Gaussian 09 GINC-KIMIK2105 CBGUSER 000148269 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 271.63369999999986 0 1 AuxInfo=1/0/N:10,12,8,7,9,18,19,16,17,6,13,14,11,20,15,5,4,1,3,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3/rA:43ClOOCCCCCCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s4;s5;s4;s4;s6;s7;s9;s11;s11;s3s13;s3;s15;s15;s16;s17;s1s18s19;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18646.inp" -scrdir="/scratch/" chk=000148269.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000148269 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 35 16 16 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 4 5 14 15 5 7 8 6 21 9 22 23 10 24 25 26 27 28 11 29 30 31 32 33 12 13 34 35 36 14 37 38 39 16 17 18 40 19 41 20 42 20 43 1.7208 1.4334 1.427 1.4227 1.37 1.4927 1.4825 1.4827 1.4982 1.0817 1.5303 1.0967 1.0958 1.5247 1.0978 1.0967 1.0947 1.0944 1.0956 1.5113 1.0964 1.0967 1.0945 1.0944 1.0943 1.5063 1.3471 1.094 1.0943 1.0959 1.4961 1.0895 1.0957 1.0955 1.3903 1.3905 1.3949 1.0856 1.3949 1.0864 1.3949 1.0871 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 2 2 5 5 7 2 2 4 4 6 5 5 5 9 9 22 4 4 4 10 10 24 4 4 4 26 26 27 6 6 6 11 11 29 7 7 7 31 31 32 9 9 12 11 11 11 34 34 35 11 11 14 3 3 3 13 13 38 3 3 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 7 8 7 8 8 6 21 6 21 21 9 22 23 22 23 23 10 24 25 24 25 25 26 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 12 13 13 34 35 36 35 36 36 14 37 37 13 38 39 38 39 39 16 17 17 18 40 40 19 41 41 20 42 42 20 43 43 18 19 19 116.7599 113.9239 114.4749 119.5478 122.4619 114.557 114.2263 116.9451 121.9791 119.486 113.6959 111.6763 108.643 111.575 110.6692 108.8363 105.2593 112.4395 110.5188 110.4116 108.09 109.2699 105.8717 110.7698 112.8067 111.1536 107.7634 107.7609 106.3362 112.1618 109.6957 109.2613 110.1554 108.9197 106.4771 110.2275 111.4071 110.9775 108.0544 108.0846 107.968 115.2497 124.3806 120.3602 113.1304 110.8821 110.2101 108.3675 105.6972 108.3209 127.3518 117.2273 115.4117 108.4986 110.8141 108.6867 109.1857 109.2135 110.4028 119.6876 119.6646 120.6477 119.6757 122.6404 117.6581 119.672 120.535 119.793 120.0068 119.2224 120.7697 120.0038 119.1884 120.8078 120.0026 120.0034 119.9939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 7 7 8 8 2 2 2 5 5 5 8 8 8 2 2 2 5 5 5 7 7 7 2 2 2 4 4 4 21 21 21 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 29 29 30 30 9 9 9 13 13 13 9 9 12 12 11 11 11 37 37 37 3 3 17 17 3 3 16 16 15 15 40 40 15 15 41 41 16 16 42 42 17 17 43 43 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 14 15 15 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 13 38 39 16 17 6 21 6 21 10 24 25 10 24 25 10 24 25 26 27 28 26 27 28 26 27 28 9 22 23 9 22 23 9 22 23 11 29 30 11 29 30 11 29 30 31 32 33 31 32 33 31 32 33 12 13 12 13 12 13 34 35 36 34 35 36 14 37 14 37 3 38 39 3 38 39 18 40 18 40 19 41 19 41 20 42 20 42 20 43 20 43 1 19 1 19 1 18 1 18 150.9685 31.1063 -90.3795 29.9918 -149.894 -157.8001 -3.9911 0.1426 153.9516 149.9999 29.1183 -87.6796 84.1212 -36.7604 -153.5583 -75.4914 163.627 46.8291 -147.3956 -26.502 92.8309 -80.6014 40.2923 159.6252 78.3487 -160.7577 -41.4248 149.9976 -87.6612 27.9395 82.9327 -154.726 -39.1254 -72.2598 50.0815 165.6821 59.0142 -63.7361 179.8913 -62.1578 175.0919 58.7193 -177.3658 59.8839 -56.4887 -179.2043 60.8472 -59.496 -56.9383 -176.8868 62.77 57.8321 -62.1164 177.5404 56.8988 -121.9761 179.3888 0.5139 -64.1753 116.9499 155.9499 -82.0643 37.8665 -25.1262 96.8596 -143.2097 178.8216 -2.3304 0.001 178.8489 -151.7612 -30.8874 89.9201 29.373 150.2467 -88.9458 -179.902 1.9903 -0.0174 -178.1251 179.9052 -0.0303 0.0205 -179.915 0.0131 -179.5985 178.2141 -1.3975 -0.0194 -179.9808 179.9166 -0.0449 -179.9968 -0.0121 -0.3913 179.5934 180.0 0.0153 -0.0393 179.9761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 258 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 43 43 43 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= 14535 NPrTT= 72119 LenC2= 12383 LenP2D= 38720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.21D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00164 0.00400 0.00474 0.00487 0.00604 0.00781 0.00930 0.01008 0.01434 0.01742 0.01974 0.02157 0.02158 0.02159 0.02167 0.02180 0.02187 0.02193 0.02194 0.02307 0.02397 0.02564 0.02907 0.03682 0.03725 0.03782 0.04743 0.05039 0.05199 0.05466 0.05525 0.05651 0.05843 0.06065 0.06774 0.06858 0.07241 0.07299 0.08425 0.08596 0.09648 0.11328 0.12316 0.12402 0.13020 0.13849 0.14008 0.14555 0.15400 0.15879 0.15969 0.15995 0.15999 0.16002 0.16006 0.16014 0.16026 0.16043 0.16072 0.16102 0.16158 0.16362 0.16661 0.18840 0.20848 0.21899 0.22016 0.22138 0.22468 0.22623 0.23204 0.23380 0.24006 0.24489 0.24984 0.26115 0.27558 0.28710 0.29184 0.30150 0.30406 0.31166 0.31774 0.32336 0.32931 0.33557 0.33780 0.33944 0.34026 0.34065 0.34073 0.34087 0.34112 0.34151 0.34193 0.34242 0.34263 0.34289 0.34301 0.34311 0.34343 0.34349 0.34408 0.34676 0.34754 0.35076 0.35161 0.35208 0.35289 0.35391 0.35940 0.36337 0.39119 0.42270 0.42466 0.43333 0.46260 0.46843 0.47328 0.48482 0.54756 0.57899 RFO step: Lambda=-1.71551062D-08. 1 2 0.00103299 0.00000049 0.00000030 0.00000002 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 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 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 3.45207 2.89515 2.86448 2.81914 2.65098 2.84724 2.89003 2.87306 2.87095 2.08147 2.94565 2.09273 2.08757 2.92426 2.09042 2.09449 2.09000 2.08194 2.08911 2.88530 2.09064 2.09747 2.08913 2.08974 2.08790 2.86782 2.57909 2.08160 2.09138 2.09299 2.83646 2.07697 2.09106 2.09827 2.68027 2.68163 2.67401 2.06619 2.65992 2.06755 2.65511 2.06730 2.66668 2.06676 2.05216 1.97345 1.99395 2.05643 2.12866 2.02893 2.02979 1.96342 2.18672 2.01358 1.99977 1.96962 1.89661 1.91641 1.92463 1.90128 1.85162 1.98010 1.88744 1.89803 1.91449 1.91920 1.86052 1.93561 1.95397 1.91679 1.89333 1.88132 1.88052 1.99584 1.89997 1.87880 1.91001 1.90751 1.86731 1.92587 1.94924 1.94452 1.87183 1.87869 1.89073 2.01843 2.08547 2.17925 1.97889 1.93455 1.92729 1.87557 1.88318 1.85940 2.22716 2.06436 1.99145 1.86173 1.90658 1.88686 1.97217 1.93683 1.89755 2.17807 2.01040 2.09470 2.08944 2.12004 2.07371 2.09899 2.07328 2.11092 2.08424 2.09736 2.10159 2.07803 2.10258 2.10258 2.08323 2.07899 2.12097 -3.03684 1.10933 -0.95279 -0.05191 3.09339 -2.70496 -0.01535 0.03087 2.72049 2.68811 0.56029 -1.45356 1.52089 -0.60693 -2.62078 -1.23806 2.91731 0.90346 -2.86487 -0.74748 1.34074 -1.67147 0.44592 2.53414 1.07035 -3.09545 -1.00723 2.75830 -1.38453 0.63361 1.50754 -2.63530 -0.61715 -1.18518 0.95517 2.97331 0.98234 -1.15959 3.10533 -1.14227 2.99899 0.98072 3.11555 0.97362 -1.04464 3.13008 1.04978 -1.06725 -1.04043 -3.12073 1.04543 1.00029 -1.08000 3.08615 1.07678 -2.07264 -3.06993 0.06384 -1.03037 2.10340 3.12664 -1.04543 1.01097 -0.00665 2.10447 -2.12231 3.12915 0.01133 -0.02104 -3.13886 -2.00787 0.08738 2.22398 1.11079 -3.07715 -0.94055 -3.13924 -0.00147 -0.00153 3.13625 3.13918 -0.00312 0.00111 -3.14119 0.00006 3.14116 -3.13781 0.00329 0.00076 3.14118 -3.14011 0.00031 -3.14071 0.00185 0.00138 -3.13924 3.14030 -0.00226 -0.00012 3.14050 0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 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-0.00041 -0.00036 -0.00036 -0.00038 -0.00033 -0.00033 -0.00035 0.00000 0.00003 0.00005 -0.00002 0.00001 0.00003 0.00000 0.00003 0.00004 0.00015 0.00014 0.00015 0.00018 0.00017 0.00018 0.00015 0.00014 0.00015 0.00001 -0.00023 -0.00004 -0.00028 -0.00005 -0.00029 -0.00087 -0.00086 -0.00085 -0.00062 -0.00061 -0.00060 0.00018 0.00008 -0.00008 -0.00018 0.00001 -0.00004 0.00002 0.00011 0.00006 0.00012 0.00004 0.00001 -0.00001 -0.00004 -0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00024 0.00002 0.00001 -0.00004 0.00005 -0.00006 0.00007 0.00000 0.00003 -0.00001 -0.00011 -0.00001 -0.00001 -0.00007 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00005 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00004 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00006 -0.00002 0.00003 -0.00002 0.00004 0.00000 0.00006 -0.00006 -0.00008 -0.00002 -0.00011 0.00004 0.00010 0.00007 0.00001 -0.00013 -0.00006 0.00012 -0.00002 -0.00004 -0.00004 -0.00004 0.00011 0.00001 0.00002 -0.00009 0.00003 -0.00003 0.00002 0.00002 0.00006 -0.00002 0.00007 0.00004 -0.00003 -0.00002 -0.00003 0.00005 -0.00002 0.00007 -0.00004 -0.00002 -0.00006 0.00005 -0.00001 -0.00004 0.00000 0.00000 0.00006 -0.00005 0.00000 -0.00001 -0.00007 0.00005 0.00002 0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00001 -0.00003 -0.00003 0.00006 -0.00001 -0.00006 0.00007 -0.00002 -0.00001 0.00004 -0.00008 0.00010 -0.00003 -0.00007 0.00005 0.00002 -0.00010 -0.00003 0.00013 0.00050 0.00054 0.00051 -0.00048 -0.00041 -0.00007 0.00002 -0.00008 0.00000 -0.00037 -0.00045 -0.00042 -0.00038 -0.00045 -0.00043 -0.00039 -0.00046 -0.00044 -0.00022 -0.00024 -0.00016 -0.00017 -0.00019 -0.00011 -0.00017 -0.00019 -0.00012 -0.00086 -0.00088 -0.00097 -0.00080 -0.00082 -0.00091 -0.00087 -0.00088 -0.00098 0.00038 0.00038 0.00036 0.00035 0.00035 0.00034 0.00034 0.00035 0.00033 0.00043 0.00045 0.00049 0.00042 0.00044 0.00048 0.00051 0.00053 0.00057 -0.00031 -0.00057 -0.00025 -0.00051 -0.00033 -0.00058 -0.00097 -0.00103 -0.00101 -0.00070 -0.00076 -0.00074 0.00029 0.00016 0.00001 -0.00012 -0.00002 -0.00004 -0.00006 0.00012 0.00009 0.00007 0.00003 -0.00003 -0.00004 -0.00011 -0.00003 -0.00003 0.00003 0.00003 0.00001 0.00000 0.00008 0.00006 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00005 0.00004 -0.00004 -0.00003 -0.00002 -0.00001 3.45232 2.89516 2.86449 2.81910 2.65102 2.84718 2.89010 2.87306 2.87099 2.08146 2.94554 2.09271 2.08757 2.92419 2.09041 2.09448 2.09000 2.08193 2.08908 2.88535 2.09062 2.09747 2.08913 2.08975 2.08789 2.86780 2.57910 2.08159 2.09138 2.09297 2.83648 2.07694 2.09104 2.09827 2.68029 2.68159 2.67398 2.06617 2.65995 2.06754 2.65511 2.06728 2.66662 2.06675 2.05220 1.97343 1.99400 2.05643 2.12872 2.02887 2.02971 1.96340 2.18660 2.01362 1.99987 1.96969 1.89662 1.91629 1.92457 1.90140 1.85160 1.98005 1.88739 1.89799 1.91459 1.91920 1.86054 1.93552 1.95400 1.91676 1.89335 1.88134 1.88058 1.99582 1.90005 1.87883 1.90997 1.90749 1.86727 1.92593 1.94922 1.94460 1.87179 1.87867 1.89067 2.01848 2.08546 2.17921 1.97889 1.93455 1.92735 1.87552 1.88318 1.85939 2.22709 2.06441 1.99147 1.86174 1.90657 1.88690 1.97214 1.93682 1.89756 2.17805 2.01037 2.09476 2.08942 2.11998 2.07378 2.09896 2.07326 2.11096 2.08417 2.09746 2.10156 2.07796 2.10263 2.10260 2.08313 2.07896 2.12109 -3.03634 1.10987 -0.95228 -0.05239 3.09298 -2.70503 -0.01533 0.03079 2.72048 2.68773 0.55984 -1.45399 1.52051 -0.60738 -2.62121 -1.23845 2.91685 0.90302 -2.86508 -0.74772 1.34058 -1.67163 0.44573 2.53403 1.07018 -3.09565 -1.00735 2.75744 -1.38541 0.63265 1.50674 -2.63611 -0.61806 -1.18605 0.95428 2.97233 0.98271 -1.15921 3.10569 -1.14192 2.99934 0.98106 3.11589 0.97397 -1.04431 3.13051 1.05023 -1.06676 -1.04001 -3.12029 1.04591 1.00080 -1.07947 3.08672 1.07647 -2.07321 -3.07018 0.06332 -1.03069 2.10282 3.12567 -1.04646 1.00996 -0.00735 2.10371 -2.12305 3.12944 0.01149 -0.02103 -3.13898 -2.00788 0.08734 2.22392 1.11090 -3.07706 -0.94048 -3.13921 -0.00150 -0.00157 3.13614 3.13915 -0.00316 0.00115 -3.14116 0.00008 3.14116 -3.13773 0.00335 0.00076 3.14116 -3.14010 0.00030 -3.14068 0.00188 0.00142 -3.13920 3.14026 -0.00230 -0.00014 3.14049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000006 0.004560 0.001033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.948777e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 4 5 14 15 5 7 8 6 21 9 22 23 10 24 25 26 27 28 11 29 30 31 32 33 12 13 34 35 36 14 37 38 39 16 17 18 40 19 41 20 42 20 43 1.8268 1.532 1.5158 1.4918 1.4028 1.5067 1.5293 1.5204 1.5192 1.1015 1.5588 1.1074 1.1047 1.5475 1.1062 1.1084 1.106 1.1017 1.1055 1.5268 1.1063 1.1099 1.1055 1.1058 1.1049 1.5176 1.3648 1.1015 1.1067 1.1076 1.501 1.0991 1.1065 1.1104 1.4183 1.4191 1.415 1.0934 1.4076 1.0941 1.405 1.094 1.4111 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 2 2 5 5 7 2 2 4 4 6 5 5 5 9 9 22 4 4 4 10 10 24 4 4 4 26 26 27 6 6 6 11 11 29 7 7 7 31 31 32 9 9 12 11 11 11 34 34 35 11 11 14 3 3 3 13 13 38 3 3 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 7 8 7 8 8 6 21 6 21 21 9 22 23 22 23 23 10 24 25 24 25 25 26 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 12 13 13 34 35 36 35 36 36 14 37 37 13 38 39 38 39 39 16 17 17 18 40 40 19 41 41 20 42 42 20 43 43 18 19 19 117.5802 113.0704 114.245 117.8248 121.9634 116.2492 116.2986 112.4955 125.2897 115.3697 114.5785 112.8508 108.6676 109.8024 110.2731 108.9353 106.0901 113.4513 108.1421 108.7492 109.692 109.9619 106.6 110.9024 111.9543 109.8239 108.4797 107.7918 107.746 114.3531 108.8603 107.6471 109.4354 109.2924 106.9888 110.3444 111.6829 111.413 107.248 107.6412 108.3308 115.6477 119.4887 124.8619 113.3821 110.8416 110.4257 107.4622 107.8982 106.5357 127.6068 118.2789 114.1019 106.6692 109.2389 108.1092 112.9969 110.9724 108.7213 124.7944 115.1876 120.0177 119.7159 121.4691 118.8147 120.2631 118.79 120.9469 119.4183 120.1697 120.412 119.0625 120.4687 120.4687 119.3601 119.1175 121.5223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 14 14 7 7 8 8 2 2 2 5 5 5 8 8 8 2 2 2 5 5 5 7 7 7 2 2 2 4 4 4 21 21 21 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 29 29 30 30 9 9 9 13 13 13 9 9 12 12 11 11 11 37 37 37 3 3 17 17 3 3 16 16 15 15 40 40 15 15 41 41 16 16 42 42 17 17 43 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 14 14 14 15 15 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 13 38 39 16 17 6 21 6 21 10 24 25 10 24 25 10 24 25 26 27 28 26 27 28 26 27 28 9 22 23 9 22 23 9 22 23 11 29 30 11 29 30 11 29 30 31 32 33 31 32 33 31 32 33 12 13 12 13 12 13 34 35 36 34 35 36 14 37 14 37 3 38 39 3 38 39 18 40 18 40 19 41 19 41 20 42 20 42 20 43 20 43 1 19 1 19 1 18 1 -173.9981 63.5602 -54.591 -2.9744 177.2384 -154.9827 -0.8793 1.7689 155.8723 154.0171 32.1021 -83.2831 87.1404 -34.7746 -150.1598 -70.9356 167.1494 51.7642 -164.1448 -42.8276 76.8188 -95.7679 25.5493 145.1957 61.3263 -177.3565 -57.7101 158.0392 -79.3278 36.3033 86.3756 -150.9914 -35.3603 -67.9061 54.727 170.3581 56.2838 -66.4397 177.9224 -65.4472 171.8292 56.1914 178.5079 55.7843 -59.8535 179.3402 60.1478 -61.1488 -59.6123 -178.8046 59.8988 57.3126 -61.8797 176.8236 61.695 -118.7534 -175.8941 3.6575 -59.0356 120.516 179.1431 -59.8986 57.9246 -0.3811 120.5771 -121.5997 179.287 0.6493 -1.2057 -179.8434 -115.0424 5.0065 127.4247 63.6434 -176.3078 -53.8896 -179.865 -0.084 -0.0874 179.6937 179.8619 -0.1789 0.0637 -179.9771 0.0037 179.9753 -179.7832 0.1884 0.0434 179.9763 -179.9148 0.018 -179.9496 0.1062 0.0789 -179.8653 179.9259 -0.1298 -0.0069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 271.63369999999986 AuxInfo=1/0/N:10,12,8,7,9,18,19,16,17,6,13,14,11,20,15,5,4,1,3,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3/rA:43ClOOCCCCCCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s4;s5;s4;s4;s6;s7;s9;s11;s11;s3s13;s3;s15;s15;s16;s17;s1s18s19;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.695459 0.000000 5.871557 6.544390 0.000000 10.188624 1.433354 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0.000000 11.621270 2.982925 5.847774 3.521410 2.147443 1.107423 4.747271 4.179456 2.202818 5.451576 2.903233 2.910378 4.133415 5.319661 7.149424 7.941159 7.892655 9.280005 9.233101 9.840624 2.515521 0.000000 12.314605 2.688870 6.344800 2.854318 2.159998 1.104696 4.346032 2.869728 2.183502 5.055122 3.524066 4.168342 4.485702 5.900272 7.730398 8.653418 8.379024 10.018071 9.776324 10.502639 3.109115 1.767724 0.000000 9.488984 2.588980 4.749479 2.148514 2.687135 4.198499 1.106203 3.498934 4.915860 2.184473 4.912940 5.564723 4.902016 5.509316 5.694394 7.030233 5.525161 8.026363 6.743094 7.887737 2.424633 4.725370 4.713025 0.000000 10.558670 2.986995 5.854437 2.158010 3.464894 4.822566 1.108358 2.780801 5.532443 2.189553 5.886501 6.809016 5.798384 6.588955 6.826195 8.209900 6.567254 9.198684 7.763726 8.988922 3.711372 5.572579 4.978242 1.775581 0.000000 11.375712 3.502553 5.795677 2.175893 3.213229 3.638963 2.881653 1.105980 3.793702 2.974727 4.682938 5.993609 4.659195 5.904075 7.059658 8.239605 7.321962 9.465704 8.673563 9.640100 4.001894 4.721009 3.427855 3.905383 3.144399 0.000000 12.543395 2.731739 6.725171 2.185798 2.788071 2.812302 3.539866 1.101714 3.504714 4.234033 4.754699 5.794930 5.222456 6.617399 8.074947 9.192512 8.459882 10.490335 9.849067 10.765994 3.854737 3.748041 2.152974 4.316491 3.790432 1.791480 0.000000 12.410965 2.956846 7.006687 2.161861 3.485722 4.161271 2.837663 1.105511 4.891680 3.647507 5.862519 6.947274 6.051505 7.264084 8.228931 9.496435 8.315223 10.674366 9.633400 10.719186 4.358798 5.069174 3.745891 3.760393 2.575973 1.786769 1.782804 0.000000 10.708457 4.107539 4.701276 3.324135 2.857668 2.183721 4.357096 3.271452 1.106319 4.242962 2.163166 3.509848 2.571839 4.069319 6.087967 6.907353 6.900578 8.296879 8.285985 8.885683 3.380577 3.101416 2.476426 4.895762 5.204395 3.000006 3.070185 4.367456 0.000000 11.469978 4.717684 5.548992 4.471352 3.494958 2.170416 5.664907 4.573088 1.109933 5.777395 2.164021 2.828233 3.217737 4.581091 6.885790 7.474137 7.883926 8.887775 9.229692 9.657158 3.912676 2.483712 2.485912 5.980370 6.551497 4.575657 4.059331 5.640513 1.781421 0.000000 8.263917 4.702533 4.118255 3.522088 4.369913 5.631670 2.192328 4.224215 5.729074 1.105520 5.529956 6.551115 4.886749 5.202081 4.807441 6.216357 4.345718 7.060181 5.482164 6.735935 4.159815 6.418990 6.120869 2.525457 2.516017 3.958143 5.257206 4.446190 5.307196 6.822696 0.000000 9.365373 4.345708 4.455152 2.857725 3.889635 4.847794 2.209524 2.978854 4.789227 1.105841 4.956317 6.241913 4.382021 5.110900 5.451217 6.763413 5.377241 7.801475 6.631744 7.729157 4.082937 5.825602 5.123147 3.115114 2.565464 2.386161 3.971362 3.328936 4.106317 5.801543 1.780460 0.000000 8.125812 4.083699 2.852867 2.860868 3.224154 4.243184 2.205392 3.679205 4.085336 1.104869 3.766763 4.863176 3.121883 3.625169 3.936843 5.265742 4.024919 6.369775 5.385406 6.402649 2.961031 5.031430 4.884420 2.543071 3.115829 3.354598 4.498493 4.327115 3.738835 5.172275 1.784165 1.792246 0.000000 8.652847 5.868859 3.716070 5.765416 4.496672 4.176965 6.210648 6.720233 3.541351 6.079467 2.200750 1.101536 2.737036 2.753945 4.593168 4.799993 5.747882 6.074589 6.844470 6.966775 3.856168 3.931901 5.215226 5.932553 7.309917 6.738080 6.723235 7.740899 4.351730 3.837555 6.732719 6.641801 5.091090 0.000000 9.889067 4.457335 4.567551 4.711113 3.257358 2.854331 5.414254 5.715436 2.855265 5.715016 2.173243 1.106710 3.278142 3.902978 5.658706 6.190579 6.578553 7.472629 7.792459 8.168971 2.751372 2.332137 3.880724 5.104970 6.444636 5.996656 5.595247 6.678730 3.866822 3.205662 6.490283 6.309116 4.936114 1.780400 0.000000 10.353178 5.744855 5.061859 5.785100 4.422190 3.523252 6.631680 6.465001 2.834370 6.693949 2.168629 1.107562 3.279418 3.922705 6.129230 6.379710 7.291393 7.707284 8.472805 8.637440 4.174877 3.124468 4.356193 6.528197 7.676476 6.552958 6.178182 7.522926 3.815783 2.633970 7.542468 7.076883 5.823208 1.786047 1.774606 0.000000 8.572924 5.202220 2.725713 4.141117 3.807534 3.801772 4.436620 4.491146 2.661736 3.636983 2.119429 3.532246 1.099085 2.192788 4.026100 4.821019 4.915465 6.177894 6.247559 6.766741 3.729052 4.549870 4.474995 4.830927 5.407085 3.933763 4.778855 5.493398 2.255616 3.431068 4.433053 3.637159 2.739718 3.826749 4.172764 4.172467 0.000000 6.916857 6.605944 2.130223 6.067647 5.177878 5.197191 6.130029 6.966261 4.281495 5.514000 2.768374 2.761693 2.185215 1.106539 2.785764 2.885262 4.110735 4.243196 5.152623 5.187201 4.477858 5.331088 6.215423 5.946028 7.220812 6.710101 7.217179 7.955571 4.661684 4.801884 5.968384 6.019249 4.415043 2.028980 3.509260 3.499339 3.123808 0.000000 6.791037 7.226926 2.118535 6.340654 5.778823 5.776041 6.337472 6.937243 4.576392 5.362553 3.326602 3.972724 2.163078 1.110358 2.705860 2.785867 4.024810 4.129132 5.046095 5.068768 5.302642 6.197553 6.637617 6.427377 7.355487 6.406923 7.252340 7.911034 4.547806 5.084678 5.790858 5.579846 4.298247 3.560711 4.852419 4.559318 2.522883 1.801675 0.000000 4.963274 8.639057 2.798250 7.919438 7.278274 7.472298 7.642316 8.778990 6.489980 6.689147 5.039611 5.127636 4.094878 2.604679 2.196886 1.093380 3.457734 2.165448 3.931207 3.418860 6.527463 7.688964 8.460452 7.451901 8.648562 8.351461 9.187339 9.690639 6.651690 7.011306 6.819419 7.143264 5.636743 4.277445 5.847323 5.762883 4.655542 2.385675 2.310927 0.000000 4.981638 6.856898 2.561901 5.956700 6.036429 7.050625 4.910618 6.950800 6.720538 3.852661 5.748047 6.348399 4.763516 4.049857 2.169386 3.440147 1.094100 3.923596 2.182246 3.430667 5.295004 7.553283 7.905836 4.646777 5.590351 6.614165 7.789937 7.475042 6.588243 7.718804 3.337870 4.551776 3.307601 5.966021 6.514703 7.397332 4.777195 4.536982 4.470905 4.353886 0.000000 2.927238 10.632954 4.671628 9.902341 9.394156 9.783448 9.343697 10.835012 8.905905 8.300891 7.458780 7.472660 6.476803 4.982005 3.443766 2.180591 3.923616 1.093966 3.446519 2.174168 8.548952 9.986770 10.790487 9.047708 10.246668 10.387361 11.372203 11.646590 9.024763 9.482891 8.132265 8.806822 7.371401 6.539976 8.067423 8.137640 6.924977 4.773743 4.662239 2.491827 5.017559 0.000000 2.928416 9.274810 4.558675 8.448114 8.499185 9.495012 7.313858 9.448211 9.103868 6.278590 7.980713 8.380535 6.944952 5.890254 3.445226 3.931668 2.176830 3.445689 1.093685 2.180059 7.678750 9.910806 10.392072 6.954002 7.871688 9.082971 10.309260 9.913425 9.007893 10.044882 5.580235 6.907319 5.820880 7.770230 8.587077 9.388575 7.035259 6.157008 6.051404 5.024810 2.524778 4.345775 0.000000 0.5712845 0.1075390 0.0952891 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= 238 238 238 238 238 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 72119 LenC2= 12244 LenP2D= 38119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.50D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 237 237 237 237 238 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1270.42857111774 -1270.57054054500 -0.141969427263 -1270.84083111321 -0.270290568212 -1270.83594753772 0.004883575491 -1270.84691124961 -0.010963711888 -1270.84771510769 -0.000803858082 -1270.84774171287 -0.000026605173 -1270.84774796410 -0.000006251232 -1270.84777959445 -0.000031630353 -1270.84777994305 -0.000000348595 -1270.84777985282 0.000000090225 -1270.84778016663 -0.000000313804 -1270.84778017652 -0.000000009895 -1270.84778017707 -0.000000000547 -1270.84778017715 -0.000000000086 -1270.84778017718 -0.000000000024 -1270.84778018 16 1.267034668835e+03 -6.221968671255e+03 2.063454468622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916605. IVT= 215740 IEndB= 215740 NGot= 2818572288 MDV= 2293946244 LenX= 2293946244 LenY= 2293881287 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.16422109e-01 -9.28435779e-01 -4.36569678e-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 17 8 8 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 0.040646443 0.014062218 0.020463377 -0.041059176 0.023805029 0.063027075 -0.012052791 0.027709611 -0.020105019 0.007526386 0.005587780 -0.019102569 0.008144036 -0.026084994 -0.015807282 -0.003185090 -0.009521344 -0.001584986 0.018906583 0.013974569 0.001962209 -0.012368096 -0.005865667 -0.018211109 0.008025557 -0.002181058 -0.005865806 0.003530283 0.001391917 -0.003626660 0.003601519 -0.007364136 0.008334224 -0.000759908 -0.007210806 0.000560568 -0.008292254 0.008399558 -0.015322742 -0.018898880 -0.017381353 0.004610332 -0.001843867 -0.008429694 -0.000182567 0.014098940 -0.011286611 0.009426576 -0.002175980 0.013792396 -0.006335287 0.005603655 -0.007485710 0.004743523 -0.000020450 0.010404784 -0.003532249 -0.024159083 -0.009924443 -0.011480500 0.011627996 0.004782956 0.005855727 0.000588728 -0.004830409 0.005600758 -0.004857320 0.004128652 -0.000754107 0.000407771 -0.001374053 0.006689021 -0.005480975 0.005275830 -0.000596999 0.001543161 -0.001117310 -0.007847447 -0.002636881 -0.004486119 0.001997156 -0.001011671 0.006357184 -0.000868917 -0.000343791 0.003825438 -0.005202965 -0.003963218 -0.007513454 -0.000524607 0.004968511 0.004893786 -0.001722534 -0.001407559 -0.000125047 -0.007326885 0.004125984 -0.005683205 0.000520109 0.005985525 -0.000559259 0.000665886 -0.000898671 0.002643877 0.008596210 -0.005793070 -0.003544550 0.003578951 0.002174186 0.004506116 -0.006566084 0.005178427 -0.002459924 0.006256532 0.005691547 -0.011145194 -0.000177383 -0.003464734 -0.004202100 -0.000954508 -0.004612787 0.001751806 -0.002682646 0.004337173 -0.002204903 0.002773360 0.002573841 0.004687835 0.000720264 0.063027075 0.011474153 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1270.88103337950 -1270.88104876211 -0.000015382609 -1270.88104877921 -0.000000017102 -1270.88104880495 -0.000000025735 -1270.88104882105 -0.000000016107 -1270.88104882211 -0.000000001053 -1270.88104882216 -0.000000000054 -1270.88104882219 -0.000000000027 -1270.88104882 8 1.265409741471e+03 -6.150905388272e+03 2.029030562300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916605. IVT= 215740 IEndB= 215740 NGot= 2818572288 MDV= 2293946244 LenX= 2293946244 LenY= 2293881287 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.698821 -18.797558 -18.753581 -9.974284 -9.965252 -9.962836 -9.952696 -9.943320 -9.929289 -9.924537 -9.923327 -9.920814 -9.916680 -9.910922 -9.908155 -9.906277 -9.904153 -9.894168 -9.891832 -9.882058 -9.177839 -7.003591 -6.989804 -6.989620 -0.970918 -0.942110 -0.807267 -0.763870 -0.755031 -0.709357 -0.708182 -0.694354 -0.677658 -0.653203 -0.648963 -0.623054 -0.591140 -0.576987 -0.565741 -0.540452 -0.531258 -0.492981 -0.489069 -0.475353 -0.446920 -0.441327 -0.431929 -0.427019 -0.421426 -0.410809 -0.400090 -0.395622 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69882 -18.79756 -18.75358 -9.97428 -9.96525 -9.96284 -9.95270 -9.94332 -9.92929 -9.92454 -9.92333 -9.92081 -9.91668 -9.91092 -9.90815 -9.90628 -9.90415 -9.89417 -9.89183 -9.88206 -9.17784 -7.00359 -6.98980 -6.98962 -0.97092 -0.94211 -0.80727 -0.76387 -0.75503 -0.70936 -0.70818 -0.69435 -0.67766 -0.65320 -0.64896 -0.62305 -0.59114 -0.57699 -0.56574 -0.54045 -0.53126 -0.49298 -0.48907 -0.47535 -0.44692 -0.44133 -0.43193 -0.42702 -0.42143 -0.41081 -0.40009 -0.39562 -0.39356 -0.38854 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10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74383 1.22403 0.97450 1.01053 1.08641 0.92889 1.78322 1.80195 1.80244 0.22885 0.22741 0.22796 0.67452 0.91272 0.91264 0.59638 0.94943 0.98307 1.13273 0.85894 0.97377 0.97776 1.16582 1.08280 1.05710 0.40176 0.33470 0.33566 1.13237 0.85929 0.94697 0.91279 1.04076 1.07458 1.30221 0.26637 0.26766 0.46413 1.17450 0.81391 0.76200 0.45791 0.84540 0.89428 0.76874 -0.02062 -0.02573 -0.06702 1.17443 0.81398 0.75768 0.56278 0.85260 0.84145 0.86268 0.12760 -0.00968 0.13584 1.17428 0.81418 0.72503 0.64333 0.89965 0.86629 0.90327 0.17513 0.10241 0.15903 1.17429 0.81421 0.72573 0.64737 0.86881 0.88841 0.90950 0.10141 0.15536 0.15951 1.17421 0.81428 0.72508 0.71603 0.90561 0.93322 0.88887 0.19965 0.24366 0.17203 1.17428 0.81418 0.72233 0.68477 0.86519 0.90662 0.89500 0.09901 0.20001 0.17259 1.17424 0.81438 0.72220 0.70079 0.88693 0.92994 0.88955 0.17414 0.24115 0.17994 1.17451 0.81399 0.76049 0.38324 0.90706 0.77357 0.85164 -0.09296 0.10716 -0.12531 1.17418 0.81429 0.72157 0.74183 0.93291 0.91112 0.89017 0.24693 0.21447 0.18111 1.17438 0.81401 0.74781 0.51622 0.88175 0.82856 0.89541 0.05053 0.23487 0.20180 1.17439 0.81409 0.74353 0.66570 0.91247 0.71905 0.96278 0.13636 0.06970 0.18764 1.17446 0.81407 0.77770 0.29150 0.77318 0.95018 0.80880 -0.02094 -0.12608 0.19332 1.17432 0.81418 0.74804 0.51910 0.90227 0.93057 0.80411 -0.00958 0.16368 0.28315 1.17435 0.81412 0.75126 0.54537 0.92682 0.91332 0.78508 0.08488 0.11063 0.24369 1.17438 0.81407 0.75175 0.53580 0.92673 0.91650 0.77067 0.09027 0.00049 0.22734 1.17439 0.81411 0.75499 0.51252 0.90398 0.94049 0.76895 -0.03849 0.12488 0.23247 1.17447 0.81403 0.74741 0.64497 0.75560 0.93773 0.84731 -0.04071 -0.01818 0.25291 0.51715 0.25971 0.51305 0.26895 0.51248 0.27010 0.51212 0.26388 0.51242 0.28462 0.50837 0.27695 0.51095 0.26095 0.50823 0.26330 0.51475 0.25807 0.51050 0.28283 0.51064 0.27617 0.51202 0.28192 0.50956 0.22589 0.51314 0.26120 0.50824 0.25037 0.50707 0.26265 0.51464 0.25465 0.51584 0.27136 0.51217 0.27120 0.51617 0.22910 0.51071 0.23590 0.51178 0.23655 0.51153 0.23297 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 Cl O O 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 -0.068781 -0.321039 -0.267134 0.396627 -0.119358 -0.462616 -0.444577 -0.772627 -0.533976 -0.713264 0.446605 -0.828591 -0.345347 -0.385704 0.363814 -0.329841 -0.349527 -0.208008 -0.188289 -0.115560 0.223140 0.218006 0.217415 0.223996 0.202952 0.214681 0.228102 0.228473 0.227177 0.206675 0.213194 0.206063 0.264545 0.225661 0.241390 0.230280 0.230718 0.212798 0.216635 0.254723 0.253398 0.251668 0.255503 0.00000 -5.91502974e-01 -1.27416671e+00 -7.08987140e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5035 -3.2386 -1.8021 3.9995 -155.4011 -116.1193 -131.9742 1.8801 9.0909 -5.2706 -20.9029 18.3789 2.5240 1.8801 9.0909 -5.2706 -198.9817 -23.0622 -8.8233 -19.7518 -83.0966 -58.9830 -37.1678 -17.6540 -0.2262 24.2243 -12951.1501 -2119.0933 -553.2943 -238.0791 231.3882 -158.5326 62.7426 14.2581 79.3730 -2184.2116 -2153.3996 -477.7248 -67.9180 15.1549 -36.0826 0 -1270.8810488 5.872E-9 1.218E-5 -15.5408263,13.6642794,1.8765469,1.397785,6.7588675,-3.9185873 C01[X(C17H23Cl1O2)] -0.591503 -1.2741667 -0.7089871 @ 0.000044304 0.000013519 -0.000002213 -0.000013844 0.000007654 0.000002386 -0.000008618 -0.000010178 0.000005802 0.000002363 -0.000015907 -0.000015452 0.000027700 -0.000005123 0.000003142 0.000006759 -0.000006866 -0.000018419 0.000007941 -0.000000053 -0.000009080 -0.000004195 0.000001541 0.000008664 -0.000028240 0.000004833 0.000010688 -0.000016431 0.000000199 0.000015852 -0.000000175 0.000010068 0.000017120 0.000003592 0.000004168 -0.000002139 0.000005126 0.000000772 0.000001772 0.000015271 -0.000004880 -0.000001645 0.000019860 0.000016643 -0.000005965 -0.000004974 0.000003764 -0.000001406 -0.000012883 -0.000013315 -0.000006329 0.000017599 -0.000007112 -0.000000530 0.000029572 0.000010003 -0.000000879 -0.000089036 -0.000006042 -0.000010627 -0.000010623 0.000008429 0.000002767 0.000006527 -0.000001752 -0.000002226 0.000000033 0.000002779 0.000015528 -0.000005890 0.000005910 -0.000005592 -0.000001435 -0.000006270 -0.000007992 0.000000247 -0.000004933 -0.000000189 0.000001955 -0.000003418 -0.000000999 0.000001950 -0.000009245 0.000000126 0.000002626 -0.000006369 0.000006186 0.000004307 -0.000002153 -0.000000578 -0.000000023 -0.000006183 -0.000006939 -0.000000445 -0.000003644 -0.000004917 0.000000128 -0.000000711 -0.000009787 -0.000000980 -0.000000201 0.000003619 0.000006023 0.000002021 0.000002893 0.000004676 0.000004074 0.000010978 -0.000000351 -0.000005732 0.000005357 -0.000005163 0.000007482 0.000001274 -0.000003305 0.000003617 0.000005753 0.000001542 0.000005753 0.000004554 -0.000000522 -0.000000925 -0.000004534 -0.000000210 0.000009719 0.000000877 -0.000002760 -0.000001935 -0.000006902 271.63369999999986 AuxInfo=1/0/N:10,12,8,7,9,18,19,16,17,6,13,14,11,20,15,5,4,1,3,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3/rA:43ClOOCCCCCCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s4;s5;s4;s4;s6;s7;s9;s11;s11;s3s13;s3;s15;s15;s16;s17;s1s18s19;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000148269 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H23ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.63369999999986 0 1 AuxInfo=1/0/N:10,12,8,7,9,18,19,16,17,6,13,14,11,20,15,5,4,1,3,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3/rA:43ClOOCCCCCCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s4;s5;s4;s4;s6;s7;s9;s11;s11;s3s13;s3;s15;s15;s16;s17;s1s18s19;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10549.inp" -scrdir="/scratch/" chk=000148269-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000148269 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 35 16 16 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000295 0.000066 0.113773 0.026369 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.623210e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1585.5840349804 254 584 254 79 79 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 43 43 43 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 0 271.63369999999986 AuxInfo=1/0/N:10,12,8,7,9,18,19,16,17,6,13,14,11,20,15,5,4,1,3,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3/rA:43ClOOCCCCCCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s4;s5;s4;s4;s6;s7;s9;s11;s11;s3s13;s3;s15;s15;s16;s17;s1s18s19;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.574847 0.000000 6.033790 6.120141 0.000000 10.803466 1.532045 5.260389 0.000000 10.590605 1.515818 4.865789 1.506692 0.000000 11.333277 2.578060 5.404152 2.687567 1.519242 0.000000 9.866759 2.553883 4.861072 1.529340 2.600020 4.000722 0.000000 11.801093 2.563517 6.171225 1.520357 2.647056 3.189845 2.589802 0.000000 10.698514 3.917808 4.696491 3.510339 2.564591 1.558770 4.604184 3.797771 0.000000 8.795921 3.890696 3.908256 2.572382 3.422841 4.600804 1.547452 3.247919 4.692186 0.000000 9.355610 4.581616 3.485247 4.133742 3.074437 2.593030 4.824966 4.784770 1.526836 4.650319 0.000000 9.504777 5.100985 4.107743 5.058358 3.720878 3.167773 5.735627 5.909013 2.576849 5.760674 1.517587 0.000000 8.305385 5.200356 2.400653 4.404962 3.712621 3.622809 4.739145 5.015422 2.499087 4.134264 1.364798 2.556080 0.000000 6.928760 6.290206 1.491826 5.521876 4.853800 4.957644 5.527968 6.290019 3.941570 4.726253 2.572131 3.148820 1.500990 0.000000 4.634984 7.342702 1.402837 6.510460 6.167273 6.769854 5.911636 7.459066 6.074540 4.878640 4.790771 5.206114 3.712751 2.476161 0.000000 4.117421 8.514685 2.500083 7.746034 7.252323 7.663222 7.263926 8.664848 6.814913 6.248962 5.407861 5.603313 4.376521 2.907874 1.418340 0.000000 4.109828 7.569128 2.382456 6.707007 6.604027 7.460943 5.805193 7.698078 6.966865 4.734984 5.819008 6.292266 4.769979 3.750448 1.419057 2.457477 0.000000 2.797851 9.713658 3.767882 8.950277 8.523335 9.020768 8.320223 9.900753 8.219274 7.267504 6.811598 6.938631 5.782938 4.322094 2.450246 1.415025 2.829676 0.000000 2.799488 8.891218 3.688404 8.062740 7.973760 8.844084 7.078039 9.061422 8.340413 6.011597 7.137651 7.501537 6.081898 4.925463 2.451175 2.838008 1.407569 2.457371 0.000000 1.826758 9.864167 4.207621 9.072012 8.821622 9.526486 8.224488 10.059318 8.874596 7.151285 7.545969 7.763850 6.487936 5.135062 2.808229 2.435050 2.429470 1.405025 1.411149 0.000000 9.703388 2.188279 4.167334 2.214828 1.101467 2.216617 2.716132 3.570020 2.941889 3.369309 2.879417 3.287372 3.409077 4.279549 5.383072 6.452837 5.806304 7.678511 7.138911 7.958673 0.000000 11.621269 2.982925 5.847774 3.521410 2.147442 1.107423 4.747271 4.179456 2.202817 5.451576 2.903233 2.910378 4.133415 5.319661 7.149424 7.941158 7.892655 9.280006 9.233101 9.840624 2.515522 0.000000 12.314605 2.688870 6.344800 2.854317 2.159998 1.104697 4.346032 2.869727 2.183501 5.055122 3.524067 4.168342 4.485702 5.900273 7.730398 8.653418 8.379023 10.018071 9.776324 10.502639 3.109115 1.767725 0.000000 9.488984 2.588980 4.749479 2.148513 2.687135 4.198499 1.106202 3.498933 4.915859 2.184473 4.912940 5.564722 4.902015 5.509316 5.694394 7.030232 5.525161 8.026363 6.743094 7.887737 2.424632 4.725370 4.713025 0.000000 10.558670 2.986995 5.854438 2.158010 3.464894 4.822567 1.108358 2.780801 5.532443 2.189553 5.886502 6.809016 5.798384 6.588956 6.826195 8.209900 6.567254 9.198685 7.763726 8.988923 3.711372 5.572579 4.978241 1.775581 0.000000 11.375712 3.502553 5.795677 2.175893 3.213229 3.638963 2.881653 1.105979 3.793701 2.974727 4.682937 5.993608 4.659196 5.904075 7.059658 8.239605 7.321961 9.465705 8.673564 9.640100 4.001893 4.721008 3.427854 3.905382 3.144399 0.000000 12.543395 2.731740 6.725171 2.185799 2.788072 2.812303 3.539866 1.101714 3.504713 4.234033 4.754699 5.794929 5.222456 6.617399 8.074947 9.192512 8.459881 10.490335 9.849067 10.765994 3.854737 3.748041 2.152973 4.316491 3.790432 1.791479 0.000000 12.410965 2.956846 7.006687 2.161861 3.485722 4.161271 2.837663 1.105511 4.891679 3.647508 5.862519 6.947273 6.051506 7.264085 8.228932 9.496434 8.315223 10.674367 9.633400 10.719186 4.358798 5.069174 3.745890 3.760393 2.575973 1.786769 1.782804 0.000000 10.708456 4.107539 4.701276 3.324135 2.857667 2.183721 4.357096 3.271451 1.106319 4.242962 2.163166 3.509848 2.571839 4.069320 6.087967 6.907353 6.900577 8.296879 8.285985 8.885682 3.380577 3.101416 2.476426 4.895761 5.204395 3.000005 3.070185 4.367455 0.000000 11.469978 4.717684 5.548992 4.471352 3.494958 2.170416 5.664907 4.573088 1.109932 5.777395 2.164021 2.828233 3.217737 4.581091 6.885790 7.474137 7.883925 8.887776 9.229692 9.657158 3.912676 2.483712 2.485912 5.980369 6.551497 4.575656 4.059330 5.640513 1.781421 0.000000 8.263917 4.702533 4.118256 3.522089 4.369913 5.631671 2.192328 4.224215 5.729075 1.105520 5.529957 6.551115 4.886749 5.202082 4.807441 6.216357 4.345717 7.060182 5.482164 6.735936 4.159815 6.418990 6.120869 2.525457 2.516017 3.958143 5.257207 4.446190 5.307196 6.822696 0.000000 9.365373 4.345708 4.455152 2.857726 3.889636 4.847794 2.209524 2.978854 4.789227 1.105841 4.956317 6.241913 4.382021 5.110900 5.451217 6.763413 5.377241 7.801476 6.631744 7.729157 4.082936 5.825602 5.123146 3.115114 2.565465 2.386161 3.971362 3.328936 4.106317 5.801543 1.780460 0.000000 8.125811 4.083700 2.852867 2.860869 3.224155 4.243184 2.205393 3.679205 4.085336 1.104870 3.766763 4.863175 3.121883 3.625169 3.936842 5.265741 4.024918 6.369775 5.385405 6.402648 2.961031 5.031430 4.884420 2.543071 3.115830 3.354599 4.498493 4.327115 3.738835 5.172274 1.784166 1.792246 0.000000 8.652847 5.868859 3.716070 5.765416 4.496672 4.176964 6.210648 6.720232 3.541351 6.079467 2.200750 1.101536 2.737036 2.753945 4.593168 4.799993 5.747882 6.074589 6.844471 6.966775 3.856168 3.931901 5.215226 5.932553 7.309917 6.738080 6.723235 7.740899 4.351730 3.837554 6.732719 6.641801 5.091090 0.000000 9.889067 4.457335 4.567551 4.711113 3.257357 2.854330 5.414254 5.715436 2.855265 5.715016 2.173243 1.106711 3.278143 3.902979 5.658707 6.190579 6.578552 7.472629 7.792459 8.168970 2.751372 2.332137 3.880725 5.104969 6.444636 5.996656 5.595247 6.678730 3.866823 3.205662 6.490283 6.309116 4.936114 1.780400 0.000000 10.353178 5.744855 5.061859 5.785100 4.422190 3.523252 6.631680 6.465001 2.834370 6.693949 2.168629 1.107562 3.279418 3.922706 6.129230 6.379710 7.291393 7.707284 8.472805 8.637439 4.174878 3.124468 4.356193 6.528197 7.676476 6.552958 6.178182 7.522926 3.815783 2.633970 7.542468 7.076884 5.823208 1.786046 1.774607 0.000000 8.572924 5.202221 2.725713 4.141118 3.807534 3.801772 4.436621 4.491147 2.661737 3.636983 2.119429 3.532245 1.099085 2.192788 4.026100 4.821018 4.915464 6.177894 6.247559 6.766740 3.729052 4.549870 4.474996 4.830926 5.407086 3.933763 4.778855 5.493399 2.255617 3.431068 4.433054 3.637160 2.739717 3.826749 4.172764 4.172467 0.000000 6.916856 6.605945 2.130223 6.067647 5.177878 5.197191 6.130029 6.966261 4.281495 5.514000 2.768374 2.761694 2.185215 1.106539 2.785764 2.885261 4.110735 4.243197 5.152623 5.187200 4.477859 5.331088 6.215423 5.946028 7.220813 6.710101 7.217179 7.955572 4.661685 4.801884 5.968385 6.019249 4.415043 2.028981 3.509260 3.499339 3.123808 0.000000 6.791037 7.226927 2.118535 6.340655 5.778824 5.776041 6.337472 6.937243 4.576392 5.362554 3.326602 3.972724 2.163077 1.110358 2.705860 2.785867 4.024809 4.129133 5.046096 5.068768 5.302642 6.197553 6.637617 6.427377 7.355488 6.406923 7.252340 7.911034 4.547806 5.084678 5.790859 5.579847 4.298247 3.560711 4.852420 4.559318 2.522882 1.801675 0.000000 4.963274 8.639057 2.798250 7.919438 7.278275 7.472297 7.642316 8.778990 6.489981 6.689147 5.039611 5.127636 4.094877 2.604678 2.196886 1.093380 3.457734 2.165448 3.931208 3.418860 6.527463 7.688964 8.460452 7.451901 8.648562 8.351461 9.187339 9.690640 6.651690 7.011306 6.819419 7.143265 5.636743 4.277445 5.847323 5.762883 4.655542 2.385675 2.310927 0.000000 4.981637 6.856898 2.561901 5.956700 6.036429 7.050624 4.910617 6.950799 6.720538 3.852661 5.748047 6.348398 4.763515 4.049857 2.169386 3.440146 1.094100 3.923596 2.182246 3.430667 5.295003 7.553283 7.905836 4.646777 5.590352 6.614165 7.789937 7.475042 6.588242 7.718804 3.337870 4.551776 3.307600 5.966021 6.514703 7.397332 4.777195 4.536982 4.470905 4.353886 0.000000 2.927238 10.632954 4.671628 9.902341 9.394157 9.783447 9.343697 10.835011 8.905905 8.300892 7.458780 7.472660 6.476802 4.982004 3.443766 2.180591 3.923616 1.093966 3.446519 2.174168 8.548952 9.986770 10.790487 9.047708 10.246669 10.387361 11.372203 11.646590 9.024763 9.482891 8.132266 8.806822 7.371400 6.539976 8.067423 8.137640 6.924976 4.773743 4.662239 2.491827 5.017560 0.000000 2.928416 9.274809 4.558675 8.448114 8.499185 9.495011 7.313857 9.448210 9.103868 6.278589 7.980712 8.380535 6.944951 5.890254 3.445226 3.931668 2.176831 3.445689 1.093684 2.180059 7.678750 9.910806 10.392071 6.954002 7.871688 9.082971 10.309260 9.913425 9.007893 10.044881 5.580235 6.907319 5.820879 7.770230 8.587076 9.388575 7.035259 6.157007 6.051404 5.024810 2.524778 4.345776 0.000000 C17H23ClO2 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 0 271.63369999999986 AuxInfo=1/0/N:10,12,8,7,9,18,19,16,17,6,13,14,11,20,15,5,4,1,3,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3/rA:43ClOOCCCCCCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s4;s5;s4;s4;s6;s7;s9;s11;s11;s3s13;s3;s15;s15;s16;s17;s1s18s19;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;s13;s14;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5712845 0.1075390 0.0952891 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= 14535 NPrTT= 72119 LenC2= 12244 LenP2D= 38119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.50D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 237 237 237 238 239 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1270.50176188604 -1270.62396111815 -0.122199232109 -1270.86861099273 -0.244649874582 -1270.85980200586 0.008808986870 -1270.87945449112 -0.019652485253 -1270.88098340962 -0.001528918504 -1270.88100548047 -0.000022070853 -1270.88101243848 -0.000006958003 -1270.88099645252 0.000015985956 -1270.88099670607 -0.000000253552 -1270.88099683416 -0.000000128090 -1270.88099714975 -0.000000315591 -1270.88099716822 -0.000000018465 -1270.88099716956 -0.000000001337 -1270.88099716972 -0.000000000159 -1270.88099716974 -0.000000000022 -1270.88099717 16 1.265409903665e+03 -6.150905399000e+03 2.029030463185e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916521. IVT= 215656 IEndB= 215656 NGot= 939524096 MDV= 414898136 LenX= 414898136 LenY= 414833179 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713510. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 4.03D+02 1.09D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.09D+02 2.22D+00. 129 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 6.52D-01 1.41D-01. 129 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 5.75D-04 3.39D-03. 68 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 8.64D-08 2.70D-05. 6 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 5.88D-12 2.59D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.90D-15 6.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 592 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.150 18.693 195.149 -1.731 2.944 132.498 439.935 26.736 344.046 7.792 3.147 233.365 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3835.100S 2017-07-23T05:18:31.000+02:00 -100.69883 -18.79756 -18.75358 -9.97428 -9.96525 -9.96284 -9.95270 -9.94333 -9.92927 -9.92453 -9.92333 -9.92081 -9.91668 -9.91092 -9.90814 -9.90628 -9.90415 -9.89417 -9.89184 -9.88206 -9.17785 -7.00360 -6.98981 -6.98963 -0.97092 -0.94211 -0.80727 -0.76387 -0.75503 -0.70936 -0.70819 -0.69435 -0.67766 -0.65321 -0.64896 -0.62305 -0.59114 -0.57699 -0.56574 -0.54045 -0.53126 -0.49298 -0.48907 -0.47535 -0.44692 -0.44133 -0.43193 -0.42702 -0.42143 -0.41081 -0.40009 -0.39562 -0.39356 -0.38854 -0.38236 -0.37480 -0.36259 -0.35513 -0.35188 -0.34701 -0.34584 -0.34258 -0.33637 -0.33248 -0.32806 -0.31568 -0.30951 -0.30353 -0.30216 -0.29012 -0.28919 -0.28236 -0.26569 -0.26127 -0.24400 -0.24128 -0.22779 -0.19905 -0.19676 -0.05241 -0.04006 -0.03584 -0.01188 0.04274 0.05256 0.05745 0.06586 0.07815 0.08862 0.09073 0.09200 0.09605 0.09995 0.10658 0.11717 0.12239 0.12381 0.12934 0.13619 0.13640 0.14073 0.14400 0.14538 0.15427 0.15603 0.16047 0.16515 0.17403 0.17878 0.18277 0.18588 0.19151 0.19543 0.20093 0.20287 0.21081 0.21837 0.22308 0.22887 0.24086 0.24644 0.25116 0.25397 0.26257 0.27054 0.27350 0.28262 0.28821 0.29430 0.29771 0.30486 0.30650 0.31114 0.32588 0.32918 0.33414 0.33641 0.34520 0.35446 0.35726 0.35794 0.36550 0.36870 0.37885 0.38342 0.39176 0.39587 0.39882 0.40661 0.41007 0.41611 0.41893 0.42265 0.43040 0.43338 0.44408 0.44630 0.46446 0.47128 0.47401 0.48186 0.48819 0.50072 0.50856 0.51800 0.52531 0.53042 0.55469 0.56197 0.57609 0.60024 0.60671 0.61803 0.62055 0.63504 0.65766 0.68488 0.68998 0.70032 0.71610 0.72327 0.76466 0.78355 0.80568 0.81445 0.84480 0.85720 0.86893 0.88038 0.88493 0.89429 0.90561 0.92450 0.92549 0.94252 0.95393 0.96708 0.98813 1.00077 1.00685 1.02739 1.04093 1.04221 1.04952 1.07096 1.08354 1.09301 1.10434 1.11667 1.12856 1.13779 1.14517 1.15851 1.17317 1.18145 1.19376 1.20170 1.23685 1.25569 1.28026 1.28487 1.30179 1.33948 1.34784 1.36761 1.40676 1.42376 1.45724 1.67006 1.80635 5.87886 5.90979 5.91355 8.80518 22.25404 22.38299 22.43096 22.50204 22.55369 22.55837 22.58024 22.60676 22.61052 22.62685 22.63555 22.66375 22.67053 22.67684 22.68102 22.73929 22.76233 41.53640 41.56075 217.70636 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 Cl O O 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 -0.068776 -0.321046 -0.267141 0.396619 -0.119333 -0.462519 -0.444425 -0.772757 -0.534083 -0.713305 0.446773 -0.828598 -0.345396 -0.385713 0.363779 -0.329817 -0.349493 -0.207951 -0.188286 -0.115609 0.223099 0.217965 0.217430 0.223943 0.202921 0.214710 0.228129 0.228515 0.227153 0.206688 0.213197 0.206064 0.264536 0.225660 0.241401 0.230295 0.230664 0.212795 0.216653 0.254732 0.253388 0.251648 0.255492 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 Cl O O C C C C C C C C C C C C C C C C C -0.068776 -0.321046 -0.267141 0.396619 0.103766 -0.027124 -0.017561 -0.101403 -0.100243 -0.029506 0.446773 -0.131242 -0.114732 0.043735 0.363779 -0.075085 -0.096105 0.043697 0.067206 -0.115609 0.00000 6.35571944e-01 1.17386974e+00 -8.32832680e-01 2.80149669e+02 1.86926693e+01 1.95148635e+02 -1.73089166e+00 2.94414409e+00 1.32498348e+02 -12.8536 -4.2614 -1.7856 -0.0025 -0.0024 -0.0022 9.5118 20.5192 22.2083 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0468 20.4194 22.0018 27.1101 36.5912 66.7960 74.3067 79.0489 89.3667 113.9697 136.8700 150.6522 166.0291 178.5299 227.1836 236.8138 253.9737 279.7172 297.1388 313.6316 320.6899 357.5637 363.3408 377.7418 413.0832 415.5611 442.2937 451.7151 461.9365 477.8850 499.4380 533.0625 568.2339 621.0980 637.7463 663.5311 696.6326 702.9049 759.9582 785.1756 789.2472 800.9386 821.7186 822.9006 857.8975 884.8531 925.4281 927.9972 933.3536 944.3021 951.1996 972.4048 987.0315 989.8314 1006.9704 1024.8945 1032.5451 1038.1572 1057.1462 1070.3040 1071.9686 1088.8392 1107.9531 1132.8647 1135.0732 1169.9944 1171.9631 1192.5371 1205.6651 1211.1685 1233.7848 1239.8889 1251.3415 1288.9320 1311.1915 1319.3016 1327.4636 1338.5025 1350.4130 1368.2634 1383.8662 1389.0607 1398.5317 1399.8198 1404.0962 1428.5310 1454.8944 1461.3344 1464.1969 1467.5130 1470.9447 1474.6896 1476.2388 1483.1569 1484.7913 1492.0510 1493.5101 1582.4909 1602.5869 1690.5806 2956.0793 2966.6506 2974.8213 2979.0733 2983.8544 2986.1398 2997.8352 3027.4602 3035.9062 3041.4205 3044.7567 3051.1452 3067.7060 3069.0993 3072.2599 3082.9234 3097.0679 3103.1295 3105.8576 3155.3921 3156.8642 3174.0019 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