Gaussian 09 GINC-KIMIK2078 CBGUSER 000295333 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 321.09339999999975 0 1 AuxInfo=1/0/N:8,9,16,14,15,12,13,21,19,20,11,6,22,7,18,17,10,2,1,5,4,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39ClClOO1NCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s4s5;s3s10;s7;s7;s12;s13;s14s15;s3;s1s17;s17;s18;s19;s2s20s21;s6;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s14;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24134.inp" -scrdir="/scratch/" chk=000295333.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 000295333 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 35 35 16 16 14 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 34.9688527 34.9688527 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 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 3 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 18 22 11 17 10 6 7 10 8 9 23 12 13 24 25 26 27 28 29 11 30 31 14 32 15 33 16 34 16 35 36 18 19 20 21 37 22 38 22 39 1.7128 1.7221 1.4433 1.3814 1.2238 1.5124 1.4481 1.3938 1.5309 1.5277 1.1297 1.4058 1.4052 1.0961 1.098 1.0981 1.0979 1.0965 1.0971 1.5332 1.1061 1.1098 1.3961 1.0919 1.3962 1.0949 1.3987 1.0896 1.3988 1.0904 1.0884 1.4133 1.3992 1.3923 1.3971 1.0957 1.3998 1.092 1.3976 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 7 5 5 5 8 8 9 5 5 12 6 6 6 24 24 25 6 6 6 27 27 28 4 4 5 3 3 3 10 10 30 7 7 14 7 7 15 12 12 16 13 13 16 14 14 15 3 3 18 1 1 17 17 17 21 18 18 22 19 19 22 2 2 20 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 7 10 10 8 9 23 9 23 23 12 13 13 24 25 26 25 26 26 27 28 29 28 29 29 5 11 11 10 30 31 30 31 31 14 32 32 15 33 33 16 34 34 16 35 35 15 36 36 18 19 19 17 20 20 21 37 37 22 38 38 22 39 39 20 21 21 118.801 119.0061 117.9577 123.0343 110.1114 110.3789 106.0551 112.2235 108.7197 109.1439 119.5006 120.0231 120.4737 110.852 112.3493 111.0759 107.5245 107.2447 107.5659 111.6363 110.6491 112.6341 107.335 107.0781 107.2377 120.6652 120.0986 119.2233 110.7103 110.9681 101.2583 110.2307 113.6716 109.7185 119.4199 120.085 120.4939 119.3456 120.5536 120.0921 120.3838 119.6761 119.9399 120.4603 119.4869 120.0528 119.9156 120.0506 120.0338 112.5822 126.6241 120.7911 119.4207 120.3044 120.2737 119.0486 121.0935 119.8313 118.1857 120.7639 121.0503 119.5558 120.02 120.4234 118.7191 119.1458 122.1345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 11 11 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 5 9 9 9 23 23 23 5 5 5 8 8 8 23 23 23 5 5 13 13 5 5 12 12 4 4 4 5 5 5 7 7 32 32 7 7 33 33 12 12 34 34 13 13 35 35 3 3 19 19 3 3 18 18 1 1 17 17 17 17 37 37 18 18 38 38 19 19 39 39 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 11 11 11 17 17 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 30 31 18 19 8 9 23 8 9 23 12 13 12 13 4 11 4 11 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 32 14 32 15 33 15 33 3 30 31 3 30 31 16 34 16 34 16 35 16 35 15 36 15 36 14 36 14 36 1 20 1 20 21 37 21 37 22 38 22 38 22 39 22 39 2 21 2 21 2 20 2 20 75.7466 -46.9911 -163.3953 174.8212 -5.7632 86.1781 -38.2727 -156.3683 -93.339 142.2102 24.1146 -59.5945 119.8259 119.8967 -60.6829 0.7953 179.4889 -178.7009 -0.0073 179.5865 -60.0828 60.4581 -57.0324 63.2982 -176.1609 63.7978 -175.8715 -55.3306 -52.5049 -171.9791 68.0051 -175.7358 64.79 -55.2257 63.679 -55.7952 -175.811 179.4622 -0.1351 0.0445 -179.5528 -179.7414 1.3346 -0.3267 -179.2507 -102.7941 20.3713 144.0252 78.5048 -158.3299 -34.676 0.1745 -179.9923 179.7701 -0.3966 0.3934 -179.6664 179.3224 -0.7374 -0.1092 179.8638 -179.942 0.031 -0.1783 179.8486 179.8817 -0.0913 0.9123 -179.4841 -178.5417 1.0618 179.5625 -2.3157 -1.0655 177.0562 179.3457 -0.6283 -0.2543 179.7716 0.282 179.9713 -177.8639 1.8254 179.7626 -0.5366 -0.2634 179.4374 -179.7733 0.5271 0.5387 -179.1609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 234 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 39 39 39 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= 75977 LenC2= 13015 LenP2D= 40614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.18D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00119 0.00249 0.00354 0.00512 0.01002 0.01480 0.01647 0.01836 0.01950 0.02026 0.02051 0.02081 0.02092 0.02101 0.02105 0.02109 0.02117 0.02118 0.02119 0.02128 0.02134 0.02143 0.02150 0.02188 0.02219 0.03178 0.03753 0.04038 0.04876 0.05333 0.05475 0.05598 0.05687 0.05978 0.06994 0.07184 0.11613 0.12869 0.13983 0.14194 0.14883 0.15171 0.15397 0.15659 0.15939 0.15945 0.15983 0.15999 0.16003 0.16022 0.16103 0.16140 0.17227 0.17459 0.18986 0.20571 0.21742 0.21900 0.22462 0.22650 0.23043 0.24028 0.24686 0.24945 0.24995 0.25280 0.26089 0.26743 0.27458 0.28903 0.29264 0.29917 0.30528 0.31554 0.32655 0.33034 0.33588 0.33694 0.33902 0.34024 0.34100 0.34128 0.34198 0.34276 0.34401 0.34511 0.34584 0.34761 0.34857 0.34869 0.34987 0.35964 0.38658 0.40263 0.40680 0.41325 0.41594 0.42364 0.42773 0.44870 0.44966 0.45490 0.45564 0.45659 0.45870 0.46418 0.48336 0.52366 0.60366 0.84975 RFO step: Lambda=-2.92340179D-09. 1 2 0.00047751 0.00000012 0.00000007 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 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 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 3.43280 3.44564 2.79370 2.64559 2.41023 2.84777 2.74686 2.62615 2.91844 2.91650 2.08750 2.67965 2.67537 2.08840 2.08759 2.08677 2.08667 2.08775 2.08775 2.91215 2.08679 2.07946 2.66971 2.06916 2.66873 2.06660 2.67309 2.07027 2.67213 2.06925 2.07016 2.68359 2.67874 2.65584 2.66975 2.06928 2.66345 2.06491 2.65651 2.06598 2.07600 2.07955 2.06471 2.13859 1.95433 1.93573 1.80912 1.95545 1.89423 1.90845 2.08925 2.10120 2.09272 1.90688 1.94930 1.93776 1.88067 1.88519 1.90209 1.93970 1.90841 1.94915 1.88615 1.89417 1.88439 2.14629 2.09066 2.04623 1.96550 1.92823 1.80764 1.88348 1.95493 1.92408 2.09358 2.08605 2.10346 2.09286 2.08479 2.10520 2.09693 2.08947 2.09676 2.09920 2.08567 2.09828 2.09105 2.09559 2.09651 2.02691 2.18482 2.07144 2.08571 2.07372 2.12376 2.10026 2.09627 2.08560 2.06342 2.10238 2.11739 2.08326 2.09470 2.10515 2.07161 2.08760 2.12394 1.39580 -0.71169 -2.77186 2.98050 -0.16696 1.20855 -0.99000 -3.03627 -1.96024 2.12440 0.07813 -1.43329 1.70209 1.73670 -1.41110 0.06854 -3.06940 -3.10122 0.04403 3.02838 -1.17590 0.95099 -1.06707 1.01184 3.13873 1.04197 3.12088 -1.03542 -0.97689 -3.05765 1.14109 3.10837 1.02761 -1.05683 1.00757 -1.07318 3.12556 3.13078 -0.02510 -0.00463 3.12267 -3.13516 0.03397 0.00021 -3.11385 -1.78079 0.35215 2.47317 1.35727 -2.79298 -0.67196 0.00324 3.13673 -3.12391 0.00958 0.00563 -3.12728 3.11935 -0.01355 0.00256 3.13546 -3.13089 0.00200 -0.00701 -3.13990 3.12583 -0.00706 0.01547 -3.12451 -3.12066 0.02255 3.12252 -0.06849 -0.02508 3.06710 3.13876 -0.00622 -0.00444 3.13376 0.00985 3.13817 -3.08263 0.04569 3.13835 -0.01159 0.00017 3.13342 -3.14109 0.00892 0.01385 -3.11932 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00001 -0.00001 0.00002 -0.00001 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-0.00003 -0.00003 0.00001 0.00001 0.00006 0.00006 -0.00001 -0.00008 -0.00006 -0.00013 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00009 0.00008 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00003 0.00002 0.00003 3.43280 3.44564 2.79371 2.64561 2.41022 2.84775 2.74687 2.62614 2.91843 2.91649 2.08753 2.67966 2.67538 2.08840 2.08760 2.08678 2.08667 2.08774 2.08774 2.91213 2.08679 2.07946 2.66971 2.06916 2.66873 2.06660 2.67309 2.07027 2.67212 2.06924 2.07016 2.68359 2.67873 2.65584 2.66976 2.06928 2.66345 2.06491 2.65651 2.06598 2.07601 2.07950 2.06478 2.13857 1.95434 1.93574 1.80912 1.95540 1.89426 1.90846 2.08928 2.10118 2.09271 1.90686 1.94932 1.93779 1.88065 1.88520 1.90204 1.93967 1.90840 1.94916 1.88618 1.89418 1.88439 2.14631 2.09067 2.04620 1.96547 1.92823 1.80768 1.88349 1.95493 1.92407 2.09358 2.08606 2.10345 2.09287 2.08478 2.10520 2.09694 2.08946 2.09676 2.09920 2.08567 2.09828 2.09105 2.09559 2.09651 2.02691 2.18482 2.07144 2.08571 2.07371 2.12376 2.10026 2.09625 2.08563 2.06341 2.10239 2.11739 2.08326 2.09470 2.10515 2.07160 2.08760 2.12395 1.39606 -0.71142 -2.77160 2.98029 -0.16722 1.20796 -0.99054 -3.03682 -1.96100 2.12369 0.07741 -1.43329 1.70214 1.73688 -1.41088 0.06844 -3.06951 -3.10151 0.04373 3.02829 -1.17599 0.95087 -1.06718 1.01172 3.13858 1.04186 3.12076 -1.03556 -0.97706 -3.05781 1.14093 3.10823 1.02747 -1.05697 1.00742 -1.07334 3.12541 3.13080 -0.02509 -0.00465 3.12264 -3.13519 0.03394 0.00022 -3.11383 -1.78051 0.35241 2.47342 1.35756 -2.79270 -0.67170 0.00326 3.13675 -3.12389 0.00960 0.00562 -3.12726 3.11935 -0.01353 0.00256 3.13546 -3.13090 0.00200 -0.00702 -3.13991 3.12581 -0.00709 0.01548 -3.12450 -3.12060 0.02260 3.12251 -0.06856 -0.02513 3.06697 3.13874 -0.00624 -0.00445 3.13375 0.00986 3.13818 -3.08254 0.04577 3.13833 -0.01162 0.00016 3.13340 -3.14107 0.00895 0.01388 -3.11929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001978 0.000477 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.342047e-09 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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 18 22 11 17 10 6 7 10 8 9 23 12 13 24 25 26 27 28 29 11 30 31 14 32 15 33 16 34 16 35 36 18 19 20 21 37 22 38 22 39 1.8166 1.8234 1.4784 1.4 1.2754 1.507 1.4536 1.3897 1.5444 1.5433 1.1047 1.418 1.4157 1.1051 1.1047 1.1043 1.1042 1.1048 1.1048 1.541 1.1043 1.1004 1.4127 1.095 1.4122 1.0936 1.4145 1.0955 1.414 1.095 1.0955 1.4201 1.4175 1.4054 1.4128 1.095 1.4094 1.0927 1.4058 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 6 6 7 5 5 5 8 8 9 5 5 12 6 6 6 24 24 25 6 6 6 27 27 28 4 4 5 3 3 3 10 10 30 7 7 14 7 7 15 12 12 16 13 13 16 14 14 15 3 3 18 1 1 17 17 17 21 18 18 22 19 19 22 2 2 20 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 17 7 10 10 8 9 23 9 23 23 12 13 13 24 25 26 25 26 26 27 28 29 28 29 29 5 11 11 10 30 31 30 31 31 14 32 32 15 33 33 16 34 34 16 35 35 15 36 36 18 19 19 17 20 20 21 37 37 22 38 38 22 39 39 20 21 21 118.9458 119.1497 118.299 122.532 111.975 110.9094 103.6548 112.0391 108.5314 109.346 119.7052 120.3899 119.904 109.2559 111.6866 111.0257 107.7542 108.0132 108.9816 111.1366 109.3439 111.6781 108.0685 108.5279 107.9673 122.9733 119.7861 117.2403 112.6148 110.4796 103.5702 107.9155 112.0095 110.2417 119.9533 119.5221 120.5194 119.912 119.4495 120.6194 120.1451 119.7177 120.1356 120.2756 119.5002 120.2223 119.8085 120.0684 120.1211 116.1335 125.1811 118.6846 119.5023 118.8153 121.6823 120.3361 120.1075 119.4964 118.225 120.4574 121.3173 119.362 120.0175 120.616 118.6946 119.6108 121.693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 11 11 7 7 7 10 10 10 6 6 10 10 6 6 7 7 5 5 5 9 9 9 23 23 23 5 5 5 8 8 8 23 23 23 5 5 13 13 5 5 12 12 4 4 4 5 5 5 7 7 32 32 7 7 33 33 12 12 34 34 13 13 35 35 3 3 19 19 3 3 18 18 1 1 17 17 17 17 37 37 18 18 38 38 19 19 39 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 11 11 11 17 17 6 6 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 30 31 18 19 8 9 23 8 9 23 12 13 12 13 4 11 4 11 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 32 14 32 15 33 15 33 3 30 31 3 30 31 16 34 16 34 16 35 16 35 15 36 15 36 14 36 14 36 1 20 1 20 21 37 21 37 22 38 22 38 22 39 22 39 2 21 2 21 2 20 2 79.9736 -40.7766 -158.816 170.7703 -9.5658 69.2446 -56.723 -173.9653 -112.3134 121.719 4.4767 -82.1213 97.5228 99.5058 -80.85 3.9269 -175.8634 -177.687 2.5226 173.5133 -67.374 54.4876 -61.1386 57.9742 179.8357 59.7005 178.8132 -59.3252 -55.9719 -175.1902 65.3799 178.0963 58.878 -60.552 57.7297 -61.4885 179.0815 179.3808 -1.4384 -0.2652 178.9157 -179.6317 1.9462 0.0118 -178.4103 -102.0318 20.1766 141.7019 77.7656 -160.026 -38.5007 0.1858 179.7215 -178.9868 0.5489 0.3223 -179.1799 178.7257 -0.7765 0.1468 179.6486 -179.387 0.1148 -0.4017 -179.9033 179.0969 -0.4047 0.8861 -179.0214 -178.8007 1.2918 178.9072 -3.9239 -1.4368 175.732 179.8376 -0.3566 -0.2543 179.5515 0.5642 179.8041 -176.6219 2.6179 179.814 -0.6641 0.01 179.5319 -179.9711 0.5113 0.7937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.09339999999975 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0.52412 0.89009 0.84224 0.88960 0.05326 0.12064 0.17338 1.17439 0.81414 0.75550 0.53028 0.88632 0.85567 0.87942 0.04744 0.18759 0.11412 1.17436 0.81397 0.77531 0.22277 0.79085 0.84729 0.92981 0.03200 0.05933 -0.17162 1.17429 0.81391 0.74286 0.67988 0.91482 0.84674 0.86119 0.14316 0.13140 0.05162 1.17429 0.81409 0.75132 0.51358 0.89219 0.83888 0.92137 0.09089 0.11490 0.18749 1.17433 0.81404 0.74993 0.49794 0.87556 0.84136 0.92135 0.08491 0.08651 0.14963 1.17434 0.81406 0.75050 0.52765 0.87410 0.86214 0.89498 0.08284 0.20184 0.05218 1.17434 0.81402 0.75147 0.61265 0.81426 0.85575 0.93824 0.03560 0.11642 0.04431 0.50109 0.24600 0.51264 0.26743 0.51777 0.27610 0.51225 0.23897 0.51219 0.25060 0.51293 0.26071 0.51317 0.24918 0.50964 0.23773 0.50820 0.22973 0.51793 0.25097 0.50813 0.20730 0.51856 0.24804 0.51743 0.24194 0.51873 0.24622 0.50419 0.19102 0.50912 0.21543 0.51230 0.23122 -3.9792 -1.2641 0.2672 4.1837 -138.3813 -141.2983 -141.5584 0.2437 0.5914 -0.2117 2.0314 -0.8857 -1.1457 0.2437 0.5914 -0.2117 -180.4112 43.5645 99.9822 -59.7098 -10.5683 58.2919 -17.2376 -3.7512 34.9383 -4.7509 -8701.5752 -2078.5561 -1844.1601 -764.1054 466.1171 -756.3064 -339.1863 499.2303 -379.9737 -1704.8002 -1683.8864 -619.2840 -48.1427 240.9765 -224.2888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.09339999999975 AuxInfo=1/0/N:8,9,16,14,15,12,13,21,19,20,11,6,22,7,18,17,10,2,1,5,4,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39ClClOO1NCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s4s5;s3s10;s7;s7;s12;s13;s14s15;s3;s1s17;s17;s18;s19;s2s20s21;s6;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s14;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.556477 0.000000 2.949270 6.037219 0.000000 6.100498 7.094835 3.352932 0.000000 5.661811 8.312909 3.195752 2.342507 0.000000 6.825577 8.973402 4.532227 2.811221 1.506976 0.000000 5.330568 8.942586 3.291374 3.671305 1.453574 2.553000 0.000000 8.122019 10.434126 5.717753 3.799586 2.529397 1.544374 3.189738 0.000000 6.754554 9.060416 5.033940 3.965636 2.512568 1.543346 3.054728 2.560425 0.000000 5.325260 7.353801 2.512464 1.275437 1.389700 2.487547 2.493346 3.522347 3.579194 0.000000 4.405753 6.946155 1.478365 2.440148 2.503315 3.893272 2.880960 4.835969 4.815722 1.541041 0.000000 6.363603 10.203572 4.331582 4.555171 2.483229 3.340440 1.418012 3.326576 4.003342 3.434711 3.671453 0.000000 4.358304 8.527043 3.108752 4.484005 2.489842 3.475130 1.415746 4.357147 3.412222 3.304336 3.351093 2.452919 0.000000 6.568057 10.996164 5.050293 5.882052 3.777513 4.615075 2.450936 4.551595 4.995936 4.695197 4.645031 1.412749 2.829215 0.000000 4.652813 9.461858 4.048684 5.825186 3.780624 4.713693 2.448016 5.350488 4.538900 4.598452 4.392705 2.826935 1.412232 2.447246 0.000000 5.808901 10.662256 4.934792 6.421110 4.284657 5.182107 2.831133 5.433148 5.221798 5.172281 4.951553 2.450292 2.451005 1.414540 1.414029 0.000000 2.803097 4.641370 1.399984 3.632732 4.122659 5.234048 4.495498 6.568877 5.619906 3.236048 2.479697 5.645429 4.226910 6.415322 5.209908 6.231503 0.000000 1.816561 4.093007 2.393327 4.993030 5.236606 6.307977 5.383281 7.700444 6.425291 4.545163 3.750738 6.556031 4.765615 7.119032 5.514821 6.665905 1.420097 0.000000 4.116777 4.114516 2.501229 3.198823 4.470703 5.352435 5.222342 6.675132 5.887603 3.331241 2.942414 6.364369 5.228120 7.331467 6.369027 7.336714 1.417527 2.441006 0.000000 2.781387 2.789081 3.703494 5.814833 6.386869 7.313761 6.680733 8.765382 7.359670 5.609583 4.939247 7.900483 6.069352 8.506431 6.840236 8.036752 2.467448 1.405411 2.839158 0.000000 4.629519 2.798891 3.770425 4.357676 5.771872 6.503097 6.552482 7.875860 6.893630 4.672000 4.350410 7.743566 6.442679 8.689171 7.552474 8.607801 2.455253 2.813001 1.412772 2.458567 0.000000 4.088597 1.823355 4.214562 5.529140 6.592638 7.379734 7.164767 8.823528 7.553372 5.637640 5.154188 8.401000 6.783370 9.188999 7.738196 8.896159 2.818035 2.415640 2.433044 1.409439 1.405765 0.000000 7.058476 8.475357 4.655628 2.221781 2.068142 1.104655 3.406408 2.165588 2.175253 2.432862 3.966259 4.255243 4.279368 5.590126 5.608481 6.160807 5.110789 6.260448 4.937139 7.118341 5.979546 6.976947 0.000000 8.972993 10.946100 6.631092 4.427036 3.471788 2.175349 4.208211 1.105136 2.807864 4.381270 5.792882 4.383887 5.264975 5.538113 6.258748 6.377255 7.362503 8.476397 7.349947 9.453542 8.453543 9.424935 2.487996 0.000000 8.204008 11.056607 5.982961 4.612487 2.869799 2.205984 2.997817 1.104707 2.819995 4.074033 5.185406 2.814421 4.097890 3.823725 4.846325 4.734778 6.982622 8.024451 7.287327 9.179261 8.540909 9.390651 3.099601 1.785010 0.000000 8.400394 10.561615 5.765955 3.592334 2.759419 2.197330 3.503494 1.104271 3.522349 3.425967 4.654675 3.425314 4.834882 4.717285 5.819897 5.774663 6.640735 7.882430 6.647960 8.956007 7.885630 8.936246 2.511894 1.787597 1.798158 0.000000 6.013300 8.115070 4.572206 3.886192 2.750805 2.197781 3.321329 3.523165 1.104216 3.536771 4.637606 4.521665 3.329709 5.462112 4.528670 5.467148 4.951191 5.620500 5.232242 6.456033 6.119341 6.665065 2.514991 3.807913 3.845587 4.370708 0.000000 7.749970 9.656703 6.055012 4.591757 3.461403 2.175324 4.096880 2.790602 1.104787 4.439650 5.785958 4.908224 4.495735 5.893422 5.557629 6.176691 6.536722 7.339028 6.657353 8.170911 7.562149 8.257940 2.512455 2.583756 3.138833 3.804343 1.787897 0.000000 6.767347 9.698376 5.275788 4.737357 2.833376 2.205029 2.821708 2.839704 1.104789 4.101329 5.135206 3.592252 3.001624 4.339399 3.868410 4.458024 6.033984 6.732189 6.520067 7.768019 7.586088 8.137603 3.106524 3.197629 2.651308 3.851062 1.793084 1.787214 0.000000 4.913273 6.706733 2.132455 2.543174 3.377201 4.630858 3.922136 5.494576 5.680775 2.154347 1.104284 4.576093 4.454347 5.562969 5.459304 5.951302 2.667365 3.992388 2.725935 5.000385 4.049803 4.996336 4.495091 6.399284 5.959948 5.143190 5.491870 6.575610 6.108331 0.000000 4.652670 7.870485 2.039572 3.275869 2.701871 4.183998 2.580236 4.878667 5.117704 2.203791 1.100400 3.011296 3.119840 3.815567 3.897019 4.200713 3.304071 4.390885 3.973811 5.683255 5.364402 6.063083 4.491516 5.928175 5.018920 4.651071 5.094260 6.132733 5.227745 1.808637 0.000000 7.205919 10.665244 4.881424 4.451667 2.695858 3.340759 2.177120 2.930302 4.309730 3.517138 3.922145 1.094953 3.441768 2.183095 3.921755 3.445469 6.149137 7.207400 6.675832 8.516477 8.071018 8.874359 4.146739 3.979402 2.498754 2.730646 4.971234 5.079511 4.056243 4.650316 3.297266 0.000000 3.719641 7.624024 2.772499 4.319491 2.705870 3.578151 2.173183 4.756262 3.294689 3.285339 3.370197 3.440301 1.093600 3.922590 2.182568 3.445108 3.603713 4.003962 4.605734 5.216904 5.695295 5.936289 4.192246 5.560370 4.687127 5.297957 2.861349 4.357866 3.098850 4.429653 3.464336 4.339034 0.000000 7.533670 11.992069 5.991406 6.668360 4.655987 5.400637 3.442197 5.068407 5.867903 5.533301 5.462072 2.174987 3.924737 1.095541 3.441413 2.181093 7.377324 8.109561 8.259526 9.505876 9.638358 10.176098 6.367613 6.010196 4.253264 5.109252 6.434875 6.684354 5.192233 6.283498 4.547611 2.511918 5.018052 0.000000 4.304185 9.378476 4.434302 6.576543 4.658979 5.549573 3.437285 6.304773 5.166673 5.384382 5.073835 3.921860 2.171725 3.441548 1.094998 2.181112 5.429167 5.449787 6.688374 6.698103 7.747810 7.736191 6.395386 7.158176 5.818631 6.837196 4.983544 6.153068 4.483607 6.115839 4.665053 5.016602 2.508505 4.349453 0.000000 6.330524 11.444900 5.818995 7.500705 5.380137 6.247896 3.926608 6.428368 6.207062 6.244206 5.922266 3.442681 3.443305 2.180323 2.180428 1.095481 7.092968 7.394819 8.268879 8.750760 9.508840 9.703852 7.243113 7.340369 5.651339 6.768650 6.442238 7.123735 5.367129 6.887913 5.116436 4.351402 4.351142 2.513429 2.514958 0.000000 4.984620 4.970669 2.781332 2.309921 4.012693 4.800695 4.976156 6.007679 5.565773 2.734027 2.641620 6.025951 5.274745 7.132655 6.508703 7.344976 2.183048 3.437641 1.095015 3.932948 2.172183 3.422974 4.266555 6.652665 6.714103 5.864455 5.068706 6.275653 6.282947 2.263920 3.725090 6.169610 4.795687 8.002433 6.990128 8.337719 0.000000 2.908370 2.929559 4.567028 6.867561 7.283386 8.203331 7.453171 9.668844 8.118001 6.600962 5.892764 8.664830 6.687880 9.150839 7.307917 8.540744 3.455704 2.173950 3.931848 1.092702 3.451317 2.186671 8.065048 10.353935 10.023488 9.915234 7.171080 8.923572 8.451333 6.004262 6.551031 9.355420 5.810871 10.153499 7.009526 9.161668 5.025502 0.000000 5.722648 2.935131 4.669693 4.577119 6.313075 6.890308 7.253694 8.204541 7.356496 5.153312 5.012299 8.416846 7.283842 9.457044 8.463799 9.481153 3.445038 3.906188 2.176356 3.447593 1.093271 2.176425 6.215550 8.689665 8.971925 8.152119 6.624776 7.913530 8.152985 4.573039 6.065708 8.635007 6.560151 10.380204 8.720709 10.420283 2.499232 4.353839 0.000000 0.4006054 0.1283747 0.1073990 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= 254 255 255 255 255 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 75977 LenC2= 12937 LenP2D= 40217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.85D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 253 254 254 254 255 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1781.56818246060 -1781.53987567904 0.028306781559 -1781.80086198813 -0.260986309089 -1781.12235897403 0.678503014097 -1781.93641368396 -0.814054709922 -1781.99115267461 -0.054738990656 -1781.99642840469 -0.005275730075 -1781.99661584741 -0.000187442723 -1781.99667475471 -0.000058907302 -1781.99668026157 -0.000005506857 -1781.99654334726 0.000136914311 -1781.99654897638 -0.000005629119 -1781.99654564942 0.000003326955 -1781.99654965527 -0.000004005846 -1781.99654981161 -0.000000156347 -1781.99654981484 -0.000000003230 -1781.99654981513 -0.000000000286 -1781.99654981512 0.000000000006 -1781.99654981507 0.000000000051 -1781.99654982 19 1.776285388881e+03 -8.287536087601e+03 2.682640841959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 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. -1.56552242e+00 -4.97325616e-01 1.05135523e-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 17 17 8 8 7 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 -0.015194537 -0.030790323 -0.034486466 0.039734823 0.025547589 -0.009355369 0.003979451 -0.005002278 -0.002639607 0.025474902 0.051353562 0.045463656 -0.000050212 -0.003508258 -0.005432392 0.010631558 0.004696818 0.001099105 0.006920647 0.009254604 0.009431530 -0.001322937 0.001290681 0.009139870 -0.000862171 0.001964373 -0.006450612 -0.026716806 -0.038601377 -0.028002094 -0.012251968 -0.015271307 0.001091044 -0.004008949 0.001877215 0.005616834 0.006928686 0.007010981 -0.003354031 -0.010283640 -0.004507123 0.001881445 0.005100743 -0.004480501 -0.008907916 -0.003303282 -0.007873595 -0.007011574 0.000750256 -0.004119489 -0.008685305 0.014470270 0.024765517 0.024250545 -0.004985091 0.000109191 0.010486638 0.002650615 -0.000337183 -0.004300032 0.003594005 0.004579853 0.004523900 -0.021374069 -0.012887322 0.006450908 -0.007652142 -0.012817347 -0.003311456 -0.002774288 0.005733487 -0.000165251 -0.002541067 0.001682155 -0.001065435 0.003043987 -0.000839646 0.003237940 0.004018074 0.000425942 -0.002538114 -0.001723676 0.004885890 0.002869468 -0.003351822 -0.003595352 -0.000207088 -0.002090161 0.003202625 0.000822834 -0.001423835 0.005858640 0.006453298 0.001087347 -0.003834585 -0.000655916 -0.004065789 -0.000179027 0.000448138 -0.003704093 -0.001886858 0.000962340 0.001945793 -0.000750967 -0.002646425 -0.001829317 -0.003545843 -0.002854448 -0.000069517 -0.000194076 -0.001871358 0.000486764 -0.000074059 -0.000666382 0.000761451 0.000857392 0.000377776 0.051353562 0.012225561 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1782.01972224430 -1782.01973372219 -0.000011477888 -1782.01973367505 0.000000047142 -1782.01973373869 -0.000000063636 -1782.01973375419 -0.000000015506 -1782.01973375560 -0.000000001410 -1782.01973375580 -0.000000000193 -1782.01973375584 -0.000000000042 -1782.01973376 8 1.775127828851e+03 -8.204847383876e+03 2.642011732742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707869 -100.703683 -18.811102 -18.746638 -14.048053 -10.011597 -9.986129 -9.974932 -9.973289 -9.970412 -9.961479 -9.947899 -9.932189 -9.926056 -9.925403 -9.924404 -9.923248 -9.921675 -9.921210 -9.921055 -9.895524 -9.893814 -9.186682 -9.182675 -7.012743 -7.008528 -6.998750 -6.998049 -6.994600 -6.994381 -0.988770 -0.956125 -0.873178 -0.823478 -0.790034 -0.787148 -0.753518 -0.725811 -0.698802 -0.692858 -0.687630 -0.683464 -0.648244 -0.629050 -0.582215 -0.575120 -0.564961 -0.559878 -0.541627 -0.513641 -0.503039 -0.466989 -0.461353 -0.451292 -0.441688 -0.437444 -0.427772 -0.417160 -0.407618 -0.402849 -0.400420 -0.394767 -0.391104 -0.384124 -0.375036 -0.366608 -0.354292 -0.349967 -0.347483 -0.345354 -0.340781 -0.339002 -0.332024 -0.320706 -0.319774 -0.312987 -0.302363 -0.299381 -0.298450 -0.272460 -0.268345 -0.267087 -0.247420 -0.242846 -0.234256 -0.222393 -0.218214 -0.198075 -0.063929 -0.056947 -0.055897 -0.050764 -0.042590 -0.034795 0.002823 0.066805 0.069587 0.074815 0.084188 0.087244 0.094591 0.099647 0.110031 0.116872 0.118004 0.124552 0.128062 0.130268 0.134588 0.135831 0.137612 0.144734 0.149847 0.153966 0.158717 0.173987 0.176825 0.181791 0.183751 0.187693 0.194872 0.202579 0.207953 0.217414 0.222117 0.231638 0.246779 0.257040 0.261961 0.262917 0.268686 0.274137 0.277423 0.280397 0.288913 0.297184 0.299508 0.305600 0.315463 0.324000 0.328561 0.334707 0.341066 0.343795 0.347257 0.350596 0.354781 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6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 0.74384 1.22402 0.97470 1.01011 1.09093 0.92404 1.80087 1.79469 1.79181 0.22747 0.22823 0.22823 0.89914 0.81761 0.78367 0.92243 0.81966 0.74917 0.74383 1.22402 0.97457 1.01043 1.08799 0.92852 1.78712 1.79770 1.80271 0.22866 0.22802 0.22739 0.72307 0.85558 0.92200 0.67229 0.87941 0.96369 1.13234 0.85932 0.94474 0.91605 1.08265 1.23820 1.10468 0.27506 0.40872 0.29151 1.13252 0.85920 0.97004 0.86878 1.22321 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-0.283360 -0.233681 -0.063326 0.355852 -0.686214 -0.680087 0.173186 -0.453308 -0.343840 -0.288217 -0.225254 -0.229033 -0.234481 0.493550 -0.297895 -0.305763 -0.203726 -0.233784 -0.106067 0.262218 0.222674 0.227351 0.226725 0.226637 0.221044 0.225775 0.249491 0.263720 0.255867 0.254608 0.232531 0.237562 0.233986 0.307490 0.280097 0.258538 0.00000 -1.92292470e+00 -6.24628755e-01 9.17455024e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8876 -1.5876 0.2332 5.1443 -141.9914 -140.1721 -141.7094 2.1477 1.6181 -2.1903 -0.7005 1.1189 -0.4184 2.1477 1.6181 -2.1903 -191.8542 39.4274 91.9947 -78.2290 -16.8243 61.7563 -30.7874 -4.0920 39.2099 -1.9694 -9399.9910 -2123.4852 -1887.5882 -831.4713 516.1927 -732.7140 -328.3645 576.3348 -363.2218 -1752.4628 -1739.3402 -649.3082 -49.2806 249.6343 -216.4985 0 -1782.0197338 6.063E-9 3.487E-6 -0.5207948,0.8318697,-0.3110748,1.5967347,1.2030169,-1.6284566 C01 [X(C17H17Cl2N1O2)] -1.9229247 -0.6246288 0.0917455 @ 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-0.000000458 0.000003956 0.000001082 -0.000002728 0.000005624 0.000002838 0.000005428 0.000003442 0.000000033 -0.000003671 -0.000002122 -0.000001796 -0.000001731 -0.000000059 0.000000961 -0.000001912 -0.000001776 -0.000000404 0.000001892 -0.000000392 -0.000000834 0.000000895 -0.000002936 -0.000000812 0.000003161 -0.000000759 -0.000001430 0.000003532 -0.000002479 -0.000002113 -0.000000105 -0.000001396 -0.000000472 0.000001934 -0.000001302 0.000000271 -0.000003043 0.000000631 321.09339999999975 AuxInfo=1/0/N:8,9,16,14,15,12,13,21,19,20,11,6,22,7,18,17,10,2,1,5,4,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39ClClOO1NCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s4s5;s3s10;s7;s7;s12;s13;s14s15;s3;s1s17;s17;s18;s19;s2s20s21;s6;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s14;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000295333 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H17Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.09339999999975 0 1 AuxInfo=1/0/N:8,9,16,14,15,12,13,21,19,20,11,6,22,7,18,17,10,2,1,5,4,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39ClClOO1NCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s4s5;s3s10;s7;s7;s12;s13;s14s15;s3;s1s17;s17;s18;s19;s2s20s21;s6;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s14;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26333.inp" -scrdir="/scratch/" chk=000295333-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 000295333 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 35 35 16 16 14 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 34.9688527 34.9688527 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 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 3 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000181 0.000044 0.093333 0.027458 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.217642e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2005.6880247862 270 620 270 88 88 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 39 39 39 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 0 321.09339999999975 AuxInfo=1/0/N:8,9,16,14,15,12,13,21,19,20,11,6,22,7,18,17,10,2,1,5,4,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39ClClOO1NCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s4s5;s3s10;s7;s7;s12;s13;s14s15;s3;s1s17;s17;s18;s19;s2s20s21;s6;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s14;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.556477 0.000000 2.949270 6.037218 0.000000 6.100498 7.094835 3.352932 0.000000 5.661812 8.312909 3.195753 2.342506 0.000000 6.825577 8.973402 4.532227 2.811221 1.506975 0.000000 5.330568 8.942585 3.291373 3.671304 1.453574 2.553000 0.000000 8.122020 10.434127 5.717754 3.799586 2.529397 1.544375 3.189738 0.000000 6.754555 9.060415 5.033940 3.965636 2.512568 1.543346 3.054728 2.560426 0.000000 5.325260 7.353800 2.512465 1.275436 1.389701 2.487547 2.493346 3.522348 3.579195 0.000000 4.405753 6.946155 1.478365 2.440148 2.503315 3.893272 2.880960 4.835969 4.815722 1.541041 0.000000 6.363603 10.203572 4.331582 4.555170 2.483229 3.340440 1.418013 3.326577 4.003343 3.434712 3.671453 0.000000 4.358304 8.527043 3.108752 4.484005 2.489842 3.475130 1.415746 4.357148 3.412222 3.304336 3.351093 2.452919 0.000000 6.568057 10.996164 5.050293 5.882052 3.777514 4.615075 2.450937 4.551596 4.995937 4.695198 4.645031 1.412749 2.829215 0.000000 4.652812 9.461857 4.048683 5.825185 3.780624 4.713693 2.448016 5.350488 4.538900 4.598452 4.392705 2.826935 1.412232 2.447246 0.000000 5.808901 10.662255 4.934792 6.421109 4.284658 5.182107 2.831133 5.433149 5.221799 5.172282 4.951553 2.450292 2.451005 1.414541 1.414028 0.000000 2.803097 4.641369 1.399984 3.632733 4.122660 5.234049 4.495498 6.568878 5.619906 3.236049 2.479698 5.645430 4.226911 6.415323 5.209908 6.231504 0.000000 1.816561 4.093007 2.393327 4.993030 5.236607 6.307977 5.383280 7.700445 6.425291 4.545164 3.750738 6.556032 4.765616 7.119033 5.514820 6.665905 1.420096 0.000000 4.116777 4.114515 2.501229 3.198824 4.470704 5.352435 5.222342 6.675133 5.887603 3.331242 2.942414 6.364370 5.228121 7.331468 6.369027 7.336714 1.417528 2.441006 0.000000 2.781388 2.789081 3.703495 5.814834 6.386869 7.313761 6.680733 8.765383 7.359670 5.609584 4.939248 7.900484 6.069353 8.506432 6.840236 8.036753 2.467448 1.405412 2.839159 0.000000 4.629519 2.798891 3.770425 4.357676 5.771872 6.503097 6.552481 7.875861 6.893630 4.672000 4.350410 7.743566 6.442679 8.689171 7.552473 8.607801 2.455252 2.813001 1.412772 2.458568 0.000000 4.088597 1.823355 4.214562 5.529140 6.592639 7.379735 7.164767 8.823529 7.553373 5.637640 5.154188 8.401001 6.783371 9.188999 7.738196 8.896159 2.818034 2.415640 2.433044 1.409438 1.405765 0.000000 7.058476 8.475356 4.655627 2.221780 2.068141 1.104655 3.406407 2.165589 2.175253 2.432862 3.966258 4.255243 4.279368 5.590126 5.608480 6.160807 5.110789 6.260448 4.937138 7.118341 5.979545 6.976947 0.000000 8.972993 10.946100 6.631092 4.427036 3.471787 2.175349 4.208211 1.105136 2.807864 4.381270 5.792882 4.383887 5.264975 5.538113 6.258748 6.377255 7.362504 8.476397 7.349947 9.453542 8.453543 9.424936 2.487996 0.000000 8.204008 11.056607 5.982961 4.612487 2.869799 2.205984 2.997817 1.104707 2.819996 4.074034 5.185406 2.814421 4.097891 3.823725 4.846325 4.734779 6.982622 8.024452 7.287327 9.179262 8.540909 9.390651 3.099602 1.785010 0.000000 8.400394 10.561614 5.765955 3.592333 2.759418 2.197330 3.503494 1.104271 3.522349 3.425967 4.654675 3.425314 4.834882 4.717285 5.819896 5.774663 6.640735 7.882430 6.647961 8.956008 7.885630 8.936246 2.511894 1.787598 1.798158 0.000000 6.013301 8.115070 4.572206 3.886191 2.750805 2.197780 3.321330 3.523165 1.104215 3.536771 4.637606 4.521666 3.329710 5.462113 4.528671 5.467148 4.951191 5.620500 5.232242 6.456034 6.119341 6.665066 2.514990 3.807912 3.845587 4.370708 0.000000 7.749970 9.656703 6.055012 4.591758 3.461403 2.175324 4.096881 2.790603 1.104787 4.439651 5.785959 4.908225 4.495735 5.893422 5.557629 6.176691 6.536723 7.339028 6.657354 8.170912 7.562149 8.257941 2.512456 2.583756 3.138834 3.804343 1.787896 0.000000 6.767347 9.698376 5.275788 4.737357 2.833376 2.205029 2.821709 2.839705 1.104790 4.101330 5.135207 3.592252 3.001624 4.339399 3.868411 4.458024 6.033985 6.732189 6.520068 7.768020 7.586088 8.137603 3.106524 3.197628 2.651308 3.851062 1.793085 1.787215 0.000000 4.913273 6.706733 2.132455 2.543173 3.377201 4.630858 3.922135 5.494576 5.680775 2.154346 1.104283 4.576093 4.454347 5.562969 5.459303 5.951302 2.667366 3.992388 2.725936 5.000385 4.049803 4.996336 4.495090 6.399284 5.959948 5.143189 5.491870 6.575610 6.108330 0.000000 4.652670 7.870485 2.039572 3.275869 2.701872 4.183999 2.580236 4.878667 5.117704 2.203791 1.100401 3.011296 3.119841 3.815567 3.897018 4.200713 3.304072 4.390885 3.973811 5.683256 5.364402 6.063083 4.491516 5.928175 5.018920 4.651071 5.094260 6.132734 5.227746 1.808636 0.000000 7.205919 10.665244 4.881424 4.451666 2.695858 3.340759 2.177120 2.930301 4.309730 3.517138 3.922145 1.094952 3.441767 2.183094 3.921754 3.445469 6.149138 7.207400 6.675832 8.516477 8.071018 8.874359 4.146739 3.979401 2.498754 2.730646 4.971233 5.079511 4.056243 4.650315 3.297266 0.000000 3.719641 7.624023 2.772499 4.319490 2.705871 3.578150 2.173183 4.756262 3.294689 3.285340 3.370197 3.440302 1.093600 3.922590 2.182568 3.445108 3.603713 4.003962 4.605734 5.216904 5.695294 5.936289 4.192245 5.560370 4.687127 5.297957 2.861349 4.357866 3.098850 4.429652 3.464336 4.339034 0.000000 7.533670 11.992069 5.991406 6.668360 4.655987 5.400637 3.442198 5.068408 5.867904 5.533302 5.462072 2.174987 3.924737 1.095540 3.441413 2.181093 7.377324 8.109561 8.259526 9.505876 9.638358 10.176098 6.367613 6.010197 4.253264 5.109253 6.434875 6.684355 5.192234 6.283498 4.547611 2.511919 5.018052 0.000000 4.304185 9.378476 4.434303 6.576543 4.658980 5.549573 3.437286 6.304773 5.166673 5.384383 5.073836 3.921860 2.171725 3.441549 1.094998 2.181112 5.429168 5.449787 6.688374 6.698104 7.747810 7.736191 6.395385 7.158176 5.818631 6.837196 4.983545 6.153068 4.483607 6.115839 4.665054 5.016602 2.508506 4.349453 0.000000 6.330524 11.444900 5.818994 7.500704 5.380137 6.247895 3.926608 6.428369 6.207062 6.244206 5.922265 3.442681 3.443304 2.180323 2.180428 1.095481 7.092968 7.394819 8.268879 8.750760 9.508839 9.703852 7.243113 7.340369 5.651340 6.768650 6.442239 7.123736 5.367129 6.887912 5.116436 4.351402 4.351143 2.513428 2.514958 0.000000 4.984620 4.970669 2.781333 2.309921 4.012694 4.800696 4.976156 6.007680 5.565774 2.734027 2.641621 6.025952 5.274746 7.132656 6.508703 7.344977 2.183049 3.437641 1.095015 3.932949 2.172182 3.422975 4.266555 6.652665 6.714104 5.864455 5.068707 6.275654 6.282947 2.263920 3.725091 6.169611 4.795687 8.002434 6.990129 8.337719 0.000000 2.908370 2.929559 4.567028 6.867561 7.283387 8.203331 7.453171 9.668845 8.118001 6.600962 5.892764 8.664830 6.687881 9.150839 7.307917 8.540744 3.455703 2.173951 3.931848 1.092702 3.451317 2.186671 8.065047 10.353934 10.023489 9.915234 7.171081 8.923572 8.451333 6.004262 6.551031 9.355420 5.810871 10.153500 7.009526 9.161668 5.025502 0.000000 5.722649 2.935130 4.669693 4.577120 6.313076 6.890308 7.253694 8.204542 7.356497 5.153313 5.012299 8.416846 7.283843 9.457045 8.463799 9.481154 3.445038 3.906188 2.176356 3.447594 1.093271 2.176426 6.215549 8.689665 8.971926 8.152120 6.624776 7.913531 8.152986 4.573039 6.065708 8.635007 6.560151 10.380205 8.720709 10.420283 2.499232 4.353839 0.000000 C17H17Cl2NO2 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 0 321.09339999999975 AuxInfo=1/0/N:8,9,16,14,15,12,13,21,19,20,11,6,22,7,18,17,10,2,1,5,4,3/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:39ClClOO1NCC3CCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s4s5;s3s10;s7;s7;s12;s13;s14s15;s3;s1s17;s17;s18;s19;s2s20s21;s6;s8;s8;s8;s9;s9;s9;s11;s11;s12;s13;s14;s15;s16;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4006053 0.1283747 0.1073990 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= 75977 LenC2= 12937 LenP2D= 40217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.85D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 253 253 254 254 255 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1781.61561831371 -1781.48398391672 0.131634396984 -1781.76939314462 -0.285409227898 -1781.85100708839 -0.081613943766 -1782.00922160873 -0.158214520342 -1782.01607812406 -0.006856515336 -1782.01896448583 -0.002886361763 -1782.01935032819 -0.000385842360 -1782.01937067274 -0.000020344550 -1782.01964744753 -0.000276774793 -1782.01964821072 -0.000000763188 -1782.01964574074 0.000002469978 -1782.01965200240 -0.000006261655 -1782.01965260088 -0.000000598489 -1782.01965262113 -0.000000020244 -1782.01965262257 -0.000000001438 -1782.01965262265 -0.000000000087 -1782.01965262267 -0.000000000015 -1782.01965262 18 1.775128129411e+03 -8.204847539632e+03 2.642011732813e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241012 IEndB= 241012 NGot= 402653184 MDV= 402501983 LenX= 402501983 LenY= 402428642 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 4.52D+02 9.51D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.10D+02 1.39D+00. 117 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 7.35D-01 1.40D-01. 117 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 9.75D-04 3.08D-03. 87 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 2.51D-07 2.83D-05. 11 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 2.65D-11 3.77D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 4.44D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 568 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.193 -29.959 227.465 25.365 16.288 137.784 457.605 -78.325 457.444 68.687 62.226 241.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5677.200S 2018-04-23T01:52:42.000+02:00 -100.70790 -100.70370 -18.81111 -18.74662 -14.04801 -10.01156 -9.98613 -9.97494 -9.97329 -9.97041 -9.96146 -9.94789 -9.93219 -9.92606 -9.92539 -9.92439 -9.92323 -9.92166 -9.92122 -9.92105 -9.89553 -9.89381 -9.18671 -9.18269 -7.01277 -7.00855 -6.99878 -6.99808 -6.99462 -6.99440 -0.98877 -0.95611 -0.87316 -0.82348 -0.79004 -0.78713 -0.75352 -0.72581 -0.69880 -0.69285 -0.68763 -0.68346 -0.64825 -0.62905 -0.58221 -0.57512 -0.56495 -0.55988 -0.54163 -0.51363 -0.50304 -0.46698 -0.46135 -0.45129 -0.44168 -0.43744 -0.42776 -0.41716 -0.40762 -0.40285 -0.40042 -0.39477 -0.39110 -0.38411 -0.37504 -0.36660 -0.35429 -0.34996 -0.34748 -0.34535 -0.34077 -0.33900 -0.33202 -0.32070 -0.31978 -0.31298 -0.30236 -0.29938 -0.29846 -0.27247 -0.26835 -0.26710 -0.24741 -0.24285 -0.23426 -0.22237 -0.21821 -0.19808 -0.06392 -0.05694 -0.05590 -0.05075 -0.04259 -0.03480 0.00281 0.06681 0.06960 0.07482 0.08422 0.08725 0.09460 0.09967 0.11005 0.11688 0.11801 0.12457 0.12807 0.13027 0.13460 0.13585 0.13762 0.14473 0.14985 0.15396 0.15873 0.17399 0.17683 0.18181 0.18375 0.18770 0.19490 0.20258 0.20797 0.21741 0.22214 0.23167 0.24682 0.25703 0.26198 0.26292 0.26871 0.27414 0.27745 0.28043 0.28895 0.29722 0.29952 0.30563 0.31547 0.32401 0.32854 0.33473 0.34106 0.34381 0.34724 0.35061 0.35480 0.35541 0.35899 0.36947 0.37539 0.38181 0.39092 0.39251 0.39502 0.39615 0.40048 0.40572 0.40942 0.41674 0.42096 0.42414 0.43496 0.44605 0.45328 0.46592 0.47316 0.47763 0.48541 0.50503 0.50805 0.52179 0.53647 0.54294 0.54703 0.55421 0.57797 0.59797 0.60150 0.60352 0.60661 0.61844 0.63342 0.64691 0.65515 0.67319 0.67418 0.67700 0.69033 0.69501 0.69583 0.71036 0.73827 0.75830 0.77275 0.78795 0.80777 0.83366 0.84923 0.85614 0.88679 0.88835 0.89585 0.90599 0.91349 0.91890 0.93424 0.95091 0.96151 0.96989 0.98354 0.99933 1.00660 1.02777 1.04242 1.05468 1.06813 1.07537 1.09808 1.10333 1.11971 1.12342 1.13795 1.14513 1.16487 1.18216 1.18576 1.21962 1.23923 1.25901 1.26997 1.31696 1.34419 1.36130 1.42036 1.44266 1.48183 1.53653 1.69415 1.81611 5.87032 5.88092 5.90216 5.90690 5.91118 5.92215 8.76753 8.85738 22.23212 22.30139 22.43682 22.49604 22.49983 22.54610 22.54709 22.56251 22.57033 22.61658 22.62339 22.63078 22.65588 22.66109 22.67674 22.76032 22.76745 31.53489 41.54936 41.55573 217.66087 217.76796 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 Cl Cl O O N 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 -0.030487 -0.057016 -0.253238 -0.283507 -0.233852 -0.063255 0.356012 -0.686239 -0.680135 0.173800 -0.453750 -0.343865 -0.288197 -0.225244 -0.229067 -0.234424 0.493725 -0.297801 -0.306117 -0.203714 -0.233798 -0.106021 0.262164 0.222690 0.227350 0.226704 0.226623 0.221054 0.225774 0.249535 0.263766 0.255818 0.254575 0.232524 0.237552 0.233953 0.307502 0.280077 0.258530 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O O N C C C C C C C C C C C C C C C C C -0.030487 -0.057016 -0.253238 -0.283507 -0.233852 0.198908 0.356012 -0.009494 -0.006685 0.173800 0.059550 -0.088047 -0.033623 0.007280 0.008484 -0.000471 0.493725 -0.297801 0.001385 0.076363 0.024733 -0.106021 0.00000 -2.00476734e+00 2.73340155e-01 -3.53045893e-02 2.75193290e+02 -2.99585798e+01 2.27465490e+02 2.53647304e+01 1.62879948e+01 1.37783655e+02 -11.4707 -6.4963 -5.2046 -0.0027 -0.0018 0.0007 10.8348 19.9122 25.1040 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7540 19.4397 25.0570 32.0883 49.0190 73.4608 75.5689 110.9669 120.5775 137.4776 166.0238 166.2680 200.0883 206.9565 214.2810 256.7116 271.0125 297.9950 315.0759 325.3465 334.3682 360.5853 384.5564 394.8984 413.9561 435.7066 442.0692 464.9952 496.3080 539.0088 546.5409 569.4080 578.1622 614.7729 617.4243 672.1341 683.9113 699.6695 704.8668 726.8383 771.3882 792.3959 822.1770 850.4874 858.4683 860.4385 923.0606 923.7822 932.5402 942.3911 944.5066 948.9508 973.1534 978.0802 990.9501 998.4788 1023.2690 1025.8502 1032.9328 1078.6054 1084.4055 1119.6831 1141.2969 1155.1506 1173.2247 1181.8567 1182.2095 1211.2044 1235.6883 1242.5832 1266.2623 1307.8282 1320.7772 1339.7246 1351.4262 1361.4690 1373.2625 1377.9671 1387.4300 1393.9389 1397.1857 1435.5559 1462.4483 1463.3439 1464.6723 1467.9730 1475.4789 1482.4764 1487.2833 1568.0793 1572.2368 1588.8920 1592.6040 1607.4751 2983.7259 2986.6959 3030.1940 3035.1881 3080.2229 3087.5246 3088.4830 3093.0903 3112.7947 3131.1280 3138.8167 3142.4871 3155.3137 3165.1410 3175.7828 3177.6197 3181.3970 6.6310 5.9819 3.1434 7.3348 4.2124 6.5069 6.0716 7.6250 3.5776 5.9855 5.6755 11.6647 8.1927 2.6560 1.3144 1.0608 3.4429 3.5133 4.2215 5.9181 5.9681 7.8374 11.6707 4.4213 2.8847 2.6248 3.3156 2.7171 5.4388 5.4528 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