Gaussian 09 GINC-KIMIK2032 CBGUSER 000271903 EM64L-G09RevD.01 15-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 343.11879999999974 0 1 AuxInfo=1/0/N:12,11,24,8,7,15,16,13,14,19,20,17,18,10,9,22,21,6,5,23,1,2,4,3/E:(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:48ClClOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s9;s10;s10;s13;s14;s15;s16;s3s17s18;s4s19s20;s1s2s3;s4;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27514.inp" -scrdir="/scratch/" chk=000271903.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 000271903 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 35 35 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 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 (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 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 23 24 24 24 23 23 21 23 22 24 6 7 9 25 8 10 26 11 27 28 12 29 30 13 14 15 16 31 32 33 34 35 36 17 37 18 38 19 39 20 40 21 41 21 42 22 43 22 44 45 46 47 48 1.7679 1.7857 1.4021 1.4123 1.3796 1.4469 1.5579 1.5451 1.5148 1.1195 1.5456 1.5142 1.1193 1.5255 1.1111 1.1068 1.5256 1.1069 1.1106 1.4081 1.4016 1.4093 1.3995 1.0957 1.0958 1.0976 1.0954 1.0955 1.0984 1.3922 1.0903 1.3998 1.0901 1.389 1.09 1.3997 1.0895 1.4039 1.0885 1.3948 1.086 1.4107 1.0874 1.3984 1.0837 1.1122 1.0979 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 22 6 6 6 7 7 9 5 5 5 8 8 10 5 5 5 11 11 27 6 6 6 12 12 29 5 5 13 6 6 15 7 7 7 31 31 32 8 8 8 34 34 35 9 9 17 9 9 18 10 10 19 10 10 20 13 13 21 14 14 21 15 15 22 16 16 22 3 3 17 4 4 19 1 1 1 2 2 3 4 4 4 46 46 47 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 7 9 25 9 25 25 8 10 26 10 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 14 14 15 16 16 31 32 33 32 33 33 34 35 36 35 36 36 17 37 37 18 38 38 19 39 39 20 40 40 21 41 41 21 42 42 22 43 43 22 44 44 17 18 18 19 20 20 2 3 45 3 45 45 46 47 48 47 48 48 118.5057 117.7923 111.2849 110.5042 107.7184 110.4799 107.755 108.9904 111.1089 110.5565 107.7886 110.5763 107.7289 108.9733 112.0708 109.2398 110.2448 109.6371 109.8677 105.5715 111.9353 110.1589 109.4226 109.7754 109.6612 105.6956 119.5219 121.1541 119.324 119.5071 121.3092 119.1833 111.8341 111.1963 111.454 107.4483 107.2714 107.4019 111.8786 111.2516 111.2882 107.5531 107.228 107.4107 120.8403 119.8736 119.2857 121.1165 119.9234 118.9595 120.9012 119.788 119.3104 121.1715 119.938 118.8905 118.1322 121.9295 119.935 117.8597 119.897 122.219 118.6607 121.8435 119.4947 118.4062 119.9214 121.6724 112.2219 125.0398 122.7225 112.5905 125.7318 121.6769 107.291 104.5624 111.4226 110.0127 109.9145 113.3646 101.783 110.3559 110.3657 110.9983 110.9228 111.9744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 21 21 21 24 24 22 22 22 7 7 7 9 9 9 25 25 25 6 6 6 9 9 9 25 25 25 6 6 7 7 25 25 5 5 5 10 10 10 26 26 26 5 5 8 8 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 5 5 14 14 5 5 13 13 6 6 16 16 6 6 15 15 9 9 37 37 9 9 38 38 10 10 39 39 10 10 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 44 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 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 23 23 23 22 22 24 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 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 21 21 21 21 22 22 22 22 22 22 22 22 17 18 1 2 45 19 20 46 47 48 8 10 26 8 10 26 8 10 26 11 27 28 11 27 28 11 27 28 13 14 13 14 13 14 12 29 30 12 29 30 12 29 30 15 16 15 16 15 16 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 17 37 17 37 18 38 18 38 19 39 19 39 20 40 20 40 21 41 21 41 21 42 21 42 22 43 22 43 22 44 22 44 3 18 3 18 3 17 3 17 4 20 4 20 4 19 4 19 163.0783 -18.3417 -160.0383 85.036 -38.4843 -178.2962 2.0142 179.1935 -62.9128 61.3825 62.1573 -174.6728 -55.6608 -174.7099 -51.54 67.4719 -55.7497 67.4202 -173.5679 -170.3561 -48.6474 66.9322 66.4972 -171.7941 -56.2145 -52.4712 69.2375 -175.1829 116.3522 -63.6426 -120.0487 59.9565 -1.8331 178.1721 -170.209 67.3533 -48.433 66.6325 -55.8052 -171.5915 -52.3546 -174.7923 69.4214 117.1167 -63.1187 -119.405 60.3595 -1.1748 178.5898 61.3423 -178.5363 -58.731 -60.1384 59.9829 179.7883 -175.7326 -55.6112 64.1941 61.7889 -177.8874 -58.1451 -175.555 -55.2314 64.511 -59.85 60.4736 -179.7841 179.2255 -0.9857 -0.7796 179.0092 -179.5227 0.7758 0.4825 -179.2191 179.5903 -0.6331 -0.1793 179.5973 -179.6548 0.2349 0.1105 -179.9998 0.4559 179.801 -179.3342 0.011 0.122 -178.125 179.8263 1.5794 0.1335 179.7518 -179.6442 -0.0258 0.0008 -179.9775 -179.8901 0.1316 178.7919 0.1738 -0.5667 -179.1848 -178.897 -0.4596 -0.6934 177.7441 -179.723 -0.019 0.6495 -179.6465 179.6157 -0.0476 -0.4064 179.9303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 288 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 48 48 48 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= 20100 NPrTT= 99364 LenC2= 16886 LenP2D= 51600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.71D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00271 0.00316 0.00397 0.00417 0.00434 0.00450 0.00614 0.01073 0.01442 0.01539 0.01727 0.01949 0.02002 0.02012 0.02035 0.02048 0.02071 0.02079 0.02086 0.02097 0.02098 0.02103 0.02107 0.02109 0.02116 0.02138 0.02149 0.02159 0.03498 0.03569 0.03602 0.03920 0.04715 0.04805 0.04826 0.05407 0.05497 0.05519 0.05582 0.05589 0.05906 0.06052 0.08460 0.08588 0.09869 0.10086 0.10596 0.11781 0.12234 0.12321 0.14804 0.15885 0.15973 0.15982 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16015 0.16023 0.16040 0.16073 0.16313 0.16839 0.18285 0.18359 0.20077 0.21992 0.22048 0.22194 0.22542 0.22985 0.23010 0.23430 0.23834 0.24048 0.24168 0.24744 0.24966 0.25023 0.25265 0.25499 0.26074 0.26567 0.28278 0.28574 0.29096 0.29889 0.29959 0.30659 0.30928 0.31623 0.31733 0.32093 0.32412 0.32521 0.32949 0.32999 0.33919 0.33959 0.33985 0.34160 0.34179 0.34196 0.34304 0.34403 0.34615 0.34781 0.34809 0.34832 0.34943 0.35047 0.35181 0.35339 0.35479 0.35945 0.38981 0.40581 0.41331 0.41526 0.41687 0.41988 0.44748 0.44888 0.45253 0.45340 0.45491 0.45809 0.46140 0.46859 0.49190 0.49587 RFO step: Lambda=-1.51644581D-07. 1 2 3 0.00147591 0.00000109 0.00000000 0.00000064 0.00000007 0.00000007 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 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 3.49496 3.62055 2.71693 2.63109 2.65635 2.76574 2.98963 2.94121 2.89383 2.09887 2.94263 2.89563 2.09970 2.91899 2.08895 2.09681 2.91859 2.09692 2.09001 2.68006 2.67860 2.68198 2.67647 2.09154 2.08916 2.08658 2.09159 2.08944 2.08610 2.66298 2.07063 2.66977 2.07212 2.65969 2.07268 2.67126 2.07415 2.66052 2.06700 2.66646 2.06813 2.67640 2.06788 2.67810 2.06825 2.07690 2.07862 2.09364 2.09364 2.07260 2.04949 1.97692 1.91900 1.86546 1.95099 1.86776 1.87831 1.97006 1.92177 1.86845 1.95043 1.86827 1.87996 1.98160 1.90085 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3.08466 -3.14010 0.00006 0.00447 -3.13855 -3.14151 0.00166 0.00373 -3.13629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000017 0.008192 0.001476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.765004e-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 R46 R47 R48 R49 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 23 24 24 24 23 23 21 23 22 24 6 7 9 25 8 10 26 11 27 28 12 29 30 13 14 15 16 31 32 33 34 35 36 17 37 18 38 19 39 20 40 21 41 21 42 22 43 22 44 45 46 47 48 1.8495 1.9159 1.4377 1.3923 1.4057 1.4636 1.582 1.5564 1.5313 1.1107 1.5572 1.5323 1.1111 1.5447 1.1054 1.1096 1.5445 1.1096 1.106 1.4182 1.4175 1.4192 1.4163 1.1068 1.1055 1.1042 1.1068 1.1057 1.1039 1.4092 1.0957 1.4128 1.0965 1.4074 1.0968 1.4136 1.0976 1.4079 1.0938 1.411 1.0944 1.4163 1.0943 1.4172 1.0945 1.099 1.1 1.1079 1.1079 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 22 6 6 6 7 7 9 5 5 5 8 8 10 5 5 5 11 11 27 6 6 6 12 12 29 5 5 13 6 6 15 7 7 7 31 31 32 8 8 8 34 34 35 9 9 17 9 9 18 10 10 19 10 10 20 13 13 21 14 14 21 15 15 22 16 16 22 3 3 17 4 4 19 1 1 1 2 2 3 4 4 4 46 46 47 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 24 7 9 25 9 25 25 8 10 26 10 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 14 14 15 16 16 31 32 33 32 33 33 34 35 36 35 36 36 17 37 37 18 38 38 19 39 39 20 40 40 21 41 41 21 42 42 22 43 43 22 44 44 17 18 18 19 20 20 2 3 45 3 45 45 46 47 48 47 48 48 118.751 117.4274 113.2693 109.9505 106.8827 111.7836 107.0146 107.6195 112.8761 110.1095 107.0541 111.7516 107.0441 107.7137 113.5373 108.9109 109.7598 108.4238 109.6624 106.279 113.3596 109.5726 109.2055 109.5593 108.4929 106.4095 120.9853 121.1828 117.8213 121.2211 121.2321 117.5457 110.9112 110.8092 111.6511 107.7075 107.6154 107.9827 110.9413 110.8447 111.453 107.7269 107.6004 108.1192 121.5696 119.31 119.1192 121.8214 119.8463 118.3315 121.6499 119.306 119.0422 121.8666 119.7795 118.3521 118.9235 121.7622 119.314 118.4534 120.0355 121.4779 119.813 121.498 118.6889 119.362 119.5423 121.0953 114.7422 123.8499 121.3999 115.486 124.7513 119.7626 108.9092 107.939 108.3079 112.1483 104.5158 114.8404 105.1584 111.4185 111.4264 109.6443 109.6278 109.4745 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 21 21 21 24 24 22 22 22 7 7 7 9 9 9 25 25 25 6 6 6 9 9 9 25 25 25 6 6 7 7 25 25 5 5 5 10 10 10 26 26 26 5 5 8 8 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 5 5 14 14 5 5 13 13 6 6 16 16 6 6 15 15 9 9 37 37 9 9 38 38 10 10 39 39 10 10 40 40 13 13 41 41 14 14 42 42 15 15 43 43 16 16 44 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 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 21 21 23 23 23 22 22 24 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 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 21 21 21 21 22 22 22 22 22 22 22 17 18 1 2 45 19 20 46 47 48 8 10 26 8 10 26 8 10 26 11 27 28 11 27 28 11 27 28 13 14 13 14 13 14 12 29 30 12 29 30 12 29 30 15 16 15 16 15 16 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 17 37 17 37 18 38 18 38 19 39 19 39 20 40 20 40 21 41 21 41 21 42 21 42 22 43 22 43 22 44 22 44 3 18 3 18 3 17 3 17 4 20 4 20 4 19 4 159.7639 -21.2493 -153.7588 86.2715 -32.848 -179.8031 0.2912 179.826 -61.4619 61.1294 48.1484 173.797 -69.3803 174.0114 -60.34 56.4827 -69.4572 56.1914 173.0141 -179.6943 -58.789 57.1819 55.4272 176.3324 -67.6966 -62.1656 58.7396 174.7106 106.9474 -71.8484 -126.3502 54.854 -9.1211 172.0831 -179.9516 57.324 -58.8659 55.29 -67.4344 176.3758 -62.4171 174.8585 58.6687 111.1697 -68.4486 -122.5457 57.836 -5.241 175.1407 57.3845 176.9578 -62.6306 -63.7942 55.7791 176.1907 -179.4383 -59.865 60.5466 57.9216 177.5622 -61.9623 -179.3467 -59.7061 60.7694 -63.5645 56.0761 176.5516 -179.4145 0.1956 -0.5794 179.0307 179.1941 -0.4502 0.3614 -179.2828 -179.4715 0.0234 0.1604 179.6554 179.5714 -0.9201 -0.0605 179.448 -0.07 -179.8722 -179.6809 0.5169 0.4958 -177.4397 -179.8547 2.2098 -0.1314 179.6954 -179.6276 0.1992 -0.0668 179.7237 -179.5821 0.2084 179.9864 0.9722 -0.2064 -179.2206 179.9006 -1.1774 -2.195 176.7269 -179.9124 -0.0016 0.256 -179.8333 -179.9997 0.0983 0.2131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 343.11879999999974 AuxInfo=1/0/N:12,11,24,8,7,15,16,13,14,19,20,17,18,10,9,22,21,6,5,23,1,2,4,3/E:(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:48ClClOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s9;s10;s10;s13;s14;s15;s16;s3s17s18;s4s19s20;s1s2s3;s4;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.861963 0.000000 2.524943 2.628573 0.000000 9.266906 7.726420 7.158253 0.000000 8.092607 7.134001 5.685476 6.419376 0.000000 8.867591 7.451003 6.423128 5.675510 1.557926 0.000000 8.622459 7.773521 6.413458 7.922030 1.545130 2.561682 0.000000 10.378045 8.989973 7.926595 6.403092 2.559364 1.545586 3.061168 0.000000 6.587472 5.711381 4.172147 6.139734 1.514760 2.524847 2.513903 3.893939 0.000000 8.627480 7.121230 6.139695 4.162870 2.525186 1.514197 3.895240 2.515286 2.895903 0.000000 8.444417 8.102839 6.415604 8.861005 2.546744 3.918602 1.525490 4.381726 3.070138 5.070525 0.000000 11.285754 9.583515 8.861899 6.402288 3.915657 2.545158 4.380650 1.525569 5.068453 3.070974 5.795328 0.000000 6.054678 5.657717 3.617934 5.945728 2.525740 3.578315 3.595967 4.843257 1.408120 3.516789 3.705856 6.067775 0.000000 5.961257 4.723105 3.719612 6.539639 2.540803 3.126226 3.086491 4.589144 1.401594 3.519089 3.737341 5.516266 2.424956 0.000000 8.321836 6.447303 5.956411 3.606753 3.585392 2.526044 4.849811 3.593264 3.528823 1.409275 6.076540 3.697088 4.153924 3.661998 0.000000 9.038277 7.826152 6.529547 3.709961 3.123480 2.540464 4.588334 3.092990 3.511770 1.399532 5.515792 3.746146 3.640360 4.455653 2.422432 0.000000 4.732645 4.629660 2.329329 6.186596 3.813599 4.750920 4.754566 6.124139 2.435326 4.511382 4.733555 7.249741 1.392157 2.808408 4.806434 4.656199 0.000000 4.605409 3.398883 2.481323 6.763489 3.831949 4.422270 4.386839 5.929202 2.439647 4.516564 4.768806 6.794168 2.814798 1.399842 4.383496 5.328729 2.456268 0.000000 8.450425 6.559487 6.185260 2.321369 4.752493 3.811272 6.125379 4.753055 4.515020 2.434314 7.252560 4.729842 4.796971 4.669754 1.388985 2.805185 5.215978 5.096181 0.000000 9.165952 7.935284 6.747262 2.472257 4.419986 3.831396 5.928070 4.393116 4.509400 2.438366 6.793185 4.778350 4.359938 5.329574 2.811367 1.399675 5.079614 5.943509 2.453028 0.000000 3.845713 3.350448 1.402128 6.582726 4.290791 5.062123 5.042961 6.554145 2.776141 4.908708 5.158306 7.535886 2.398349 2.393681 4.882115 5.385051 1.403891 1.394763 5.337104 5.809722 0.000000 8.873229 7.328785 6.572372 1.379624 5.074005 4.303577 6.566713 5.060087 4.916469 2.789490 7.547872 5.176630 4.871376 5.401502 2.408110 2.403477 5.331300 5.824346 1.410714 1.398359 5.773773 0.000000 1.767875 1.785726 1.412251 8.163927 6.571935 7.249968 7.098555 8.772691 5.078069 7.087180 7.112288 9.624594 4.795976 4.290854 6.754131 7.657907 3.621060 2.903524 7.032134 7.916363 2.418772 7.609936 0.000000 9.944627 8.722565 7.885628 1.446869 7.178035 6.577504 8.711994 7.166545 6.952285 5.084431 9.516306 7.260146 6.535778 7.543710 4.823627 4.271634 6.771771 7.758089 3.661639 2.874845 7.381023 2.420384 9.004242 0.000000 8.535707 7.825977 6.104882 6.403488 1.119514 2.177626 2.166965 2.741128 2.156726 2.809396 2.710949 4.208455 2.578573 3.446608 4.083174 2.878867 3.969662 4.596149 5.073842 4.163712 4.766013 5.086712 7.142434 6.950821 0.000000 8.739288 7.079366 6.406961 6.093309 2.178429 1.119336 2.744641 2.166884 2.810234 2.155880 4.211858 2.707368 4.077774 2.881878 2.577820 3.445138 5.072775 4.165868 3.965954 4.594114 5.075849 4.777257 7.038221 7.161664 3.090694 0.000000 9.723842 8.780002 7.487305 8.283375 2.180256 2.707419 1.111132 2.600237 3.467091 4.156474 2.168178 3.860432 4.522426 4.066604 5.199099 4.797254 5.762108 5.416558 6.500793 6.190766 6.103795 6.905272 8.181106 9.043579 2.553196 2.936575 0.000000 8.355921 7.311326 6.272950 8.209843 2.189986 2.867526 1.106821 3.538444 2.737775 4.213207 2.167905 4.606845 4.007609 2.765159 4.891477 5.157618 4.966624 4.028085 6.220803 6.444625 4.941382 6.878299 6.757202 9.139858 3.093928 2.596339 1.766334 0.000000 10.710376 9.508614 8.214276 6.258389 2.867021 2.189348 3.541881 1.106901 4.212326 2.735213 4.612590 2.166852 4.884787 5.159181 4.000919 2.769394 6.219514 6.446323 4.960795 4.031530 6.865810 4.953362 9.191891 6.813328 2.594562 3.092961 3.082878 4.257777 0.000000 10.674019 9.397154 8.290958 7.477194 2.705491 2.182599 2.601345 1.110557 4.155824 3.468742 3.861671 2.168127 5.195508 4.797062 4.522050 4.071268 6.500881 6.190761 5.761346 5.421154 6.891880 6.120244 9.064521 8.234472 2.932492 2.556764 1.812009 3.080640 1.767391 0.000000 8.965504 8.786238 6.884817 8.880337 2.829482 4.208188 2.184228 4.465408 3.509543 5.234937 1.095656 5.957567 3.848055 4.461911 6.397682 5.408536 4.967488 5.472424 7.488059 6.661213 5.651681 7.584891 7.728706 9.382489 2.535228 4.743534 2.527676 3.092189 4.431092 3.986318 0.000000 9.023998 8.728300 7.164666 9.890492 3.504337 4.728003 2.176389 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7.633935 5.153114 4.828862 5.886922 2.443124 2.443591 5.390817 6.366367 1.416288 1.417187 6.134999 0.000000 1.849453 1.915914 1.392312 8.855920 6.643805 7.345875 7.184719 8.849993 5.136626 7.365046 6.993204 9.736457 4.836348 4.323536 6.938093 8.171489 3.650482 2.927241 7.376379 8.562664 2.435435 8.188696 0.000000 10.934417 10.088300 8.604180 1.463568 7.262142 6.664058 8.776279 7.264534 7.227299 5.160092 9.590018 7.174005 6.631759 8.121110 4.894118 4.303294 7.034454 8.468051 3.725007 2.890796 7.959721 2.452193 9.882393 0.000000 8.662754 8.020961 6.204906 6.302022 1.110676 2.181070 2.160492 2.901304 2.146692 2.722128 2.823175 4.311104 2.608675 3.449872 3.945899 2.837445 4.015045 4.617743 4.923315 4.086577 4.817649 4.983214 7.188416 6.847226 0.000000 8.762953 7.066169 6.307098 6.199935 2.183687 1.111111 2.909880 2.161855 2.723719 2.149082 4.321711 2.823141 3.909575 2.876550 2.612699 3.453418 4.894914 4.109645 4.018441 4.621717 4.961864 4.844007 6.978828 7.242766 3.077999 0.000000 9.869222 8.974370 7.623945 8.337534 2.181657 2.842651 1.105423 2.654226 3.499837 4.211241 2.165003 4.119336 4.563167 4.142738 5.381378 4.694873 5.830996 5.509785 6.638983 6.096672 6.206894 6.945752 8.282028 8.976230 2.466794 3.288931 0.000000 8.677719 7.536757 6.560004 8.449499 2.195753 2.844912 1.109584 3.283073 2.869600 4.284115 2.184161 4.548186 4.204852 2.894482 5.080358 5.195479 5.209370 4.215686 6.437094 6.536204 5.193798 7.068832 7.005882 9.321396 3.085305 2.697730 1.772225 0.000000 10.981870 9.806143 8.443958 6.542715 2.836137 2.194034 3.280136 1.109642 4.273534 2.865372 4.541088 2.182687 5.041668 5.203826 4.182322 2.913432 6.404673 6.538266 5.187396 4.226285 7.033588 5.208083 9.352110 7.046039 2.684238 3.084988 2.712864 3.831868 0.000000 10.755865 9.331222 8.346495 7.615657 2.841213 2.186563 2.658046 1.105988 4.210857 3.503939 4.121481 2.166135 5.364804 4.706521 4.550669 4.163474 6.627711 6.104529 5.819721 5.525207 6.923858 6.231862 9.026026 8.354811 3.284840 2.472449 2.089957 2.717768 1.774235 0.000000 8.696124 8.610894 6.712614 8.803904 2.841604 4.319151 2.198042 4.744508 3.361357 5.254829 1.106798 6.288246 3.798767 4.200924 6.357912 5.443652 4.866499 5.196826 7.407058 6.637079 5.454001 7.532045 7.424823 9.283806 2.621292 4.865827 2.539882 3.109894 4.529480 4.520848 0.000000 9.056173 8.724127 7.277361 9.997035 3.549288 4.812455 2.195797 5.071512 4.073465 6.075222 1.105536 6.535934 4.913414 4.393769 7.074979 6.571732 5.845209 5.417137 8.299781 7.877490 6.042546 8.658373 7.700881 10.633406 3.808500 5.035889 2.485590 2.532815 5.125379 4.480059 1.786491 0.000000 7.334761 7.123683 5.508137 8.972271 2.892461 4.360292 2.205389 5.152224 2.747401 5.364723 1.104172 6.608418 3.414654 3.009234 6.158128 5.935225 4.150223 3.826909 7.284235 7.101645 4.304117 7.706083 5.989931 9.680823 3.253808 4.521241 3.097986 2.549106 5.307236 4.859138 1.784341 1.787495 0.000000 11.278092 9.312999 8.812544 6.700956 4.318810 2.843090 4.750153 2.198255 5.256856 3.363149 6.293909 1.106824 6.312971 5.487962 3.745937 4.242417 7.371166 6.671151 4.824206 5.227613 7.515563 5.474348 9.476915 7.636231 4.860509 2.624707 4.520840 4.540535 3.109120 2.539942 6.741549 6.788151 6.783402 0.000000 12.524667 10.813521 9.998606 7.249570 4.807761 3.548604 5.075908 2.196171 6.071099 4.067038 6.537265 1.105683 7.028095 6.602239 4.853121 4.432692 8.260835 7.899707 5.788389 5.441082 8.632687 6.047473 10.768248 7.894643 5.024059 3.811690 4.480735 5.135773 2.530663 2.489233 6.783170 6.935549 7.258350 1.786851 0.000000 11.546523 9.841246 8.956665 5.479497 4.347202 2.881109 5.147178 2.202516 5.349115 2.731272 6.600787 1.103915 6.084261 5.964565 3.334359 3.051668 7.218902 7.118702 4.079962 3.853756 7.666768 4.305031 9.839970 6.197865 4.503225 3.244050 4.851934 5.307731 2.545709 3.097187 6.769521 7.250064 7.142611 1.783983 1.788952 0.000000 6.992568 6.853445 4.561461 5.603102 2.766177 3.728060 3.970578 4.927787 2.175653 3.461989 4.056021 6.096178 1.095729 3.424033 4.099545 3.399196 2.165463 3.920462 4.607907 3.996831 3.416972 4.563641 5.779844 6.112620 2.347060 4.354904 4.638597 4.693124 4.798994 5.463217 3.736149 5.153790 3.859729 6.507134 6.975941 5.999320 0.000000 6.785894 5.265263 4.666463 7.662634 2.779351 3.179397 2.918692 4.369024 2.181416 4.074806 3.601914 5.309272 3.428486 1.096520 4.230977 5.269505 3.914457 2.160708 5.478398 6.329646 3.413745 6.415987 4.994909 8.758614 3.831027 2.551391 3.879750 2.335785 5.109851 4.254885 4.443704 4.237602 3.203085 5.006574 6.199725 5.791661 4.339442 0.000000 8.229355 6.247431 5.749777 4.549855 3.794831 2.773042 4.987689 3.934827 3.577972 2.177412 6.183035 3.966181 4.157858 3.588800 1.096813 3.422234 4.689665 4.186815 2.163956 3.916305 4.696144 3.431781 6.523809 5.852926 4.413995 2.349775 5.492975 4.859717 4.662872 4.614915 6.587366 7.056500 6.116921 3.639160 5.060969 3.746476 4.628868 3.689261 0.000000 10.171596 9.310382 7.574196 4.655889 3.128323 2.779129 4.330659 2.961410 4.000073 2.180567 5.244912 3.672117 4.085079 5.235424 3.426562 1.097590 5.341700 6.278490 3.910790 2.162519 6.304825 3.429268 8.725987 4.946909 2.475726 3.835068 4.231821 5.086260 2.378286 3.912517 4.926045 6.140417 5.726890 4.507972 4.311533 3.280720 3.486546 5.604386 4.339716 0.000000 4.766973 5.212682 2.569385 6.260653 4.758419 5.618569 5.804670 7.053161 3.465760 5.211881 5.640342 8.081065 2.192026 3.911674 5.213190 5.395541 1.093809 3.439774 5.407671 5.589838 2.164826 5.593312 3.917874 6.894368 4.711741 5.865913 6.707906 6.228468 7.137280 7.539340 5.520092 6.659893 4.975552 8.255740 9.073054 7.937513 2.518338 5.007951 5.462182 5.785135 0.000000 4.517425 2.849065 2.795816 8.117359 4.745953 5.233537 5.130714 6.636309 3.458496 5.597353 5.329605 7.458157 3.918483 2.177494 5.271008 6.696997 3.454206 1.094405 6.121865 7.402936 2.191218 7.145299 2.688073 9.286108 5.584153 4.643428 6.190776 4.699598 7.315586 6.680802 6.028718 5.988220 4.503040 7.082623 8.444358 7.732801 5.013965 2.481284 4.642022 7.229905 4.346740 0.000000 8.753729 6.992536 6.385664 2.565127 5.660454 4.759230 7.090898 5.776781 5.287683 3.464720 8.141251 5.571689 5.227672 5.539038 2.188079 3.907500 5.446128 5.747268 1.094275 3.434161 5.702854 2.165939 7.347447 4.025171 5.905230 4.711489 7.554393 7.177186 6.199377 6.687850 8.310192 9.128736 8.025903 5.453992 6.580079 4.883776 5.411072 5.944075 2.511759 5.004837 5.793488 6.248483 0.000000 10.595565 9.821902 8.062224 2.792207 5.213175 4.742471 6.617500 5.139982 5.563316 3.455338 7.425410 5.349099 5.156074 6.706736 3.913852 2.172950 6.008074 7.397902 3.450556 1.094473 7.077427 2.192815 9.350819 2.588312 4.613825 5.583963 6.664153 7.305862 4.702122 6.198188 7.037766 8.410621 7.706672 6.052868 6.004297 4.524849 4.459342 7.269868 5.010647 2.474492 6.094435 8.340142 4.346407 0.000000 2.430100 2.436022 2.105257 9.449740 6.413644 7.223237 6.722999 8.658692 4.977652 7.469822 6.424825 9.623852 4.893157 4.037931 7.184630 8.343070 3.898925 2.734569 7.808016 8.901197 2.636508 8.650946 1.099050 10.483445 7.027170 6.815665 7.828007 6.467329 9.183968 8.702699 6.949065 7.017669 5.380979 9.348777 10.608536 9.848564 5.884595 4.573560 6.717112 8.806832 4.346153 2.356360 7.875310 9.708163 0.000000 11.341714 10.505430 9.136150 2.047891 8.277138 7.662581 9.806154 8.295426 8.147270 6.140761 10.609209 8.130028 7.500856 8.964093 5.718879 5.369917 7.761072 9.197443 4.434139 3.963731 8.628179 3.329686 10.390210 1.099957 7.897321 8.172937 10.039802 10.317126 8.117078 9.386735 10.315331 11.664413 10.649199 8.528970 8.849279 7.128706 7.027095 9.618477 6.597723 6.043742 7.539834 9.964448 4.494027 3.682123 11.071452 0.000000 11.807155 10.876236 9.395064 2.133954 7.370788 6.660671 8.822822 7.024917 7.561141 5.213456 9.714109 6.813354 7.098821 8.520813 5.126043 4.230101 7.679243 9.024568 4.096628 2.877797 8.630004 2.778371 10.668787 1.107908 6.906165 7.307091 8.886674 9.394283 6.721719 8.127557 9.383689 10.712428 9.927026 7.365498 7.410346 5.788456 6.519023 9.071628 6.126646 4.738182 7.626647 9.859618 4.525864 2.379734 11.198357 1.804644 0.000000 10.508392 9.958488 8.217609 2.134051 7.015687 6.654079 8.519847 7.325846 6.924283 5.209948 9.177447 7.460864 6.162639 7.917456 5.122698 4.227860 6.540667 8.232917 4.093279 2.877049 7.594970 2.776132 9.550777 1.107907 6.485807 7.322906 8.752344 9.156816 7.011062 8.385607 8.775624 10.235151 9.241897 7.996412 8.196165 6.563834 5.529395 8.648709 6.121058 4.739567 6.285218 9.121641 4.521042 2.385130 10.144343 1.804460 1.809241 0.000000 0.2414326 0.1015281 0.0819490 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= 283 284 284 286 286 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20100 NPrTT= 99364 LenC2= 16646 LenP2D= 50703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.57D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 283 283 284 284 285 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1845.20155785786 -1844.80155127706 0.400006580801 -1845.41145425757 -0.609902980511 -1845.59469616406 -0.183241906491 -1845.61697627939 -0.022280115330 -1845.63968012217 -0.022703842781 -1845.64162131131 -0.001941189135 -1845.64187303468 -0.000251723373 -1845.64196262716 -0.000089592482 -1845.64196553021 -0.000002903051 -1845.64236243713 -0.000396906913 -1845.64236828923 -0.000005852104 -1845.64236681488 0.000001474354 -1845.64236884112 -0.000002026244 -1845.64236887797 -0.000000036845 -1845.64236887985 -0.000000001888 -1845.64236888007 -0.000000000214 -1845.64236888012 -0.000000000054 -1845.64236888 18 1.839533526715e+03 -8.992294255479e+03 2.981405998292e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 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. 8.77852604e-01 -1.02533534e+00 -4.75686511e-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 17 17 8 8 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 -0.034985434 0.010410351 -0.019432173 0.011273845 0.015337120 0.041744884 -0.008837975 0.002341978 -0.002214613 0.000578150 0.010750764 0.003690898 0.002143989 -0.004162468 0.001386656 0.001300779 -0.005286298 -0.000765500 0.005996451 -0.005274639 0.000823960 -0.001772113 -0.007431579 0.000123547 0.007893584 -0.005150644 -0.007344386 -0.003331818 -0.007771951 0.008743241 -0.005452802 -0.003483588 -0.000537454 0.006371572 0.001528890 0.000588692 0.002200618 -0.000729834 -0.003571723 0.000650659 -0.003879739 0.003363422 -0.001504575 -0.002206647 0.003364566 0.001020913 -0.003644505 -0.003343153 0.000984932 0.000714700 0.000641329 -0.001490082 -0.001936096 0.005378586 0.000007565 -0.000501541 -0.001013175 0.001495023 0.000255726 -0.004228006 0.001334866 0.004398301 -0.011276396 -0.003958741 0.005053737 0.012789649 0.010882788 -0.021283617 -0.015079199 -0.002112318 0.009312637 0.009943087 -0.002721158 0.000137488 0.005129716 0.002066242 0.000951053 -0.004903499 -0.004823109 0.000418947 -0.002006222 -0.000760058 0.001533073 0.000902669 -0.000454421 0.001570519 -0.001055634 0.003481988 0.002858102 0.001654023 0.004450291 0.000130825 -0.005569147 -0.002064699 -0.006277245 0.000921465 -0.003876054 0.003042169 -0.000313868 -0.003951313 -0.002005002 0.005823618 0.005580889 -0.004041118 -0.000185223 0.001052888 0.004208739 -0.000281055 0.002631890 -0.001376424 -0.002423866 0.000686638 -0.002010336 0.003256631 -0.001826128 -0.002451943 0.003218868 0.001018097 -0.003179549 -0.003653577 -0.002233443 0.002238574 -0.001737769 -0.002983052 0.001365933 0.004162294 0.000090927 0.003989737 0.001855297 0.003070418 0.002816753 -0.006000144 0.001888464 0.007285638 -0.000979300 0.003408585 0.003160070 -0.006936719 0.007831699 -0.001756085 -0.005466633 -0.002255455 0.000029024 -0.009188667 0.041744884 0.006939605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1845.66144306947 -1845.66152095079 -0.000077881314 -1845.66152226961 -0.000001318823 -1845.66198394243 -0.000461672817 -1845.66198821354 -0.000004271113 -1845.66198640162 0.000001811919 -1845.66198945281 -0.000003051191 -1845.66198947232 -0.000000019507 -1845.66198947396 -0.000000001641 -1845.66198947426 -0.000000000306 -1845.66198947431 -0.000000000048 -1845.66198947425 0.000000000061 -1845.66198947 12 1.838317312726e+03 -8.885365954104e+03 2.928570531667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 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. (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 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 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 -100.713814 -100.699574 -18.832548 -18.789652 -10.070003 -9.982125 -9.960868 -9.950109 -9.922571 -9.918597 -9.917380 -9.916607 -9.913952 -9.912219 -9.909577 -9.905829 -9.904600 -9.904293 -9.901150 -9.899140 -9.897986 -9.894815 -9.883800 -9.879396 -9.192707 -9.178324 -7.019199 -7.004398 -7.004219 -7.003995 -6.990683 -6.990320 -1.022153 -0.964878 -0.811544 -0.790390 -0.776865 -0.746136 -0.745768 -0.708165 -0.691390 -0.685305 -0.678946 -0.673390 -0.646118 -0.627178 -0.609856 -0.579473 -0.566159 -0.556475 -0.549680 -0.537921 -0.520937 -0.513213 -0.499614 -0.476592 -0.454436 -0.440572 -0.435458 -0.428709 -0.417534 -0.412246 -0.411241 -0.403469 -0.400821 -0.399751 -0.392404 -0.384504 -0.381229 -0.375941 -0.369514 -0.358227 -0.356732 -0.346662 -0.341870 -0.334109 -0.330623 -0.321470 -0.314796 -0.313016 -0.310938 -0.305683 -0.299869 -0.291349 -0.289272 -0.285621 -0.281468 -0.276240 -0.274337 -0.270770 -0.268448 -0.264305 -0.260207 -0.238456 -0.224888 -0.213627 -0.186827 -0.069042 -0.051386 -0.044768 -0.036948 -0.022388 -0.021005 0.044852 0.048831 0.076809 0.079459 0.080975 0.089080 0.091004 0.092744 0.094149 0.097770 0.107277 0.108593 0.119950 0.124298 0.131380 0.139666 0.141569 0.148349 0.150526 0.152986 0.158629 0.162009 0.166555 0.168446 0.169704 0.173594 0.178513 0.179866 0.183019 0.188695 0.192197 0.197082 0.201075 0.203314 0.209495 0.211713 0.216450 0.223380 0.230551 0.235978 0.239973 0.245698 0.256706 0.261929 0.262154 0.275012 0.280591 0.281587 0.291379 0.292710 0.294060 0.298454 0.300660 0.305635 0.319148 0.320807 0.324281 0.332686 0.335848 0.339503 0.344558 0.358194 0.362844 0.364757 0.371494 0.378606 0.380587 0.387628 0.389685 0.392536 0.403235 0.406622 0.418037 0.419569 0.425673 0.427700 0.438764 0.443902 0.444723 0.451725 0.461722 0.464294 0.471394 0.473679 0.490522 0.493071 0.506848 0.508030 0.523338 0.547248 0.550343 0.562611 0.572881 0.581303 0.582561 0.591120 0.600331 0.612985 0.616130 0.621986 0.629751 0.633909 0.637234 0.650157 0.659497 0.672497 0.684664 0.691639 0.711677 0.716052 0.734863 0.736955 0.741270 0.771971 0.781010 0.792009 0.797965 0.810800 0.818817 0.834889 0.859568 0.864064 0.878695 0.898096 0.909114 0.915367 0.922640 0.929028 0.936149 0.957194 0.964096 0.983028 0.989202 1.012630 1.017969 1.030244 1.037278 1.048786 1.053621 1.056801 1.068328 1.076452 1.082424 1.093458 1.098341 1.105544 1.109412 1.115265 1.130358 1.136704 1.163447 1.171075 1.182306 1.191911 1.224667 1.234650 1.243639 1.253033 1.290196 1.319135 1.334319 1.361374 1.414732 1.433008 1.484935 1.502887 1.582751 1.746283 1.794864 5.860359 5.874346 5.887090 5.894267 5.918395 5.921710 8.620030 8.705586 22.298120 22.334741 22.417255 22.510899 22.513758 22.539544 22.567704 22.574252 22.585305 22.588287 22.632993 22.655107 22.661249 22.669013 22.696848 22.718511 22.723996 22.734583 22.777184 22.798816 41.519918 41.563520 217.492560 217.587640 137.016900 137.017012 29.114883 29.116505 15.961163 15.957008 15.957107 15.958373 15.954138 15.954580 15.954146 15.954176 15.954523 15.957520 15.957665 15.954506 15.953740 15.955100 15.954669 15.954415 15.957915 15.957968 15.957233 15.957228 21.398034 21.398121 20.478212 20.497845 20.498094 20.479531 20.497007 20.497618 2.538951 2.538548 2.231913 1.759913 1.555826 2.590260 2.018280 1.542316 1.622022 1.667184 1.584183 1.609183 1.561424 1.774634 1.919154 1.511658 1.485983 1.450971 1.532592 1.504956 1.510458 1.325112 1.285645 1.420180 1.397400 1.718031 1.578462 1.428522 1.451208 1.317868 1.154124 0.988548 1.522733 1.208213 1.165401 1.209132 1.176010 1.327831 1.181531 1.267513 1.286909 1.357229 1.385814 1.427766 1.392687 1.282013 1.319174 1.553592 1.359320 1.367277 1.524580 1.951552 1.375706 1.754640 1.636084 2.205488 1.579160 1.611346 2.319699 1.627453 2.470900 1.162089 1.138055 1.605950 1.697369 2.837704 1.416014 1.828753 1.404344 1.640909 2.449869 1.870665 2.224058 1.461451 1.230421 1.058255 1.395852 1.420035 1.231181 1.486431 1.565543 1.219116 1.223335 1.168652 1.049581 1.226835 1.322038 1.159456 1.281745 1.222962 1.308403 1.472538 1.374323 1.218196 1.194005 1.320493 1.298577 1.234846 1.150566 1.388502 1.735695 1.506695 1.249046 1.349610 1.180127 1.236799 1.483231 1.378691 1.363008 1.155051 1.297583 1.506246 1.335094 1.325798 1.409215 1.312147 1.302668 1.657495 1.430966 1.544454 1.395801 1.871673 1.441118 1.869853 1.657200 1.501317 1.545707 1.899515 1.489412 1.539940 1.508777 1.803603 1.708201 1.537398 1.522002 1.705045 1.947588 2.133466 2.084107 1.885133 2.110332 1.810050 2.124896 1.813946 1.874488 2.059004 2.300059 1.864286 2.101420 2.031238 2.306007 2.143281 1.976225 2.186877 2.065756 1.981649 2.005244 2.030990 2.115761 2.053466 2.126779 2.058619 2.105528 2.071289 2.937129 2.088009 2.552697 2.375385 3.033626 2.677888 3.071918 2.839211 2.511812 2.504118 2.169602 2.523232 2.402275 2.434344 2.221150 3.131723 1.971432 2.714566 2.771878 2.600264 2.448154 2.448169 2.645649 2.470986 2.796891 2.845035 2.604896 2.799945 2.877480 2.544388 3.023835 2.897456 3.018445 2.907048 2.796759 2.913622 3.174073 3.214594 3.134883 2.987434 2.942741 2.983924 2.896836 2.787317 2.804668 2.803730 2.938828 2.832003 2.874676 2.698126 2.653987 2.840516 2.862786 2.661969 2.689251 2.630949 2.737457 2.751174 2.849741 2.748234 2.803675 2.947042 2.599283 2.907663 2.777686 2.839682 2.708125 2.774921 2.788965 2.829284 2.822312 2.970200 2.960079 3.138017 5.401260 5.386443 16.522971 16.516734 16.554355 16.521806 16.550867 16.552856 34.755275 34.788855 57.407863 57.405438 57.390034 57.409600 57.396822 57.406344 57.411135 57.408819 57.408028 57.405312 57.400857 57.396114 57.390277 57.387347 57.397185 57.397735 57.383593 57.396741 57.384005 57.385028 105.843387 105.841342 561.680527 561.796635 1.838317312726D+03 PT9813.500S 2018-03-15T08:37:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl Cl O O 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 0.095469 0.091043 -0.168187 -0.259493 -0.248738 -0.245074 -0.407567 -0.405970 0.573957 0.568674 -0.721979 -0.722596 -0.408258 -0.410556 -0.413387 -0.413356 -0.382864 -0.390782 -0.375796 -0.406100 0.370208 0.321486 -0.584501 -0.540442 0.202989 0.200150 0.198025 0.204957 0.205616 0.194111 0.211637 0.218563 0.236036 0.210154 0.216820 0.240988 0.234058 0.235600 0.227971 0.229066 0.259281 0.259912 0.253985 0.242363 0.316599 0.244087 0.219757 0.222082 0.00000 -9.98213 -9.96087 -9.95011 -9.92257 -9.91860 -9.91738 -9.91661 -9.91395 -9.91222 -9.90958 -9.90583 -9.90460 -9.90429 -9.90115 -9.89914 -9.89799 -9.89481 -9.88380 -9.87940 -9.19271 -9.17832 -7.01920 -7.00440 -7.00422 -7.00399 -6.99068 -6.99032 -1.02215 -0.96488 -0.81154 -0.79039 -0.77687 -0.74614 -0.74577 -0.70816 -0.69139 -0.68531 -0.67895 -0.67339 -0.64612 -0.62718 -0.60986 -0.57947 -0.56616 -0.55648 -0.54968 -0.53792 -0.52094 -0.51321 -0.49961 -0.47659 -0.45444 -0.44057 -0.43546 -0.42871 -0.41753 -0.41225 -0.41124 -0.40347 -0.40082 -0.39975 -0.39240 -0.38450 -0.38123 -0.37594 -0.36951 -0.35823 -0.35673 -0.34666 -0.34187 -0.33411 -0.33062 -0.32147 -0.31480 -0.31302 -0.31094 -0.30568 -0.29987 -0.29135 -0.28927 -0.28562 -0.28147 -0.27624 -0.27434 -0.27077 -0.26845 -0.26431 -0.26021 -0.23846 -0.22489 -0.21363 -0.18683 -0.06904 -0.05139 -0.04477 -0.03695 -0.02239 -0.02101 0.04485 0.04883 0.07681 0.07946 0.08098 0.08908 0.09100 0.09274 0.09415 0.09777 0.10728 0.10859 0.11995 0.12430 0.13138 0.13967 0.14157 0.14835 0.15053 0.15299 0.15863 0.16201 0.16655 0.16845 0.16970 0.17359 0.17851 0.17987 0.18302 0.18870 0.19220 0.19708 0.20108 0.20331 0.20950 0.21171 0.21645 0.22338 0.23055 0.23598 0.23997 0.24570 0.25671 0.26193 0.26215 0.27501 0.28059 0.28159 0.29138 0.29271 0.29406 0.29845 0.30066 0.30564 0.31915 0.32081 0.32428 0.33269 0.33585 0.33950 0.34456 0.35819 0.36284 0.36476 0.37149 0.37861 0.38059 0.38763 0.38968 0.39254 0.40323 0.40662 0.41804 0.41957 0.42567 0.42770 0.43876 0.44390 0.44472 0.45173 0.46172 0.46429 0.47139 0.47368 0.49052 0.49307 0.50685 0.50803 0.52334 0.54725 0.55034 0.56261 0.57288 0.58130 0.58256 0.59112 0.60033 0.61299 0.61613 0.62199 0.62975 0.63391 0.63723 0.65016 0.65950 0.67250 0.68466 0.69164 0.71168 0.71605 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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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74386 1.22398 0.97475 1.01099 1.09512 0.91050 1.78942 1.79896 1.79849 0.22840 0.22773 0.22777 0.75284 0.87414 0.86796 0.69210 0.87733 0.86391 0.74386 1.22399 0.97445 1.01208 1.08732 0.91693 1.80226 1.80069 1.78390 0.22769 0.22787 0.22935 0.91312 0.89283 0.67660 0.97467 0.93316 0.58885 1.13233 0.85932 0.94802 0.88595 1.01114 1.20268 1.22541 0.14806 0.38587 0.36287 1.13233 0.85936 0.94537 0.90212 1.22300 1.06169 1.14387 0.39331 0.28181 0.32259 1.17434 0.81394 0.71912 0.65769 0.85889 0.86161 0.89325 0.06347 0.04584 0.14933 1.17435 0.81394 0.71915 0.65875 0.86565 0.85952 0.88630 0.07611 0.04286 0.13728 1.17429 0.81422 0.72218 0.64182 0.90001 0.86250 0.89221 0.13650 0.12738 0.15017 1.17430 0.81421 0.72276 0.63896 0.86635 0.89273 0.89397 0.08857 0.17072 0.15249 1.17440 0.81388 0.75437 0.42122 0.86319 0.84592 0.86979 -0.06089 -0.01977 -0.21236 1.17437 0.81392 0.75035 0.41869 0.81642 0.90007 0.87259 0.05975 -0.14878 -0.20479 1.17425 0.81433 0.72265 0.69995 0.89982 0.91620 0.88814 0.19735 0.21469 0.18152 1.17425 0.81433 0.72274 0.70021 0.89257 0.92341 0.88822 0.18641 0.22313 0.18360 1.17440 0.81400 0.75407 0.56139 0.87681 0.84407 0.88916 0.16356 0.13823 0.19643 1.17436 0.81396 0.74760 0.57421 0.86879 0.85785 0.89097 0.10804 0.19892 0.17507 1.17440 0.81401 0.75296 0.55896 0.81150 0.91196 0.88651 0.22559 0.08195 0.20790 1.17436 0.81396 0.74636 0.57010 0.81562 0.91713 0.88463 0.19497 0.13656 0.16443 1.17435 0.81407 0.75005 0.55720 0.87381 0.87378 0.88005 0.09869 0.19468 0.14485 1.17432 0.81406 0.74666 0.54812 0.89363 0.85267 0.88995 0.18285 0.12022 0.14924 1.17435 0.81409 0.74888 0.54906 0.81737 0.93328 0.87621 0.18858 0.11593 0.13596 1.17431 0.81409 0.74382 0.54343 0.84164 0.90615 0.88962 0.25372 0.03097 0.18122 1.17447 0.81401 0.77448 0.33374 0.78236 0.80840 0.93587 -0.01570 0.07296 -0.03898 1.17448 0.81403 0.77537 0.32910 0.84111 0.76892 0.91679 0.10427 -0.01292 -0.02314 1.17465 0.81400 0.74163 0.83728 0.75526 0.94783 0.74311 0.10904 0.21354 0.12892 1.17435 0.81432 0.74815 0.68590 0.88297 0.95303 0.79911 0.14899 0.22140 0.10934 0.51712 0.27300 0.51712 0.27486 0.51685 0.26549 0.51533 0.28782 0.51521 0.28811 0.51716 0.27023 0.51053 0.28040 0.51118 0.27397 0.51083 0.25494 0.51058 0.28153 0.51130 0.27673 0.51015 0.25009 0.51556 0.24621 0.51613 0.25205 0.51628 0.25336 0.51734 0.25966 0.51057 0.23241 0.51206 0.22700 0.51163 0.23959 0.51611 0.24756 0.50641 0.17563 0.51308 0.24130 0.51190 0.26940 0.51187 0.26943 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 Cl Cl O O 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 0.041744 -0.009605 -0.161645 -0.265441 -0.237481 -0.233912 -0.421280 -0.415045 0.550233 0.547397 -0.708904 -0.708875 -0.412120 -0.409764 -0.425749 -0.418129 -0.361520 -0.371735 -0.353697 -0.378983 0.358373 0.312000 -0.465259 -0.537557 0.209888 0.208014 0.217663 0.196849 0.196675 0.212608 0.209078 0.214851 0.234231 0.207887 0.211972 0.239760 0.238230 0.231818 0.230365 0.223002 0.257026 0.260941 0.248778 0.236333 0.317958 0.245620 0.218701 0.218703 0.00000 1.40040744e+00 -1.29740529e+00 -8.49244920e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5595 -3.2977 -2.1586 5.3107 -165.6653 -155.6446 -151.7416 15.4797 -8.2067 -10.0559 -7.9815 2.0392 5.9422 15.4797 -8.2067 -10.0559 329.7214 -34.4017 -47.9044 125.9882 -44.6211 -69.0270 95.8342 -1.7465 -37.0677 -10.3685 -11676.1003 -4546.8139 -1371.4411 935.1597 204.2700 595.2849 -128.0284 274.0396 -32.1856 -2612.8181 -2146.5949 -965.2216 -194.6286 -6.6135 199.7948 0 -1845.6619895 3.338E-9 3.189E-5 -5.9340141,1.5161178,4.4178963,11.5087727,-6.101506,-7.4762798 C01 [X(C20H24Cl2O2)] 1.4004074 -1.2974053 -0.8492449 @ 0.000009360 0.000003273 0.000015976 -0.000018730 -0.000007596 -0.000060076 -0.000123584 -0.000022292 0.000104452 0.000005553 -0.000066083 0.000004310 0.000100687 0.000073348 0.000060696 -0.000074707 -0.000043740 -0.000040803 -0.000085678 -0.000043413 -0.000046124 0.000030202 0.000022232 0.000029862 -0.000024097 0.000050552 -0.000027580 0.000025278 0.000028840 -0.000036858 0.000042586 0.000009246 0.000029933 -0.000033397 -0.000031368 -0.000039703 0.000031378 -0.000056349 0.000017083 0.000001024 0.000003097 0.000032757 -0.000015365 -0.000006399 0.000004312 -0.000016486 -0.000023736 0.000005429 -0.000065064 0.000056213 -0.000010630 -0.000008765 0.000000674 0.000026452 -0.000015134 0.000001625 0.000023544 0.000001337 0.000014200 0.000009064 0.000100831 -0.000051201 -0.000048505 0.000024321 0.000032416 -0.000025853 0.000112494 0.000070465 -0.000002233 0.000003558 -0.000005114 -0.000023087 0.000000045 0.000007502 -0.000002466 0.000017146 -0.000000581 0.000015381 0.000003634 -0.000000366 0.000001528 -0.000001794 0.000001555 0.000008734 0.000003291 -0.000011686 -0.000006222 -0.000013098 -0.000006027 -0.000013805 -0.000017701 0.000002628 -0.000004549 -0.000005891 0.000001486 -0.000010943 0.000000176 -0.000009422 -0.000005246 0.000008647 0.000007549 -0.000002473 -0.000001408 0.000000637 0.000004189 0.000003009 -0.000003593 0.000002828 0.000000026 0.000003466 0.000006146 0.000014443 -0.000002042 -0.000011246 0.000003029 -0.000000797 -0.000003731 -0.000005578 -0.000000958 0.000003703 0.000003067 -0.000004428 0.000009935 -0.000003325 0.000007959 -0.000018518 0.000005823 -0.000004628 -0.000005708 -0.000004481 0.000001708 0.000006521 -0.000015848 -0.000010182 -0.000001943 0.000002405 -0.000000391 0.000002018 -0.000006109 0.000008260 0.000008251 0.000002893 0.000003464 0.000015195 343.11879999999974 AuxInfo=1/0/N:12,11,24,8,7,15,16,13,14,19,20,17,18,10,9,22,21,6,5,23,1,2,4,3/E:(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:48ClClOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s9;s10;s10;s13;s14;s15;s16;s3s17s18;s4s19s20;s1s2s3;s4;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000271903 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H24Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.11879999999974 0 1 AuxInfo=1/0/N:12,11,24,8,7,15,16,13,14,19,20,17,18,10,9,22,21,6,5,23,1,2,4,3/E:(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:48ClClOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s9;s10;s10;s13;s14;s15;s16;s3s17s18;s4s19s20;s1s2s3;s4;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21377.inp" -scrdir="/scratch/" chk=000271903-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 000271903 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 35 35 16 16 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 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 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 (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| 0.000739 0.000122 0.095179 0.024245 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.431299e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2272.8160676444 304 696 304 97 97 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 48 48 48 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 0 343.11879999999974 AuxInfo=1/0/N:12,11,24,8,7,15,16,13,14,19,20,17,18,10,9,22,21,6,5,23,1,2,4,3/E:(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:48ClClOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s9;s10;s10;s13;s14;s15;s16;s3s17s18;s4s19s20;s1s2s3;s4;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.063953 0.000000 2.635383 2.760548 0.000000 10.026131 8.888006 7.653710 0.000000 8.245360 7.316275 5.798095 6.509976 0.000000 9.049800 7.653566 6.510409 5.790678 1.582046 0.000000 8.773609 7.913583 6.559939 8.043049 1.556421 2.621225 0.000000 10.560236 9.136237 8.044163 6.549081 2.615910 1.557172 3.036115 0.000000 6.729378 5.894054 4.267267 6.359012 1.531347 2.549736 2.556648 3.947361 0.000000 8.982040 7.607518 6.356438 4.258830 2.552988 1.532301 3.952741 2.557575 3.002782 0.000000 8.384130 8.036529 6.429288 8.952669 2.593956 4.008032 1.544664 4.500171 3.042742 5.144271 0.000000 11.490122 9.762555 8.952304 6.409713 4.002758 2.591768 4.502096 1.544451 5.139223 3.038268 6.006094 0.000000 6.193555 5.851472 3.699969 5.904692 2.567599 3.548386 3.702773 4.933368 1.418229 3.465038 3.827354 6.081697 0.000000 6.068037 4.847838 3.775981 7.078957 2.569429 3.229061 3.102153 4.623007 1.417455 3.814143 3.561218 5.647470 2.428376 0.000000 8.558262 6.881741 5.983472 3.688310 3.590135 2.572291 4.969693 3.680713 3.532929 1.419244 6.133166 3.770495 3.878392 3.951726 0.000000 9.646774 8.595065 7.019393 3.764919 3.201783 2.569922 4.604548 3.127367 3.767658 1.416329 5.614513 3.601792 3.824696 4.863424 2.424753 0.000000 4.872521 4.819278 2.396581 6.251963 3.871243 4.741711 4.877032 6.212623 2.467753 4.523841 4.825736 7.262432 1.409188 2.818061 4.562185 4.937300 0.000000 4.709120 3.512462 2.513589 7.382415 3.877631 4.508168 4.438785 5.969534 2.473238 4.801544 4.621826 6.900664 2.824810 1.412780 4.625622 5.790734 2.458289 0.000000 8.836978 7.260503 6.326994 2.386439 4.773995 3.873875 6.241398 4.858551 4.578460 2.468089 7.305204 4.777208 4.545851 5.053684 1.407449 2.813355 5.007867 5.477488 0.000000 9.909324 8.920817 7.328444 2.501083 4.493436 3.879217 5.958723 4.455717 4.770661 2.473487 6.877820 4.648480 4.505858 5.808194 2.819546 1.413570 5.360526 6.506972 2.450921 0.000000 3.962897 3.510208 1.437736 6.994094 4.364004 5.118287 5.154697 6.636707 2.832692 5.087175 5.140307 7.607190 2.426317 2.426213 4.891466 5.806474 1.407885 1.411030 5.451931 6.299203 0.000000 9.519172 8.299719 7.001281 1.405678 5.146216 4.388654 6.664981 5.176800 5.112873 2.856377 7.633935 5.153114 4.828862 5.886921 2.443124 2.443591 5.390817 6.366367 1.416288 1.417188 6.134999 0.000000 1.849454 1.915913 1.392312 8.855920 6.643805 7.345875 7.184718 8.849993 5.136625 7.365045 6.993204 9.736457 4.836348 4.323536 6.938092 8.171489 3.650482 2.927241 7.376379 8.562664 2.435435 8.188695 0.000000 10.934417 10.088300 8.604180 1.463568 7.262143 6.664058 8.776279 7.264534 7.227299 5.160092 9.590019 7.174006 6.631759 8.121109 4.894118 4.303294 7.034455 8.468051 3.725007 2.890796 7.959721 2.452194 9.882393 0.000000 8.662755 8.020961 6.204906 6.302023 1.110676 2.181069 2.160491 2.901303 2.146692 2.722128 2.823175 4.311104 2.608675 3.449871 3.945899 2.837446 4.015046 4.617743 4.923315 4.086578 4.817649 4.983214 7.188416 6.847226 0.000000 8.762953 7.066169 6.307098 6.199935 2.183687 1.111112 2.909880 2.161855 2.723719 2.149083 4.321711 2.823141 3.909575 2.876549 2.612699 3.453418 4.894914 4.109645 4.018441 4.621717 4.961864 4.844008 6.978827 7.242767 3.077999 0.000000 9.869222 8.974370 7.623944 8.337534 2.181656 2.842651 1.105422 2.654227 3.499836 4.211242 2.165003 4.119336 4.563166 4.142738 5.381378 4.694873 5.830995 5.509785 6.638984 6.096672 6.206894 6.945752 8.282027 8.976230 2.466793 3.288931 0.000000 8.677719 7.536757 6.560004 8.449499 2.195752 2.844912 1.109584 3.283074 2.869600 4.284116 2.184161 4.548187 4.204852 2.894481 5.080357 5.195479 5.209369 4.215686 6.437094 6.536204 5.193798 7.068832 7.005882 9.321396 3.085305 2.697730 1.772225 0.000000 10.981870 9.806144 8.443957 6.542715 2.836137 2.194034 3.280136 1.109641 4.273535 2.865372 4.541089 2.182687 5.041668 5.203826 4.182322 2.913431 6.404672 6.538266 5.187395 4.226285 7.033588 5.208082 9.352110 7.046039 2.684237 3.084988 2.712864 3.831868 0.000000 10.755865 9.331222 8.346495 7.615657 2.841213 2.186564 2.658046 1.105989 4.210857 3.503939 4.121482 2.166135 5.364804 4.706521 4.550669 4.163474 6.627711 6.104529 5.819721 5.525207 6.923858 6.231862 9.026026 8.354811 3.284840 2.472449 2.089957 2.717768 1.774236 0.000000 8.696125 8.610895 6.712614 8.803904 2.841604 4.319151 2.198042 4.744508 3.361357 5.254829 1.106798 6.288246 3.798767 4.200924 6.357913 5.443652 4.866499 5.196827 7.407059 6.637079 5.454002 7.532045 7.424823 9.283806 2.621292 4.865827 2.539882 3.109895 4.529480 4.520848 0.000000 9.056174 8.724127 7.277361 9.997035 3.549288 4.812455 2.195797 5.071513 4.073465 6.075222 1.105536 6.535934 4.913415 4.393770 7.074980 6.571733 5.845209 5.417137 8.299781 7.877491 6.042546 8.658373 7.700881 10.633406 3.808499 5.035889 2.485590 2.532815 5.125380 4.480059 1.786491 0.000000 7.334761 7.123683 5.508136 8.972271 2.892461 4.360292 2.205389 5.152224 2.747400 5.364723 1.104172 6.608419 3.414654 3.009234 6.158128 5.935226 4.150223 3.826909 7.284236 7.101646 4.304117 7.706083 5.989931 9.680824 3.253808 4.521241 3.097986 2.549106 5.307236 4.859138 1.784342 1.787496 0.000000 11.278093 9.313000 8.812544 6.700956 4.318809 2.843090 4.750153 2.198255 5.256856 3.363149 6.293909 1.106824 6.312971 5.487962 3.745937 4.242417 7.371166 6.671151 4.824206 5.227613 7.515563 5.474348 9.476914 7.636231 4.860509 2.624707 4.520841 4.540535 3.109119 2.539942 6.741549 6.788151 6.783402 0.000000 12.524668 10.813522 9.998606 7.249571 4.807761 3.548604 5.075909 2.196171 6.071100 4.067039 6.537266 1.105683 7.028095 6.602239 4.853121 4.432692 8.260835 7.899708 5.788389 5.441082 8.632688 6.047473 10.768248 7.894643 5.024059 3.811690 4.480736 5.135774 2.530663 2.489234 6.783170 6.935550 7.258351 1.786851 0.000000 11.546524 9.841247 8.956665 5.479498 4.347202 2.881110 5.147179 2.202516 5.349115 2.731273 6.600788 1.103915 6.084262 5.964565 3.334359 3.051668 7.218902 7.118703 4.079962 3.853756 7.666768 4.305031 9.839970 6.197865 4.503226 3.244050 4.851934 5.307731 2.545709 3.097187 6.769521 7.250065 7.142612 1.783983 1.788952 0.000000 6.992568 6.853445 4.561460 5.603102 2.766177 3.728059 3.970578 4.927787 2.175653 3.461989 4.056021 6.096178 1.095729 3.424033 4.099545 3.399197 2.165463 3.920462 4.607907 3.996832 3.416972 4.563641 5.779844 6.112621 2.347061 4.354904 4.638597 4.693123 4.798994 5.463218 3.736149 5.153790 3.859729 6.507134 6.975941 5.999320 0.000000 6.785894 5.265263 4.666463 7.662633 2.779351 3.179397 2.918692 4.369024 2.181416 4.074806 3.601915 5.309272 3.428485 1.096520 4.230976 5.269505 3.914456 2.160707 5.478398 6.329646 3.413744 6.415987 4.994909 8.758614 3.831027 2.551391 3.879750 2.335785 5.109851 4.254885 4.443705 4.237602 3.203085 5.006574 6.199726 5.791661 4.339441 0.000000 8.229356 6.247432 5.749777 4.549855 3.794831 2.773041 4.987689 3.934827 3.577972 2.177412 6.183036 3.966181 4.157858 3.588799 1.096812 3.422233 4.689665 4.186816 2.163956 3.916304 4.696145 3.431781 6.523809 5.852926 4.413994 2.349774 5.492975 4.859716 4.662871 4.614915 6.587366 7.056500 6.116921 3.639159 5.060968 3.746476 4.628868 3.689261 0.000000 10.171597 9.310383 7.574196 4.655889 3.128323 2.779129 4.330659 2.961409 4.000074 2.180567 5.244913 3.672117 4.085080 5.235424 3.426562 1.097591 5.341701 6.278491 3.910790 2.162519 6.304826 3.429268 8.725987 4.946909 2.475726 3.835069 4.231821 5.086261 2.378285 3.912517 4.926045 6.140417 5.726890 4.507972 4.311533 3.280720 3.486546 5.604386 4.339715 0.000000 4.766973 5.212682 2.569384 6.260652 4.758419 5.618568 5.804670 7.053161 3.465760 5.211880 5.640342 8.081065 2.192026 3.911674 5.213190 5.395542 1.093809 3.439775 5.407671 5.589838 2.164826 5.593312 3.917873 6.894368 4.711741 5.865913 6.707905 6.228467 7.137279 7.539340 5.520092 6.659893 4.975551 8.255739 9.073054 7.937513 2.518337 5.007950 5.462182 5.785135 0.000000 4.517425 2.849065 2.795815 8.117359 4.745953 5.233538 5.130714 6.636310 3.458497 5.597353 5.329606 7.458157 3.918482 2.177495 5.271008 6.696998 3.454206 1.094405 6.121866 7.402936 2.191218 7.145299 2.688072 9.286108 5.584153 4.643428 6.190776 4.699598 7.315586 6.680802 6.028719 5.988221 4.503041 7.082623 8.444359 7.732802 5.013965 2.481284 4.642023 7.229906 4.346740 0.000000 8.753729 6.992536 6.385664 2.565128 5.660454 4.759230 7.090898 5.776781 5.287683 3.464720 8.141251 5.571689 5.227671 5.539037 2.188079 3.907500 5.446128 5.747268 1.094275 3.434162 5.702854 2.165939 7.347446 4.025171 5.905231 4.711489 7.554394 7.177185 6.199377 6.687850 8.310192 9.128736 8.025903 5.453991 6.580079 4.883776 5.411072 5.944074 2.511759 5.004838 5.793488 6.248483 0.000000 10.595566 9.821902 8.062224 2.792208 5.213176 4.742470 6.617499 5.139981 5.563317 3.455337 7.425410 5.349099 5.156075 6.706736 3.913852 2.172950 6.008074 7.397903 3.450556 1.094473 7.077428 2.192816 9.350819 2.588313 4.613826 5.583964 6.664153 7.305861 4.702121 6.198188 7.037766 8.410621 7.706672 6.052868 6.004296 4.524849 4.459342 7.269868 5.010647 2.474492 6.094435 8.340142 4.346407 0.000000 2.430100 2.436022 2.105258 9.449740 6.413645 7.223237 6.722999 8.658693 4.977652 7.469822 6.424825 9.623853 4.893157 4.037931 7.184630 8.343070 3.898926 2.734569 7.808016 8.901197 2.636508 8.650946 1.099050 10.483445 7.027171 6.815665 7.828006 6.467329 9.183968 8.702699 6.949065 7.017669 5.380979 9.348777 10.608537 9.848564 5.884595 4.573560 6.717112 8.806833 4.346153 2.356360 7.875310 9.708163 0.000000 11.341715 10.505430 9.136150 2.047891 8.277138 7.662581 9.806154 8.295425 8.147271 6.140761 10.609209 8.130028 7.500856 8.964093 5.718879 5.369916 7.761072 9.197444 4.434139 3.963731 8.628179 3.329686 10.390210 1.099957 7.897322 8.172937 10.039803 10.317126 8.117077 9.386735 10.315331 11.664413 10.649199 8.528970 8.849279 7.128706 7.027095 9.618476 6.597723 6.043742 7.539834 9.964448 4.494028 3.682124 11.071452 0.000000 11.807156 10.876236 9.395064 2.133954 7.370789 6.660670 8.822822 7.024916 7.561142 5.213455 9.714109 6.813353 7.098821 8.520812 5.126043 4.230100 7.679243 9.024568 4.096628 2.877797 8.630004 2.778372 10.668786 1.107908 6.906166 7.307091 8.886674 9.394283 6.721718 8.127557 9.383689 10.712428 9.927026 7.365497 7.410346 5.788455 6.519023 9.071628 6.126646 4.738182 7.626647 9.859618 4.525865 2.379734 11.198358 1.804644 0.000000 10.508392 9.958488 8.217608 2.134050 7.015687 6.654078 8.519846 7.325845 6.924283 5.209947 9.177447 7.460864 6.162638 7.917455 5.122698 4.227859 6.540667 8.232917 4.093279 2.877049 7.594970 2.776132 9.550776 1.107907 6.485808 7.322906 8.752343 9.156816 7.011062 8.385607 8.775623 10.235150 9.241897 7.996411 8.196165 6.563834 5.529395 8.648708 6.121057 4.739567 6.285217 9.121641 4.521042 2.385131 10.144343 1.804460 1.809242 0.000000 C20H24Cl2O2 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 0 343.11879999999974 AuxInfo=1/0/N:12,11,24,8,7,15,16,13,14,19,20,17,18,10,9,22,21,6,5,23,1,2,4,3/E:(6,7)(8,9)(10,11)(12,13)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:48ClClOOCCCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s6;s7;s8;s9;s9;s10;s10;s13;s14;s15;s16;s3s17s18;s4s19s20;s1s2s3;s4;s5;s6;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2414326 0.1015281 0.0819490 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= 20100 NPrTT= 99364 LenC2= 16646 LenP2D= 50703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 5.57D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 281 283 283 284 284 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1845.25154413952 -1844.83831208445 0.413232055071 -1845.42563761562 -0.587325531161 -1845.61910381893 -0.193466203319 -1845.63746795503 -0.018364136099 -1845.65932018758 -0.021852232551 -1845.66123012586 -0.001909938275 -1845.66154664129 -0.000316515434 -1845.66163936416 -0.000092722865 -1845.66164448782 -0.000005123666 -1845.66202161625 -0.000377128426 -1845.66202576840 -0.000004152147 -1845.66202398211 0.000001786283 -1845.66202662917 -0.000002647054 -1845.66202667142 -0.000000042254 -1845.66202667336 -0.000000001940 -1845.66202667354 -0.000000000178 -1845.66202667362 -0.000000000081 -1845.66202667364 -0.000000000017 -1845.66202667 19 1.838317471022e+03 -8.885365704126e+03 2.928570138786e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 402653184 MDV= 402462499 LenX= 402462499 LenY= 402369642 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652396 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= 720000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 3.86D+02 1.15D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 1.31D+02 2.19D+00. 144 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 6.20D-01 8.79D-02. 144 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 3.61D-04 2.66D-03. 88 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 6.59D-08 2.19D-05. 6 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 6.98D-12 1.90D-07. 3 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 2.60D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 673 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.745 -15.574 253.516 -15.017 -12.162 204.801 415.496 -41.870 436.769 -67.030 -38.775 422.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9218.400S 2018-03-15T09:16:34.000+01:00 -100.71383 -100.69957 -18.83256 -18.78965 -10.07001 -9.98213 -9.96085 -9.95011 -9.92258 -9.91861 -9.91739 -9.91661 -9.91398 -9.91221 -9.90958 -9.90581 -9.90460 -9.90429 -9.90115 -9.89912 -9.89798 -9.89482 -9.88379 -9.87939 -9.19272 -9.17832 -7.01921 -7.00442 -7.00424 -7.00399 -6.99068 -6.99031 -1.02217 -0.96488 -0.81155 -0.79038 -0.77686 -0.74614 -0.74577 -0.70817 -0.69140 -0.68531 -0.67894 -0.67339 -0.64611 -0.62718 -0.60986 -0.57948 -0.56617 -0.55647 -0.54968 -0.53792 -0.52094 -0.51321 -0.49961 -0.47659 -0.45444 -0.44058 -0.43546 -0.42871 -0.41753 -0.41225 -0.41124 -0.40347 -0.40083 -0.39975 -0.39241 -0.38452 -0.38123 -0.37594 -0.36951 -0.35823 -0.35674 -0.34666 -0.34187 -0.33411 -0.33062 -0.32147 -0.31480 -0.31302 -0.31094 -0.30568 -0.29987 -0.29136 -0.28927 -0.28563 -0.28147 -0.27625 -0.27434 -0.27077 -0.26844 -0.26431 -0.26022 -0.23847 -0.22489 -0.21364 -0.18682 -0.06905 -0.05140 -0.04478 -0.03694 -0.02239 -0.02102 0.04485 0.04883 0.07681 0.07947 0.08098 0.08908 0.09101 0.09275 0.09414 0.09777 0.10729 0.10860 0.11995 0.12431 0.13138 0.13967 0.14158 0.14834 0.15053 0.15297 0.15862 0.16201 0.16656 0.16845 0.16970 0.17359 0.17852 0.17987 0.18302 0.18869 0.19220 0.19708 0.20107 0.20328 0.20950 0.21171 0.21644 0.22339 0.23054 0.23593 0.23996 0.24566 0.25672 0.26193 0.26214 0.27501 0.28059 0.28158 0.29142 0.29269 0.29407 0.29845 0.30067 0.30565 0.31914 0.32081 0.32427 0.33270 0.33584 0.33950 0.34457 0.35818 0.36291 0.36479 0.37152 0.37860 0.38059 0.38763 0.38971 0.39254 0.40323 0.40661 0.41803 0.41957 0.42567 0.42770 0.43874 0.44391 0.44473 0.45171 0.46170 0.46427 0.47139 0.47369 0.49052 0.49311 0.50684 0.50808 0.52332 0.54723 0.55034 0.56260 0.57288 0.58130 0.58256 0.59112 0.60036 0.61297 0.61613 0.62198 0.62978 0.63388 0.63717 0.65017 0.65948 0.67250 0.68465 0.69164 0.71166 0.71602 0.73486 0.73694 0.74124 0.77196 0.78098 0.79202 0.79796 0.81078 0.81881 0.83488 0.85959 0.86407 0.87871 0.89810 0.90913 0.91538 0.92263 0.92903 0.93614 0.95722 0.96412 0.98305 0.98921 1.01263 1.01797 1.03022 1.03727 1.04880 1.05363 1.05682 1.06831 1.07646 1.08242 1.09346 1.09835 1.10555 1.10942 1.11527 1.13036 1.13673 1.16346 1.17107 1.18228 1.19193 1.22466 1.23465 1.24360 1.25302 1.29019 1.31912 1.33433 1.36136 1.41472 1.43301 1.48490 1.50288 1.58275 1.74628 1.79485 5.86039 5.87434 5.88708 5.89425 5.91840 5.92173 8.62003 8.70559 22.29812 22.33474 22.41724 22.51090 22.51375 22.53954 22.56770 22.57425 22.58531 22.58829 22.63299 22.65511 22.66125 22.66901 22.69685 22.71850 22.72400 22.73459 22.77718 22.79882 41.51990 41.56352 217.49257 217.58763 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 Cl Cl O O 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 0.041666 -0.009640 -0.161669 -0.265430 -0.237239 -0.233566 -0.421186 -0.415264 0.549792 0.546600 -0.708916 -0.708739 -0.411960 -0.409566 -0.425630 -0.417714 -0.361471 -0.371862 -0.353602 -0.379244 0.358424 0.312267 -0.465087 -0.537614 0.209809 0.207939 0.217633 0.196792 0.196723 0.212632 0.209068 0.214846 0.234232 0.207864 0.211952 0.239737 0.238200 0.231811 0.230352 0.222941 0.256989 0.260984 0.248751 0.236388 0.317956 0.245623 0.218717 0.218711 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O O C C C C C C C C C C C C C C C C C C C C 0.041666 -0.009640 -0.161669 -0.265430 -0.027430 -0.025627 -0.006761 -0.005908 0.549792 0.546600 -0.050769 -0.049187 -0.173761 -0.177755 -0.195278 -0.194773 -0.104482 -0.110878 -0.104851 -0.142856 0.358424 0.312267 -0.147131 0.145437 0.00000 1.60306534e+00 -1.08625083e+00 -7.84016792e-01 2.72745164e+02 -1.55744305e+01 2.53515860e+02 -1.50167944e+01 -1.21618859e+01 2.04800516e+02 -3.0831 0.0008 0.0009 0.0017 0.9196 6.5331 14.3290 21.0502 25.4623 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9056 20.8657 25.3321 40.2725 46.1301 61.3150 63.8778 71.0767 91.0167 101.2734 125.3238 139.9152 150.7834 161.8537 174.5476 186.3928 194.1983 229.4435 237.9263 243.1250 247.9861 273.5442 286.1074 292.1031 318.8547 341.4372 362.1765 402.1838 410.6308 414.5557 428.5516 467.5030 476.8931 489.5197 526.5485 537.3971 554.3132 577.6769 616.5612 629.9885 634.1678 696.7757 702.1502 730.8079 738.7368 754.4411 781.1943 795.2174 811.1860 817.5935 826.9770 835.8483 843.2725 849.1384 884.5751 924.3529 938.8952 949.5787 964.6816 966.5425 989.3568 996.4098 1002.5625 1006.5534 1027.8600 1043.2312 1058.7365 1076.3444 1085.3822 1093.8368 1094.5507 1112.0488 1114.8221 1128.2337 1156.1293 1160.7658 1179.1234 1185.4348 1194.0489 1202.1210 1206.3332 1224.7810 1229.1207 1246.8068 1247.7988 1277.8028 1295.2729 1301.1929 1306.2049 1326.0925 1326.6875 1331.1109 1342.6911 1384.2028 1386.3844 1390.3498 1390.3911 1413.6227 1416.9873 1435.8842 1465.9355 1467.7270 1473.1830 1473.9409 1475.6566 1476.6576 1486.2299 1487.2709 1492.7560 1500.7848 1583.5361 1593.9212 1615.6171 1621.7282 2953.0454 2955.3711 2964.7480 2972.7479 2976.1262 2976.7133 2978.5350 3031.7033 3039.7577 3041.4268 3066.9067 3067.7401 3083.1475 3085.9726 3099.7897 3113.7695 3122.9892 3125.3867 3127.2155 3138.0837 3154.4224 3158.9280 3166.1494 3172.2697 7.3376 8.9615 5.5550 4.7394 3.3590 4.2466 6.1153 3.5820 4.0228 3.2983 2.1600 3.3466 2.7766 4.2838 2.1493 2.9158 3.6194 3.5006 1.7039 1.4324 1.6205 2.1500 5.0340 6.0908 5.1162 3.8153 5.2567 4.6855 2.9347 2.9425 4.7491 4.4530 3.5566 3.2483 4.2420 2.7374 3.9404 2.5904 7.2061 6.9585 6.7866 2.7188 2.9979 3.5029 3.6499 3.5966 2.6616 3.1697 1.4254 1.6087 1.3203 1.5545 1.7526 1.6684 1.9779 1.5700 1.4285 1.4377 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