Gaussian 09 GINC-KIMIK2063 CBGUSER 000185433 EM64L-G09RevD.01 10-Oct-2017 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 293.6177999999998 0 1 AuxInfo=1/0/N:13,19,21,18,16,15,20,17,11,7,12,10,9,14,8,1,6,4,3,5,2/CRV:4.3,5.3,6.3,12.3,13.3,14.3,15.3,20.1/rA:43ClOOOO1NCC3C3C3CCCC3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s8;s2s7;s3s9;s7;s5s6;s9;s10;s4s10;s15s16;s12;s1s14;s2;s7;s11;s11;s12;s13;s13;s13;s15;s16;s17;s17;s18;s19;s19;s19;s20;s20;s3;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1993.inp" -scrdir="/scratch/" chk=000185433.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185433 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 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 19 19 19 20 20 21 21 21 20 11 21 12 39 17 43 14 7 8 14 11 13 22 9 10 12 15 16 17 23 24 19 25 26 27 28 20 18 29 18 30 31 32 33 34 35 36 37 38 40 41 42 1.7673 1.437 1.4416 1.4364 0.9778 1.4307 0.9797 1.2127 1.5072 1.4478 1.4095 1.5454 1.5273 1.1284 1.4119 1.4116 1.5205 1.4011 1.4 1.5075 1.1079 1.1058 1.5249 1.1195 1.0974 1.102 1.0979 1.5202 1.3963 1.0905 1.3954 1.0945 1.1066 1.1183 1.0901 1.0998 1.0958 1.0953 1.1101 1.109 1.0935 1.0967 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 17 7 7 8 6 6 6 11 11 13 6 6 9 8 8 12 8 8 16 2 2 2 7 7 23 3 3 3 9 9 19 7 7 7 26 26 27 5 5 6 9 9 18 10 10 18 4 4 4 10 10 31 15 15 16 12 12 12 34 34 35 1 1 1 14 14 37 2 2 2 40 40 41 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 39 43 8 14 14 11 13 22 13 22 22 9 10 10 12 15 15 16 17 17 7 23 24 23 24 24 9 19 25 19 25 25 26 27 28 27 28 28 6 20 20 18 29 29 18 30 30 10 31 32 31 32 32 16 33 33 34 35 36 35 36 36 14 37 38 37 38 38 40 41 42 41 42 42 114.4853 111.638 110.4997 119.9191 118.4726 121.5846 111.1384 111.3055 105.9854 110.9289 108.8579 108.4377 119.785 119.8008 120.4132 121.5041 118.8794 119.593 119.3255 121.0938 119.5727 108.7473 110.6652 102.1172 112.8378 112.4862 109.4733 109.0307 110.5435 100.8945 112.9461 112.3691 110.4035 111.4956 109.3317 113.0274 107.6024 108.4413 106.6941 120.4783 124.0518 115.4626 120.8491 119.7782 119.3727 120.466 119.0695 120.4602 112.1416 109.4056 103.1081 112.3658 110.7085 108.6714 120.0101 120.0394 119.9503 110.2595 111.8158 112.9922 107.3973 106.781 107.3025 109.0622 108.6441 108.6056 111.2566 111.7192 107.4677 110.6248 102.4048 110.6791 110.7959 111.1557 110.8756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 11 11 11 39 39 39 43 43 43 8 8 8 14 14 14 7 7 14 14 7 7 8 8 6 6 6 13 13 13 22 22 22 6 6 6 11 11 11 22 22 22 6 6 10 10 6 6 9 9 8 8 8 15 15 15 8 8 12 12 8 8 17 17 8 8 8 16 16 16 3 3 3 9 9 9 25 25 25 5 5 5 6 6 6 9 9 29 29 10 10 30 30 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 21 21 21 12 12 12 17 17 17 7 7 7 7 7 7 8 8 8 8 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 18 18 18 18 18 18 18 18 7 23 24 40 41 42 9 19 25 10 31 32 11 13 22 11 13 22 9 10 9 10 5 20 5 20 2 23 24 2 23 24 2 23 24 26 27 28 26 27 28 26 27 28 12 15 12 15 16 17 16 17 3 19 25 3 19 25 18 29 18 29 18 30 18 30 4 31 32 4 31 32 34 35 36 34 35 36 34 35 36 1 37 38 1 37 38 16 33 16 33 15 33 15 33 82.3184 -42.158 -158.6062 -66.1969 175.6906 57.4611 -63.2216 61.5059 178.331 71.3345 -54.0384 -169.5396 -25.3305 98.854 -143.4453 156.4126 -79.4029 38.2978 93.2936 -87.0855 -88.5051 91.1158 -1.4406 179.5025 -179.667 1.276 -173.3273 -50.1444 74.3142 62.2748 -174.5422 -50.0837 -56.9636 66.2193 -169.3221 61.0146 179.8697 -61.4519 -174.6825 -55.8274 62.851 -55.1921 63.663 -177.6585 -0.0109 -178.2402 -179.6295 2.1412 177.454 -1.5112 -2.9275 178.1073 -104.9282 131.7642 6.0583 73.2887 -50.0189 -175.7248 -0.2805 179.6548 -178.5443 1.3909 1.8549 -177.3903 -179.1639 1.5909 -168.8961 -45.1638 76.5479 12.1412 135.8735 -102.4148 55.3288 174.7385 -64.073 177.7946 -62.7957 58.3928 -55.4489 63.9608 -174.8507 2.0949 -117.7298 122.161 -178.8861 61.2893 -58.8199 -0.7826 179.09 179.2819 -0.8455 -0.0165 -179.8893 179.2182 -0.6546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 258 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= 15225 NPrTT= 75972 LenC2= 13793 LenP2D= 43810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.57D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00269 0.00319 0.00409 0.00438 0.00537 0.00794 0.00865 0.01180 0.01204 0.01233 0.01393 0.01453 0.01519 0.01855 0.02055 0.02086 0.02112 0.02136 0.02146 0.02438 0.03083 0.03976 0.04482 0.04552 0.04958 0.05106 0.05233 0.05463 0.05512 0.05679 0.05725 0.05838 0.05972 0.06360 0.06489 0.07295 0.07723 0.08613 0.09937 0.10359 0.10568 0.11787 0.11943 0.14012 0.14167 0.15123 0.15425 0.15579 0.15873 0.15953 0.15971 0.15996 0.16001 0.16014 0.16022 0.16052 0.16066 0.16090 0.16148 0.16426 0.16484 0.17949 0.18809 0.19800 0.20397 0.21338 0.22084 0.22240 0.22757 0.23885 0.24124 0.24675 0.24812 0.24909 0.25466 0.25958 0.26868 0.28297 0.29308 0.29561 0.30160 0.30699 0.30859 0.31261 0.31703 0.31883 0.32206 0.32605 0.32713 0.32998 0.33087 0.33405 0.33600 0.33713 0.34018 0.34053 0.34167 0.34220 0.34241 0.34265 0.34368 0.34756 0.34786 0.34818 0.35356 0.37711 0.38640 0.39445 0.39837 0.40058 0.41033 0.41873 0.43049 0.44617 0.45898 0.46219 0.47714 0.51033 0.51380 0.51961 0.58842 0.90191 RFO step: Lambda=-3.80499518D-07. 1 2 3 0.00141181 0.00000114 0.00000000 0.00000093 0.00000014 0.00000014 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 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 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 3.59800 2.77171 2.77390 2.81795 1.87516 2.77654 1.87770 2.40107 2.86029 2.75411 2.63634 2.93078 2.91477 2.09443 2.70347 2.68800 2.89589 2.67533 2.67922 2.88302 2.09284 2.08736 2.90824 2.08132 2.08265 2.08608 2.08672 2.88852 2.66694 2.07278 2.66087 2.06903 2.08686 2.08739 2.06982 2.08486 2.08972 2.08979 2.07337 2.07469 2.09703 2.08161 2.09623 1.97776 1.89509 1.87447 2.11905 2.03058 2.12772 1.94736 1.95599 1.83313 1.94416 1.90181 1.87588 2.08055 2.09705 2.10553 2.12628 2.07145 2.08463 2.07773 2.14471 2.06043 1.93226 1.91752 1.82668 1.94090 1.93220 1.91099 1.92312 1.92705 1.78499 1.99627 1.91718 1.90340 1.93698 1.89309 1.94645 1.89827 1.91060 1.87680 2.13567 2.08908 2.05843 2.11263 2.08920 2.08132 2.10920 2.06148 2.11224 1.94802 1.93944 1.81564 1.93365 1.92948 1.89370 2.08980 2.09642 2.09693 1.90991 1.93808 1.95778 1.89210 1.88751 1.87656 1.93123 1.81742 1.83136 1.89886 2.01064 1.96373 1.95830 1.84597 1.93865 1.90164 1.90035 1.91804 1.35902 -0.79148 -2.84168 -1.27755 2.93441 0.85408 -1.10122 1.12065 -3.13896 1.21098 -0.95703 -2.99141 -0.22428 1.96963 -2.28216 2.80351 -1.28576 0.74562 1.59880 -1.55417 -1.42262 1.70759 -0.02847 3.11757 2.99871 -0.13844 -3.01892 -0.88199 1.24656 1.06384 -3.08242 -0.95387 -1.00277 1.13416 -3.02048 0.99794 3.08226 -1.13732 -3.08958 -1.00527 1.05835 -1.00748 1.07683 3.14045 -0.05630 3.12904 3.09672 -0.00112 -3.12940 -0.01536 0.00065 3.11469 -1.80640 2.29392 0.14715 1.29112 -0.89175 -3.03851 0.00515 -3.12622 -3.09376 0.05806 -0.00420 3.11272 -3.11957 -0.00265 -2.36268 -0.19142 1.90856 0.75162 2.92288 -1.26033 0.94266 3.03074 -1.15217 3.12346 -1.07165 1.02862 -1.00553 1.08255 -3.10036 1.62326 -0.36329 -2.58661 -1.52265 2.77398 0.55067 -0.00869 -3.14150 3.12273 -0.01009 0.00818 3.14100 -3.10801 0.02480 0.00006 0.00000 -0.00001 0.00004 0.00000 0.00008 0.00001 -0.00002 0.00001 0.00000 0.00012 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 -0.00005 -0.00005 0.00003 -0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00006 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00005 -0.00010 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00009 -0.00007 0.00015 -0.00003 0.00006 -0.00001 -0.00002 0.00001 -0.00001 -0.00008 0.00010 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00010 0.00015 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00002 0.00002 -0.00006 0.00007 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 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-0.00067 -0.00071 -0.00058 0.00006 0.00003 0.00016 0.00017 0.00024 -0.00054 -0.00048 0.00011 -0.00014 0.00039 0.00013 0.00093 0.00087 0.00102 0.00065 0.00059 0.00074 0.00000 -0.00010 -0.00006 -0.00001 -0.00011 -0.00008 -0.00011 -0.00021 -0.00017 -0.00242 -0.00211 -0.00272 -0.00261 -0.00231 -0.00292 -0.00017 0.00011 -0.00024 0.00004 0.00003 -0.00025 0.00029 0.00001 -0.00020 0.00004 0.00000 0.00002 0.00001 0.00021 0.00002 -0.00001 0.00004 -0.00009 0.00018 -0.00003 -0.00007 -0.00002 0.00001 -0.00014 -0.00006 -0.00007 0.00006 0.00000 -0.00001 0.00000 -0.00007 0.00000 0.00000 0.00005 0.00003 -0.00008 0.00010 0.00002 -0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00002 0.00009 -0.00018 0.00001 0.00001 0.00003 -0.00008 0.00004 0.00019 -0.00010 -0.00009 0.00017 -0.00009 0.00020 -0.00017 0.00003 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00006 0.00004 -0.00007 0.00001 -0.00009 0.00007 0.00007 -0.00003 -0.00002 0.00015 -0.00011 -0.00007 0.00006 0.00006 0.00012 -0.00014 -0.00006 -0.00001 0.00008 -0.00011 0.00006 -0.00003 0.00002 -0.00003 0.00000 -0.00004 0.00004 -0.00004 -0.00002 0.00006 0.00000 -0.00005 0.00004 -0.00004 -0.00001 0.00001 -0.00004 0.00003 0.00005 -0.00002 0.00003 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00005 -0.00001 -0.00061 0.00020 0.00017 -0.00015 0.00022 0.00015 0.00001 0.00003 0.00001 -0.00002 0.00004 -0.00008 -0.00004 -0.00025 -0.00015 -0.00006 -0.00006 0.00001 -0.00027 -0.00037 -0.00029 -0.00052 -0.00044 -0.00049 -0.00115 -0.00103 -0.00104 -0.00131 -0.00118 -0.00120 -0.00008 -0.00026 0.00010 -0.00008 0.00071 0.00087 0.00053 0.00070 0.00035 0.00046 0.00040 0.00013 0.00024 0.00018 0.00011 0.00022 0.00016 -0.00016 -0.00022 -0.00029 -0.00011 -0.00016 -0.00023 -0.00006 -0.00011 -0.00018 0.00061 -0.00016 0.00080 0.00002 -0.00010 -0.00056 -0.00028 -0.00075 -0.00078 -0.00080 -0.00063 0.00001 -0.00001 0.00015 0.00028 0.00035 -0.00048 -0.00042 0.00025 0.00009 0.00069 0.00054 0.00006 0.00000 0.00006 -0.00040 -0.00046 -0.00041 0.00028 0.00025 0.00023 0.00030 0.00027 0.00025 0.00011 0.00008 0.00006 -0.00244 -0.00227 -0.00252 -0.00260 -0.00243 -0.00268 -0.00032 -0.00005 -0.00038 -0.00011 0.00005 -0.00022 0.00021 -0.00006 3.59780 2.77175 2.77390 2.81797 1.87517 2.77675 1.87772 2.40106 2.86033 2.75402 2.63652 2.93075 2.91470 2.09441 2.70348 2.68785 2.89583 2.67526 2.67928 2.88301 2.09283 2.08736 2.90817 2.08132 2.08265 2.08612 2.08675 2.88844 2.66704 2.07280 2.66084 2.06906 2.08687 2.08737 2.06981 2.08489 2.08972 2.08982 2.07346 2.07451 2.09704 2.08162 2.09626 1.97768 1.89513 1.87466 2.11895 2.03049 2.12789 1.94727 1.95618 1.83296 1.94419 1.90184 1.87587 2.08057 2.09703 2.10553 2.12635 2.07149 2.08456 2.07775 2.14461 2.06050 1.93233 1.91749 1.82666 1.94105 1.93208 1.91093 1.92318 1.92711 1.78512 1.99613 1.91712 1.90338 1.93705 1.89298 1.94651 1.89824 1.91062 1.87677 2.13567 2.08904 2.05847 2.11259 2.08917 2.08138 2.10920 2.06143 2.11228 1.94799 1.93944 1.81564 1.93362 1.92951 1.89374 2.08978 2.09645 2.09692 1.90987 1.93806 1.95779 1.89210 1.88757 1.87656 1.93062 1.81762 1.83153 1.89872 2.01086 1.96388 1.95831 1.84600 1.93867 1.90162 1.90039 1.91796 1.35899 -0.79173 -2.84183 -1.27761 2.93435 0.85409 -1.10149 1.12028 -3.13925 1.21046 -0.95747 -2.99190 -0.22543 1.96861 -2.28321 2.80220 -1.28695 0.74442 1.59872 -1.55444 -1.42252 1.70751 -0.02776 3.11844 2.99924 -0.13775 -3.01857 -0.88153 1.24696 1.06397 -3.08217 -0.95369 -1.00266 1.13438 -3.02032 0.99778 3.08203 -1.13761 -3.08969 -1.00543 1.05811 -1.00753 1.07672 3.14027 -0.05569 3.12888 3.09752 -0.00110 -3.12950 -0.01593 0.00037 3.11394 -1.80717 2.29312 0.14652 1.29113 -0.89176 -3.03836 0.00543 -3.12587 -3.09424 0.05764 -0.00395 3.11281 -3.11888 -0.00211 -2.36261 -0.19142 1.90861 0.75122 2.92241 -1.26074 0.94294 3.03099 -1.15194 3.12375 -1.07139 1.02887 -1.00542 1.08263 -3.10030 1.62082 -0.36556 -2.58912 -1.52525 2.77156 0.54799 -0.00901 -3.14155 3.12234 -0.01020 0.00824 3.14078 -3.10780 0.02474 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000032 0.008195 0.001412 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.000632e-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 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 19 19 19 20 20 21 21 21 20 11 21 12 39 17 43 14 7 8 14 11 13 22 9 10 12 15 16 17 23 24 19 25 26 27 28 20 18 29 18 30 31 32 33 34 35 36 37 38 40 41 42 1.904 1.4667 1.4679 1.4912 0.9923 1.4693 0.9936 1.2706 1.5136 1.4574 1.3951 1.5509 1.5424 1.1083 1.4306 1.4224 1.5324 1.4157 1.4178 1.5256 1.1075 1.1046 1.539 1.1014 1.1021 1.1039 1.1042 1.5285 1.4113 1.0969 1.4081 1.0949 1.1043 1.1046 1.0953 1.1033 1.1058 1.1059 1.0972 1.0979 1.1097 1.1015 1.1093 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 11 12 17 7 7 8 6 6 6 11 11 13 6 6 9 8 8 12 8 8 16 2 2 2 7 7 23 3 3 3 9 9 19 7 7 7 26 26 27 5 5 6 9 9 18 10 10 18 4 4 4 10 10 31 15 15 16 12 12 12 34 34 35 1 1 1 14 14 37 2 2 2 40 40 41 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 39 43 8 14 14 11 13 22 13 22 22 9 10 10 12 15 15 16 17 17 7 23 24 23 24 24 9 19 25 19 25 25 26 27 28 27 28 28 6 20 20 18 29 29 18 30 30 10 31 32 31 32 32 16 33 33 34 35 36 35 36 36 14 37 38 37 38 38 40 41 42 41 42 42 113.317 108.5807 107.3992 121.4126 116.3436 121.9093 111.5754 112.0697 105.0306 111.3922 108.9658 107.4802 119.2068 120.1519 120.638 121.8271 118.6854 119.4405 119.0454 122.8828 118.0537 110.7106 109.8659 104.6608 111.2054 110.7067 109.4919 110.1866 110.4116 102.2726 114.3776 109.8461 109.0566 110.9805 108.4659 111.5232 108.7627 109.4695 107.5329 122.3647 119.6956 117.9392 121.0446 119.7022 119.2507 120.8483 118.114 121.0222 111.6134 111.1218 104.0282 110.7902 110.5508 108.5009 119.7365 120.1162 120.1454 109.4297 111.044 112.1723 108.4091 108.1466 107.5192 110.6514 104.1306 104.929 108.7969 115.201 112.5134 112.2023 105.7662 111.0767 108.956 108.8819 109.8953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 21 21 21 11 11 11 39 39 39 43 43 43 8 8 8 14 14 14 7 7 14 14 7 7 8 8 6 6 6 13 13 13 22 22 22 6 6 6 11 11 11 22 22 22 6 6 10 10 6 6 9 9 8 8 8 15 15 15 8 8 12 12 8 8 17 17 8 8 8 16 16 16 3 3 3 9 9 9 25 25 25 5 5 5 6 6 6 9 9 29 29 10 10 30 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 11 11 11 21 21 21 12 12 12 17 17 17 7 7 7 7 7 7 8 8 8 8 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 9 10 10 10 10 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 18 18 18 18 18 18 18 7 23 24 40 41 42 9 19 25 10 31 32 11 13 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178.9191 -0.5779 0.469 179.9658 -178.0759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 293.6177999999998 AuxInfo=1/0/N:13,19,21,18,16,15,20,17,11,7,12,10,9,14,8,1,6,4,3,5,2/CRV:4.3,5.3,6.3,12.3,13.3,14.3,15.3,20.1/rA:43ClOOOO1NCC3C3C3CCCC3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s8;s2s7;s3s9;s7;s5s6;s9;s10;s4s10;s15s16;s12;s1s14;s2;s7;s11;s11;s12;s13;s13;s13;s15;s16;s17;s17;s18;s19;s19;s19;s20;s20;s3;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.539091 0.000000 6.507221 4.148402 0.000000 6.122120 6.489865 7.014135 0.000000 2.855561 5.010903 5.272642 5.676526 0.000000 3.996120 3.759577 3.717445 4.314886 2.278504 0.000000 5.181104 2.424993 3.923681 4.959691 2.757594 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3.439824 1.104319 4.624059 6.311711 3.499262 6.105110 4.054947 4.502861 3.535604 4.903699 2.939592 3.866946 2.241808 5.966815 3.740091 0.000000 4.578462 5.033270 6.290871 2.041016 5.392738 3.613713 3.907976 3.244722 4.488243 2.175044 4.005706 5.762551 3.654000 4.538653 4.862796 2.915790 1.104597 4.233406 6.997137 5.001780 6.347854 4.999082 4.602076 3.188781 5.753386 4.164042 4.424542 2.710163 5.940747 2.874215 1.792709 0.000000 6.254738 7.161227 5.190119 4.904522 7.473392 5.383239 6.313514 3.925901 3.450870 3.448820 5.860631 4.723571 7.241052 6.226443 2.177756 2.175174 4.699185 1.095301 5.114120 5.904006 7.965164 7.066832 5.374392 5.394251 5.590718 7.810364 8.036026 6.844226 2.496859 2.522521 5.579152 5.008734 0.000000 6.660275 6.508677 2.685602 8.094485 5.372087 4.811488 5.475114 4.635821 3.518343 5.909986 5.586230 2.171459 6.961242 4.843581 4.107239 6.250807 7.191825 5.493615 1.103260 4.849907 6.118692 5.141462 4.700474 6.284994 2.477651 7.188038 7.525087 7.511290 3.776514 7.325104 7.112582 7.869773 6.151238 0.000000 5.190746 6.846026 3.452252 6.830797 4.779648 4.174836 5.271110 3.825040 2.869134 4.926239 5.649396 2.193976 6.619203 4.005495 3.398053 5.228985 6.162269 4.593874 1.105832 3.528051 6.792213 5.169630 4.937776 6.157734 2.532003 6.717540 7.400319 7.016782 3.308561 6.239217 6.123300 6.999363 5.281858 1.791819 0.000000 6.503889 6.837779 2.823272 7.401070 6.080832 4.934517 5.818675 4.229810 2.867745 5.220878 5.713238 2.208160 7.284552 5.216291 2.834477 5.174177 6.665431 4.157721 1.105870 4.965380 6.773394 5.822181 4.776796 6.127673 3.102651 7.627685 7.961672 7.588297 2.220591 6.185525 6.854405 7.323243 4.620412 1.788885 1.783834 0.000000 2.418457 6.999067 5.714956 5.464068 2.541959 3.378892 4.606389 3.908840 4.297417 4.673876 5.832850 4.325894 5.229666 2.149652 5.305380 5.612586 5.033633 5.893103 4.456795 1.097180 7.218888 4.547220 5.793264 6.263075 3.774844 4.748832 6.180223 5.634481 5.906569 6.367025 4.471278 6.054131 6.821862 4.937888 3.654345 5.307687 0.000000 2.430535 6.431905 4.696873 4.455460 3.310849 2.727605 4.212885 2.555579 2.774557 3.243591 5.068515 3.245436 5.086238 2.229543 3.572907 3.945415 4.005836 4.093743 3.477929 1.097876 6.840333 4.469396 4.867955 5.309726 3.122164 4.961967 6.099936 5.261262 4.233579 4.766081 3.819701 5.031897 5.000369 4.296143 2.781875 4.097833 1.825264 0.000000 7.250387 4.820761 0.992291 7.346139 6.080772 4.472250 4.711682 3.861710 2.680831 4.873974 3.989628 2.037468 6.202107 5.317071 2.897134 4.970481 6.249365 4.136930 2.698027 5.757924 4.739674 4.781558 2.891684 4.425242 2.869687 6.861161 6.603946 6.497488 2.619103 5.992364 6.462839 6.552672 4.719598 2.997891 3.725805 2.622772 6.358109 5.140653 0.000000 7.563836 2.148762 4.340448 7.992929 4.557135 4.243331 2.962366 5.158019 5.419655 6.190524 2.856516 4.835962 3.616185 4.842016 6.624236 7.260594 6.553308 7.451660 6.098229 6.283587 1.109699 2.299488 3.097639 3.855490 4.132887 4.165458 3.160608 4.497304 7.110839 8.126593 6.043401 6.584754 8.428213 6.006613 6.637100 6.883928 6.697016 6.592987 5.179192 0.000000 8.932055 2.060767 4.959622 8.774881 6.216679 5.469957 4.117099 6.094325 6.274393 6.936311 3.353303 5.827260 4.612382 6.335645 7.251852 7.824253 7.306248 7.966956 7.145845 7.750731 1.101540 3.818483 3.566628 4.067692 5.386990 5.397212 3.943190 5.228146 7.674213 8.607011 6.979518 7.090443 8.831000 7.078495 7.850065 7.744005 8.287899 7.935224 5.569798 1.799717 0.000000 8.028241 2.134550 3.185550 8.110633 5.475873 4.500386 3.491033 4.929924 4.800164 5.969063 2.653951 4.159705 4.549090 5.381552 5.759054 6.750867 6.668121 6.662450 5.408870 6.634234 1.109276 3.149994 2.323741 3.564388 3.838511 5.313245 4.291632 5.184182 6.061188 7.660833 6.438596 6.653573 7.515233 5.328614 6.188675 5.971126 7.165199 6.645846 3.830523 1.805172 1.809840 0.000000 2.619935 7.160140 7.159774 0.993636 5.286823 4.154423 5.226670 3.715104 4.802228 2.717532 5.875766 6.091391 5.172636 4.314706 5.057108 3.189451 2.004801 4.388304 6.832918 3.872867 8.211190 6.084452 6.203793 5.411200 6.090069 5.130186 6.215211 4.565477 6.070463 3.050651 2.349363 2.862627 5.065391 7.802081 6.400511 7.153901 4.771844 3.866055 7.425255 8.187604 9.139125 8.365724 0.000000 0.3119233 0.2370179 0.2086950 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= 251 251 252 252 252 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 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= 15225 NPrTT= 75972 LenC2= 13826 LenP2D= 43767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.93D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 256 256 256 256 256 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1398.75052110789 -1398.70584516999 0.044675937902 -1398.99572222985 -0.289877059862 -1398.83247060923 0.163251620615 -1399.13261066373 -0.300140054498 -1399.16029064917 -0.027679985440 -1399.16169527207 -0.001404622903 -1399.16181781076 -0.000122538683 -1399.16183791682 -0.000020106061 -1399.16184126307 -0.000003346254 -1399.16195756510 -0.000116302027 -1399.16195904490 -0.000001479800 -1399.16195835190 0.000000692995 -1399.16195925794 -0.000000906034 -1399.16195926747 -0.000000009536 -1399.16195926883 -0.000000001361 -1399.16195926896 -0.000000000128 -1399.16195926897 -0.000000000004 -1399.16195927 18 1.394404878226e+03 -7.278664671874e+03 2.488820386791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 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. -3.34012876e-01 -2.25045310e+00 -6.13524012e-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 8 8 7 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 -0.030138388 0.014403821 0.022482466 0.011601217 0.005277958 -0.011295248 0.030921037 -0.002113713 0.008631130 -0.004667838 0.004655402 -0.022480044 0.011090223 0.056108770 0.044886363 -0.004654478 -0.002795427 -0.000859237 -0.006400406 -0.003230570 0.008535068 -0.001275492 0.003775900 0.005634868 -0.002513365 0.006601695 0.007726500 0.003743998 0.003212578 0.003483375 -0.003616847 -0.003843724 -0.005266628 -0.010532199 0.010135138 0.006117144 0.006444968 0.011405495 0.001194951 0.013165073 -0.046237858 -0.043784360 0.000603680 -0.009005285 0.001220223 -0.004322775 0.001945080 -0.012237613 0.010417676 0.009717869 -0.002743146 0.000014902 -0.009427111 -0.004456408 -0.002609150 -0.000691162 0.009920350 0.008628918 -0.022789080 -0.020831245 0.007497028 0.005568499 -0.006621399 -0.003465810 -0.003198236 -0.011628662 -0.001709287 0.001157032 -0.000301985 -0.007720763 -0.001420145 0.000276253 -0.007838954 -0.006536896 -0.008338438 -0.003545393 0.001784293 0.001863830 0.002015814 -0.000116033 0.001142998 0.002952658 -0.000753260 0.001128341 -0.000397905 -0.004118179 0.000926386 -0.000101446 0.001019845 0.000463916 0.004655074 0.001152257 0.006103228 -0.011504730 -0.005193029 0.003687876 -0.000512474 -0.002790097 -0.002279248 0.002050393 0.001030655 0.002689666 -0.006150980 0.002229679 -0.000084554 0.000209355 -0.004977590 -0.005203105 0.000534613 0.004896242 -0.002044560 0.003009942 -0.000451963 0.003526876 -0.000054081 -0.009766282 -0.005907167 -0.001957301 0.003564408 0.010837657 0.004352833 0.000468678 0.007923545 0.000720602 -0.007863154 0.005924714 -0.008939941 -0.002792498 0.000035325 0.056108770 0.011500942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1399.19086206552 -1399.19089616881 -0.000034103284 -1399.19089488991 0.000001278901 -1399.19089671281 -0.000001822909 -1399.19089671279 0.000000000025 -1399.19089672679 -0.000000014005 -1399.19089672822 -0.000000001421 -1399.19089672838 -0.000000000166 -1399.19089672841 -0.000000000029 -1399.19089673 9 1.393326267458e+03 -7.289510080424e+03 2.494824396305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 0.74384 1.22402 0.97430 1.01163 1.08589 0.92623 1.79587 1.79773 1.79342 0.22838 0.22808 0.22815 0.82952 0.85552 0.80248 0.86367 0.87003 0.79053 1.13240 0.85938 0.94677 0.90445 1.04764 1.29219 1.06600 0.28690 0.45905 0.27335 1.13239 0.85942 0.94803 0.92022 1.03888 1.10957 1.27521 0.34739 0.31945 0.48701 1.13237 0.85946 0.94743 0.90925 0.95353 1.34915 1.12921 0.20523 0.55456 0.40105 1.13253 0.85916 0.97369 0.86860 1.29203 1.03102 1.04853 0.42569 0.30435 0.30608 1.15921 0.83093 0.81007 0.79689 0.97095 1.04086 1.05481 0.15334 0.22792 0.21047 1.17441 0.81403 0.73751 0.55200 0.75038 0.86933 0.95331 0.03789 0.02161 0.14701 1.17436 0.81376 0.74725 0.47524 0.83815 0.85066 0.88030 0.20275 0.01816 0.05720 1.17439 0.81378 0.75326 0.41036 0.78044 0.91163 0.89375 0.18603 -0.27928 -0.12837 1.17442 0.81377 0.75743 0.41852 0.76538 0.91673 0.89668 0.21283 -0.14130 -0.12597 1.17439 0.81402 0.73775 0.67492 0.73056 0.91820 0.94343 0.05061 0.15316 0.16833 1.17444 0.81398 0.73519 0.64348 0.71477 0.93192 0.90065 0.02735 0.21241 0.11088 1.17422 0.81428 0.72332 0.70765 0.94373 0.86120 0.91368 0.23098 0.13819 0.19757 1.17452 0.81413 0.78670 0.25023 0.87327 0.81158 0.80377 0.04054 0.10173 0.12287 1.17436 0.81400 0.74948 0.57312 0.77696 0.93347 0.91141 0.24610 0.15847 0.06532 1.17439 0.81400 0.75321 0.57952 0.76369 0.91328 0.93583 0.21774 -0.01229 0.19291 1.17435 0.81413 0.73623 0.68470 0.78405 0.90841 0.91321 0.11230 0.14066 0.20690 1.17440 0.81409 0.75406 0.55073 0.76072 0.93672 0.91084 0.22315 0.07330 0.06048 1.17424 0.81429 0.72545 0.69718 0.90732 0.89158 0.91528 0.20226 0.17402 0.20384 1.17444 0.81396 0.73039 0.86996 0.84132 0.89566 0.85960 0.13130 0.20150 0.19790 1.17437 0.81434 0.74753 0.67241 0.92805 0.95032 0.75202 0.20168 0.19708 0.08381 0.51239 0.23248 0.51128 0.23029 0.51647 0.25751 0.51885 0.23073 0.50829 0.23430 0.50581 0.24880 0.51291 0.27459 0.51650 0.25058 0.51096 0.21289 0.51430 0.24735 0.51376 0.24933 0.51507 0.25176 0.50772 0.24312 0.50797 0.27042 0.51113 0.27926 0.50519 0.19030 0.50859 0.19914 0.48772 0.17404 0.51435 0.27915 0.51402 0.25351 0.51088 0.26676 0.48261 0.17762 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 O O N 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 -0.049280 -0.268139 -0.437563 -0.441232 -0.241689 -0.255449 -0.057475 -0.057855 0.484005 0.311513 -0.365361 -0.265080 -0.704821 0.220644 -0.402697 -0.332279 -0.474932 -0.258502 -0.705445 -0.716052 -0.521611 0.255127 0.258426 0.226023 0.250420 0.257409 0.245393 0.212504 0.232923 0.276148 0.238350 0.236907 0.233174 0.249161 0.221606 0.209606 0.304513 0.292273 0.338235 0.206500 0.232467 0.222366 0.339771 0.00000 -6.85290404e-02 -2.31168199e+00 2.88377965e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1742 -5.8757 0.7330 5.9238 -139.8761 -128.7866 -141.1350 5.3349 -0.6451 0.1132 -3.2768 7.8126 -4.5358 5.3349 -0.6451 0.1132 30.9007 -109.6156 68.8756 26.8390 -25.1986 54.1252 28.3909 -50.6917 0.8498 5.3514 -3395.4484 -2499.8002 -2282.6332 33.4857 -221.4860 42.0651 37.2619 -432.6366 111.5812 -1048.7650 -921.5307 -847.4168 59.3877 -98.3214 111.0123 0 -1399.1908967 6.583E-9 3.813E-5 -2.4362441,5.8084958,-3.3722518,3.9663724,-0.4796178,0.0841573 C01 [X(C15H22Cl1N1O4)] -0.068529 -2.311682 0.288378 @ -0.000038333 0.000071054 0.000000765 0.000000646 -0.000002455 0.000006300 0.000031245 -0.000017126 -0.000007860 -0.000039866 -0.000003436 -0.000067547 -0.000022126 -0.000016306 -0.000010845 0.000047288 -0.000082645 -0.000058968 0.000000315 0.000037884 -0.000021500 -0.000016889 0.000068327 -0.000060697 0.000038387 -0.000049480 0.000001851 0.000036709 -0.000015177 0.000056730 0.000000776 -0.000009702 0.000038202 -0.000056312 -0.000010468 0.000000103 -0.000028105 -0.000032069 0.000031510 -0.000088079 0.000104581 0.000015772 0.000007565 0.000026325 0.000098010 0.000000409 -0.000064977 -0.000008375 0.000048831 -0.000003963 0.000050535 -0.000014710 0.000047248 -0.000070446 0.000001980 0.000029966 -0.000023343 0.000100950 -0.000231596 0.000018687 -0.000022593 0.000008442 -0.000016932 -0.000002224 -0.000001277 -0.000007341 0.000011853 0.000000627 -0.000016375 -0.000022300 0.000001220 -0.000000373 -0.000016626 0.000011931 -0.000004279 0.000013775 0.000002843 -0.000012335 0.000027429 0.000000384 0.000002541 0.000015841 0.000008081 -0.000016533 -0.000002971 -0.000008141 0.000008631 -0.000002479 0.000013105 -0.000011730 0.000005196 0.000006945 0.000012070 -0.000005640 0.000003872 0.000003970 -0.000005777 0.000002061 0.000004143 0.000006441 0.000006684 0.000011249 -0.000001687 0.000001620 -0.000006663 -0.000005269 -0.000006850 -0.000006229 -0.000001525 0.000036406 0.000050683 -0.000019810 0.000104800 0.000007002 0.000000615 -0.000001072 0.000004307 0.000005108 0.000006645 -0.000002772 0.000009932 -0.000012891 0.000008684 0.000010136 -0.000013250 0.000001262 -0.000008109 -0.000018170 -0.000001864 293.6177999999998 AuxInfo=1/0/N:13,19,21,18,16,15,20,17,11,7,12,10,9,14,8,1,6,4,3,5,2/CRV:4.3,5.3,6.3,12.3,13.3,14.3,15.3,20.1/rA:43ClOOOO1NCC3C3C3CCCC3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s8;s2s7;s3s9;s7;s5s6;s9;s10;s4s10;s15s16;s12;s1s14;s2;s7;s11;s11;s12;s13;s13;s13;s15;s16;s17;s17;s18;s19;s19;s19;s20;s20;s3;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000185433 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H22ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.6177999999998 0 1 AuxInfo=1/0/N:13,19,21,18,16,15,20,17,11,7,12,10,9,14,8,1,6,4,3,5,2/CRV:4.3,5.3,6.3,12.3,13.3,14.3,15.3,20.1/rA:43ClOOOO1NCC3C3C3CCCC3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s8;s2s7;s3s9;s7;s5s6;s9;s10;s4s10;s15s16;s12;s1s14;s2;s7;s11;s11;s12;s13;s13;s13;s15;s16;s17;s17;s18;s19;s19;s19;s20;s20;s3;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3472.inp" -scrdir="/scratch/" chk=000185433-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 000185433 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 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000359 0.000091 0.090968 0.017527 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.144846e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2002.1684994762 262 604 262 84 84 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 0 293.6177999999998 AuxInfo=1/0/N:13,19,21,18,16,15,20,17,11,7,12,10,9,14,8,1,6,4,3,5,2/CRV:4.3,5.3,6.3,12.3,13.3,14.3,15.3,20.1/rA:43ClOOOO1NCC3C3C3CCCC3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s8;s2s7;s3s9;s7;s5s6;s9;s10;s4s10;s15s16;s12;s1s14;s2;s7;s11;s11;s12;s13;s13;s13;s15;s16;s17;s17;s18;s19;s19;s19;s20;s20;s3;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.240802 0.000000 6.748773 4.229376 0.000000 3.447294 6.743251 7.120186 0.000000 3.550300 5.073642 5.216117 5.616620 0.000000 3.553226 3.820139 3.792401 4.208756 2.336330 0.000000 4.830894 2.483043 3.944826 5.071089 2.761683 1.513600 0.000000 3.757176 4.328544 3.475450 3.698073 3.661733 1.457412 2.591233 0.000000 4.674810 4.779757 2.479749 4.850981 4.411379 2.491086 3.462325 1.430614 0.000000 3.731430 4.986077 4.671805 2.477433 4.598392 2.495981 3.448887 1.422427 2.478713 0.000000 5.981452 1.466724 3.403901 5.525648 4.247274 2.534309 1.550903 2.866140 3.392936 3.583868 0.000000 5.421333 4.771622 1.491192 6.219029 4.277194 2.950964 3.637300 2.589849 1.532441 3.893598 3.625386 0.000000 4.968204 2.993335 5.470011 4.922468 3.149542 2.534654 1.542431 3.620679 4.771631 4.018707 2.555284 5.136225 0.000000 2.830970 4.913595 4.566587 4.649194 1.270593 1.395089 2.472109 2.493942 3.300624 3.431708 3.788303 3.465270 3.155531 0.000000 5.401305 5.745245 3.170112 5.049782 5.758969 3.778925 4.726016 2.448523 1.415721 2.835106 4.398779 2.546636 5.940011 4.585257 0.000000 4.626126 5.917283 5.048619 2.899432 5.904116 3.785475 4.719249 2.447778 2.839835 1.417781 4.547736 4.371272 5.366892 4.682168 2.438387 0.000000 3.515502 5.277816 5.940201 1.469284 4.675360 2.982910 3.669307 2.589830 3.897258 1.525628 4.065365 5.179586 3.614168 3.717171 4.359433 2.524314 0.000000 5.390449 6.252088 4.436906 4.249966 6.396429 4.287953 5.244795 2.830602 2.461043 2.457657 4.893525 3.854589 6.193235 5.156721 1.411285 1.408071 3.833096 0.000000 5.888942 6.268055 2.488545 7.120747 5.082731 4.189934 5.056512 3.773072 2.581408 4.955406 5.161678 1.538976 6.519790 4.325474 3.084446 5.209002 6.291814 4.442115 0.000000 1.903979 6.280697 5.164340 4.484977 2.423860 2.506185 3.882056 2.889377 3.455684 3.579233 5.019961 3.787432 4.534720 1.528540 4.459647 4.557600 3.978927 4.936651 4.190691 0.000000 7.908377 1.467886 4.043326 7.911423 5.236229 4.421075 3.136851 5.065336 5.241108 5.995266 2.451601 4.785026 3.870274 5.284281 6.291293 6.924124 6.445152 7.055998 6.131277 6.673774 0.000000 5.265946 2.708811 3.881147 6.038269 2.446237 2.095107 1.108325 3.314826 3.907770 4.385638 2.179676 3.638889 2.152783 2.568927 5.267709 5.628333 4.687893 5.997337 4.936708 4.051724 2.813239 0.000000 6.208400 2.117025 2.336885 5.930568 4.533896 2.736836 2.207801 2.744296 2.774245 3.681907 1.107486 2.789095 3.522753 3.953793 3.721786 4.431272 4.533921 4.451697 4.303797 5.015540 2.608577 2.567749 0.000000 5.997582 2.047311 4.037276 4.905621 4.867286 2.891782 2.199288 2.862042 3.560701 3.124980 1.104586 4.190944 2.771921 4.247854 4.311992 3.968215 3.474907 4.489396 5.712301 5.330467 3.335840 3.100652 1.806380 0.000000 5.094423 4.408707 2.033453 6.258097 3.331970 2.445545 3.007858 2.671951 2.169663 4.090315 3.356579 1.101388 4.484740 2.738201 3.450471 4.874165 5.142142 4.628984 2.165259 3.347186 4.307540 2.773223 2.734564 4.111625 0.000000 4.511152 3.978673 6.069611 5.048851 2.579132 2.782169 2.193401 4.050106 5.237923 4.468836 3.517920 5.533988 1.102094 2.887471 6.468496 5.876392 3.926894 6.742154 6.777637 4.208654 4.645059 2.483412 4.373700 3.806404 4.759562 0.000000 6.052660 2.606867 5.856921 5.891110 3.906985 3.471551 2.162481 4.525884 5.552110 4.955612 2.757141 5.766307 1.103904 4.104370 6.713312 6.239775 4.568751 7.011894 7.192222 5.551116 3.409672 2.472835 3.790344 3.050187 5.088672 1.793281 0.000000 4.902402 3.391159 5.890730 4.153846 3.896126 2.853756 2.201864 3.582574 4.867064 3.575466 2.828829 5.532126 1.104246 3.637195 5.852180 4.852694 2.882686 5.852280 6.936030 4.805411 4.544495 3.089535 3.830430 2.593415 5.055272 1.801450 1.781126 0.000000 6.271625 6.376503 3.148942 6.103090 6.496431 4.665700 5.549918 3.445989 2.178585 3.931855 5.129573 2.739955 6.864273 5.381528 1.096866 3.427834 5.455777 2.169709 2.836494 5.189520 6.746963 5.957639 4.290316 5.141574 3.799376 7.397498 7.581270 6.852866 0.000000 5.022839 6.640199 6.110918 2.593951 6.698019 4.654245 5.520574 3.430266 3.934322 2.161445 5.344587 5.466041 5.943487 5.503305 3.438294 1.094881 2.678414 2.184146 6.270070 5.314436 7.760864 6.498284 5.349688 4.614747 5.946496 6.433292 6.803345 5.263418 4.341130 0.000000 3.053142 5.029066 5.991706 2.132533 3.800464 2.520694 3.124982 2.703096 4.124148 2.177860 3.901669 5.174544 2.839524 3.025625 4.886121 3.439823 1.104318 4.624058 6.311711 3.499262 6.105110 4.054948 4.502861 3.535603 4.903699 2.939592 3.866947 2.241809 5.966815 3.740090 0.000000 4.578463 5.033270 6.290871 2.041015 5.392738 3.613712 3.907976 3.244722 4.488242 2.175043 4.005705 5.762551 3.654000 4.538653 4.862796 2.915789 1.104597 4.233406 6.997136 5.001779 6.347853 4.999081 4.602076 3.188781 5.753385 4.164042 4.424542 2.710163 5.940747 2.874215 1.792709 0.000000 6.254739 7.161227 5.190119 4.904522 7.473392 5.383239 6.313514 3.925901 3.450870 3.448819 5.860631 4.723571 7.241052 6.226443 2.177756 2.175174 4.699185 1.095301 5.114120 5.904005 7.965164 7.066832 5.374392 5.394251 5.590718 7.810364 8.036026 6.844226 2.496860 2.522521 5.579152 5.008733 0.000000 6.660275 6.508677 2.685602 8.094485 5.372087 4.811488 5.475114 4.635821 3.518343 5.909986 5.586231 2.171460 6.961243 4.843580 4.107239 6.250807 7.191825 5.493615 1.103260 4.849907 6.118693 5.141462 4.700474 6.284995 2.477652 7.188039 7.525088 7.511290 3.776514 7.325104 7.112582 7.869773 6.151238 0.000000 5.190746 6.846026 3.452253 6.830797 4.779648 4.174836 5.271110 3.825040 2.869134 4.926238 5.649396 2.193976 6.619203 4.005495 3.398052 5.228985 6.162269 4.593873 1.105832 3.528051 6.792213 5.169630 4.937776 6.157734 2.532003 6.717539 7.400319 7.016782 3.308561 6.239216 6.123300 6.999362 5.281858 1.791819 0.000000 6.503889 6.837779 2.823273 7.401070 6.080831 4.934518 5.818674 4.229811 2.867745 5.220878 5.713239 2.208160 7.284551 5.216291 2.834477 5.174178 6.665431 4.157721 1.105870 4.965380 6.773394 5.822180 4.776795 6.127673 3.102651 7.627685 7.961672 7.588297 2.220591 6.185526 6.854405 7.323242 4.620413 1.788884 1.783834 0.000000 2.418457 6.999067 5.714957 5.464069 2.541960 3.378893 4.606390 3.908841 4.297418 4.673876 5.832851 4.325895 5.229667 2.149652 5.305381 5.612587 5.033633 5.893103 4.456795 1.097180 7.218888 4.547220 5.793265 6.263076 3.774844 4.748832 6.180223 5.634482 5.906569 6.367025 4.471279 6.054131 6.821862 4.937888 3.654346 5.307687 0.000000 2.430536 6.431905 4.696873 4.455460 3.310850 2.727606 4.212885 2.555580 2.774557 3.243591 5.068516 3.245436 5.086238 2.229543 3.572907 3.945415 4.005836 4.093742 3.477928 1.097876 6.840333 4.469396 4.867955 5.309726 3.122164 4.961968 6.099936 5.261262 4.233579 4.766081 3.819701 5.031897 5.000369 4.296143 2.781874 4.097833 1.825265 0.000000 7.250387 4.820761 0.992291 7.346138 6.080771 4.472250 4.711681 3.861709 2.680831 4.873974 3.989628 2.037468 6.202106 5.317070 2.897133 4.970481 6.249364 4.136930 2.698028 5.757924 4.739673 4.781557 2.891683 4.425242 2.869687 6.861161 6.603946 6.497488 2.619103 5.992364 6.462839 6.552670 4.719597 2.997892 3.725806 2.622772 6.358109 5.140652 0.000000 7.563836 2.148762 4.340447 7.992929 4.557135 4.243331 2.962366 5.158018 5.419656 6.190525 2.856515 4.835962 3.616184 4.842016 6.624235 7.260594 6.553308 7.451659 6.098229 6.283587 1.109699 2.299488 3.097639 3.855490 4.132887 4.165458 3.160608 4.497303 7.110839 8.126593 6.043401 6.584754 8.428213 6.006613 6.637100 6.883927 6.697016 6.592987 5.179191 0.000000 8.932056 2.060767 4.959621 8.774881 6.216678 5.469957 4.117098 6.094324 6.274393 6.936311 3.353302 5.827259 4.612382 6.335645 7.251852 7.824254 7.306248 7.966956 7.145845 7.750731 1.101539 3.818483 3.566628 4.067692 5.386990 5.397213 3.943191 5.228145 7.674213 8.607011 6.979518 7.090443 8.830999 7.078495 7.850065 7.744004 8.287900 7.935224 5.569797 1.799717 0.000000 8.028241 2.134550 3.185550 8.110633 5.475872 4.500386 3.491032 4.929924 4.800165 5.969064 2.653952 4.159705 4.549090 5.381552 5.759054 6.750867 6.668121 6.662450 5.408870 6.634234 1.109276 3.149994 2.323741 3.564389 3.838511 5.313245 4.291632 5.184182 6.061188 7.660834 6.438596 6.653573 7.515233 5.328615 6.188675 5.971126 7.165200 6.645846 3.830523 1.805172 1.809840 0.000000 2.619935 7.160139 7.159774 0.993636 5.286823 4.154423 5.226671 3.715104 4.802228 2.717533 5.875767 6.091391 5.172636 4.314706 5.057109 3.189451 2.004801 4.388304 6.832918 3.872867 8.211190 6.084452 6.203793 5.411200 6.090069 5.130186 6.215212 4.565478 6.070464 3.050651 2.349363 2.862627 5.065391 7.802081 6.400511 7.153901 4.771845 3.866055 7.425255 8.187604 9.139125 8.365724 0.000000 C15H22ClNO4 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 0 293.6177999999998 AuxInfo=1/0/N:13,19,21,18,16,15,20,17,11,7,12,10,9,14,8,1,6,4,3,5,2/CRV:4.3,5.3,6.3,12.3,13.3,14.3,15.3,20.1/rA:43ClOOOO1NCC3C3C3CCCC3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s8;s2s7;s3s9;s7;s5s6;s9;s10;s4s10;s15s16;s12;s1s14;s2;s7;s11;s11;s12;s13;s13;s13;s15;s16;s17;s17;s18;s19;s19;s19;s20;s20;s3;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3119233 0.2370179 0.2086950 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= 15225 NPrTT= 75972 LenC2= 13826 LenP2D= 43767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.93D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 253 253 254 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1398.77379781853 -1398.34576709951 0.428030719020 -1398.90539690198 -0.559629802466 -1398.94839591610 -0.042999014128 -1399.15409401474 -0.205698098639 -1399.18374010287 -0.029646088130 -1399.18917676044 -0.005436657567 -1399.19041187142 -0.001235110981 -1399.19046341315 -0.000051541725 -1399.19046955292 -0.000006139774 -1399.19087092064 -0.000401367716 -1399.19087255404 -0.000001633408 -1399.19087124956 0.000001304479 -1399.19087293181 -0.000001682248 -1399.19087305220 -0.000000120388 -1399.19087305620 -0.000000003999 -1399.19087305683 -0.000000000633 -1399.19087305683 0.000000000000 -1399.19087305683 0.000000000002 -1399.19087306 19 1.393326477929e+03 -7.289510614751e+03 2.494824764289e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228148 IEndB= 228148 NGot= 402653184 MDV= 402510583 LenX= 402510583 LenY= 402441498 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= 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= 402652488 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= 830000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 2.92D+02 7.10D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 7.92D+01 1.32D+00. 129 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 2.59D-01 6.78D-02. 129 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.19D-04 1.25D-03. 85 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.64D-08 1.13D-05. 4 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 8.23D-13 6.19D-08. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.39D-15 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 608 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.846 -2.577 196.607 -20.035 -7.517 177.667 328.504 -13.167 351.103 -62.432 -32.009 335.788 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7534.700S 2017-10-10T19:30:59.000+02:00 -100.71259 -18.77973 -18.76080 -18.76034 -18.75078 -14.05484 -10.01924 -9.97737 -9.97709 -9.97069 -9.95256 -9.94747 -9.94095 -9.93968 -9.93644 -9.93112 -9.93092 -9.92973 -9.92360 -9.91017 -9.88092 -9.19097 -7.01691 -7.00324 -7.00274 -0.96527 -0.94416 -0.92836 -0.92786 -0.87771 -0.79844 -0.78708 -0.73332 -0.71932 -0.70287 -0.68103 -0.65765 -0.63906 -0.62712 -0.60210 -0.59585 -0.57710 -0.54343 -0.53961 -0.51703 -0.47904 -0.47206 -0.46727 -0.44970 -0.44127 -0.43706 -0.42614 -0.42292 -0.41355 -0.41073 -0.40042 -0.39858 -0.39719 -0.39344 -0.38674 -0.37591 -0.36761 -0.36595 -0.36067 -0.35087 -0.34546 -0.33936 -0.33260 -0.33012 -0.32489 -0.31443 -0.30698 -0.29859 -0.28552 -0.27957 -0.27270 -0.26298 -0.25302 -0.24894 -0.23840 -0.23003 -0.21869 -0.21718 -0.20221 -0.09203 -0.06967 -0.06691 -0.00143 0.02550 0.04080 0.04341 0.06668 0.06922 0.07597 0.08137 0.08718 0.09559 0.10090 0.10580 0.11053 0.12027 0.12359 0.12861 0.13170 0.13240 0.13662 0.14418 0.14508 0.14762 0.15400 0.15926 0.16530 0.16874 0.17213 0.17528 0.18114 0.18230 0.19193 0.19406 0.20084 0.20768 0.21452 0.22085 0.23361 0.24307 0.24429 0.24818 0.25494 0.26356 0.26702 0.27502 0.28216 0.28506 0.28997 0.29449 0.30091 0.31195 0.31699 0.32916 0.33104 0.33723 0.34301 0.34954 0.35353 0.35723 0.36625 0.37350 0.37792 0.38101 0.38942 0.40359 0.40887 0.41537 0.41743 0.43298 0.44063 0.44816 0.45298 0.46095 0.46859 0.48429 0.49633 0.50268 0.51116 0.51608 0.52986 0.55004 0.57393 0.58208 0.59455 0.59601 0.61063 0.62168 0.62640 0.65075 0.65785 0.67576 0.68653 0.69503 0.70842 0.73469 0.75006 0.75204 0.76822 0.76914 0.77572 0.80205 0.81766 0.82397 0.84485 0.85638 0.87378 0.88257 0.89013 0.90359 0.90981 0.92037 0.94237 0.95865 0.96388 0.97143 0.99255 1.00152 1.01673 1.01826 1.03955 1.04087 1.05952 1.07160 1.08735 1.09058 1.09679 1.10268 1.11534 1.12970 1.14539 1.15687 1.17248 1.18284 1.19144 1.20098 1.21458 1.22539 1.24131 1.25811 1.26853 1.29033 1.32813 1.35241 1.36295 1.40439 1.45867 1.58845 1.65546 1.67995 1.69970 1.70604 5.89138 5.91605 5.96735 8.69620 22.29418 22.41928 22.50684 22.53226 22.54468 22.55830 22.57079 22.58876 22.60829 22.63198 22.63712 22.65810 22.68934 22.71120 22.78809 31.56748 41.48772 41.49581 41.53125 41.54927 217.57181 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 O O N 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 -0.049358 -0.268131 -0.437574 -0.441243 -0.241638 -0.255581 -0.057688 -0.057454 0.484407 0.311333 -0.365467 -0.265231 -0.704642 0.220695 -0.402957 -0.332313 -0.474886 -0.258562 -0.705465 -0.716011 -0.521564 0.255205 0.258449 0.226084 0.250407 0.257389 0.245376 0.212490 0.232930 0.276131 0.238310 0.236898 0.233182 0.249172 0.221603 0.209604 0.304521 0.292273 0.338239 0.206512 0.232441 0.222360 0.339756 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 Cl O O O O N C C C C C C C C C C C C C C C -0.049358 -0.268131 -0.099335 -0.101487 -0.241638 -0.255581 0.197517 -0.057454 0.484407 0.311333 0.119066 -0.014824 0.010612 0.220695 -0.170028 -0.056182 0.000322 -0.025380 -0.025086 -0.119217 0.139749 0.00000 -4.12306866e-01 2.28437179e+00 2.10998397e-01 1.96846367e+02 -2.57685508e+00 1.96607244e+02 -2.00352274e+01 -7.51730700e+00 1.77667269e+02 -10.8181 -10.5584 -0.0004 0.0012 0.0016 3.4727 21.1579 36.6062 42.0544 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 20.1021 36.5830 42.0382 50.3429 63.0448 68.0880 89.2189 94.4403 98.8284 113.9394 122.1265 132.1652 151.7399 176.0457 184.3156 192.0038 216.3722 226.6470 245.2432 262.8477 269.1388 277.9132 296.1319 301.6216 321.4954 356.8386 384.0204 405.4677 429.8607 445.2202 458.4135 469.3013 490.1133 530.2783 555.7839 561.4748 595.7429 614.7947 637.2394 687.3303 744.2009 746.5887 769.3400 806.8426 826.7493 851.2421 858.0848 888.8607 902.4708 915.7173 926.2802 948.7073 952.4621 978.9338 985.0747 986.3274 994.3345 1044.0819 1047.9193 1064.3909 1077.1214 1101.7623 1114.6010 1120.4615 1124.5032 1148.5459 1162.7724 1180.2502 1184.2090 1203.6516 1231.8665 1250.4751 1254.3996 1256.7620 1276.5224 1310.6087 1316.0569 1325.1019 1331.0457 1356.8789 1359.6644 1373.0255 1375.8169 1388.9054 1392.4846 1394.8019 1430.3413 1434.5772 1447.0018 1451.9480 1460.5450 1461.4611 1463.9694 1466.2590 1471.4711 1474.0652 1478.2691 1483.9166 1573.2964 1589.6382 1597.5742 2937.8328 2981.2422 2982.1996 2993.3413 2998.7648 3009.7742 3018.8512 3063.0690 3065.2888 3070.6038 3079.3199 3083.9173 3094.6942 3097.1953 3102.8021 3110.1407 3119.2820 3144.6540 3165.1968 3173.6605 3517.5276 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