Gaussian 09 GINC-KIMIK2079 CBGUSER 000289505 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.19019999999983 0 1 AuxInfo=1/0/N:16,22,13,20,11,18,10,9,19,17,21,12,8,5,6,14,15,7,2,3,4,1/CRV:4.3,6.3,9.3,10.3,11.3,12.3,16.3,17.3,19.1,20.1/rA:42OO1O1OCCCCCCCC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s8;s11;s1s2s6;s1s3s7;s7;s12s13;s12;s17;s18;s4s19s20;s4;s5;s6;s8;s9;s9;s10;s10;s11;s11;s13;s13;s16;s16;s16;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19768.inp" -scrdir="/scratch/" chk=000289505.chk nprocshared=4 mem=3GB #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 000289505 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 16 16 16 17 18 18 19 19 20 20 22 22 22 14 15 14 15 21 22 6 8 11 23 7 14 24 9 15 16 10 12 25 10 26 27 28 29 13 30 31 17 18 17 32 33 34 35 36 19 20 37 21 38 21 39 40 41 42 1.4174 1.4242 1.1931 1.1911 1.3778 1.4478 1.5488 1.5456 1.5375 1.1221 1.5531 1.526 1.1163 1.5312 1.5443 1.5354 1.5399 1.5117 1.1252 1.527 1.1123 1.1104 1.1084 1.1083 1.5312 1.1085 1.1101 1.4142 1.4004 1.5048 1.1118 1.1126 1.0981 1.0988 1.0976 1.3976 1.3973 1.092 1.4064 1.0878 1.3991 1.0833 1.0937 1.0981 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 21 6 6 6 8 8 11 5 5 5 7 7 14 6 6 6 9 9 15 5 5 5 10 10 12 7 7 7 10 10 26 8 8 8 9 9 28 5 5 5 13 13 30 8 8 17 11 11 11 17 17 32 1 1 2 1 1 3 7 7 7 34 34 35 12 12 13 12 12 20 17 17 21 18 18 21 4 4 19 4 4 4 40 40 41 1 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 22 8 11 23 11 23 23 7 14 24 14 24 24 9 15 16 15 16 16 10 12 25 12 25 25 10 26 27 26 27 27 9 28 29 28 29 29 13 30 31 30 31 31 17 18 18 17 32 33 32 33 33 2 6 6 3 7 7 34 35 36 35 36 36 13 19 19 20 37 37 21 38 38 21 39 39 19 20 20 40 41 42 41 42 42 110.6745 117.8445 113.2841 110.6473 108.1183 109.5876 106.8827 108.1158 116.525 106.8797 109.0454 103.4404 109.7934 110.9834 115.7425 102.5347 110.2928 111.9399 109.7453 105.9928 108.2828 112.639 107.2106 114.5734 107.637 106.1215 113.5467 108.7906 109.4606 108.8687 109.9998 105.8801 111.5801 109.6039 110.2796 110.3146 109.6388 105.2353 112.4998 109.0348 110.1405 109.6893 109.6761 105.5634 120.7547 120.1079 119.0593 114.5229 109.0492 109.7662 109.5466 108.5924 104.9263 118.7808 108.5202 132.6659 118.3662 108.0563 133.5406 111.2212 111.5869 112.6315 106.9477 107.1208 107.0195 122.6115 119.9837 117.401 121.8842 119.6747 118.4409 119.4218 121.6204 118.9569 118.0464 120.0987 121.8541 112.6951 125.7147 121.5902 110.3555 101.7595 110.3562 110.9576 111.9793 110.9895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 15 15 14 14 22 22 21 21 21 8 8 8 11 11 11 23 23 23 6 6 6 11 11 11 23 23 23 6 6 6 8 8 8 23 23 23 5 5 5 14 14 14 24 24 24 5 5 7 7 24 24 6 6 6 15 15 15 16 16 16 6 6 9 9 16 16 6 6 6 9 9 9 15 15 15 5 5 5 12 12 12 25 25 25 5 5 10 10 25 25 7 7 7 26 26 26 27 27 27 5 5 5 30 30 30 31 31 31 8 8 18 18 8 8 17 17 11 11 32 32 33 33 12 12 13 13 12 12 37 37 17 17 38 38 18 18 39 39 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 14 14 15 15 21 21 22 22 22 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 2 6 3 7 19 20 40 41 42 7 14 24 7 14 24 7 14 24 10 12 25 10 12 25 10 12 25 13 30 31 13 30 31 13 30 31 9 15 16 9 15 16 9 15 16 1 2 1 2 1 2 10 26 27 10 26 27 10 26 27 1 3 1 3 1 3 34 35 36 34 35 36 34 35 36 9 28 29 9 28 29 9 28 29 17 18 17 18 17 18 8 28 29 8 28 29 8 28 29 17 32 33 17 32 33 17 32 33 13 19 13 19 20 37 20 37 12 19 12 19 12 19 21 38 21 38 21 39 21 39 4 20 4 20 4 19 4 19 173.454 -8.3754 173.0677 -8.8473 179.0137 -0.9816 -61.7927 -179.6268 62.5019 39.8373 154.8568 -85.1007 163.3543 -81.6262 38.4163 -78.4221 36.5974 156.6399 -55.0847 72.6729 -170.9585 -179.1813 -51.4238 64.9449 63.8889 -168.3536 -51.9849 -66.3642 171.7196 56.3256 59.2593 -62.6568 -178.0508 175.4107 53.4945 -61.8995 -30.5878 91.5619 -155.9102 -147.5203 -25.3706 87.1572 93.9701 -143.8802 -31.3523 -101.8764 75.9429 21.6521 -160.5287 139.3332 -42.8476 37.9157 -83.4775 161.2599 -79.0838 159.523 44.2605 163.5182 42.125 -73.1375 21.6651 -160.6597 146.3616 -35.9633 -94.0129 83.6623 66.0896 -174.5746 -54.1775 -62.5722 56.7636 177.1606 176.3745 -64.2897 56.1074 63.4828 -59.0096 -174.4132 -63.1609 174.3466 58.943 179.079 56.5865 -58.8171 24.1464 -159.0967 148.5111 -34.732 -92.8708 83.8861 -55.451 66.633 -177.9232 65.8986 -172.0175 -56.5737 -178.4997 -56.4157 59.0281 -37.9674 -161.0997 84.4666 83.5768 -39.5555 -153.9893 -160.918 75.9497 -38.484 -2.5664 178.1656 -179.3569 1.3751 -178.1349 1.7279 -1.3231 178.5396 9.3812 -171.3329 132.2453 -48.4689 -113.6874 65.5984 -0.6274 179.7219 -179.9329 0.4165 0.4949 -179.8195 -179.3694 0.3161 179.789 -0.2154 -0.551 179.4446 -179.7169 0.2882 0.6033 -179.3916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13307 LenP2D= 43132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.97D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00368 0.00506 0.00543 0.00642 0.00827 0.00983 0.01060 0.01256 0.01538 0.01601 0.01981 0.02014 0.02042 0.02059 0.02068 0.02096 0.02109 0.02113 0.02605 0.02974 0.03276 0.03386 0.03803 0.03979 0.04143 0.04240 0.04430 0.04650 0.04788 0.04936 0.05121 0.05409 0.05486 0.05549 0.05683 0.05778 0.05883 0.06637 0.07013 0.07442 0.07901 0.08145 0.08246 0.08423 0.08434 0.08851 0.09667 0.09928 0.10006 0.10597 0.11558 0.12266 0.13490 0.15380 0.15873 0.15991 0.16000 0.16000 0.16001 0.16013 0.16028 0.16058 0.16340 0.18012 0.18902 0.21229 0.22555 0.23095 0.23355 0.23684 0.24659 0.24770 0.24980 0.25264 0.26415 0.26787 0.27192 0.27463 0.27658 0.28200 0.28526 0.28545 0.29003 0.29234 0.29825 0.31101 0.31129 0.31437 0.31823 0.32208 0.32338 0.32414 0.32532 0.32550 0.32586 0.32755 0.32773 0.32983 0.33818 0.33894 0.33912 0.33983 0.34401 0.34476 0.34791 0.35104 0.35794 0.36315 0.38688 0.39554 0.39898 0.41438 0.44331 0.45421 0.45745 0.47483 0.50843 0.94248 1.08351 RFO step: Lambda=-2.28929171D-07. 1 2 0.00056548 0.00000019 0.00000026 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.74763 2.74384 2.33167 2.32950 2.65431 2.76746 2.97671 2.93500 2.92271 2.09820 2.94837 2.88189 2.08187 2.91877 2.90805 2.95161 2.92941 2.90535 2.10193 2.91174 2.09041 2.09018 2.09497 2.08773 2.91916 2.09316 2.08856 2.70205 2.67614 2.88781 2.09102 2.09669 2.08711 2.08643 2.08869 2.66810 2.66707 2.07046 2.66976 2.07093 2.67600 2.06716 2.09295 2.07838 2.09310 1.89721 2.04964 1.95622 1.94808 1.88264 1.91940 1.86202 1.89196 2.00623 1.87116 1.91287 1.79895 1.94424 1.92534 2.01612 1.77846 1.92095 1.96801 1.91656 1.85368 1.90808 1.95224 1.84007 2.01534 1.86711 1.87028 1.97629 1.88469 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2.66801 2.66711 2.07046 2.66983 2.07097 2.67598 2.06723 2.09299 2.07840 2.09314 1.89720 2.04940 1.95615 1.94784 1.88284 1.91945 1.86205 1.89203 2.00650 1.87111 1.91286 1.79900 1.94415 1.92515 2.01597 1.77851 1.92109 1.96776 1.91676 1.85366 1.90797 1.95234 1.84010 2.01520 1.86731 1.87022 1.97625 1.88477 1.89191 1.90983 1.92507 1.87278 1.95318 1.88870 1.94240 1.91582 1.91264 1.84792 1.95234 1.87667 1.93587 1.91240 1.91486 1.86938 2.11103 2.11123 2.05897 1.98959 1.90929 1.91454 1.90936 1.89982 1.83484 2.10849 1.88562 2.28707 2.11371 1.88957 2.27864 1.90760 1.92672 1.95694 1.89225 1.89119 1.88772 2.13272 2.08876 2.06158 2.13952 2.08660 2.05704 2.11875 2.10236 2.06206 2.07297 2.08907 2.12114 2.01668 2.17912 2.08738 1.94369 1.83496 1.94409 1.91413 1.91186 1.91368 3.02145 -0.18105 3.00715 -0.18308 3.12629 -0.01094 -1.06303 -3.13479 1.07697 0.78479 2.77301 -1.42057 2.94653 -1.34844 0.74117 -1.26000 0.72821 2.81782 -0.98388 1.27042 -2.98586 3.12177 -0.90711 1.11978 1.07334 -2.95555 -0.92865 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Displacement| 0.000212 0.000021 0.002677 0.000565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.782415e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 16 16 16 17 18 18 19 19 20 20 22 22 22 14 15 14 15 21 22 6 8 11 23 7 14 24 9 15 16 10 12 25 10 26 27 28 29 13 30 31 17 18 17 32 33 34 35 36 19 20 37 21 38 21 39 40 41 42 1.454 1.452 1.2339 1.2327 1.4046 1.4645 1.5752 1.5531 1.5466 1.1103 1.5602 1.525 1.1017 1.5445 1.5389 1.5619 1.5502 1.5374 1.1123 1.5408 1.1062 1.1061 1.1086 1.1048 1.5448 1.1077 1.1052 1.4299 1.4162 1.5282 1.1065 1.1095 1.1045 1.1041 1.1053 1.4119 1.4114 1.0956 1.4128 1.0959 1.4161 1.0939 1.1075 1.0998 1.1076 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 21 6 6 6 8 8 11 5 5 5 7 7 14 6 6 6 9 9 15 5 5 5 10 10 12 7 7 7 10 10 26 8 8 8 9 9 28 5 5 5 13 13 30 8 8 17 11 11 11 17 17 32 1 1 2 1 1 3 7 7 7 34 34 35 12 12 13 12 12 20 17 17 21 18 18 21 4 4 19 4 4 4 40 40 41 1 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 22 8 11 23 11 23 23 7 14 24 14 24 24 9 15 16 15 16 16 10 12 25 12 25 25 10 26 27 26 27 27 9 28 29 28 29 29 13 30 31 30 31 31 17 18 18 17 32 33 32 33 33 2 6 6 3 7 7 34 35 36 35 36 36 13 19 19 20 37 37 21 38 38 21 39 39 19 20 20 40 41 42 41 42 42 108.7024 117.4357 112.0834 111.6169 107.8673 109.9736 106.6861 108.4011 114.9486 107.2095 109.5992 103.072 111.397 110.3136 115.5149 101.898 110.0621 112.7587 109.8106 106.208 109.325 111.8551 105.4284 115.4704 106.9773 107.1592 113.2332 107.9847 108.3977 109.4233 110.2968 107.309 111.9203 108.2146 111.2833 109.7608 109.5921 105.8754 111.8665 107.5203 110.9249 109.5644 109.7124 107.1079 120.9585 120.9617 117.9682 113.9907 109.3945 109.6983 109.3945 108.8549 105.1306 120.8122 108.0439 131.0273 121.089 108.2632 130.5756 109.2893 110.3892 112.1249 108.4215 108.3595 108.1638 122.2008 119.6781 118.1142 122.5884 119.5492 117.8611 121.3945 120.4525 118.1519 118.77 119.6932 121.5362 115.5406 124.8591 119.5998 111.3704 105.1317 111.3906 109.6694 109.5418 109.6437 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 15 15 14 14 22 22 21 21 21 8 8 8 11 11 11 23 23 23 6 6 6 11 11 11 23 23 23 6 6 6 8 8 8 23 23 23 5 5 5 14 14 14 24 24 24 5 5 7 7 24 24 6 6 6 15 15 15 16 16 16 6 6 9 9 16 16 6 6 6 9 9 9 15 15 15 5 5 5 12 12 12 25 25 25 5 5 10 10 25 25 7 7 7 26 26 26 27 27 27 5 5 5 30 30 30 31 31 31 8 8 18 18 8 8 17 17 11 11 32 32 33 33 12 12 13 13 12 12 37 37 17 17 38 38 18 18 39 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 14 14 15 15 21 21 22 22 22 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 2 6 3 7 19 20 40 41 42 7 14 24 7 14 24 7 14 24 10 12 25 10 12 25 10 12 25 13 30 31 13 30 31 13 30 31 9 15 16 9 15 16 9 15 16 1 2 1 2 1 2 10 26 27 10 26 27 10 26 27 1 3 1 3 1 3 34 35 36 34 35 36 34 35 36 9 28 29 9 28 29 9 28 29 17 18 17 18 17 18 8 28 29 8 28 29 8 28 29 17 32 33 17 32 33 17 32 33 13 19 13 19 20 37 20 37 12 19 12 19 12 19 21 38 21 38 21 39 21 39 4 20 4 20 4 19 4 173.1175 -10.3946 172.309 -10.4702 179.1064 -0.639 -60.9066 -179.6075 61.7117 44.9886 158.8947 -81.3652 168.8574 -77.2365 42.5036 -72.1632 41.7429 161.483 -56.3706 72.8026 -171.0649 178.8466 -51.9802 64.1523 61.4868 -169.34 -53.2075 -63.584 176.0799 59.2739 61.4668 -58.8693 -175.6753 177.7543 57.4182 -59.3877 -37.2366 85.354 -162.2734 -153.5331 -30.9425 81.4301 88.1884 -149.221 -36.8484 -95.3199 80.6809 26.3645 -157.6347 145.3983 -38.6009 41.3654 -79.9561 164.0909 -75.2482 163.4303 47.4773 166.532 45.2105 -70.7425 26.1128 -157.021 150.5679 -32.5659 -89.1219 87.7444 66.4109 -174.4284 -53.7567 -61.8303 57.3305 178.0022 175.967 -64.8723 55.7994 61.5994 -59.4706 -175.3986 -65.5577 173.3723 57.4443 175.2919 54.2218 -61.7062 24.4343 -159.4846 150.3074 -33.6115 -90.6424 85.4387 -53.9978 66.1733 -177.9527 66.5104 -173.3185 -57.4446 -175.6643 -55.4932 60.3808 -40.7427 -163.5633 81.6045 78.3931 -44.4275 -159.2597 -164.2867 72.8927 -41.9395 -4.4213 176.5504 179.3834 0.3551 -176.5398 3.0428 -0.3446 179.238 12.4303 -168.5269 135.2509 -45.7063 -110.3785 68.6643 -0.1969 -179.8288 -179.2647 1.1033 0.1619 179.8808 -179.4274 0.2915 -179.7511 0.0086 -0.111 179.6487 179.748 0.0122 0.0345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.19019999999983 AuxInfo=1/0/N:16,22,13,20,11,18,10,9,19,17,21,12,8,5,6,14,15,7,2,3,4,1/CRV:4.3,6.3,9.3,10.3,11.3,12.3,16.3,17.3,19.1,20.1/rA:42OO1O1OCCCCCCCC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s8;s11;s1s2s6;s1s3s7;s7;s12s13;s12;s17;s18;s4s19s20;s4;s5;s6;s8;s9;s9;s10;s10;s11;s11;s13;s13;s16;s16;s16;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.249626 0.000000 2.249186 4.464507 0.000000 9.003040 8.560504 9.442549 0.000000 3.272285 3.175966 4.305828 6.421830 0.000000 2.389920 2.493953 3.579661 6.641730 1.548804 0.000000 2.403475 3.579956 2.517468 7.034018 2.638043 1.553070 0.000000 4.368253 4.677124 4.713835 5.677579 1.545626 2.584628 3.009734 0.000000 3.687253 4.928271 3.066442 6.538782 2.999816 2.611974 1.531221 2.536280 0.000000 4.142622 5.166308 3.739302 6.504191 2.500746 2.958936 2.558195 1.539939 1.526955 0.000000 4.318044 3.355459 5.731458 6.128760 1.537473 2.538098 3.947830 2.519151 4.395330 3.865806 0.000000 5.401147 5.413140 5.786520 4.166679 2.544219 3.208512 3.652734 1.511720 3.098006 2.567665 2.917132 0.000000 5.285536 4.230820 6.585138 4.793210 2.551505 3.095856 4.386224 2.998967 4.711997 4.404092 1.531198 2.560910 0.000000 1.417400 1.193076 3.437876 8.041572 2.469806 1.525985 2.417100 3.830972 3.765406 4.098695 3.164114 4.653630 4.036462 0.000000 1.424210 3.443961 1.191055 8.543791 3.311005 2.416191 1.544308 3.926461 2.548838 3.262024 4.670037 4.924871 5.470367 2.337268 0.000000 3.177123 4.138154 3.227180 7.121208 3.918088 2.534501 1.535445 4.283771 2.508150 3.873382 4.972042 4.517405 5.066541 3.165404 2.459489 0.000000 5.776720 5.235284 6.597374 3.616724 2.890681 3.418790 4.269253 2.543973 4.136470 3.822097 2.553756 1.414217 1.504795 4.735491 5.581789 4.902217 0.000000 6.405023 6.680473 6.378289 3.703163 3.824000 4.324376 4.360722 2.523965 3.391744 2.964639 4.313907 1.400416 3.827495 5.823921 5.678833 5.042038 2.425919 0.000000 7.002726 6.375034 7.760785 2.317672 4.273631 4.613567 5.334519 3.824149 5.118908 4.956051 3.826980 2.434911 2.480608 5.933308 6.754473 5.684267 1.397590 2.793056 0.000000 7.540596 7.623623 7.580070 2.471132 4.967945 5.334693 5.417744 3.822446 4.543131 4.333484 5.190086 2.445577 4.329795 6.848477 6.842748 5.815306 2.825964 1.397312 2.448865 0.000000 7.781085 7.469202 8.181843 1.377821 5.124288 5.431305 5.816930 4.306368 5.272385 5.145443 4.970769 2.795251 3.780540 6.872966 7.295785 6.085628 2.421219 2.397581 1.406391 1.399104 0.000000 10.017726 9.789662 10.194535 1.447761 7.509843 7.714738 7.888485 6.574087 7.188430 7.180505 7.383134 5.090614 6.132584 9.173149 9.400971 7.916733 4.836507 4.268464 3.658732 2.874451 2.420289 0.000000 2.976552 3.147740 4.002704 7.475976 1.122056 2.176850 3.031229 2.157611 3.417401 2.730013 2.166946 3.471751 3.501209 2.499723 3.170611 4.454546 3.941633 4.657761 5.337374 5.898494 6.157725 8.529856 0.000000 3.265407 2.826945 4.493860 5.936349 2.184788 1.116305 2.198256 3.040400 3.153746 3.644119 2.613894 3.133882 2.608042 2.189698 3.327128 2.581284 2.953927 4.228370 3.943362 4.988751 4.846402 7.077449 3.071398 0.000000 5.074693 5.293681 5.416936 6.066308 2.164293 3.521837 4.032201 1.125187 3.489475 2.165049 2.768737 2.120372 3.411048 4.568332 4.733667 5.378050 3.044005 2.956536 4.266792 4.214396 4.722374 6.927556 2.397085 4.018573 0.000000 4.535036 5.490928 4.046619 5.650212 3.482758 3.050472 2.163083 2.818669 1.112255 2.160372 4.651523 2.793764 4.601326 4.393290 3.474247 2.596060 3.762481 2.788153 4.494181 3.721949 4.461665 6.219963 4.154170 3.213622 3.820427 0.000000 4.031109 5.639897 2.742475 7.382418 3.981607 3.530025 2.170343 3.498967 1.110353 2.173528 5.439196 4.111897 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8.267289 6.814686 7.696186 8.605969 6.595933 6.934709 7.876795 9.212985 9.508914 4.732779 4.504913 2.394587 0.000000 11.069709 10.519514 11.381257 2.048222 8.521425 8.689116 9.045803 7.665874 8.409822 8.356046 8.275971 6.142137 6.943946 10.065649 10.543975 9.127444 5.733553 5.366942 4.431250 3.964510 3.329005 1.099830 9.551955 7.940156 8.010561 7.464631 9.160054 9.419994 8.085216 8.485367 9.118077 6.934004 7.119074 8.162931 9.674149 9.790280 6.039459 4.481746 3.692671 1.804518 0.000000 9.974331 9.747614 10.020669 2.134186 7.648878 7.682472 7.778747 6.680792 7.009491 7.102197 7.719174 5.223504 6.534577 9.128038 9.281632 7.800393 5.154122 4.234491 4.097838 2.880525 2.779838 1.107623 8.655548 7.015338 7.157017 6.004880 7.647772 8.195606 6.767389 8.026617 8.618601 6.808774 6.686933 6.848251 8.218082 8.568472 4.742981 4.520139 2.390564 1.809463 1.804299 0.000000 0.5887507 0.1698426 0.1529973 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= 248 250 250 250 250 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13252 LenP2D= 42858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.15D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 250 250 250 250 251 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -997.076821337042 -996.991291718504 0.085529618538 -997.372189708430 -0.380897989926 -997.313498062659 0.058691645771 -997.467371767071 -0.153873704411 -997.531728242760 -0.064356475690 -997.532403178157 -0.000674935397 -997.532840607130 -0.000437428973 -997.532860124140 -0.000019517010 -997.533380108463 -0.000519984323 -997.533382886015 -0.000002777552 -997.533381045304 0.000001840711 -997.533383919272 -0.000002873969 -997.533384042804 -0.000000123531 -997.533384045411 -0.000000002607 -997.533384045702 -0.000000000291 -997.533384045693 0.000000000009 -997.533384045743 -0.000000000050 -997.533384046 18 9.937175848574e+02 -6.076643277729e+03 2.210175991027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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. -2.52377471e+00 9.01620683e-01 5.49294135e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012959909 -0.001917038 0.001637674 0.008887762 -0.071231868 -0.011185876 0.034064344 0.062177089 0.016158723 -0.008828353 -0.005043177 -0.006103054 0.001961152 -0.004271576 0.015439320 -0.006512247 -0.000828977 -0.012042974 0.003985319 0.002544913 0.004292293 0.007752576 -0.001092027 0.013437438 -0.006369486 0.011362129 -0.002464837 -0.002845044 0.006308779 0.009449711 0.007805028 -0.011101495 0.004352515 0.003838990 0.000066740 0.000432590 0.002663295 -0.011472927 -0.004895791 -0.017296598 0.050707180 0.001885874 -0.035070060 -0.044333717 -0.011061689 0.000881501 0.002769540 -0.011447691 -0.001548658 -0.004455796 -0.001864855 0.000743936 0.006673227 0.002504787 0.002539908 0.007262608 0.004403936 -0.002383513 0.004028862 0.001339033 0.000510133 -0.012911330 -0.005434079 -0.004929987 -0.011065468 -0.006570312 -0.005736073 0.000910445 -0.003481326 0.006740140 0.001132691 0.005222514 0.005245191 0.000345234 -0.006453256 0.003307912 -0.001657892 0.000912112 0.000793172 -0.002808081 -0.000774339 0.000205286 -0.001754297 0.000006744 0.002470774 -0.000037919 -0.000994874 -0.000191744 0.003035274 0.000216424 -0.001611377 0.001242078 0.000400274 0.001659047 0.002237281 -0.001417921 -0.000569631 -0.000365900 0.001400699 -0.005139316 -0.001362158 0.001247327 0.001838852 0.003973961 0.001250558 0.003771277 -0.004105857 -0.002148950 0.000055934 0.001800858 0.000551974 -0.001979754 -0.003342151 -0.002036331 -0.004546764 0.005557749 0.000066475 -0.004080532 0.005426211 0.006405831 -0.005202519 0.006483115 0.000043098 0.000160217 0.009113687 -0.002679772 0.071231868 0.012554090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -997.548482907888 -997.548526078261 -0.000043170372 -997.548523044979 0.000003033282 -997.548526477493 -0.000003432514 -997.548526572603 -0.000000095110 -997.548526584751 -0.000000012148 -997.548526586594 -0.000000001843 -997.548526586650 -0.000000000056 -997.548526586677 -0.000000000027 -997.548526587 9 9.927005418194e+02 -6.036072746205e+03 2.190518683080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.827786 -18.796824 -18.789073 -18.788463 -10.048808 -10.046892 -9.968267 -9.956079 -9.955693 -9.943274 -9.930087 -9.921594 -9.921013 -9.914824 -9.914130 -9.911811 -9.911671 -9.911358 -9.908607 -9.907830 -9.905050 -9.903495 -1.038255 -0.996146 -0.972206 -0.954173 -0.808673 -0.784549 -0.748312 -0.726593 -0.703481 -0.688159 -0.665916 -0.652353 -0.628865 -0.612856 -0.595290 -0.570425 -0.562039 -0.547537 -0.535490 -0.499144 -0.493305 -0.475208 -0.457007 -0.446729 -0.441828 -0.433257 -0.418625 -0.417728 -0.412261 -0.411652 -0.401396 -0.398734 -0.396977 -0.384626 -0.381635 -0.377333 -0.369943 -0.361160 -0.356847 -0.352779 -0.349151 -0.344266 -0.342698 -0.338682 -0.329942 -0.323229 -0.312237 -0.308207 -0.291113 -0.288922 -0.286875 -0.282254 -0.275841 -0.270313 -0.252607 -0.237379 -0.224555 -0.195149 -0.086250 -0.059007 -0.046541 -0.030444 0.037524 0.040709 0.064249 0.069120 0.079120 0.085308 0.087501 0.087661 0.094728 0.100195 0.109360 0.113543 0.115988 0.119301 0.128288 0.136490 0.141574 0.144585 0.146741 0.150851 0.154816 0.158551 0.162640 0.163505 0.166541 0.171159 0.176484 0.179408 0.190501 0.192118 0.194351 0.200345 0.204478 0.211592 0.216581 0.217759 0.226101 0.227816 0.238698 0.244739 0.254488 0.258771 0.265189 0.267570 0.281699 0.284130 0.289958 0.298426 0.303739 0.307809 0.312427 0.317532 0.323211 0.328148 0.338797 0.352792 0.359417 0.362316 0.368273 0.371200 0.376071 0.377787 0.386823 0.388961 0.393153 0.402658 0.411838 0.413883 0.426591 0.430765 0.434657 0.444703 0.449583 0.462847 0.465640 0.478090 0.483522 0.489667 0.496896 0.504396 0.513170 0.523783 0.530776 0.537866 0.542842 0.552659 0.567040 0.570415 0.589326 0.606605 0.608958 0.626535 0.644818 0.666248 0.696158 0.709209 0.727274 0.732779 0.745231 0.760955 0.769726 0.773346 0.789652 0.795808 0.801857 0.828055 0.835154 0.846963 0.856597 0.864953 0.881363 0.888632 0.915022 0.923566 0.938657 0.943861 0.955700 0.965967 0.987013 1.002317 1.004897 1.035506 1.040813 1.049005 1.057287 1.060156 1.082708 1.087405 1.092733 1.096214 1.119371 1.121746 1.126457 1.150980 1.174502 1.181168 1.195446 1.210289 1.221582 1.243786 1.271381 1.282554 1.288180 1.336594 1.369902 1.428198 1.442709 1.486117 1.504969 1.517085 1.674677 1.711914 1.747239 1.788452 22.311104 22.388547 22.460568 22.507435 22.514367 22.558557 22.578646 22.601516 22.613229 22.634428 22.644162 22.677343 22.690060 22.700084 22.703898 22.728285 22.738814 22.802483 41.493536 41.523474 41.542305 41.556046 29.114527 29.116488 29.116331 29.116264 15.955392 15.955400 15.956554 15.958327 15.957472 15.954962 15.957688 15.957321 15.954662 15.953984 15.955807 15.956609 15.954238 15.953921 15.956924 15.956661 15.956878 15.952918 2.459403 2.700548 2.538942 2.829546 1.383528 1.514038 1.452901 1.427393 1.555060 1.617952 1.580960 1.501305 1.617885 1.871086 1.474437 1.500803 1.598971 1.475372 1.403337 1.498640 1.447769 1.378919 1.219730 1.294315 1.309131 1.351392 1.739074 1.187666 1.357547 1.513123 1.587942 1.628561 1.398542 1.355996 1.496822 1.379056 1.542208 1.323141 1.431017 1.433152 1.358807 1.441514 1.353253 1.434066 1.638674 1.312772 1.292001 1.411881 1.590871 2.130637 1.996747 1.604544 1.724460 1.533788 2.143531 2.480655 1.181856 1.673677 2.226186 2.360175 1.363612 1.617145 1.897929 2.031276 1.157231 1.332344 1.313712 1.438527 1.748301 1.304477 1.514747 1.308034 1.327102 1.358197 1.580606 1.241868 1.262136 1.293868 1.568122 1.371371 1.365762 1.468036 1.372295 1.359070 1.205804 1.516163 1.345278 1.832269 1.440950 1.451398 1.535447 1.519504 1.548520 1.288439 1.542496 1.636791 1.398566 1.585780 1.125301 1.596274 1.277474 1.559071 1.379936 1.585444 1.439576 1.504206 1.757919 1.601994 1.998060 2.077819 1.904745 1.706336 1.461921 1.506824 1.884801 1.764398 2.013548 1.756597 1.834224 1.725614 2.029066 2.113605 1.855599 1.890120 1.880800 2.118501 1.951952 1.829702 2.364349 1.656334 1.963554 2.279248 2.096939 1.878732 2.043585 2.183846 2.199255 2.161836 2.097310 2.536402 2.110550 2.279995 2.299788 2.433436 2.440439 2.114654 2.096695 2.106651 2.079707 2.334016 2.151498 2.212181 2.642915 2.774420 2.426285 2.051924 1.921726 2.504984 2.457218 2.371537 2.478078 2.462103 2.351802 2.540046 2.657811 2.480722 2.355174 2.458776 2.448609 2.460237 2.547806 2.755305 2.608245 2.718640 2.864649 2.898956 2.803401 2.773673 3.015999 2.813445 2.858018 2.991667 2.894548 2.836471 2.523195 2.900580 2.859185 2.981829 3.065865 2.805479 2.745381 2.986578 2.943014 2.765947 2.946384 2.741677 2.901035 2.783919 2.877641 2.952214 3.007523 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0.88941 0.90924 0.16135 0.17257 0.19229 1.17469 0.81373 0.80406 0.29994 0.85096 0.84984 0.71507 0.14885 0.05413 0.15093 1.17471 0.81376 0.80433 0.29593 0.89955 0.78423 0.72950 0.13539 0.07111 0.14383 1.17425 0.81421 0.72327 0.73440 0.93510 0.93339 0.83678 0.23380 0.22154 0.12219 1.17440 0.81382 0.75051 0.44542 0.89265 0.88920 0.79684 -0.08425 -0.08527 0.11877 1.17436 0.81396 0.74732 0.57373 0.89512 0.92262 0.80261 0.06134 0.17011 0.24326 1.17430 0.81398 0.74318 0.58717 0.90048 0.91198 0.82969 0.11297 0.21606 0.24176 1.17430 0.81408 0.74243 0.55294 0.90910 0.90381 0.82818 0.11622 0.12708 0.23883 1.17447 0.81397 0.77480 0.32700 0.77554 0.94800 0.80657 -0.01825 -0.06598 0.14538 1.17435 0.81432 0.74833 0.68632 0.84977 0.81744 0.96786 0.15521 0.12307 0.19870 0.51698 0.24219 0.51348 0.18429 0.51330 0.25918 0.51280 0.25905 0.51035 0.26102 0.51301 0.26076 0.51624 0.27711 0.51356 0.26552 0.51240 0.23586 0.51207 0.25206 0.51270 0.25107 0.50873 0.25754 0.50849 0.25182 0.50993 0.25375 0.51863 0.25418 0.51213 0.22731 0.51576 0.24203 0.51178 0.26734 0.51293 0.24091 0.51195 0.26848 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 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.194380 -0.159156 -0.158170 -0.265408 -0.118631 -0.359574 0.178494 -0.190776 -0.461650 -0.481324 -0.493420 0.272558 -0.584461 0.137785 0.147650 -0.728919 0.287925 -0.404430 -0.531578 -0.406962 0.318497 -0.535375 0.240826 0.302230 0.227520 0.228156 0.228631 0.226226 0.206649 0.220924 0.251734 0.235868 0.236234 0.233729 0.239685 0.236327 0.227190 0.260559 0.242208 0.220878 0.246156 0.219576 0.00000 -2.42932748e+00 1.03421343e+00 7.08301689e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1747 2.6287 0.1800 6.7134 -148.6468 -131.0310 -125.5630 -6.5033 0.7146 -5.6365 -13.5665 4.0493 9.5173 -6.5033 0.7146 -5.6365 -241.0498 4.2287 6.8086 -49.8309 55.0350 -17.2374 19.8213 3.2254 9.9033 -14.3123 -6759.8607 -1714.8136 -865.2636 -353.2285 79.5888 67.4126 -28.3228 -22.0430 -10.4702 -1523.6155 -1274.0816 -425.1328 -105.9581 11.7284 13.2867 0 -997.5485266 8.121E-9 4.913E-5 -10.0863938,3.0105204,7.0758734,-4.8350275,0.5312944,-4.1905702 C01 [X(C18H20O4)] -2.4293275 1.0342134 0.0708302 @ 0.000124584 0.000232639 0.000041087 0.000007768 0.000068552 0.000010937 0.000003575 0.000108882 0.000023694 0.000026548 -0.000018412 0.000011769 0.000021102 -0.000014573 0.000018480 -0.000018205 0.000078378 0.000053200 -0.000031678 0.000005291 -0.000122457 0.000041207 -0.000027753 0.000019707 -0.000002868 -0.000029641 0.000037438 -0.000025247 0.000009893 -0.000006109 -0.000024080 -0.000011140 -0.000021227 -0.000028653 0.000055117 -0.000004116 0.000036515 0.000021634 0.000022095 -0.000192769 -0.000226784 -0.000041094 0.000059347 -0.000221024 0.000008382 -0.000003400 -0.000015038 0.000082298 -0.000051832 -0.000040926 -0.000040588 0.000028668 -0.000003232 0.000001880 0.000069960 0.000014191 0.000036758 0.000004521 -0.000029863 -0.000004681 -0.000065370 0.000012230 -0.000026765 0.000009332 0.000002319 -0.000009348 -0.000012727 0.000000418 0.000007732 0.000007660 -0.000013164 -0.000015508 -0.000010446 -0.000001689 -0.000014135 -0.000010385 0.000006775 -0.000008458 -0.000001451 0.000009070 -0.000001697 0.000016951 -0.000013126 0.000019216 0.000012761 -0.000002076 -0.000018046 -0.000001366 0.000002803 0.000009256 0.000006868 0.000011184 0.000000586 0.000002784 -0.000003357 -0.000005802 0.000006646 0.000004335 -0.000008642 -0.000004245 0.000003648 -0.000011982 0.000007631 0.000008249 -0.000006506 0.000013470 -0.000008340 -0.000005386 -0.000004947 0.000006114 -0.000006956 -0.000011017 -0.000009781 -0.000008323 -0.000020931 0.000018963 -0.000009703 0.000005420 0.000002228 0.000009830 -0.000002421 -0.000003056 -0.000009454 0.000010722 0.000010061 -0.000007363 280.19019999999983 AuxInfo=1/0/N:16,22,13,20,11,18,10,9,19,17,21,12,8,5,6,14,15,7,2,3,4,1/CRV:4.3,6.3,9.3,10.3,11.3,12.3,16.3,17.3,19.1,20.1/rA:42OO1O1OCCCCCCCC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s8;s11;s1s2s6;s1s3s7;s7;s12s13;s12;s17;s18;s4s19s20;s4;s5;s6;s8;s9;s9;s10;s10;s11;s11;s13;s13;s16;s16;s16;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000289505 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.19019999999983 0 1 AuxInfo=1/0/N:16,22,13,20,11,18,10,9,19,17,21,12,8,5,6,14,15,7,2,3,4,1/CRV:4.3,6.3,9.3,10.3,11.3,12.3,16.3,17.3,19.1,20.1/rA:42OO1O1OCCCCCCCC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s8;s11;s1s2s6;s1s3s7;s7;s12s13;s12;s17;s18;s4s19s20;s4;s5;s6;s8;s9;s9;s10;s10;s11;s11;s13;s13;s16;s16;s16;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20413.inp" -scrdir="/scratch/" chk=000289505-Freq.chk nprocshared=4 mem=3GB #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 000289505 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000259 0.000060 0.006170 0.001962 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.053563e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1855.3049577152 260 608 260 80 80 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 42 42 42 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 0 280.19019999999983 AuxInfo=1/0/N:16,22,13,20,11,18,10,9,19,17,21,12,8,5,6,14,15,7,2,3,4,1/CRV:4.3,6.3,9.3,10.3,11.3,12.3,16.3,17.3,19.1,20.1/rA:42OO1O1OCCCCCCCC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s8;s11;s1s2s6;s1s3s7;s7;s12s13;s12;s17;s18;s4s19s20;s4;s5;s6;s8;s9;s9;s10;s10;s11;s11;s13;s13;s16;s16;s16;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339744 0.000000 2.340147 4.622908 0.000000 9.158033 8.534840 9.640242 0.000000 3.243722 3.243858 4.208913 6.534189 0.000000 2.411107 2.513664 3.595509 6.754748 1.575210 0.000000 2.424213 3.607931 2.521016 7.266550 2.643642 1.560210 0.000000 4.374649 4.740696 4.610762 5.792492 1.553135 2.594817 3.021489 0.000000 3.750464 4.992762 3.048036 6.762374 3.027318 2.626007 1.544546 2.561357 0.000000 4.213711 5.293553 3.655420 6.648327 2.531555 2.995357 2.576308 1.550175 1.540825 0.000000 4.266183 3.363232 5.648976 6.233263 1.546632 2.582323 3.989643 2.538774 4.451992 3.903312 0.000000 5.430197 5.398811 5.772698 4.256883 2.560037 3.212611 3.719380 1.537447 3.176925 2.610872 2.938795 0.000000 5.241858 4.108972 6.561335 4.899282 2.560861 3.103880 4.451570 3.036870 4.794062 4.460318 1.544756 2.590094 0.000000 1.453985 1.233869 3.524110 8.106175 2.495695 1.525032 2.415841 3.862517 3.803184 4.182920 3.162952 4.653058 3.972270 0.000000 1.451975 3.524044 1.232716 8.733107 3.228034 2.406741 1.538873 3.866742 2.567632 3.247297 4.600649 4.932243 5.442372 2.361397 0.000000 3.160950 4.081185 3.274989 7.488593 3.975453 2.558473 1.561924 4.357802 2.541742 3.924599 5.088549 4.666333 5.224110 3.109323 2.479830 0.000000 5.795281 5.162046 6.617904 3.700974 2.914126 3.438439 4.368705 2.582630 4.243458 3.883940 2.577049 1.429862 1.528164 4.711972 5.606616 5.104031 0.000000 6.481841 6.682057 6.419382 3.756327 3.862769 4.342177 4.454895 2.570890 3.499467 3.033646 4.350596 1.416152 3.863883 5.846987 5.741025 5.212546 2.439114 0.000000 7.056471 6.288655 7.840180 2.383270 4.314752 4.655654 5.476731 3.872604 5.258862 5.031892 3.866348 2.457052 2.522342 5.922536 6.831067 5.950825 1.411898 2.793194 0.000000 7.641460 7.598915 7.682620 2.500377 5.021065 5.373534 5.559539 3.884156 4.693917 4.424242 5.235885 2.479997 4.374800 6.873126 6.952836 6.057070 2.847849 1.411352 2.444906 0.000000 7.890330 7.421493 8.319918 1.404601 5.198575 5.499536 5.999669 4.392035 5.458651 5.262660 5.033629 2.856049 3.840167 6.900582 7.430994 6.388460 2.463244 2.433314 1.412774 1.416081 0.000000 10.174351 9.770174 10.386001 1.464477 7.608193 7.812358 8.104129 6.668690 7.389752 7.299174 7.480033 5.163625 6.237443 9.235108 9.587095 8.266829 4.913478 4.301738 3.722297 2.892054 2.452170 0.000000 2.908001 3.302434 3.808175 7.577808 1.110319 2.187994 2.971101 2.152981 3.392985 2.733784 2.170032 3.482060 3.506670 2.558250 3.005901 4.430119 3.958948 4.694023 5.369862 5.946368 6.224122 8.616356 0.000000 3.299922 2.795549 4.535295 6.017423 2.204358 1.101676 2.214071 3.015632 3.131799 3.630059 2.695757 3.088657 2.640557 2.169315 3.342055 2.652507 2.952542 4.175591 3.967954 4.963512 4.870867 7.135529 3.081716 0.000000 5.032600 5.354665 5.237747 6.173329 2.137428 3.511701 4.010200 1.112295 3.494193 2.155733 2.748708 2.147089 3.431392 4.581739 4.617111 5.421775 3.070537 3.021359 4.303818 4.286195 4.804533 7.020468 2.369472 3.985102 0.000000 4.561374 5.470488 4.044431 5.910864 3.503025 3.019439 2.159719 2.854404 1.106197 2.175185 4.715082 2.891897 4.695068 4.367427 3.484290 2.631031 3.889801 2.921887 4.663888 3.911046 4.685765 6.460575 4.127856 3.140855 3.854216 0.000000 4.096115 5.710276 2.727897 7.634451 3.995413 3.536848 2.165038 3.519319 1.106073 2.186298 5.479406 4.196334 5.895686 4.484455 2.701272 2.848590 5.326418 4.316223 6.292089 5.475174 6.368282 8.127240 4.161288 4.107591 4.321231 1.781891 0.000000 3.907224 5.270764 3.160011 7.685729 2.738670 3.315357 2.877806 2.169425 2.181330 1.108608 4.162584 3.532992 5.039538 4.164806 2.985929 4.348134 4.713241 4.071272 5.959035 5.477734 6.288674 8.363504 2.471671 4.180314 2.421924 3.090848 2.495049 0.000000 5.280953 6.385330 4.441449 6.544677 3.506079 4.037073 3.521861 2.206096 2.176303 1.104779 4.731924 2.876271 5.131549 5.280011 4.216117 4.702129 4.288592 2.793058 5.251473 4.136667 5.205407 6.996531 3.723654 4.548544 2.516608 2.489486 2.521714 1.766242 0.000000 5.004034 4.263400 6.208283 6.482304 2.156485 3.521387 4.787749 2.731903 5.023553 4.153690 1.107654 3.217353 2.181540 4.071379 5.284116 6.023353 2.981376 4.538341 4.203631 5.436471 5.292590 7.683982 2.450024 3.746293 2.474805 5.335604 6.007706 4.299220 4.838959 0.000000 4.046793 2.672487 5.805419 7.070824 2.198763 2.832697 4.343069 3.508834 5.108717 4.720737 1.105219 3.988211 2.181631 2.857603 4.721947 5.323489 3.503477 5.403784 4.688075 6.252564 5.946849 8.378873 2.514069 2.958641 3.729071 5.450983 6.084514 4.836588 5.644144 1.780072 0.000000 6.180728 4.820451 7.595345 4.944783 3.494960 4.164619 5.549218 3.911168 5.863409 5.410317 2.178503 3.377822 1.106521 4.878278 6.482509 6.308309 2.163956 4.531380 2.717208 4.839836 4.087734 6.342389 4.313841 3.696029 4.072823 5.742096 6.964626 5.950894 6.004887 2.415661 2.598882 0.000000 5.050417 3.656615 6.555811 5.116423 2.989565 2.962101 4.333705 3.699589 4.935794 4.937292 2.184658 3.235230 1.109521 3.667653 5.363280 4.807797 2.159218 4.426915 2.866151 4.831068 4.185552 6.483436 3.950990 2.206846 4.301600 4.770408 6.015193 5.538276 5.693530 3.076068 2.409959 1.759641 0.000000 4.066266 4.543306 4.285924 6.596014 4.179482 2.841323 2.190694 4.380865 2.787775 4.135177 5.111933 4.311742 4.919136 3.688201 3.449025 1.104454 4.618882 4.720646 5.251418 5.355854 5.596707 7.345980 4.863255 2.525051 5.490488 2.423471 3.264467 4.794439 4.790054 6.069284 5.450403 5.970403 4.439430 0.000000 3.704096 5.009937 3.143848 8.159077 4.819321 3.520974 2.204595 5.018698 2.767712 4.267832 6.058218 5.385316 6.243229 3.997388 2.757143 1.104091 5.993608 5.731952 6.801559 6.583276 7.076926 8.791661 5.154080 3.725802 6.048517 2.887214 2.632550 4.614114 4.899090 6.931757 6.330780 7.338421 5.881316 1.791513 0.000000 2.900768 3.547643 3.570387 8.108888 4.333453 2.781928 2.227478 5.034533 3.520261 4.777354 5.270752 5.384022 5.450420 2.806491 2.707086 1.105285 5.607236 6.090097 6.459581 6.895031 7.059151 8.989972 4.716384 2.814245 6.064907 3.687133 3.836029 5.079865 5.653126 6.277191 5.278022 6.482977 4.871974 1.791783 1.789277 0.000000 6.597059 7.155339 6.148044 4.645108 4.230458 4.712044 4.508214 2.772261 3.256565 2.694719 4.990067 2.176306 4.759675 6.193635 5.665954 5.329800 3.436847 1.095639 3.888660 2.153518 3.416029 4.943179 4.881056 4.746609 3.130088 2.778437 3.850260 3.682934 2.093695 5.112629 6.040612 5.480672 5.333814 4.963495 5.663280 6.307115 0.000000 7.577741 6.489640 8.600185 2.553240 4.951357 5.219934 6.199670 4.761504 6.172729 6.002896 4.222582 3.455448 2.717596 6.321819 7.521202 6.565174 2.182391 3.888880 1.095890 3.426689 2.158208 4.014250 5.999491 4.417829 5.156571 5.593889 7.226640 6.882883 6.299620 4.577843 4.861478 2.568327 2.854719 5.836319 7.481784 6.931313 4.984201 0.000000 8.487321 8.596912 8.300728 2.799718 5.984491 6.295172 6.293612 4.742319 5.264737 5.040917 6.295295 3.459885 5.468668 7.812986 7.676541 6.706407 3.941496 2.172106 3.447266 1.093895 2.195976 2.598817 6.859169 5.917338 5.094299 4.421125 5.889762 6.087591 4.551967 6.458221 7.323859 5.913436 5.903973 5.980113 7.096227 7.612002 2.465317 4.341683 0.000000 10.458925 10.172304 10.547029 2.133874 7.735255 8.125252 8.389927 6.644626 7.531733 7.245974 7.637399 5.210685 6.521036 9.582946 9.815949 8.719575 5.138262 4.225685 4.084948 2.877370 2.773785 1.107542 8.672711 7.566834 6.843534 6.672931 8.235376 8.267288 6.814686 7.696185 8.605968 6.595934 6.934709 7.876794 9.212985 9.508914 4.732778 4.504913 2.394586 0.000000 11.069709 10.519514 11.381257 2.048222 8.521425 8.689116 9.045804 7.665875 8.409822 8.356046 8.275971 6.142137 6.943946 10.065650 10.543975 9.127444 5.733554 5.366942 4.431250 3.964509 3.329005 1.099830 9.551956 7.940156 8.010561 7.464631 9.160054 9.419994 8.085216 8.485367 9.118077 6.934005 7.119074 8.162931 9.674149 9.790280 6.039459 4.481747 3.692671 1.804518 0.000000 9.974331 9.747614 10.020669 2.134186 7.648879 7.682472 7.778748 6.680792 7.009491 7.102198 7.719174 5.223504 6.534576 9.128038 9.281631 7.800393 5.154123 4.234491 4.097838 2.880525 2.779838 1.107623 8.655549 7.015338 7.157017 6.004880 7.647773 8.195607 6.767389 8.026617 8.618601 6.808775 6.686933 6.848250 8.218083 8.568472 4.742981 4.520139 2.390564 1.809462 1.804299 0.000000 C18H20O4 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 0 280.19019999999983 AuxInfo=1/0/N:16,22,13,20,11,18,10,9,19,17,21,12,8,5,6,14,15,7,2,3,4,1/CRV:4.3,6.3,9.3,10.3,11.3,12.3,16.3,17.3,19.1,20.1/rA:42OO1O1OCCCCCCCC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s8;s11;s1s2s6;s1s3s7;s7;s12s13;s12;s17;s18;s4s19s20;s4;s5;s6;s8;s9;s9;s10;s10;s11;s11;s13;s13;s16;s16;s16;s18;s19;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5887507 0.1698426 0.1529973 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= 14878 NPrTT= 75988 LenC2= 13252 LenP2D= 42858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.15D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 250 250 250 250 250 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -997.101251796532 -996.914801670496 0.186450126037 -997.355844412936 -0.441042742440 -997.346557392093 0.009287020843 -997.468883539074 -0.122326146981 -997.545400878437 -0.076517339363 -997.547525662297 -0.002124783860 -997.548043956492 -0.000518294195 -997.548114545528 -0.000070589036 -997.548122355021 -0.000007809493 -997.548517848344 -0.000395493323 -997.548519844864 -0.000001996520 -997.548518576327 0.000001268537 -997.548521713669 -0.000003137342 -997.548521784900 -0.000000071231 -997.548521789890 -0.000000004991 -997.548521790484 -0.000000000594 -997.548521790577 -0.000000000092 -997.548521790575 0.000000000001 -997.548521791 19 9.927005626643e+02 -6.036072741185e+03 2.190518699015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224986 IEndB= 224986 NGot= 402653184 MDV= 402512699 LenX= 402512699 LenY= 402444658 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652500 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= 800000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 3.35D+02 9.71D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.22D+02 1.96D+00. 126 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 4.07D-01 6.03D-02. 126 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 2.42D-04 1.56D-03. 81 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 3.72D-08 1.57D-05. 9 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 3.46D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 2.43D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 596 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.032 5.914 198.147 -18.294 10.678 144.904 386.727 4.307 405.206 -54.414 52.275 259.195 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7111.800S 2018-04-13T11:59:41.000+02:00 -18.82778 -18.79682 -18.78907 -18.78846 -10.04881 -10.04689 -9.96827 -9.95608 -9.95569 -9.94327 -9.93009 -9.92160 -9.92101 -9.91483 -9.91413 -9.91181 -9.91167 -9.91136 -9.90861 -9.90783 -9.90505 -9.90349 -1.03825 -0.99614 -0.97221 -0.95417 -0.80867 -0.78455 -0.74831 -0.72659 -0.70348 -0.68816 -0.66592 -0.65235 -0.62887 -0.61285 -0.59529 -0.57042 -0.56204 -0.54754 -0.53549 -0.49914 -0.49330 -0.47521 -0.45701 -0.44673 -0.44183 -0.43326 -0.41862 -0.41773 -0.41226 -0.41165 -0.40140 -0.39873 -0.39698 -0.38463 -0.38163 -0.37733 -0.36994 -0.36116 -0.35685 -0.35278 -0.34915 -0.34427 -0.34270 -0.33868 -0.32994 -0.32323 -0.31224 -0.30821 -0.29111 -0.28892 -0.28687 -0.28226 -0.27584 -0.27031 -0.25261 -0.23738 -0.22455 -0.19515 -0.08625 -0.05900 -0.04654 -0.03045 0.03752 0.04071 0.06425 0.06912 0.07912 0.08531 0.08750 0.08766 0.09473 0.10019 0.10936 0.11354 0.11599 0.11930 0.12829 0.13649 0.14157 0.14458 0.14674 0.15085 0.15481 0.15855 0.16264 0.16351 0.16654 0.17116 0.17648 0.17941 0.19050 0.19212 0.19435 0.20034 0.20448 0.21159 0.21658 0.21776 0.22610 0.22781 0.23870 0.24474 0.25448 0.25877 0.26519 0.26757 0.28170 0.28413 0.28996 0.29842 0.30373 0.30781 0.31243 0.31752 0.32321 0.32815 0.33880 0.35280 0.35941 0.36232 0.36827 0.37120 0.37607 0.37779 0.38682 0.38896 0.39315 0.40266 0.41183 0.41388 0.42659 0.43076 0.43466 0.44471 0.44958 0.46285 0.46564 0.47809 0.48352 0.48967 0.49690 0.50440 0.51317 0.52379 0.53078 0.53787 0.54284 0.55266 0.56704 0.57042 0.58933 0.60660 0.60897 0.62653 0.64481 0.66626 0.69618 0.70921 0.72728 0.73277 0.74523 0.76095 0.76973 0.77335 0.78965 0.79580 0.80186 0.82806 0.83516 0.84696 0.85660 0.86495 0.88137 0.88863 0.91503 0.92357 0.93866 0.94386 0.95570 0.96596 0.98700 1.00232 1.00489 1.03551 1.04081 1.04900 1.05729 1.06016 1.08271 1.08741 1.09273 1.09622 1.11937 1.12175 1.12646 1.15098 1.17450 1.18117 1.19545 1.21029 1.22159 1.24378 1.27138 1.28256 1.28820 1.33659 1.36990 1.42820 1.44271 1.48611 1.50496 1.51708 1.67468 1.71192 1.74724 1.78845 22.31110 22.38855 22.46057 22.50743 22.51437 22.55856 22.57864 22.60152 22.61323 22.63443 22.64416 22.67734 22.69006 22.70009 22.70390 22.72828 22.73881 22.80248 41.49354 41.52348 41.54231 41.55605 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 O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.194387 -0.159154 -0.158178 -0.265412 -0.118520 -0.359562 0.178667 -0.190853 -0.461729 -0.481261 -0.493478 0.272311 -0.584523 0.137746 0.147625 -0.728932 0.287968 -0.404247 -0.531629 -0.406931 0.318511 -0.535399 0.240805 0.302218 0.227549 0.228171 0.228638 0.226219 0.206638 0.220941 0.251756 0.235875 0.236243 0.233716 0.239683 0.236323 0.227199 0.260566 0.242199 0.220884 0.246158 0.219584 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 O O O O C C C C C C C C C C C C C C C C C C -0.194387 -0.159154 -0.158178 -0.265412 0.122285 -0.057343 0.178667 0.036697 -0.004920 -0.048404 -0.020781 0.272311 -0.112404 0.137746 0.147625 -0.019210 0.287968 -0.177048 -0.271063 -0.164731 0.318511 0.151227 0.00000 -2.44067824e+00 -1.00686940e+00 -7.80347888e-02 2.44031683e+02 5.91395907e+00 1.98146699e+02 -1.82944497e+01 1.06778383e+01 1.44903601e+02 -8.4903 -0.0006 -0.0002 0.0005 2.7342 10.8305 30.9617 43.5577 74.8787 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.9126 43.5249 74.8608 83.3999 94.6688 137.3208 153.4608 157.8847 183.7886 217.1837 219.6850 226.7080 238.6821 257.8017 280.7269 308.4532 324.1149 331.1660 334.6295 366.7318 390.4865 420.0030 439.5301 464.6467 471.6437 523.9297 537.0508 537.9216 554.2194 564.1407 613.7625 625.0471 652.8156 669.3484 700.2300 706.6268 713.4185 738.3567 772.4167 798.9201 813.1582 826.7057 852.3521 862.6869 884.2248 890.3984 900.0102 926.1596 938.7051 965.0291 971.7922 986.6899 999.3894 1005.6521 1013.1275 1053.2939 1069.5118 1094.5674 1112.1668 1112.6906 1117.4730 1125.5795 1129.6601 1147.7042 1169.0689 1177.0376 1186.9393 1193.9051 1198.3756 1226.7896 1236.7166 1253.8045 1261.9418 1268.5519 1281.7801 1296.5646 1305.9895 1317.0892 1338.6585 1347.2040 1354.6699 1362.1907 1369.3866 1375.8513 1389.8139 1423.9451 1438.0376 1459.5177 1466.4575 1467.0038 1471.3952 1472.8553 1473.9459 1478.2939 1482.3236 1497.6310 1575.7688 1625.2131 1694.2593 1761.5324 2937.2118 2958.7212 2966.5095 2969.8845 2983.3265 2989.2596 2993.6679 2998.1693 3025.9231 3044.3600 3046.0784 3054.6436 3056.5770 3066.5021 3083.0030 3092.5921 3124.5386 3130.4636 3139.8883 3164.0169 4.9314 6.8288 4.2927 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