887 1.1048 1.1044 1.398 1.0888 1.397 1.0888 1.3961 1.0889 1.3974 1.0886 1.3987 1.0887 1.3989 1.0886 1.0876 1.0878 1.0874 1.5185 1.1041 1.1032 1.0983 1.0999 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 3 14 1 1 1 4 4 5 3 3 8 3 3 9 3 3 10 1 1 1 14 14 26 4 4 15 5 5 16 6 6 17 4 4 18 5 5 19 6 6 20 2 2 2 7 7 34 8 8 21 9 9 22 10 10 23 11 11 21 12 12 22 13 13 23 15 15 18 16 16 19 17 17 20 2 2 2 25 25 45 24 24 24 47 47 48 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 24 24 24 24 24 24 25 25 25 25 25 25 7 24 4 5 6 5 6 6 8 11 11 9 12 12 10 13 13 14 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 19 32 32 20 33 33 7 34 35 34 35 35 21 36 36 22 37 37 23 38 38 21 39 39 22 40 40 23 41 41 18 42 42 19 43 43 20 44 44 25 45 46 45 46 46 47 48 49 48 49 49 106.3489 114.109 100.64 109.5504 106.9027 111.4632 113.6264 113.6799 120.3223 120.7555 118.9221 121.0911 120.0359 118.8295 121.6274 119.9594 118.4131 102.752 109.247 112.5712 111.6662 112.1101 108.4339 120.317 120.9856 118.6914 120.531 120.3222 119.1449 120.6884 120.7142 118.5968 120.5108 120.4007 119.0885 120.4633 120.1939 119.3371 120.7903 120.2551 118.9482 102.8076 108.074 110.7955 112.6673 112.5256 109.7113 120.4002 119.6391 119.9606 120.2676 119.6847 120.047 120.4112 119.5634 120.0254 120.2845 119.6871 120.0285 120.3159 119.7581 119.9248 120.2881 119.8037 119.9082 119.5478 120.2107 120.2412 119.5558 120.2494 120.1929 119.3822 120.3673 120.2502 103.6606 108.9842 108.8199 112.3922 112.575 110.121 111.0733 110.6522 111.7083 106.289 108.5293 108.3937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 3 3 3 24 24 24 14 14 14 1 1 5 5 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 11 11 3 3 8 8 3 3 12 12 3 3 9 9 3 3 13 13 3 3 10 10 1 1 1 26 26 26 27 27 27 4 4 28 28 5 5 29 29 6 6 30 30 4 4 31 31 5 5 32 32 6 6 33 33 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 2 2 2 45 45 45 46 46 46 1 1 1 1 1 1 2 2 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 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 24 24 24 24 24 24 24 24 24 3 3 3 7 7 7 14 14 14 24 24 24 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 4 5 6 14 26 27 7 34 35 25 45 46 8 11 8 11 8 11 9 12 9 12 9 12 10 13 10 13 10 13 15 28 15 28 18 31 18 31 16 29 16 29 19 32 19 32 17 30 17 30 20 33 20 33 2 34 35 2 34 35 2 34 35 21 36 21 36 22 37 22 37 23 38 23 38 21 39 21 39 22 40 22 40 23 41 23 41 18 42 18 42 19 43 19 43 20 44 20 44 15 42 15 42 16 43 16 43 17 44 17 44 47 48 49 47 48 49 47 48 49 -166.0746 -48.5716 75.0254 151.7658 -89.5511 30.9694 -157.9236 82.7414 -37.487 179.5139 59.6332 -60.4718 -44.1404 135.9419 -160.2267 19.8555 69.7557 -110.162 142.41 -40.0169 -107.0935 70.4796 22.8961 -159.5308 109.9018 -70.2091 -0.1918 179.6973 -129.0898 50.7993 178.5202 -2.3846 -1.5606 177.5346 -178.8922 1.1335 1.189 -178.7854 179.7016 0.2157 2.0998 -177.3861 -179.7014 -0.5719 -2.0737 177.0558 -178.3671 1.934 1.7422 -177.9567 178.3027 -2.6275 -1.8047 177.2651 41.4857 157.5727 -77.7529 -75.4878 40.5993 165.2737 162.598 -81.315 43.3594 0.8382 -179.2727 -178.2776 1.6115 -0.7417 179.553 178.7503 -0.955 -0.5493 179.4926 179.1558 -0.8022 -0.0887 179.8572 179.886 -0.1682 0.6897 -179.7069 -178.4472 1.1562 0.67 -179.4033 -178.4117 1.515 0.2795 -179.9194 -179.6092 0.1919 -0.6747 179.8243 179.0295 -0.4714 -0.6213 179.5981 179.3366 -0.444 -0.654 179.545 179.4004 -0.4007 0.6997 -179.799 -178.903 0.5982 0.5601 -179.659 -179.3665 0.4143 60.1008 -57.7043 -178.5689 177.631 59.8259 -61.0387 -57.3237 -175.1288 64.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 294 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 49 49 49 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= 20503 NPrTT= 102974 LenC2= 18135 LenP2D= 55792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.11D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00374 0.00455 0.00503 0.00600 0.00885 0.00999 0.01102 0.01562 0.01736 0.01767 0.02002 0.02010 0.02054 0.02066 0.02082 0.02084 0.02092 0.02099 0.02107 0.02112 0.02116 0.02117 0.02120 0.02121 0.02121 0.02123 0.02123 0.02124 0.02126 0.02128 0.02132 0.02137 0.02173 0.02281 0.02848 0.05209 0.05363 0.05394 0.05611 0.05710 0.05800 0.05844 0.06089 0.07481 0.09599 0.10236 0.11072 0.11093 0.11830 0.13520 0.13609 0.13685 0.15487 0.15824 0.15984 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16005 0.16010 0.16025 0.16071 0.16089 0.16126 0.16978 0.20780 0.21409 0.21654 0.21994 0.22000 0.22001 0.22019 0.22031 0.22078 0.22214 0.23554 0.23886 0.24012 0.24229 0.24765 0.26256 0.28129 0.30381 0.30906 0.31194 0.32404 0.32854 0.33060 0.33122 0.33226 0.33273 0.33322 0.33572 0.33692 0.33886 0.34187 0.34371 0.34474 0.34532 0.34775 0.34921 0.34945 0.34953 0.34961 0.34970 0.34976 0.35037 0.35078 0.35101 0.35162 0.35448 0.35508 0.36977 0.38143 0.39747 0.41151 0.41488 0.41670 0.41916 0.42196 0.42888 0.43561 0.45082 0.45353 0.45359 0.45578 0.45831 0.45917 0.46011 0.46059 0.46128 0.46244 0.47428 0.49330 RFO step: Lambda=-9.87942395D-09. 1 2 0.00049297 0.00000010 0.00000007 0.00000004 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 R48 R49 R50 R51 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 A86 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 3.74954 3.57949 2.76712 2.77835 2.92677 2.91458 2.91781 2.68776 2.68097 2.68273 2.68518 2.68134 2.69118 2.88370 2.08135 2.08536 2.66677 2.07021 2.67282 2.06835 2.67184 2.06593 2.67137 2.06736 2.66602 2.07121 2.66278 2.06764 2.10740 2.10307 2.67203 2.07089 2.66867 2.07113 2.66708 2.07121 2.66894 2.07113 2.67422 2.07131 2.67341 2.07126 2.07083 2.07083 2.07058 2.88768 2.10371 2.10495 2.08543 2.08521 2.08884 1.80484 1.96596 1.79523 1.91538 1.87341 1.92591 1.96534 1.97840 2.11219 2.10928 2.06074 2.11709 2.10160 2.05973 2.13197 2.09883 2.05237 1.90648 1.90244 1.88627 1.93394 1.90628 1.92769 2.11257 2.08540 2.08520 2.11186 2.08898 2.08233 2.11460 2.09108 2.07747 2.11066 2.09157 2.08094 2.11364 2.06917 2.10037 2.11827 2.08970 2.07509 1.88406 1.92105 1.92893 1.91133 1.92793 1.89069 2.10009 2.08591 2.09718 2.10085 2.08585 2.09647 2.10384 2.08387 2.09547 2.10224 2.08491 2.09603 2.10026 2.08790 2.09501 2.10048 2.08647 2.09623 2.07995 2.10173 2.10150 2.07982 2.10142 2.10194 2.07665 2.10370 2.10282 1.87503 1.91369 1.91619 1.93761 1.93827 1.88323 1.92784 1.92469 1.92927 1.88851 1.89592 1.89666 -2.94247 -0.89272 1.26434 2.62358 -1.54425 0.55138 -3.05750 1.14038 -0.94733 3.13287 1.02545 -1.04066 -0.71786 2.47191 -2.76013 0.42963 1.29319 -1.80023 2.56345 -0.68489 -1.75342 1.28143 0.46924 -2.77910 1.84502 -1.28933 -0.11833 3.03051 -2.32021 0.82862 -3.11187 0.03472 -0.01715 3.12944 3.10434 -0.04276 0.00954 -3.13757 3.05805 -0.07666 0.02072 -3.11399 -3.05778 0.08289 -0.01948 3.12118 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0.00007 -0.00004 0.00001 0.00000 0.00014 0.00016 0.00018 0.00002 0.00001 0.00003 0.00048 0.00063 0.00048 0.00064 0.00045 0.00061 -0.00021 -0.00039 -0.00018 -0.00035 -0.00021 -0.00038 -0.00025 -0.00010 -0.00027 -0.00012 -0.00025 -0.00010 0.00014 0.00008 -0.00002 -0.00007 -0.00014 -0.00014 0.00001 0.00001 -0.00012 -0.00009 0.00005 0.00008 0.00013 0.00014 -0.00003 -0.00002 0.00003 0.00002 -0.00012 -0.00013 -0.00005 -0.00008 0.00010 0.00007 -0.00008 -0.00009 -0.00009 -0.00014 -0.00015 -0.00014 -0.00011 -0.00012 -0.00011 0.00001 -0.00001 0.00006 0.00005 -0.00002 -0.00001 -0.00005 -0.00004 0.00005 0.00003 0.00007 0.00005 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00003 -0.00003 0.00002 0.00003 -0.00001 0.00005 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00004 -0.00001 -0.00005 0.00000 -0.00003 0.00001 0.00015 0.00015 0.00016 0.00016 0.00015 0.00017 0.00015 0.00015 0.00016 0.00014 -0.00007 0.00001 0.00001 -0.00004 0.00001 -0.00004 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00013 0.00002 0.00004 0.00000 -0.00007 0.00002 -0.00007 0.00008 0.00005 -0.00007 0.00001 0.00003 -0.00002 -0.00002 -0.00006 0.00005 0.00001 0.00009 0.00003 -0.00004 -0.00002 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00011 0.00015 0.00020 -0.00024 -0.00019 -0.00025 0.00018 0.00022 0.00024 0.00000 0.00001 0.00001 0.00041 0.00052 0.00038 0.00049 0.00032 0.00043 -0.00042 -0.00050 -0.00037 -0.00044 -0.00039 -0.00046 -0.00008 0.00010 -0.00005 0.00013 -0.00008 0.00010 0.00007 0.00004 -0.00004 -0.00007 -0.00008 -0.00010 0.00003 0.00001 -0.00003 -0.00001 0.00004 0.00006 0.00005 0.00007 -0.00002 0.00000 0.00007 0.00006 -0.00011 -0.00012 -0.00007 -0.00005 0.00010 0.00012 0.00012 0.00009 0.00009 0.00004 0.00002 0.00001 0.00012 0.00009 0.00008 0.00003 0.00002 0.00006 0.00004 -0.00004 -0.00002 -0.00005 -0.00004 0.00004 0.00001 0.00005 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00003 -0.00003 -0.00005 -0.00005 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00007 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00004 0.00002 0.00023 0.00025 0.00026 0.00022 0.00024 0.00025 0.00023 0.00025 0.00026 3.74968 3.57942 2.76713 2.77836 2.92674 2.91459 2.91777 2.68773 2.68099 2.68273 2.68519 2.68135 2.69117 2.88370 2.08136 2.08537 2.66679 2.07021 2.67283 2.06835 2.67183 2.06594 2.67135 2.06736 2.66602 2.07120 2.66278 2.06764 2.10739 2.10306 2.67202 2.07089 2.66866 2.07113 2.66708 2.07121 2.66895 2.07112 2.67422 2.07131 2.67341 2.07126 2.07083 2.07083 2.07058 2.88768 2.10370 2.10495 2.08543 2.08521 2.08883 1.80471 1.96598 1.79527 1.91538 1.87333 1.92593 1.96527 1.97847 2.11225 2.10921 2.06075 2.11712 2.10158 2.05972 2.13191 2.09887 2.05238 1.90657 1.90247 1.88623 1.93392 1.90627 1.92765 2.11256 2.08541 2.08520 2.11187 2.08897 2.08233 2.11460 2.09108 2.07748 2.11066 2.09156 2.08095 2.11365 2.06918 2.10036 2.11826 2.08972 2.07508 1.88408 1.92103 1.92893 1.91130 1.92796 1.89068 2.10009 2.08591 2.09718 2.10085 2.08585 2.09647 2.10383 2.08387 2.09548 2.10223 2.08491 2.09603 2.10027 2.08790 2.09501 2.10048 2.08647 2.09623 2.07995 2.10172 2.10151 2.07981 2.10142 2.10194 2.07665 2.10370 2.10281 1.87502 1.91368 1.91619 1.93761 1.93828 1.88323 1.92786 1.92466 1.92929 1.88850 1.89593 1.89666 -2.94236 -0.89257 1.26455 2.62334 -1.54445 0.55113 -3.05732 1.14060 -0.94709 3.13287 1.02546 -1.04065 -0.71745 2.47243 -2.75975 0.43012 1.29351 -1.79980 2.56303 -0.68538 -1.75379 1.28099 0.46885 -2.77956 1.84493 -1.28923 -0.11838 3.03064 -2.32029 0.82873 -3.11180 0.03476 -0.01719 3.12938 3.10426 -0.04286 0.00956 -3.13756 3.05802 -0.07668 0.02076 -3.11393 -3.05773 0.08296 -0.01951 3.12118 -3.11835 0.03149 0.01600 -3.11734 3.11512 -0.04325 -0.01938 3.10544 1.09825 -3.09352 -1.01258 -0.99793 1.09349 -3.10876 -3.12524 -1.03383 1.04711 0.01370 -3.13096 -3.13286 0.00566 -0.00792 3.13975 3.12680 -0.00871 -0.00198 -3.14039 3.13143 -0.00698 0.00160 3.13934 -3.13450 0.00324 0.00536 -3.14037 -3.13531 0.00214 0.00870 -3.13761 -3.11626 0.02061 -0.00215 3.14092 -3.14065 0.00242 -0.00674 3.13957 3.12874 -0.00814 -0.00920 3.13909 3.12919 -0.00570 -0.00541 3.13470 3.14005 -0.00302 0.00800 -3.13830 -3.12944 0.00744 0.00588 3.14078 -3.13097 0.00393 1.04851 -1.03811 -3.13581 3.14075 1.05413 -1.04357 -1.04718 -3.13380 1.05168 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000004 0.002029 0.000493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.112211e-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 R48 R49 R50 R51 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24 25 25 25 3 7 14 24 4 5 6 8 11 9 12 10 13 14 26 27 15 28 16 29 17 30 18 31 19 32 20 33 34 35 21 36 22 37 23 38 21 39 22 40 23 41 42 43 44 25 45 46 47 48 49 1.9842 1.8942 1.4643 1.4702 1.5488 1.5423 1.544 1.4223 1.4187 1.4196 1.4209 1.4189 1.4241 1.526 1.1014 1.1035 1.4112 1.0955 1.4144 1.0945 1.4139 1.0932 1.4136 1.094 1.4108 1.096 1.4091 1.0941 1.1152 1.1129 1.414 1.0959 1.4122 1.096 1.4114 1.096 1.4123 1.096 1.4151 1.0961 1.4147 1.0961 1.0958 1.0958 1.0957 1.5281 1.1132 1.1139 1.1036 1.1034 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 3 14 1 1 1 4 4 5 3 3 8 3 3 9 3 3 10 1 1 1 14 14 26 4 4 15 5 5 16 6 6 17 4 4 18 5 5 19 6 6 20 2 2 2 7 7 34 8 8 21 9 9 22 10 10 23 11 11 21 12 12 22 13 13 23 15 15 18 16 16 19 17 17 20 2 2 2 25 25 45 24 24 24 47 47 48 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 24 24 24 24 24 24 25 25 25 25 25 25 7 24 4 5 6 5 6 6 8 11 11 9 12 12 10 13 13 14 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 19 32 32 20 33 33 7 34 35 34 35 35 21 36 36 22 37 37 23 38 38 21 39 39 22 40 40 23 41 41 18 42 42 19 43 43 20 44 44 25 45 46 45 46 46 47 48 49 48 49 49 103.4098 112.6415 102.8594 109.743 107.3382 110.3465 112.6056 113.3537 121.0199 120.853 118.0717 121.3005 120.413 118.0139 122.1528 120.2538 117.5921 109.2332 109.0017 108.0752 110.8065 109.222 110.4485 121.0414 119.4847 119.4733 121.0008 119.6895 119.3085 121.1576 119.8103 119.0305 120.9322 119.8382 119.2289 121.1028 118.5547 120.3424 121.368 119.7311 118.894 107.9486 110.068 110.5195 109.5113 110.462 108.3283 120.3263 119.5141 120.1594 120.3698 119.5105 120.1189 120.5409 119.397 120.0618 120.4493 119.4564 120.0938 120.3363 119.6281 120.0352 120.3485 119.546 120.105 119.1723 120.4203 120.4073 119.1648 120.4025 120.4322 118.9831 120.5333 120.4825 107.4315 109.6463 109.7895 111.0169 111.0545 107.901 110.4572 110.2768 110.5392 108.2038 108.6285 108.6708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 3 3 3 24 24 24 14 14 14 1 1 5 5 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 11 11 3 3 8 8 3 3 12 12 3 3 9 9 3 3 13 13 3 3 10 10 1 1 1 26 26 26 27 27 27 4 4 28 28 5 5 29 29 6 6 30 30 4 4 31 31 5 5 32 32 6 6 33 33 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 2 2 2 45 45 45 46 46 1 1 1 1 1 1 2 2 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 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 24 24 24 24 24 24 24 24 3 3 3 7 7 7 14 14 14 24 24 24 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 4 5 6 14 26 27 7 34 35 25 45 46 8 11 8 11 8 11 9 12 9 12 9 12 10 13 10 13 10 13 15 28 15 28 18 31 18 31 16 29 16 29 19 32 19 32 17 30 17 30 20 33 20 33 2 34 35 2 34 35 2 34 35 21 36 21 36 22 37 22 37 23 38 23 38 21 39 21 39 22 40 22 40 23 41 23 41 18 42 18 42 19 43 19 43 20 44 20 44 15 42 15 42 16 43 16 43 17 44 17 44 47 48 49 47 48 49 47 48 -168.5911 -51.1493 72.4415 150.3201 -88.4793 31.5916 -175.1818 65.3389 -54.2778 179.5001 58.7541 -59.6254 -41.1302 141.63 -158.144 24.6161 74.0945 -103.1454 146.8749 -39.241 -100.4636 73.4205 26.8853 -159.2307 105.7117 -73.8731 -6.7798 173.6353 -132.9385 47.4766 -178.297 1.9893 -0.9824 179.3039 177.8656 -2.4501 0.5463 -179.7694 175.2133 -4.3924 1.1872 -178.4185 -175.1976 4.749 -1.1163 178.8304 -178.6723 1.8008 0.9231 -178.6038 178.4872 -2.4748 -1.1162 177.9218 62.9182 -177.2508 -58.0217 -57.1796 62.6514 -178.1195 -179.0701 -59.239 59.9901 0.7833 -179.392 -179.503 0.3217 -0.4516 179.8956 179.1556 -0.4972 -0.1156 -179.9316 179.4149 -0.4012 0.0914 179.8712 -179.5948 0.185 0.3072 -179.9292 -179.6385 0.1251 0.4998 -179.7701 -178.546 1.184 -0.1228 179.9607 -179.9463 0.1372 -0.3862 179.8835 179.2644 -0.4659 -0.5294 179.8581 179.2854 -0.3271 -0.3096 179.6069 179.912 -0.1715 0.4576 -179.8122 -179.305 0.4252 0.3395 179.9522 -179.389 0.2237 60.062 -59.4939 -179.6838 179.9393 60.3834 -59.8065 -60.0121 -179.5679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 324.31049999999976 AuxInfo=1/0/N:25,24,21,22,23,15,18,16,19,17,20,8,11,9,12,10,13,14,7,4,5,6,3,2,1/E:(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3/rA:49SOCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s4;s5;s6;s4;s5;s6;s2s7;s8;s9;s10;s11;s12;s13;s15s18;s16s19;s17s20;s2;s24;s7;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.536581 0.000000 1.856223 4.368136 0.000000 2.607272 5.024189 1.520003 0.000000 2.760397 4.948528 1.514273 2.507554 0.000000 2.715366 5.017978 1.514309 2.539387 2.535364 0.000000 1.824658 2.320939 2.946474 4.171298 3.173342 3.427921 0.000000 2.871176 4.934021 2.539535 1.406939 3.799339 3.206779 4.661843 0.000000 4.002390 6.145713 2.541500 3.501444 1.403820 2.899042 4.107443 4.841694 0.000000 3.716252 5.984723 2.547800 2.866214 3.689315 1.403346 4.698749 3.152081 3.914884 0.000000 3.821996 6.165917 2.542520 1.404033 2.835296 3.553578 5.231466 2.421045 3.561560 3.770179 0.000000 3.056489 4.756189 2.530396 3.166981 1.406385 3.815489 3.305640 4.347384 2.419229 4.976487 3.274564 0.000000 3.282867 5.137360 2.530873 3.849021 3.042542 1.408044 3.218433 4.530135 3.064518 2.415036 4.808175 4.261560 0.000000 2.620528 1.448273 4.150363 5.105218 4.308751 4.845658 1.520779 5.404353 5.367621 6.045733 6.109859 3.992501 4.727839 0.000000 4.160082 5.989640 3.825392 2.432472 4.913040 4.499391 5.974937 1.397365 5.904316 4.210610 2.791613 5.308520 5.865364 6.572284 0.000000 5.090529 6.983965 3.826407 4.687105 2.432931 4.281201 4.921012 6.069362 1.398019 5.293049 4.490293 2.792680 4.261505 6.006532 7.044946 0.000000 4.834546 6.869103 3.832269 4.263465 4.851896 2.435110 5.546645 4.424519 4.826821 1.398807 5.113334 6.195018 2.787708 6.934686 5.391430 6.134181 0.000000 4.866681 7.041023 3.828568 2.432467 4.215939 4.751058 6.431131 2.794244 4.912490 4.687138 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1.413626 4.636977 6.074568 7.632399 2.437392 5.630903 5.922165 0.000000 4.529018 6.271470 3.875355 4.478330 2.465870 5.029332 4.470701 5.716595 2.816972 6.232413 4.333212 1.410797 5.269381 4.994345 6.610032 2.438177 7.382653 5.462405 0.000000 4.678681 6.362806 3.879679 5.040330 4.424603 2.470364 4.430461 5.636839 4.234943 2.815412 5.895941 5.697703 1.409080 5.884141 6.873609 5.371961 2.434807 7.085200 6.586925 0.000000 5.241797 8.084565 4.406906 2.858617 5.159638 5.175848 7.016971 2.450684 5.902142 4.878118 2.452881 5.515698 6.585543 7.879982 1.413976 6.843770 6.084847 1.412341 6.509883 7.522999 0.000000 5.438723 7.286104 4.399084 5.085775 2.859578 5.236279 5.230729 6.451281 2.452453 6.383469 4.769651 2.451468 5.291761 5.952542 7.342666 1.412199 7.378009 5.922582 1.415137 6.454749 7.124149 0.000000 5.323364 7.226579 4.408896 5.219997 5.217495 2.865194 5.472497 5.593374 5.042428 2.453363 6.034321 6.571607 2.449756 6.930366 6.660740 6.261903 1.411356 7.031060 7.547619 1.414708 7.318372 7.421828 0.000000 4.379029 1.470239 6.280930 7.051437 6.657851 6.924665 3.758630 6.979071 7.841698 7.903955 8.198798 6.247353 6.898406 2.441991 8.038673 8.540921 8.722181 9.123515 7.102216 7.816543 9.058435 8.215808 8.688368 0.000000 5.131224 2.417174 7.104009 7.722488 7.731414 7.620334 4.826145 7.381038 8.954347 8.398936 8.956685 7.448499 7.675499 3.755128 8.329552 9.784289 9.125850 9.758570 8.424740 8.459022 9.482822 9.551534 9.157610 1.528097 0.000000 2.481848 2.656211 3.473198 4.826913 3.921340 3.442251 1.101401 5.230771 4.702280 4.572152 6.018002 4.350002 2.953075 2.176178 6.625460 5.662043 5.168870 7.265562 5.371516 3.806998 7.534431 5.958114 4.856348 4.066581 4.929789 0.000000 2.470380 3.377452 2.940857 4.347290 2.673453 3.458557 1.103526 5.149113 3.467397 4.842635 5.236560 2.786892 3.125782 2.157599 6.496363 4.169146 5.705696 6.569254 3.621744 4.339592 7.118358 4.239986 5.509880 4.582957 5.789506 1.811108 0.000000 2.611331 5.171238 2.785098 2.181028 4.218985 3.256281 4.423222 1.095505 5.307617 3.197547 3.431618 4.794277 4.483084 5.301911 2.170922 6.590591 4.368421 3.910446 6.180976 5.379349 3.438733 6.970677 5.340578 6.298904 6.557837 4.673963 4.943620 0.000000 4.549353 7.057725 2.788629 3.662432 2.180046 2.593663 4.692213 4.950969 1.094526 3.419124 3.711112 3.431448 2.658058 6.073609 5.982872 2.171205 4.132010 5.003416 3.911332 3.529396 6.013034 3.437838 4.192037 8.388743 9.401572 4.897172 4.002990 5.354194 0.000000 4.032406 6.866296 2.807321 2.499067 4.069405 2.179628 5.308589 2.538645 4.449823 1.093243 3.244197 5.250552 3.429501 6.653113 3.321601 5.814570 2.166659 3.882209 6.445922 3.908442 3.925455 6.694222 3.434978 8.226025 8.650047 5.278144 5.451604 2.712613 3.960742 0.000000 4.440051 7.396610 2.783866 2.180376 2.497632 3.704281 5.531858 3.433158 2.760935 4.131817 1.093999 3.012222 4.742200 6.605365 3.911909 3.463336 5.383122 2.169214 3.664905 5.864473 3.437036 3.870591 6.147593 8.526884 9.429956 6.141184 5.110796 4.344102 3.097613 3.832512 0.000000 2.709739 4.640032 2.751858 3.198624 2.170073 4.206018 3.233530 4.095880 3.425031 5.343962 3.577844 1.096037 4.766801 3.667030 5.062906 3.911944 6.634816 4.659414 2.180346 6.175597 5.310326 3.446055 6.998171 5.493666 6.645021 4.257679 2.888962 4.386644 4.333964 5.416532 3.486750 0.000000 3.392112 5.020170 2.771776 4.277584 2.811718 2.184206 2.723450 5.161161 2.863591 3.428869 5.115854 3.839282 1.094146 4.172136 6.518844 3.891620 3.904368 6.483171 4.656734 2.161613 7.094632 4.684478 3.432552 6.415952 7.359932 2.476746 2.298387 5.002028 2.713291 4.343923 4.928206 4.345087 0.000000 3.797585 2.123314 5.132732 6.348920 5.046790 5.635630 2.170030 6.804433 5.916271 6.895191 7.358457 4.738270 5.212207 1.115186 8.092639 6.423489 7.641685 8.568594 5.356669 6.160045 8.901247 6.176448 7.328396 2.752209 4.125824 2.532434 2.487141 6.338719 6.478650 7.473500 7.363977 4.415192 4.415251 0.000000 2.959251 2.127238 4.418333 5.320704 4.334854 5.364424 2.180493 5.726616 5.484703 6.589145 6.232407 3.702275 5.391549 1.112894 6.878349 6.010694 7.606939 7.310703 4.441589 6.591129 7.601764 5.568312 7.616628 2.671024 4.075121 3.100314 2.505403 5.401224 6.211068 6.928282 6.322956 3.052509 4.732259 1.806300 0.000000 4.903176 7.325358 4.757741 3.453279 5.951043 5.317661 6.787857 2.171662 6.927594 4.871864 3.913826 6.354119 6.688721 7.518039 1.095868 8.080248 5.939749 3.434212 7.590291 7.501482 2.181111 8.382770 7.186480 8.228724 8.322132 7.142721 7.218759 2.490076 6.970835 3.934638 5.007752 5.902921 7.280995 8.602972 7.399516 0.000000 6.259055 8.370963 4.755032 5.516552 3.453035 4.984513 6.032250 6.927267 2.174604 5.901996 5.148628 3.911875 4.820814 7.105093 7.831097 1.095995 6.576593 6.311994 3.435198 5.626829 7.573821 2.179182 6.467561 9.511774 10.756478 6.437963 5.042205 7.454170 2.490063 6.354503 4.164242 5.007826 4.422605 7.275025 7.013025 8.894286 0.000000 5.811869 8.138985 4.765794 4.916755 5.870065 3.452503 6.598769 4.919759 5.858472 2.172940 5.593468 7.214231 3.906553 8.023303 5.608618 7.167690 1.096037 6.201873 8.311462 3.432169 6.218020 8.300125 2.177846 9.565119 9.854542 6.167960 6.760251 4.785856 5.018287 2.482407 5.969755 7.516559 5.000285 8.652978 8.564112 5.979328 7.431324 0.000000 6.080330 9.040948 4.754074 3.450594 4.883072 5.594339 7.559425 3.910938 5.233120 5.517083 2.173323 5.149992 6.856231 8.493654 3.434151 5.814590 6.705712 1.095992 5.737345 7.844819 2.179039 6.057232 7.790164 10.045854 10.740379 8.177990 7.335963 5.006403 5.423057 4.762522 2.486795 5.277952 7.224344 9.389416 8.105609 4.345850 6.387950 6.945730 0.000000 5.091274 6.473598 4.743329 5.227102 3.453229 5.996948 4.993479 6.352044 3.913002 7.203587 5.056439 2.172720 6.250993 5.207934 7.158525 3.434263 8.393243 6.044081 1.096091 7.587956 7.031640 2.181009 8.573257 7.097521 8.461633 5.978978 4.222472 6.802206 5.007345 7.362414 4.462504 2.506362 5.588176 5.525566 4.467368 8.090731 4.345895 9.317428 6.263728 0.000000 5.379443 6.641809 4.744257 6.018515 5.082545 3.456513 4.763747 6.659612 4.775313 3.911402 6.853833 6.263176 2.170267 6.114116 7.929384 5.729554 3.431955 8.091175 7.018531 1.096063 8.578458 6.791259 2.181348 8.047027 8.727694 4.028354 4.606140 6.362764 4.117783 5.004449 6.731358 6.782987 2.478337 6.195319 6.899854 8.556102 5.878960 4.344379 8.822249 7.991616 0.000000 6.275292 9.030326 5.502729 3.954444 6.219621 6.234694 8.076446 3.445102 6.918013 5.834459 3.447079 6.510992 7.649544 8.884355 2.183878 7.794517 6.960336 2.182265 7.432065 8.539372 1.095838 8.037520 8.247783 9.936966 10.287468 8.598118 8.195661 4.344250 7.015712 4.825367 4.341441 6.276120 8.182812 9.922501 8.566296 2.519416 8.486255 6.971867 2.516546 7.887386 9.606503 0.000000 6.482778 8.144069 5.494723 6.136897 3.955405 6.301343 6.164850 7.500351 3.446971 7.432791 5.714677 3.445797 6.280174 6.762881 8.333738 2.182086 8.382784 6.774335 2.185051 7.378186 8.023900 1.095837 8.371291 8.981589 10.371797 6.892621 5.141436 8.045830 4.342963 7.745216 4.763843 4.353862 5.624354 6.877042 6.323919 9.380827 2.516750 9.296595 6.782402 2.518840 7.628579 8.884103 0.000000 6.355173 8.060756 5.504548 6.282950 6.279886 3.960896 6.406967 6.590771 6.012419 3.448076 7.063183 7.635802 3.444183 7.824842 7.595541 7.160906 2.182611 8.004398 8.569337 2.185092 8.254269 8.368164 1.095706 9.504121 9.900790 5.692123 6.460025 6.300703 5.106627 4.339548 7.165962 8.079538 4.336696 8.150108 8.574416 8.056377 7.259084 2.517070 8.733697 9.602607 2.520308 9.138486 9.276965 0.000000 4.443889 2.121665 6.301862 6.925500 6.562496 7.168807 4.058225 6.877748 7.810997 8.178749 7.955054 5.944642 7.287027 2.693552 7.837462 8.420718 9.134320 8.804554 6.722367 8.339369 8.757358 7.941833 9.213321 1.113234 2.189650 4.617206 4.755120 6.321071 8.468472 8.399244 8.273340 5.083599 6.781012 3.132777 2.440267 8.051352 9.438516 9.976868 9.671179 6.577133 8.645443 9.591045 8.662374 10.099786 0.000000 5.117865 2.123978 6.912945 7.831720 7.127180 7.484978 4.118737 7.888306 8.200521 8.548595 8.947314 6.685026 7.267188 2.702906 9.007992 8.785319 9.294168 9.954325 7.388270 8.124969 9.988299 8.420873 9.107654 1.113891 2.190625 4.342629 4.804498 7.232673 8.762082 8.972378 9.172598 6.034928 6.662499 2.539615 3.011110 9.254603 9.704719 10.188053 10.846905 7.342953 8.212484 10.898995 9.104816 9.877085 1.800649 0.000000 5.417052 2.670483 7.331903 8.058923 8.034213 7.629117 4.953156 7.711385 9.173459 8.349561 9.363383 7.916198 7.548390 4.049505 8.726637 10.061048 8.918212 10.220467 8.926650 8.167389 9.941336 9.954648 8.836292 2.175252 1.103564 4.809146 5.955287 6.807006 9.515757 8.691019 9.832164 7.211480 7.274233 4.285890 4.620949 8.703406 10.978502 9.627650 11.234993 9.064211 8.353642 10.776213 10.798770 9.485769 3.106145 2.535692 0.000000 4.783152 2.663045 6.755954 7.181313 7.534680 7.314040 4.896683 6.675606 8.822618 7.965909 8.420898 7.300240 7.560038 4.037887 7.515933 9.740072 8.745404 9.106729 8.382215 8.371966 8.707474 9.549815 8.937135 2.172872 1.103444 5.049978 5.909401 5.830196 9.240915 8.095233 8.998716 6.436602 7.375080 4.654780 4.268843 7.415900 10.738980 9.398359 10.107074 8.455295 8.769678 9.456064 10.425477 9.708706 2.534382 3.105330 1.787811 0.000000 6.127662 3.390469 8.104716 8.673840 8.663037 8.689276 5.803531 8.313701 9.901293 9.480669 9.861726 8.264293 8.747517 4.599969 9.188875 10.662719 10.226899 10.615891 9.159424 9.545314 10.315034 10.330712 10.260875 2.177648 1.105366 5.960931 6.709603 7.520218 10.401519 9.702332 10.330927 7.415304 8.390071 4.856976 4.776784 9.139480 11.648303 10.948381 11.572917 9.088024 9.787887 11.074032 11.097087 10.998658 2.535621 2.539324 1.794156 1.794535 0.000000 0.2125102 0.1436722 0.1416863 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= 293 293 293 293 293 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 102974 LenC2= 17739 LenP2D= 54144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.45D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 293 293 293 293 293 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1362.28027692719 -1362.41978171457 -0.139504787372 -1362.65371910021 -0.233937385643 -1362.65484325665 -0.001124156438 -1362.68249356506 -0.027650308417 -1362.68484033047 -0.002346765409 -1362.68493605676 -0.000095726283 -1362.68495448732 -0.000018430564 -1362.68529219752 -0.000337710198 -1362.68530106644 -0.000008868918 -1362.68529785358 0.000003212859 -1362.68530186053 -0.000004006955 -1362.68530193809 -0.000000077554 -1362.68530194330 -0.000000005210 -1362.68530194361 -0.000000000317 -1362.68530194355 0.000000000060 -1362.68530194362 -0.000000000064 -1362.68530194 17 1.357826779568e+03 -7.875783348533e+03 2.811988032025e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.73363790e-01 7.63907428e-01 2.33232000e-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 45 46 47 48 49 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013386013 -0.019859481 0.023477852 0.010063464 -0.002445701 0.000217852 -0.009522220 0.003093876 -0.005255573 -0.004058684 0.002764884 -0.002285148 -0.001012871 -0.002391379 -0.003433938 -0.006629229 -0.000356855 0.001089727 0.007228721 0.015058147 -0.018215011 0.004730719 -0.008199750 -0.001343896 -0.003394293 -0.004138654 -0.005813042 -0.004727262 -0.005913795 0.003988626 -0.003979030 0.006197738 -0.002796824 0.001850914 0.000654962 0.007965263 0.003259878 0.005060724 -0.001926552 0.006613217 0.002440779 -0.006819434 0.004483766 -0.007746285 0.002195328 -0.006136295 0.004454443 -0.006712551 -0.003487647 -0.008255384 -0.002144840 -0.008672646 0.001847856 0.003631958 0.001736867 0.004276695 0.007918968 0.004648519 0.005631525 -0.005272846 -0.005477350 -0.005195561 0.007384340 -0.003688894 0.010644478 -0.000648764 0.000676615 -0.004828099 -0.009570916 0.000177834 -0.008638014 -0.004840705 0.001800878 -0.004998710 0.004202367 0.001482945 0.001561137 0.002510449 -0.000714789 -0.000087294 0.002476939 0.001073945 0.001898031 -0.000829533 0.000637806 -0.001567617 -0.001289396 -0.000486319 0.000279308 0.001910292 0.000251613 0.002055383 -0.000883401 0.002141549 -0.002457023 -0.000500651 0.000905388 0.003000059 0.000539141 0.000111061 0.006753795 -0.002539791 -0.003943256 0.002389825 0.001598250 0.001988194 -0.004338011 0.001225798 -0.002959484 0.001827104 -0.003561771 -0.002229358 -0.004263370 -0.001075834 -0.004517831 0.001453626 0.001794695 0.000985328 0.002885093 0.004159745 0.002291193 0.002906511 -0.003617204 -0.002739321 -0.003172294 0.003950199 -0.001752755 0.005395032 -0.000013325 0.000195203 -0.002282958 -0.005356417 -0.000940234 0.002170759 0.004961594 0.005093961 0.002878378 0.004289826 0.003627112 0.001254596 -0.002601224 -0.003725190 0.001020766 0.000937872 0.003352253 -0.000719275 0.006921505 0.023477852 0.005312741 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1362.70992600524 -1362.70993496908 -0.000008963839 -1362.70993491020 0.000000058882 -1362.70993501650 -0.000000106302 -1362.70993502131 -0.000000004801 -1362.70993502312 -0.000000001812 -1362.70993502320 -0.000000000082 -1362.70993502324 -0.000000000044 -1362.70993502 8 1.356437172183e+03 -7.715777409221e+03 2.732690535508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.064563 -18.755560 -9.957097 -9.945486 -9.938955 -9.919805 -9.917633 -9.916956 -9.916930 -9.908987 -9.908268 -9.907953 -9.904969 -9.903636 -9.903090 -9.902992 -9.902912 -9.902870 -9.902493 -9.901836 -9.900259 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0.164341 0.166812 0.172919 0.177070 0.181805 0.187899 0.191191 0.195497 0.198688 0.201003 0.204456 0.209715 0.218530 0.224825 0.231401 0.236818 0.243878 0.247196 0.255713 0.259472 0.260685 0.269992 0.272279 0.278162 0.280698 0.282355 0.285672 0.294378 0.296233 0.302034 0.302476 0.309711 0.313072 0.321010 0.328973 0.330927 0.333618 0.338724 0.345854 0.350741 0.351623 0.357950 0.363486 0.364881 0.365386 0.370472 0.375050 0.377703 0.386443 0.389197 0.394506 0.396871 0.401134 0.407720 0.411059 0.419404 0.420414 0.423878 0.427231 0.432784 0.436578 0.439162 0.448802 0.457303 0.463280 0.470083 0.474547 0.476722 0.487107 0.495885 0.502411 0.513266 0.521966 0.530418 0.534729 0.541000 0.559940 0.567142 0.580778 0.591582 0.598980 0.606262 0.614519 0.624261 0.625818 0.632565 0.635869 0.652705 0.657616 0.665281 0.678299 0.686165 0.691665 0.706037 0.706498 0.715121 0.726404 0.742899 0.752400 0.776745 0.797721 0.813629 0.843687 0.855414 0.862242 0.868569 0.879641 0.899804 0.915996 0.920945 0.922500 0.928130 0.937354 0.941066 0.947447 0.959725 0.969789 0.977044 0.987787 0.988910 1.003384 1.023624 1.032111 1.036137 1.053103 1.072486 1.078678 1.085705 1.087539 1.103187 1.116754 1.130429 1.144899 1.147314 1.162860 1.179769 1.195487 1.205654 1.213771 1.224336 1.239937 1.255221 1.285023 1.300874 1.322009 1.343659 1.348251 1.397574 1.405788 1.418661 1.516999 1.540240 1.542948 1.747703 5.220221 5.235292 5.379314 7.493873 22.290203 22.390227 22.400885 22.487133 22.536549 22.553834 22.557710 22.562671 22.569101 22.585423 22.591036 22.615073 22.646308 22.654661 22.666981 22.685827 22.686789 22.696773 22.697438 22.758626 22.783591 22.788551 22.791550 41.532259 191.739632 121.096136 29.118096 15.958946 15.959081 15.960242 15.954661 15.954718 15.956000 15.954905 15.955769 15.955645 15.955733 15.953975 15.955699 15.955274 15.955296 15.955999 15.954063 15.955816 15.955738 15.953741 15.954125 15.954005 15.954001 15.956671 18.393707 17.453429 17.460650 17.473707 2.466803 1.440898 1.490271 1.491227 1.556741 1.521888 1.581982 1.592643 1.600729 1.652437 1.639258 1.641671 1.759907 1.764954 1.426135 1.449881 1.503173 1.473544 1.509779 1.507723 1.625689 1.420882 0.992718 0.990708 1.185534 1.336354 1.089498 1.347685 1.354953 1.286158 1.339412 1.315944 1.218622 1.194285 1.288559 1.211487 1.214361 1.194987 1.255788 1.279646 1.257470 1.289633 1.129888 1.065645 1.323909 1.108975 1.298635 1.234504 1.303661 1.348219 1.347624 1.400098 1.419993 1.457631 1.811172 1.950231 1.133623 1.171114 1.168026 1.192165 1.226655 1.392301 2.116395 1.880276 1.576325 1.398656 1.451282 1.436156 1.421560 1.445292 1.850839 2.081264 1.800562 1.502103 1.281321 1.382198 1.469445 1.281738 1.270001 1.432570 1.545765 1.241623 1.184183 1.194490 1.148654 1.226442 1.231040 1.188289 1.145602 1.176228 1.272082 1.327087 1.265107 1.188298 1.301652 1.304070 1.321352 1.236431 1.223919 1.320809 1.455313 1.666673 1.508494 1.498099 1.182975 1.410979 1.123601 1.105234 1.072000 1.180226 1.170590 1.271376 1.215159 1.165991 1.204426 1.318905 1.310478 1.485018 1.393490 1.400023 1.541052 1.252653 1.446333 1.383551 1.362211 1.603590 1.423494 1.539985 1.517085 1.795195 1.778166 1.702687 1.586865 1.602673 1.909990 1.861698 1.920225 1.677507 1.743396 1.677186 1.698703 1.604401 1.751429 1.556948 1.928878 1.698875 1.557171 1.801208 1.967244 1.974565 2.002791 1.934944 2.007110 1.953356 2.073098 2.039158 2.168611 2.000919 1.979174 2.356739 1.997504 2.089778 2.170132 2.103175 2.288176 1.987549 2.262855 2.032407 1.924113 1.834415 2.000727 1.925818 1.916248 1.916777 2.107424 2.166537 2.824929 3.174150 2.145209 2.684849 2.353228 2.208191 2.195118 2.277300 2.219674 2.154643 2.549907 2.110846 2.340084 2.803565 2.479696 2.607737 2.409274 2.432402 2.431488 2.557354 2.580817 2.726312 2.886373 2.706300 2.795428 2.846433 2.872891 2.938976 2.879948 2.877568 2.875806 2.914243 2.874908 3.006219 2.925533 2.914057 2.924825 2.868045 2.875221 2.913938 2.665334 3.053473 2.959146 2.946995 2.896451 2.828947 2.671616 2.899396 2.815249 2.818662 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251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74110 1.22726 0.97907 1.00706 1.07662 0.89243 1.78890 1.80249 1.80197 0.21310 0.21075 0.21092 0.56849 0.74517 0.73763 0.37895 0.72475 0.70729 1.13241 0.85936 0.94586 0.91938 1.11794 1.10575 1.18096 0.29387 0.35769 0.35453 1.17448 0.81367 0.69484 0.92557 0.78363 0.87971 0.86232 0.19655 0.14439 0.09597 1.17441 0.81382 0.75031 0.42125 0.88520 0.87785 0.80985 -0.16733 -0.07341 0.10678 1.17440 0.81384 0.74887 0.43415 0.80341 0.87349 0.89946 0.13629 -0.13827 -0.16913 1.17442 0.81381 0.75158 0.40424 0.81438 0.88956 0.86654 0.09617 -0.12598 -0.13013 1.17432 0.81412 0.71762 0.78715 0.87358 0.87488 0.90039 0.13130 0.18321 0.19199 1.17438 0.81398 0.75250 0.54660 0.92919 0.87950 0.80774 0.18663 0.09153 0.16617 1.17438 0.81396 0.75096 0.56984 0.79614 0.91141 0.90806 0.19041 0.07015 0.20959 1.17438 0.81397 0.75275 0.57235 0.81491 0.88096 0.91988 0.23158 0.14275 0.07345 1.17439 0.81396 0.75320 0.56485 0.89448 0.91147 0.80709 0.07325 0.19574 0.18113 1.17438 0.81397 0.75173 0.54791 0.80297 0.90606 0.90394 0.22195 0.04349 0.19715 1.17436 0.81396 0.75244 0.53738 0.80781 0.90633 0.90656 0.20867 0.20871 -0.01314 1.17442 0.81416 0.74370 0.60433 0.85308 0.80266 0.92443 0.07148 0.09540 0.14647 1.17441 0.81411 0.75319 0.54010 0.89817 0.90116 0.80705 -0.00526 0.18023 0.19625 1.17441 0.81412 0.75357 0.53879 0.80330 0.90277 0.90023 0.22604 0.03216 0.10300 1.17441 0.81411 0.75408 0.53501 0.80725 0.89612 0.90224 0.18792 0.17036 0.00888 1.17441 0.81411 0.75393 0.53567 0.91841 0.88252 0.80460 0.16159 0.03515 0.16928 1.17441 0.81412 0.75370 0.53875 0.79440 0.90894 0.90281 0.17210 0.07301 0.11534 1.17440 0.81411 0.75244 0.54243 0.80899 0.88574 0.91474 0.21896 0.05165 0.11514 1.17442 0.81415 0.75480 0.54236 0.90520 0.88636 0.81097 0.06299 0.07968 0.20956 1.17442 0.81415 0.75456 0.54604 0.79550 0.92139 0.88489 0.18877 0.14511 0.02315 1.17441 0.81415 0.75421 0.54503 0.80362 0.88009 0.92052 0.16279 0.05413 0.13886 1.17444 0.81426 0.74795 0.58737 0.83013 0.91663 0.82778 0.08596 0.10967 0.10878 1.17423 0.81435 0.72713 0.67885 0.91053 0.87986 0.92552 0.19912 0.14756 0.21974 0.50934 0.20904 0.50717 0.24013 0.51322 0.21900 0.51468 0.21599 0.51509 0.22822 0.51546 0.22753 0.51125 0.21829 0.51875 0.24094 0.51278 0.29307 0.51175 0.28791 0.51620 0.25615 0.51606 0.25601 0.51633 0.25873 0.51620 0.25916 0.51621 0.25741 0.51684 0.25556 0.51599 0.25648 0.51582 0.25574 0.51607 0.25582 0.51498 0.29605 0.51510 0.30080 0.50882 0.26293 0.50844 0.25851 0.50844 0.29170 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 46 47 48 49 S O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.186061 -0.267756 -0.571126 0.401276 0.423489 0.445413 -0.648558 -0.348221 -0.394916 -0.376972 -0.369551 -0.363549 -0.303077 -0.230127 -0.259396 -0.248393 -0.250393 -0.249664 -0.247591 -0.278609 -0.240489 -0.247997 -0.247818 -0.202976 -0.676878 0.281616 0.252706 0.267783 0.269327 0.256683 0.257011 0.270456 0.240312 0.194152 0.200341 0.227647 0.227927 0.224942 0.224634 0.226380 0.227596 0.227525 0.228444 0.228111 0.188966 0.184102 0.228252 0.233050 0.199859 0.00000 4.22740173e-02 8.89186975e-01 -1.36023029e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1074 2.2601 -0.0346 2.2629 -144.4012 -142.1727 -145.6285 7.6686 2.8035 0.5932 -0.3337 1.8948 -1.5610 7.6686 2.8035 0.5932 -41.1486 23.6816 -24.2446 -49.0270 35.0438 49.6800 -4.0666 -3.3695 15.4698 15.8869 -5756.6683 -3259.0174 -3415.7902 -47.6492 -281.0525 -214.8660 -74.3929 -414.6190 4.6176 -1564.4894 -1502.6596 -1066.2224 -74.5198 -127.0666 -10.8887 0 -1362.709935 5.615E-9 7.242E-6 -0.2481262,1.4087138,-1.1605876,5.7014285,2.0843021,0.4410408 C01 [X(C23H24O1S1)] 0.042274 0.889187 -0.0136023 @ 0.000037908 0.000003007 0.000001253 0.000001644 -0.000005025 -0.000006612 -0.000032481 0.000008684 -0.000011289 0.000020066 -0.000016426 0.000003990 0.000000418 0.000000200 -0.000016447 -0.000009006 0.000007891 0.000002635 -0.000010785 -0.000030431 0.000011748 -0.000000411 0.000017035 -0.000004512 0.000003533 0.000004714 0.000007468 -0.000003842 -0.000002300 0.000004826 -0.000010503 0.000001471 0.000004166 -0.000003263 0.000004262 0.000010902 -0.000001281 -0.000005748 0.000005954 -0.000007202 0.000003342 -0.000005197 -0.000005612 0.000001018 0.000008215 0.000002638 0.000005385 0.000006422 -0.000006349 0.000000593 0.000002916 0.000003582 0.000010125 0.000000314 0.000004863 -0.000000270 -0.000000619 -0.000003524 -0.000003097 0.000001582 0.000004061 -0.000000309 0.000003026 0.000001084 -0.000000881 -0.000003371 -0.000008844 -0.000000207 0.000000876 0.000008470 -0.000005163 0.000000714 0.000006142 -0.000000659 -0.000008023 0.000000539 0.000003819 -0.000006144 -0.000003344 0.000002822 -0.000003972 -0.000000434 -0.000000872 0.000001242 -0.000001705 0.000000190 0.000003590 -0.000001694 -0.000000506 0.000005437 0.000003685 0.000004598 0.000003163 0.000002962 0.000003386 -0.000002870 0.000000436 -0.000002843 -0.000001713 0.000000944 -0.000004705 -0.000008063 0.000006616 -0.000000964 -0.000004873 -0.000000308 0.000003092 0.000004012 0.000001088 0.000001987 0.000002385 -0.000006721 0.000000266 0.000003843 0.000001828 0.000003843 0.000006146 0.000003972 0.000001439 -0.000000239 -0.000006239 -0.000002251 -0.000000615 0.000001992 0.000005087 0.000007160 0.000003745 0.000001722 0.000000542 -0.000006934 -0.000001911 0.000002281 0.000005246 -0.000000783 -0.000005048 0.000001289 -0.000003662 -0.000007847 0.000001366 -0.000004032 -0.000005545 -0.000000601 -0.000002561 -0.000006751 0.000000961 -0.000004372 -0.000007060 324.31049999999976 AuxInfo=1/0/N:25,24,21,22,23,15,18,16,19,17,20,8,11,9,12,10,13,14,7,4,5,6,3,2,1/E:(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3/rA:49SOCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s4;s5;s6;s4;s5;s6;s2s7;s8;s9;s10;s11;s12;s13;s15s18;s16s19;s17s20;s2;s24;s7;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000262775 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C23H24OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.31049999999976 0 1 AuxInfo=1/0/N:25,24,21,22,23,15,18,16,19,17,20,8,11,9,12,10,13,14,7,4,5,6,3,2,1/E:(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3/rA:49SOCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s4;s5;s6;s4;s5;s6;s2s7;s8;s9;s10;s11;s12;s13;s15s18;s16s19;s17s20;s2;s24;s7;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-742.inp" -scrdir="/scratch/" chk=000262775-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 000262775 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 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000449 0.000075 0.084667 0.024660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.534997e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2263.9398073669 306 708 306 93 93 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 49 49 49 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 0 0 0 0 324.31049999999976 AuxInfo=1/0/N:25,24,21,22,23,15,18,16,19,17,20,8,11,9,12,10,13,14,7,4,5,6,3,2,1/E:(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3/rA:49SOCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s4;s5;s6;s4;s5;s6;s2s7;s8;s9;s10;s11;s12;s13;s15s18;s16s19;s17s20;s2;s24;s7;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.104337 0.000000 1.984171 4.969679 0.000000 2.775522 5.862789 1.548781 0.000000 2.895381 5.454332 1.542329 2.537442 0.000000 2.854294 5.492019 1.544041 2.573171 2.578926 0.000000 1.894183 2.418674 3.044358 4.334954 3.288836 3.499130 0.000000 3.015340 5.866993 2.586903 1.422303 3.845775 3.291245 4.841621 0.000000 4.178126 6.603266 2.582483 3.487578 1.419642 2.962573 4.270258 4.864889 0.000000 3.823272 6.479106 2.594071 2.907621 3.773170 1.418905 4.749127 3.220552 4.018656 0.000000 4.038169 7.077119 2.581694 1.418710 2.878015 3.541315 5.440475 2.436140 3.479829 3.764366 0.000000 3.168684 5.275229 2.572292 3.230435 1.420934 3.875268 3.438159 4.405485 2.435027 5.071951 3.405261 0.000000 3.456157 5.445636 2.574470 3.900690 3.068783 1.424111 3.304042 4.655794 3.113369 2.431714 4.791855 4.309544 0.000000 2.796589 1.464297 4.335413 5.422293 4.445165 4.982754 1.525987 5.777586 5.505010 6.186841 6.485439 4.149398 4.818760 0.000000 4.342654 7.049371 3.888881 2.466663 4.977471 4.564980 6.202660 1.411196 5.907388 4.244139 2.818011 5.410573 5.969080 7.035456 0.000000 5.287603 7.425808 3.884565 4.670286 2.466633 4.366610 5.139993 6.081150 1.414398 5.411747 4.394806 2.815951 4.346402 6.168860 7.026113 0.000000 4.959969 7.272029 3.894720 4.319198 4.941233 2.467444 5.595817 4.525889 4.939276 1.413875 5.096603 6.297040 2.810601 7.053197 5.444210 6.265934 0.000000 5.109503 8.089253 3.886104 2.464315 4.275879 4.746670 6.684109 2.814993 4.830927 4.666038 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5.391549 1.112894 6.878348 6.010693 7.606939 7.310703 4.441589 6.591129 7.601764 5.568311 7.616628 2.671025 4.075122 3.100314 2.505403 5.401224 6.211067 6.928282 6.322956 3.052509 4.732259 1.806300 0.000000 4.903176 7.325358 4.757741 3.453280 5.951044 5.317661 6.787857 2.171662 6.927594 4.871864 3.913826 6.354119 6.688721 7.518039 1.095868 8.080248 5.939749 3.434212 7.590291 7.501481 2.181111 8.382770 7.186479 8.228724 8.322132 7.142722 7.218760 2.490076 6.970834 3.934638 5.007752 5.902921 7.280995 8.602972 7.399517 0.000000 6.259056 8.370963 4.755032 5.516552 3.453035 4.984513 6.032251 6.927267 2.174604 5.901996 5.148629 3.911874 4.820813 7.105093 7.831097 1.095996 6.576593 6.311995 3.435198 5.626829 7.573822 2.179183 6.467561 9.511774 10.756479 6.437963 5.042205 7.454170 2.490064 6.354503 4.164242 5.007826 4.422605 7.275026 7.013024 8.894287 0.000000 5.811869 8.138984 4.765794 4.916755 5.870065 3.452503 6.598768 4.919758 5.858471 2.172940 5.593468 7.214230 3.906552 8.023302 5.608618 7.167689 1.096037 6.201872 8.311462 3.432169 6.218019 8.300125 2.177845 9.565118 9.854543 6.167959 6.760251 4.785856 5.018286 2.482406 5.969754 7.516559 5.000284 8.652978 8.564112 5.979328 7.431323 0.000000 6.080331 9.040948 4.754073 3.450594 4.883072 5.594339 7.559425 3.910938 5.233120 5.517083 2.173323 5.149992 6.856231 8.493654 3.434151 5.814591 6.705712 1.095993 5.737346 7.844820 2.179039 6.057233 7.790164 10.045854 10.740379 8.177991 7.335964 5.006403 5.423058 4.762523 2.486795 5.277952 7.224345 9.389416 8.105609 4.345850 6.387951 6.945731 0.000000 5.091274 6.473599 4.743329 5.227103 3.453229 5.996948 4.993480 6.352045 3.913003 7.203587 5.056440 2.172720 6.250993 5.207934 7.158525 3.434263 8.393243 6.044081 1.096091 7.587956 7.031641 2.181008 8.573257 7.097522 8.461634 5.978978 4.222472 6.802206 5.007345 7.362414 4.462504 2.506362 5.588177 5.525566 4.467368 8.090732 4.345895 9.317428 6.263728 0.000000 5.379443 6.641809 4.744257 6.018515 5.082545 3.456513 4.763747 6.659611 4.775313 3.911402 6.853834 6.263175 2.170267 6.114116 7.929384 5.729553 3.431955 8.091175 7.018531 1.096064 8.578457 6.791259 2.181348 8.047027 8.727695 4.028354 4.606140 6.362764 4.117782 5.004448 6.731358 6.782987 2.478336 6.195319 6.899854 8.556102 5.878960 4.344378 8.822249 7.991616 0.000000 6.275292 9.030326 5.502729 3.954445 6.219621 6.234695 8.076446 3.445102 6.918013 5.834460 3.447079 6.510992 7.649544 8.884355 2.183879 7.794518 6.960336 2.182265 7.432065 8.539372 1.095838 8.037520 8.247784 9.936966 10.287469 8.598119 8.195662 4.344250 7.015712 4.825368 4.341442 6.276120 8.182812 9.922501 8.566297 2.519416 8.486256 6.971867 2.516546 7.887386 9.606503 0.000000 6.482778 8.144070 5.494722 6.136897 3.955404 6.301342 6.164850 7.500351 3.446971 7.432790 5.714677 3.445797 6.280173 6.762881 8.333737 2.182085 8.382783 6.774334 2.185051 7.378185 8.023900 1.095837 8.371290 8.981589 10.371798 6.892621 5.141435 8.045830 4.342962 7.745216 4.763843 4.353862 5.624353 6.877042 6.323919 9.380828 2.516750 9.296594 6.782402 2.518840 7.628579 8.884103 0.000000 6.355173 8.060756 5.504548 6.282950 6.279886 3.960896 6.406966 6.590771 6.012418 3.448076 7.063184 7.635802 3.444183 7.824841 7.595541 7.160906 2.182611 8.004398 8.569337 2.185092 8.254269 8.368164 1.095706 9.504120 9.900791 5.692123 6.460025 6.300703 5.106627 4.339547 7.165962 8.079538 4.336695 8.150108 8.574416 8.056377 7.259084 2.517070 8.733698 9.602607 2.520308 9.138487 9.276964 0.000000 4.443889 2.121665 6.301862 6.925500 6.562497 7.168807 4.058225 6.877748 7.810997 8.178749 7.955054 5.944643 7.287027 2.693552 7.837462 8.420718 9.134320 8.804554 6.722367 8.339369 8.757358 7.941833 9.213320 1.113233 2.189649 4.617206 4.755120 6.321071 8.468472 8.399244 8.273340 5.083599 6.781013 3.132776 2.440267 8.051353 9.438516 9.976868 9.671179 6.577133 8.645443 9.591046 8.662374 10.099785 0.000000 5.117866 2.123979 6.912946 7.831720 7.127181 7.484978 4.118737 7.888307 8.200522 8.548595 8.947315 6.685027 7.267189 2.702906 9.007992 8.785319 9.294169 9.954325 7.388270 8.124969 9.988299 8.420873 9.107654 1.113891 2.190625 4.342630 4.804498 7.232673 8.762082 8.972378 9.172598 6.034928 6.662500 2.539615 3.011110 9.254603 9.704719 10.188053 10.846906 7.342954 8.212484 10.898995 9.104816 9.877085 1.800649 0.000000 5.417052 2.670483 7.331904 8.058922 8.034213 7.629117 4.953156 7.711385 9.173459 8.349560 9.363383 7.916199 7.548390 4.049505 8.726636 10.061048 8.918212 10.220467 8.926650 8.167389 9.941336 9.954647 8.836292 2.175251 1.103563 4.809146 5.955287 6.807006 9.515756 8.691018 9.832164 7.211479 7.274233 4.285889 4.620949 8.703406 10.978502 9.627650 11.234992 9.064211 8.353642 10.776213 10.798770 9.485769 3.106144 2.535691 0.000000 4.783152 2.663045 6.755954 7.181312 7.534680 7.314039 4.896682 6.675606 8.822617 7.965909 8.420898 7.300240 7.560038 4.037887 7.515932 9.740071 8.745403 9.106728 8.382215 8.371965 8.707474 9.549814 8.937135 2.172871 1.103444 5.049977 5.909400 5.830196 9.240914 8.095232 8.998715 6.436601 7.375080 4.654780 4.268842 7.415900 10.738980 9.398359 10.107073 8.455295 8.769677 9.456064 10.425477 9.708705 2.534381 3.105330 1.787810 0.000000 6.127663 3.390470 8.104717 8.673840 8.663038 8.689276 5.803531 8.313702 9.901293 9.480670 9.861727 8.264295 8.747518 4.599970 9.188875 10.662719 10.226900 10.615891 9.159425 9.545314 10.315034 10.330713 10.260875 2.177649 1.105366 5.960931 6.709604 7.520219 10.401519 9.702333 10.330928 7.415305 8.390072 4.856976 4.776785 9.139481 11.648304 10.948381 11.572918 9.088025 9.787888 11.074032 11.097087 10.998658 2.535621 2.539325 1.794156 1.794536 0.000000 C23H24OS 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 0 0 0 0 324.31049999999976 AuxInfo=1/0/N:25,24,21,22,23,15,18,16,19,17,20,8,11,9,12,10,13,14,7,4,5,6,3,2,1/E:(3,4,5)(6,7,8,9,10,11)(12,13,14,15,16,17)(20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,22.3/rA:49SOCC3C3C3CC3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s4;s5;s6;s4;s5;s6;s2s7;s8;s9;s10;s11;s12;s13;s15s18;s16s19;s17s20;s2;s24;s7;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2125102 0.1436723 0.1416863 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= 20503 NPrTT= 102974 LenC2= 17739 LenP2D= 54144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 7.45D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 293 293 293 293 293 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1362.32652206055 -1362.44175432629 -0.115232265733 -1362.66638075880 -0.224626432519 -1362.67454090901 -0.008160150209 -1362.70576835339 -0.031227444375 -1362.70952756390 -0.003759210508 -1362.70967927590 -0.000151712005 -1362.70970512432 -0.000025848423 -1362.70989178143 -0.000186657102 -1362.70990073122 -0.000008949794 -1362.70989762951 0.000003101707 -1362.70990154163 -0.000003912118 -1362.70990161795 -0.000000076314 -1362.70990162019 -0.000000002246 -1362.70990162078 -0.000000000587 -1362.70990162077 0.000000000006 -1362.70990162079 -0.000000000016 -1362.70990162 17 1.356437371760e+03 -7.715777690359e+03 2.732690609612e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 939524096 MDV= 939330943 LenX= 939330943 LenY= 939236866 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 4.79D+02 7.27D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 1.15D+02 1.50D+00. 147 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 4.04D-01 4.90D-02. 147 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 1.26D-04 6.45D-04. 96 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 3.78D-08 1.36D-05. 12 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 4.02D-12 1.21D-07. 3 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 2.76D-15 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 699 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.161 -7.905 273.779 -4.926 6.638 265.847 454.469 -12.265 509.564 2.586 28.094 497.055 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9364.700S Wed Mar 7 06:47:33 2018 -88.06456 -18.75556 -9.95709 -9.94549 -9.93895 -9.91981 -9.91763 -9.91696 -9.91693 -9.90898 -9.90827 -9.90796 -9.90498 -9.90363 -9.90309 -9.90299 -9.90291 -9.90287 -9.90249 -9.90183 -9.90026 -9.90024 -9.89945 -9.89770 -9.88117 -7.66488 -5.68843 -5.68387 -5.67367 -0.92619 -0.79609 -0.77279 -0.76958 -0.73456 -0.71237 -0.67802 -0.67692 -0.67329 -0.66779 -0.66734 -0.66644 -0.62689 -0.59056 -0.55413 -0.54927 -0.54434 -0.53867 -0.53443 -0.53245 -0.52349 -0.49928 -0.46589 -0.46359 -0.44525 -0.44175 -0.42740 -0.41405 -0.41196 -0.40504 -0.39761 -0.39675 -0.39148 -0.38808 -0.38462 -0.37339 -0.37161 -0.36921 -0.36630 -0.36505 -0.35598 -0.33594 -0.33073 -0.32252 -0.32022 -0.31880 -0.31531 -0.31107 -0.30527 -0.30450 -0.30185 -0.29436 -0.29269 -0.28572 -0.26550 -0.25926 -0.23129 -0.23000 -0.22295 -0.21933 -0.21848 -0.21003 -0.19933 -0.17761 -0.05590 -0.04736 -0.03997 -0.03647 -0.03156 -0.02809 0.01988 0.02582 0.07050 0.08499 0.09174 0.09220 0.09528 0.09998 0.10269 0.10619 0.11150 0.11545 0.12991 0.13165 0.13320 0.13588 0.13768 0.13948 0.14232 0.15054 0.15286 0.15590 0.16021 0.16242 0.16435 0.16682 0.17292 0.17707 0.18181 0.18790 0.19120 0.19550 0.19869 0.20101 0.20447 0.20971 0.21856 0.22481 0.23139 0.23683 0.24391 0.24720 0.25572 0.25948 0.26069 0.26999 0.27228 0.27817 0.28071 0.28237 0.28568 0.29440 0.29624 0.30205 0.30248 0.30972 0.31308 0.32102 0.32897 0.33092 0.33363 0.33872 0.34585 0.35075 0.35164 0.35796 0.36350 0.36488 0.36539 0.37047 0.37506 0.37770 0.38649 0.38918 0.39450 0.39688 0.40117 0.40772 0.41107 0.41941 0.42043 0.42389 0.42724 0.43280 0.43659 0.43918 0.44882 0.45728 0.46329 0.47008 0.47455 0.47672 0.48711 0.49589 0.50242 0.51325 0.52197 0.53041 0.53472 0.54096 0.55995 0.56714 0.58078 0.59154 0.59897 0.60627 0.61452 0.62426 0.62582 0.63258 0.63587 0.65270 0.65763 0.66529 0.67829 0.68615 0.69166 0.70605 0.70650 0.71512 0.72640 0.74291 0.75240 0.77674 0.79772 0.81361 0.84370 0.85541 0.86225 0.86858 0.87963 0.89981 0.91599 0.92095 0.92251 0.92812 0.93736 0.94106 0.94745 0.95973 0.96978 0.97704 0.98778 0.98891 1.00339 1.02363 1.03211 1.03614 1.05308 1.07249 1.07868 1.08570 1.08754 1.10320 1.11675 1.13043 1.14489 1.14732 1.16284 1.17976 1.19548 1.20564 1.21377 1.22432 1.23994 1.25521 1.28500 1.30084 1.32200 1.34365 1.34824 1.39757 1.40578 1.41865 1.51700 1.54023 1.54295 1.74772 5.22021 5.23528 5.37930 7.49387 22.29020 22.39023 22.40089 22.48714 22.53655 22.55383 22.55771 22.56267 22.56910 22.58543 22.59104 22.61508 22.64631 22.65466 22.66698 22.68583 22.68679 22.69678 22.69744 22.75863 22.78359 22.78856 22.79155 41.53226 191.73963 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 46 47 48 49 S O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.185721 -0.267825 -0.570849 0.401232 0.423269 0.445649 -0.648494 -0.348216 -0.394881 -0.376910 -0.369445 -0.363474 -0.303318 -0.229962 -0.259428 -0.248338 -0.250408 -0.249604 -0.247569 -0.278600 -0.240502 -0.248036 -0.247868 -0.202864 -0.676836 0.281614 0.252715 0.267751 0.269298 0.256614 0.257042 0.270470 0.240314 0.194123 0.200302 0.227649 0.227911 0.224958 0.224616 0.226378 0.227582 0.227522 0.228464 0.228125 0.188927 0.184070 0.228230 0.233041 0.199840 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O C C C C C C C C C C C C C C C C C C C C C C C 0.185721 -0.267825 -0.570849 0.401232 0.423269 0.445649 -0.114165 -0.080465 -0.125583 -0.120296 -0.112403 -0.093004 -0.063005 0.164463 -0.031779 -0.020427 -0.025449 -0.024988 -0.021192 -0.051019 -0.012980 -0.019571 -0.019743 0.170134 -0.015725 0.00000 -1.42887232e-01 8.42926293e-01 2.48996043e-01 2.65160973e+02 -7.90457456e+00 2.73779093e+02 -4.92609526e+00 6.63849526e+00 2.65846967e+02 -9.9222 -7.4567 -2.2740 0.0015 0.0016 0.0021 4.7974 22.5675 28.6352 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.0127 22.3489 28.5974 39.4218 54.9916 57.1990 65.9073 77.4217 83.4521 97.6375 102.3958 126.5298 160.3537 184.6089 205.7287 236.4307 236.8740 257.1110 259.4555 269.3859 287.0216 300.1292 313.8758 344.8909 403.0255 405.2197 411.8448 413.5513 471.0472 490.3092 503.3506 516.3241 613.2870 614.4886 615.7690 619.8184 622.9142 643.8102 660.0515 705.1657 706.3946 709.2168 729.9699 763.5641 768.7890 785.7131 814.3811 817.0132 853.8958 858.2041 863.8403 882.1329 885.6334 908.6405 930.2147 938.8792 943.1922 964.4312 981.0249 984.6589 988.2305 989.6017 990.3453 990.8515 995.6949 997.9010 999.3605 1003.6926 1028.3772 1031.9742 1032.7302 1049.7005 1084.0360 1084.3885 1089.3295 1090.8656 1116.9640 1136.7002 1143.0357 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