Gaussian 09 GINC-KIMIK2154 CBGUSER 000115203 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 275.04659999999984 0 1 AuxInfo=1/0/N:15,16,14,12,11,9,10,13,18,17,8,7,1,2,5,6,3,4/E:(1,2)(13,14)/CRV:8.3,10.3,17.1,18.1/rA:36ClClO1O1NNCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s5s8;s6s8;s7;s11;s3s5s12;s7;s8;s8;s4s6;s1s2s17;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16559.inp" -scrdir="/scratch/" chk=000115203.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000115203 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 35 35 16 16 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 18 18 18 13 17 7 9 13 7 10 17 11 14 9 10 15 16 19 20 21 22 12 23 24 13 25 26 27 28 29 30 31 32 33 34 35 18 36 1.7587 1.7588 1.2218 1.2334 1.4654 1.4485 1.3927 1.492 1.4782 1.4073 1.5418 1.5403 1.5331 1.5427 1.5381 1.5408 1.0965 1.096 1.0918 1.0977 1.527 1.0945 1.0986 1.5051 1.094 1.0928 1.096 1.0954 1.0955 1.0959 1.0958 1.0958 1.095 1.0961 1.0959 1.5098 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 7 7 10 5 5 5 6 6 11 9 9 9 10 10 15 5 5 5 8 8 19 6 6 6 8 8 21 7 7 7 12 12 23 11 11 11 13 13 25 3 3 5 7 7 7 27 27 28 8 8 8 30 30 31 8 8 8 33 33 34 4 4 6 1 1 1 2 2 17 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 9 13 13 10 17 17 6 11 14 11 14 14 10 15 16 15 16 16 8 19 20 19 20 20 8 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 5 12 12 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 6 18 18 2 17 36 17 36 36 121.1578 114.0591 124.7811 116.9612 119.6033 121.563 113.1045 99.9973 109.6883 113.0647 109.8538 110.7877 109.0488 109.0583 110.804 109.2577 110.159 108.4864 109.9821 107.0991 109.6004 111.1214 111.4969 107.4091 114.6239 110.9385 105.9911 107.7575 110.3105 106.976 104.8802 113.9196 110.4141 111.0494 108.6781 107.8076 102.9764 111.9132 111.6444 109.1328 110.9746 110.0022 128.2967 124.7065 106.9887 110.9313 112.0817 111.2882 107.094 107.3557 107.862 111.2553 111.1387 111.1855 107.6639 107.6406 107.7827 112.1731 110.9748 110.9725 107.3246 107.5665 107.6186 124.6635 118.5841 116.751 111.8067 107.933 105.8028 107.8549 110.1751 113.304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 9 9 9 13 13 13 7 7 7 13 13 13 7 7 9 9 10 10 10 17 17 17 7 7 7 17 17 17 7 7 10 10 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 11 11 11 10 10 10 15 15 15 16 16 16 9 9 9 15 15 15 16 16 16 9 9 9 10 10 10 16 16 16 9 9 9 10 10 10 15 15 15 7 7 7 23 23 23 24 24 24 11 11 25 25 26 26 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 7 7 7 7 7 7 10 10 10 10 10 10 17 17 17 17 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 6 11 14 6 11 14 8 19 20 8 19 20 3 12 3 12 5 11 14 5 11 14 8 21 22 8 21 22 4 18 4 18 12 23 24 12 23 24 12 23 24 27 28 29 27 28 29 27 28 29 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 13 25 26 13 25 26 13 25 26 3 5 3 5 3 5 1 2 36 1 2 36 -38.264 -158.7751 84.7484 142.2313 21.7202 -94.7563 50.3244 -70.5405 173.2391 -130.2262 108.9088 -7.3115 176.4862 -2.5019 -2.9977 178.0142 32.3893 145.1448 -90.5314 -162.9373 -50.1818 74.142 -42.2094 -164.526 79.6982 153.4382 31.1216 -84.6543 16.0512 -164.3754 180.0 -0.4266 -31.8064 -153.4347 85.0952 -152.3463 86.0254 -35.4447 83.8413 -37.787 -159.2571 -66.7048 52.951 173.8361 58.2069 177.8628 -61.2521 -176.1591 -56.5033 64.3818 -53.8385 64.5765 -175.6309 -173.0767 -54.6617 65.1308 67.5747 -174.0103 -54.2177 52.2363 176.2619 -67.2871 171.3504 -64.624 51.827 -69.5684 54.4572 170.9082 59.3437 -60.6211 179.3105 -59.7645 -179.7294 60.2023 -179.8783 60.1569 -59.9115 -61.8561 178.1028 58.4922 58.9012 -61.1398 179.2495 178.452 58.411 -61.1997 31.3699 -85.7103 150.49 154.8589 37.7787 -86.021 -86.7161 156.2037 32.404 162.6662 -18.2998 -78.3005 100.7335 43.0815 -137.8845 -30.4356 90.5251 -147.2474 149.964 -89.0753 33.1521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 11628 NPrTT= 57046 LenC2= 10555 LenP2D= 33938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.06D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00240 0.00258 0.00322 0.00570 0.00621 0.00886 0.00930 0.01000 0.01199 0.01325 0.01484 0.03174 0.03239 0.03531 0.03782 0.04315 0.04492 0.04731 0.05160 0.05283 0.05358 0.05396 0.05465 0.05497 0.05511 0.05524 0.05637 0.05695 0.05870 0.06279 0.06987 0.07056 0.07329 0.07645 0.07882 0.08414 0.08522 0.09158 0.09555 0.10141 0.10343 0.10883 0.12178 0.13582 0.13884 0.15655 0.15887 0.15985 0.16000 0.16000 0.16001 0.16003 0.16005 0.16013 0.16109 0.17464 0.18914 0.22113 0.22831 0.23362 0.24332 0.24606 0.25070 0.26835 0.27321 0.27714 0.28048 0.28489 0.28544 0.28688 0.28881 0.29667 0.30401 0.31774 0.32442 0.33765 0.33949 0.34009 0.34019 0.34092 0.34120 0.34124 0.34136 0.34143 0.34149 0.34151 0.34187 0.34202 0.34308 0.34336 0.34363 0.34492 0.34633 0.34852 0.36666 0.37860 0.44767 0.46129 0.53009 0.87494 0.91755 RFO step: Lambda=-1.93263570D-07. 1 2 0.00082866 0.00000050 0.00000043 0.00000034 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3.47533 3.57412 2.38380 2.38859 2.79452 2.76117 2.63962 2.87773 2.82580 2.62667 2.96214 2.92937 2.93032 2.93794 2.92246 2.92387 2.09848 2.08753 2.08090 2.10256 2.92376 2.07361 2.08410 2.88937 2.09066 2.08168 2.08818 2.08626 2.08373 2.09170 2.08812 2.08989 2.08551 2.08912 2.08794 2.93672 2.07305 2.13310 2.00222 2.14765 2.05085 2.03821 2.13605 1.89890 1.77880 1.94880 1.96738 1.90005 1.96719 1.87168 1.91169 1.93224 1.88775 1.93340 1.92575 1.90716 1.93443 1.86629 1.91890 1.95021 1.88645 1.99451 1.90037 1.90352 1.87551 1.89786 1.88946 1.83228 1.94091 1.89902 1.99009 1.92317 1.87720 1.82346 1.96340 1.98160 1.89878 1.92417 1.87147 2.17410 2.23746 1.87144 1.94683 1.91556 1.91474 1.88581 1.90283 1.89721 1.95008 1.92558 1.93940 1.88258 1.88670 1.87691 1.94755 1.93368 1.92613 1.88201 1.88359 1.88888 2.15518 2.09687 2.03112 1.92113 1.94023 1.84749 1.91398 1.83637 2.00069 -0.76112 -2.84272 1.33636 2.35857 0.27698 -1.82712 0.96820 -1.14911 3.08185 -2.14966 2.01621 -0.03601 3.11544 -0.00673 -0.04825 3.11276 0.64417 2.60374 -1.48323 -2.84781 -0.88824 1.30797 -0.81380 -2.91064 1.31412 2.69917 0.60233 -1.45610 0.06033 -3.08551 2.83306 -0.31277 -0.42553 -2.58575 1.63291 -2.45801 1.66496 -0.39956 1.66568 -0.49454 -2.55906 -1.03731 1.05215 3.13563 1.05951 -3.13422 -1.05074 -3.02736 -0.93790 1.14558 -0.96270 1.16401 -3.02453 -3.00737 -0.88066 1.21399 1.14836 -3.00812 -0.91347 0.93937 3.05004 -1.19165 2.99967 -1.17284 0.86865 -1.17096 0.93972 2.98121 0.99528 -1.09890 3.10414 -1.03927 -3.13345 1.06960 3.12661 1.03243 -1.04771 -1.03846 -3.13572 1.05570 1.03561 -1.06165 3.12977 3.12554 1.02829 -1.06348 0.43304 -1.62366 2.53010 2.56154 0.50484 -1.62458 -1.60896 2.61752 0.48810 2.88873 -0.27322 -1.29400 1.82724 0.75361 -2.40833 -0.22519 1.90325 -2.31935 2.92050 -1.23425 0.82634 -0.00002 -0.00004 0.00008 -0.00001 -0.00004 0.00004 0.00000 0.00000 0.00005 -0.00004 0.00001 0.00001 0.00002 -0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00005 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00002 0.00003 -0.00003 0.00000 0.00002 0.00001 -0.00003 -0.00003 0.00003 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00002 -0.00006 0.00003 -0.00007 0.00004 0.00003 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00001 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0.00020 -0.00007 -0.00006 0.00011 -0.00006 -0.00016 -0.00006 0.00000 0.00007 0.00020 -0.00010 0.00008 -0.00003 0.00020 -0.00018 0.00004 -0.00006 0.00006 -0.00003 -0.00011 -0.00001 -0.00002 0.00002 0.00014 -0.00001 0.00004 -0.00006 -0.00001 -0.00003 0.00001 0.00004 0.00000 -0.00006 -0.00011 0.00007 0.00005 0.00005 0.00007 -0.00005 -0.00002 0.00029 -0.00011 0.00016 0.00038 -0.00016 -0.00054 0.00023 0.00013 0.00017 -0.00009 -0.00019 -0.00015 -0.00020 -0.00036 -0.00040 0.00014 -0.00002 -0.00006 -0.00122 0.00061 -0.00153 0.00030 0.00001 -0.00006 0.00019 0.00115 0.00108 0.00133 -0.00037 -0.00016 -0.00034 -0.00158 -0.00137 -0.00155 0.00016 0.00035 0.00135 0.00154 -0.00035 -0.00022 -0.00032 -0.00014 -0.00001 -0.00011 -0.00046 -0.00033 -0.00044 -0.00060 -0.00065 -0.00068 -0.00087 -0.00092 -0.00095 -0.00052 -0.00058 -0.00060 0.00005 0.00031 0.00024 0.00005 0.00030 0.00024 0.00004 0.00029 0.00023 0.00024 0.00001 0.00007 0.00020 -0.00004 0.00003 0.00028 0.00004 0.00011 0.00088 0.00093 0.00092 0.00096 0.00101 0.00100 0.00087 0.00092 0.00091 0.00125 0.00120 0.00124 0.00117 0.00112 0.00116 0.00127 0.00122 0.00126 0.00067 0.00045 0.00036 0.00043 0.00021 0.00012 0.00073 0.00051 0.00042 0.00113 -0.00078 0.00127 -0.00064 0.00133 -0.00059 -0.00103 -0.00048 -0.00077 -0.00122 -0.00066 -0.00095 -0.00004 -0.00030 0.00010 -0.00001 -0.00001 0.00008 0.00001 -0.00006 0.00010 -0.00005 0.00004 0.00006 0.00010 -0.00015 0.00005 -0.00001 -0.00003 0.00005 -0.00003 -0.00001 -0.00019 0.00000 0.00002 0.00008 0.00000 -0.00001 -0.00002 -0.00004 -0.00004 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 0.00036 0.00000 0.00023 -0.00012 -0.00011 0.00015 0.00018 0.00009 -0.00034 0.00005 -0.00007 0.00013 0.00015 0.00004 0.00002 -0.00001 0.00006 -0.00004 -0.00001 -0.00002 0.00009 0.00008 -0.00003 -0.00005 -0.00007 -0.00003 -0.00008 -0.00016 0.00019 -0.00006 0.00000 0.00012 -0.00012 -0.00011 -0.00007 0.00003 0.00011 0.00016 -0.00009 0.00003 0.00001 0.00019 -0.00013 0.00000 -0.00004 0.00001 -0.00002 -0.00016 0.00002 0.00000 0.00002 0.00015 -0.00003 0.00002 -0.00007 0.00001 -0.00001 0.00002 0.00004 0.00001 -0.00004 -0.00006 0.00004 0.00003 0.00001 0.00017 -0.00002 -0.00015 0.00024 -0.00018 0.00010 0.00022 -0.00006 -0.00030 -0.00009 -0.00012 -0.00016 -0.00024 -0.00027 -0.00031 -0.00024 -0.00029 -0.00029 -0.00008 -0.00013 -0.00012 -0.00146 0.00076 -0.00161 0.00062 0.00043 0.00036 0.00063 0.00168 0.00161 0.00188 -0.00048 -0.00024 -0.00040 -0.00182 -0.00158 -0.00174 -0.00045 0.00023 0.00087 0.00156 -0.00036 -0.00025 -0.00033 -0.00005 0.00006 -0.00002 -0.00039 -0.00028 -0.00036 -0.00042 -0.00048 -0.00051 -0.00079 -0.00084 -0.00087 -0.00047 -0.00053 -0.00056 0.00040 0.00053 0.00042 0.00045 0.00058 0.00047 0.00044 0.00057 0.00046 -0.00009 -0.00038 -0.00028 -0.00012 -0.00041 -0.00030 -0.00017 -0.00046 -0.00036 0.00064 0.00069 0.00068 0.00065 0.00070 0.00069 0.00069 0.00075 0.00074 0.00066 0.00063 0.00067 0.00072 0.00068 0.00073 0.00065 0.00061 0.00066 0.00075 0.00057 0.00053 0.00054 0.00036 0.00032 0.00084 0.00066 0.00063 0.00140 -0.00093 0.00147 -0.00086 0.00151 -0.00082 -0.00121 -0.00089 -0.00100 -0.00187 -0.00155 -0.00166 3.47529 3.57382 2.38391 2.38857 2.79450 2.76125 2.63963 2.87767 2.82589 2.62662 2.96219 2.92942 2.93041 2.93780 2.92251 2.92385 2.09844 2.08757 2.08087 2.10255 2.92358 2.07360 2.08412 2.88945 2.09066 2.08166 2.08816 2.08622 2.08368 2.09166 2.08811 2.08987 2.08549 2.08909 2.08790 2.93709 2.07305 2.13333 2.00210 2.14754 2.05100 2.03839 2.13614 1.89857 1.77885 1.94873 1.96751 1.90020 1.96723 1.87170 1.91168 1.93230 1.88771 1.93340 1.92573 1.90726 1.93452 1.86626 1.91885 1.95015 1.88642 1.99443 1.90021 1.90371 1.87545 1.89786 1.88958 1.83216 1.94080 1.89895 1.99011 1.92328 1.87736 1.82336 1.96342 1.98162 1.89897 1.92404 1.87147 2.17407 2.23747 1.87142 1.94667 1.91558 1.91474 1.88584 1.90298 1.89718 1.95010 1.92551 1.93941 1.88256 1.88672 1.87695 1.94756 1.93363 1.92607 1.88205 1.88362 1.88890 2.15535 2.09685 2.03098 1.92136 1.94005 1.84759 1.91420 1.83631 2.00039 -0.76121 -2.84283 1.33620 2.35833 0.27671 -1.82744 0.96796 -1.14940 3.08156 -2.14974 2.01608 -0.03614 3.11399 -0.00596 -0.04985 3.11338 0.64461 2.60411 -1.48260 -2.84613 -0.88663 1.30984 -0.81428 -2.91088 1.31372 2.69735 0.60074 -1.45784 0.05988 -3.08528 2.83394 -0.31122 -0.42589 -2.58600 1.63259 -2.45806 1.66503 -0.39958 1.66529 -0.49481 -2.55942 -1.03773 1.05167 3.13512 1.05872 -3.13506 -1.05161 -3.02783 -0.93843 1.14502 -0.96230 1.16454 -3.02411 -3.00692 -0.88008 1.21445 1.14880 -3.00755 -0.91301 0.93928 3.04966 -1.19192 2.99955 -1.17325 0.86835 -1.17112 0.93926 2.98086 0.99591 -1.09821 3.10482 -1.03862 -3.13275 1.07029 3.12731 1.03318 -1.04697 -1.03780 -3.13509 1.05637 1.03633 -1.06097 3.13050 3.12619 1.02890 -1.06282 0.43379 -1.62310 2.53063 2.56208 0.50520 -1.62426 -1.60812 2.61819 0.48873 2.89012 -0.27415 -1.29254 1.82638 0.75512 -2.40915 -0.22641 1.90236 -2.32035 2.91862 -1.23580 0.82468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000018 0.004957 0.000829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.552256e-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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 18 18 18 13 17 7 9 13 7 10 17 11 14 9 10 15 16 19 20 21 22 12 23 24 13 25 26 27 28 29 30 31 32 33 34 35 18 36 1.8391 1.8913 1.2615 1.264 1.4788 1.4611 1.3968 1.5228 1.4953 1.39 1.5675 1.5502 1.5507 1.5547 1.5465 1.5472 1.1105 1.1047 1.1012 1.1126 1.5472 1.0973 1.1029 1.529 1.1063 1.1016 1.105 1.104 1.1027 1.1069 1.105 1.1059 1.1036 1.1055 1.1049 1.554 1.097 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 9 7 7 10 5 5 5 6 6 11 9 9 9 10 10 15 5 5 5 8 8 19 6 6 6 8 8 21 7 7 7 12 12 23 11 11 11 13 13 25 3 3 5 7 7 7 27 27 28 8 8 8 30 30 31 8 8 8 33 33 34 4 4 6 1 1 1 2 2 17 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 9 13 13 10 17 17 6 11 14 11 14 14 10 15 16 15 16 16 8 19 20 19 20 20 8 21 22 21 22 22 12 23 24 23 24 24 13 25 26 25 26 26 5 12 12 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 6 18 18 2 17 36 17 36 36 122.2177 114.7185 123.0511 117.505 116.7807 122.3867 108.7992 101.9179 111.6581 112.7225 108.8646 112.7117 107.2395 109.5316 110.7091 108.1603 110.7757 110.3374 109.2725 110.8348 106.9304 109.9448 111.7389 108.0854 114.2769 108.8832 109.0636 107.4586 108.7396 108.258 104.9819 111.2059 108.8057 114.0236 110.1896 107.5555 104.4765 112.4944 113.5376 108.7921 110.2468 107.2273 124.5669 128.1968 107.2255 111.5449 109.7536 109.7064 108.0492 109.024 108.7023 111.7315 110.3275 111.1193 107.8638 108.0999 107.5392 111.5865 110.7915 110.3591 107.8311 107.9216 108.225 123.4829 120.1418 116.3749 110.0724 111.1669 105.8534 109.6629 105.2161 114.6312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 9 9 9 13 13 13 7 7 7 13 13 13 7 7 9 9 10 10 10 17 17 17 7 7 7 17 17 17 7 7 10 10 5 5 5 6 6 6 14 14 14 5 5 5 6 6 6 11 11 11 10 10 10 15 15 15 16 16 16 9 9 9 15 15 15 16 16 16 9 9 9 10 10 10 16 16 16 9 9 9 10 10 10 15 15 15 7 7 7 23 23 23 24 24 24 11 11 25 25 26 26 4 4 4 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 7 7 7 7 7 7 10 10 10 10 10 10 17 17 17 17 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 6 11 14 6 11 14 8 19 20 8 19 20 3 12 3 12 5 11 14 5 11 14 8 21 22 8 21 22 4 18 4 18 12 23 24 12 23 24 12 23 24 27 28 29 27 28 29 27 28 29 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 13 25 26 13 25 26 13 25 26 3 5 3 5 3 5 1 2 36 1 2 -43.6092 -162.8756 76.568 135.1363 15.8699 -104.6865 55.4739 -65.8392 176.5769 -123.1665 115.5204 -2.0635 178.5018 -0.3854 -2.7644 178.3483 36.9082 149.1836 -84.983 -163.1678 -50.8924 74.941 -46.6272 -166.7673 75.2936 154.6509 34.5107 -83.4284 3.4566 -176.7867 162.3226 -17.9207 -24.3812 -148.1525 93.5591 -140.8334 95.3953 -22.8931 95.4365 -28.3348 -146.6232 -59.4334 60.2836 179.6582 60.7054 -179.5776 -60.203 -173.455 -53.7379 65.6367 -55.1584 66.6928 -173.2926 -172.3096 -50.4583 69.5562 65.7964 -172.3523 -52.3378 53.8219 174.7547 -68.2764 171.8684 -67.1988 49.7702 -67.0909 53.8419 170.8109 57.0251 -62.9626 177.8543 -59.5459 -179.5336 61.2833 179.1418 59.1541 -60.0291 -59.4996 -179.6636 60.4869 59.3359 -60.828 179.3225 179.0804 58.9164 -60.9331 24.8111 -93.0291 144.9641 146.7653 28.9251 -93.0817 -92.1867 149.9731 27.9663 165.5118 -15.6542 -74.141 104.6931 43.1787 -137.9872 -12.9024 109.048 -132.8891 167.3322 -70.7173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.04659999999984 AuxInfo=1/0/N:15,16,14,12,11,9,10,13,18,17,8,7,1,2,5,6,3,4/E:(1,2)(13,14)/CRV:8.3,10.3,17.1,18.1/rA:36ClClO1O1NNCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s5s8;s6s8;s7;s11;s3s5s12;s7;s8;s8;s4s6;s1s2s17;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.912779 0.000000 8.524634 7.628342 0.000000 2.797294 3.312699 6.168702 0.000000 6.312087 5.635202 2.353998 4.255900 0.000000 3.902272 3.392615 4.724615 2.340140 2.467701 0.000000 5.015851 4.786075 3.580332 2.877769 1.465418 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5.080572 2.201642 3.504517 2.772133 6.334800 6.832492 5.753105 5.775069 1.105924 2.799571 5.159633 4.996726 3.725291 3.886559 2.575109 2.976717 7.168985 6.239823 7.605023 7.421193 5.239202 6.582364 6.366076 1.791327 1.783423 0.000000 6.092000 3.822906 3.629430 4.619896 2.689187 2.822129 3.182808 2.206431 2.811421 2.813929 3.550196 3.840552 3.141832 4.648738 3.512193 1.103606 3.782599 4.371329 3.856608 3.078045 3.048918 3.859454 4.579789 3.103940 4.879510 4.042035 4.889177 5.229074 5.253247 4.382521 3.803380 3.814337 0.000000 6.123345 3.499434 5.098548 5.462099 3.991382 3.533949 4.398501 2.197832 3.515728 2.814657 5.094650 5.559445 4.732728 5.664082 2.785621 1.105513 4.357519 4.351797 4.361181 3.794071 2.511032 3.777232 6.041051 4.627337 6.557561 5.825086 5.621166 6.420733 6.200573 3.813555 3.121956 2.589576 1.785299 0.000000 7.497889 5.083537 3.788149 6.221998 3.420023 4.121484 4.388987 2.191860 2.801229 3.516114 5.024144 4.978697 3.822485 5.645838 2.795142 1.104891 5.264008 5.687453 3.777856 2.558917 3.732693 4.346430 6.092314 4.776639 5.901621 5.200512 5.605512 6.142292 6.431760 3.811175 2.579327 3.162034 1.785823 1.790801 0.000000 2.384922 2.422752 7.347458 3.267103 5.130127 2.787937 4.241366 4.110516 5.135123 2.660029 5.127990 6.466521 6.334997 4.655596 4.695264 4.618401 2.244892 1.097011 5.301729 6.134184 2.057915 2.820130 5.379537 4.865118 7.169218 7.092842 4.566106 5.753129 4.406094 4.823260 5.756277 4.398445 4.664653 4.323756 5.698294 0.000000 0.5318739 0.2427799 0.2011096 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 57046 LenC2= 10547 LenP2D= 33862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.20D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1646.59894125451 -1645.75378865590 0.845152598617 -1646.76602431699 -1.012235661095 -1646.91635170555 -0.150327388558 -1646.98394093000 -0.067589224455 -1647.03052805746 -0.046587127454 -1647.03397224537 -0.003444187913 -1647.03423540992 -0.000263164548 -1647.03426944759 -0.000034037668 -1647.03427776766 -0.000008320071 -1647.03456688010 -0.000289112442 -1647.03456732593 -0.000000445826 -1647.03456729087 0.000000035056 -1647.03456752974 -0.000000238872 -1647.03456758472 -0.000000054975 -1647.03456758535 -0.000000000627 -1647.03456758566 -0.000000000311 -1647.03456758572 -0.000000000064 -1647.03456759 18 1.642097154726e+03 -7.378023342083e+03 2.340265373488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371778728. IVT= 184270 IEndB= 184270 NGot= 2818572288 MDV= 2453118113 LenX= 2453118113 LenY= 2453063848 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57787101e-01 1.32192860e+00 -1.09454071e+00 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 17 17 8 8 7 7 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 -0.037851480 -0.020233853 -0.016032382 -0.009640969 0.025516654 0.043175233 0.052069133 0.027813541 0.004683651 0.004347512 -0.041476698 0.006663731 0.003942027 0.012238590 0.009056545 -0.008565870 0.001493105 0.009564265 -0.000030594 -0.018674091 0.001229330 0.000777248 0.006874219 0.005957336 0.001147483 -0.004131266 -0.005426584 0.000200396 -0.001280019 -0.009226456 -0.005886917 -0.017858630 0.006988284 -0.008634366 -0.001552582 0.002974901 -0.036075581 -0.018499461 -0.002650134 -0.006701317 0.001745353 -0.007877950 -0.002978611 -0.002114387 -0.003559933 -0.000009838 -0.003066330 0.001309334 0.032705469 0.021860806 -0.006670958 0.018662027 0.008517837 -0.027866334 -0.000759635 0.007503452 -0.010364816 0.004907892 -0.000736490 0.003290314 -0.004468983 0.001444240 0.005720356 0.002166344 0.007946682 -0.010859597 -0.005919152 0.001361418 -0.001711954 -0.004049422 0.002842094 0.001301630 0.003926702 -0.006599478 -0.002682118 0.005541067 -0.003176879 0.002171196 0.000195224 0.005313584 -0.004658560 0.005009277 -0.002516287 0.002039280 -0.005037373 -0.002894089 0.001435717 -0.000166100 0.000360743 -0.007437602 0.004902373 0.001713749 0.002327261 -0.004531994 0.003734148 0.002649104 -0.000062736 -0.005949790 0.002077139 -0.004969167 0.003784469 0.001492478 0.005386457 0.002381963 0.000698355 0.000453474 0.006313683 0.000219933 0.052069133 0.012575982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1647.05986437319 -1647.05988749320 -0.000023120008 -1647.05988521559 0.000002277604 -1647.05988782529 -0.000002609693 -1647.05988791099 -0.000000085702 -1647.05988792095 -0.000000009959 -1647.05988792246 -0.000000001509 -1647.05988792247 -0.000000000017 -1647.05988792250 -0.000000000030 -1647.05988792 9 1.640943837232e+03 -7.341373410612e+03 2.322766404038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371778728. IVT= 184270 IEndB= 184270 NGot= 2818572288 MDV= 2453118113 LenX= 2453118113 LenY= 2453063848 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.721003 -100.717813 -18.760474 -18.737379 -14.061766 -14.039554 -10.036013 -10.032160 -10.009184 -10.001792 -9.962317 -9.944743 -9.941508 -9.912876 -9.912174 -9.906843 -9.906245 -9.893483 -9.199479 -9.196489 -7.025753 -7.023148 -7.011654 -7.010998 -7.008514 -7.007476 -0.979556 -0.953962 -0.903753 -0.856203 -0.827085 -0.780435 -0.758891 -0.726633 -0.703018 -0.660593 -0.645954 -0.637475 -0.634473 -0.611276 -0.571153 -0.528809 -0.521609 -0.489661 -0.485566 -0.467318 -0.447230 -0.445079 -0.434360 -0.421612 -0.417330 -0.409885 -0.401719 -0.387638 -0.381994 -0.381769 -0.373645 -0.369933 -0.352695 -0.348168 -0.347866 -0.346013 -0.341026 -0.336154 -0.324357 -0.315590 -0.314180 -0.309541 -0.298595 -0.295196 -0.288001 -0.273855 -0.272735 -0.236570 -0.226919 -0.216878 -0.206485 -0.095948 -0.053247 -0.026586 -0.009658 0.039412 0.060693 0.062484 0.071599 0.083194 0.089724 0.093144 0.098906 0.102891 0.106674 0.107426 0.120275 0.123042 0.126470 0.137239 0.139630 0.143753 0.147524 0.152490 0.159691 0.167036 0.178074 0.180435 0.187807 0.191144 0.194770 0.204290 0.206493 0.211527 0.220034 0.223584 0.236044 0.249067 0.251927 0.259272 0.262540 0.276987 0.286301 0.294232 0.299461 0.306438 0.313604 0.331622 0.334979 0.342491 0.346957 0.357894 0.362319 0.368698 0.378070 0.383598 0.391032 0.393308 0.397342 0.411980 0.423629 0.430723 0.443202 0.455277 0.473871 0.477220 0.493807 0.505778 0.511840 0.521214 0.544589 0.551722 0.561518 0.570063 0.573223 0.587758 0.596269 0.646102 0.656586 0.681452 0.690107 0.697710 0.711414 0.717347 0.724569 0.744356 0.780702 0.794839 0.807370 0.814776 0.848609 0.863092 0.865206 0.880915 0.885551 0.903087 0.918243 0.940427 0.961695 0.971343 0.979363 1.000039 1.007085 1.047928 1.054990 1.061636 1.069208 1.075290 1.084547 1.106713 1.111961 1.128277 1.130894 1.151613 1.162414 1.169251 1.181056 1.207681 1.226046 1.241662 1.264903 1.281677 1.301914 1.309748 1.414188 1.451466 1.528959 1.561198 1.690751 1.698191 5.865227 5.880120 5.888627 5.889454 5.910153 5.915502 8.645964 8.721855 22.366782 22.425544 22.476321 22.524703 22.534391 22.594180 22.601579 22.609133 22.633701 22.645635 22.667283 22.690132 31.518427 31.530750 41.549649 41.561760 217.520711 217.605441 137.017040 137.016947 29.116776 29.117518 22.045999 22.044435 15.957966 15.957413 15.961858 15.957411 15.957151 15.956859 15.959335 15.955515 15.956117 15.956243 15.955483 15.956118 21.398566 21.398377 20.479289 20.478388 20.497616 20.498504 20.497680 20.499047 2.393921 2.361126 2.084636 2.128079 2.383257 1.397605 3.163087 1.524256 1.633514 1.760081 1.737874 1.532054 1.377191 1.741084 1.478676 1.540933 1.722899 1.309821 1.308263 1.484575 1.072658 1.295734 1.357676 1.382153 1.156739 1.896778 1.583408 1.310650 1.779295 1.401747 1.242409 1.303374 1.415397 1.329482 1.494230 1.470174 1.336867 1.638188 1.447324 1.372202 1.337997 1.332233 1.904628 1.874538 2.354987 2.417725 2.499996 2.121789 2.322366 2.013088 2.349506 2.496399 2.674861 2.115157 2.328569 1.259971 1.564523 1.463652 1.372398 1.835536 1.162790 1.524851 1.188759 1.398826 1.420992 1.275569 1.423860 1.168508 1.400223 1.463019 1.222560 1.421640 1.099576 1.327436 1.253288 1.194206 1.424588 1.601344 1.511967 1.187648 1.453967 1.494590 1.454481 1.841608 1.619870 1.534120 1.585776 1.362080 1.556637 1.560050 1.499526 1.535313 1.732545 1.577926 1.556845 1.840736 1.961469 1.617323 2.365781 1.824843 1.875401 2.278381 1.985685 1.825962 2.041423 2.396215 2.322222 2.461134 1.942970 2.508299 2.297791 2.136252 1.816878 2.243750 1.982177 2.922617 2.225313 2.122112 2.244460 2.526843 2.172793 2.291172 2.092440 2.472024 2.524132 2.569671 2.820247 2.293475 2.387432 2.637077 2.689819 2.695123 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74386 1.22398 0.97479 1.01081 1.09545 0.91375 1.78640 1.79804 1.80235 0.22877 0.22759 0.22735 0.71385 0.86474 0.91816 0.62851 0.82697 0.93810 0.74386 1.22399 0.97462 1.01157 1.08962 0.92258 1.80273 1.79902 1.78490 0.22742 0.22788 0.22919 0.92156 0.87267 0.69112 0.96302 0.89298 0.59738 1.13251 0.85919 0.97352 0.85238 1.04763 1.23542 1.09695 0.25836 0.40737 0.38732 1.13253 0.85914 0.97367 0.87453 1.30831 1.03395 1.03183 0.42186 0.21347 0.37952 1.15919 0.83100 0.81716 0.72011 0.98625 0.97960 1.11999 0.13275 0.14850 0.32717 1.15927 0.83093 0.81995 0.75210 0.94948 0.94792 1.15303 0.08474 0.06979 0.40275 1.17452 0.81392 0.74450 0.47978 0.73645 0.83540 0.91763 -0.04245 -0.04680 0.01301 1.17437 0.81398 0.72666 0.47521 0.83981 0.85856 0.87067 0.00138 -0.03706 -0.04673 1.17429 0.81414 0.72827 0.66660 0.94430 0.77400 0.92881 0.16769 0.05666 0.21471 1.17433 0.81410 0.72822 0.68800 0.93680 0.76256 0.93238 0.15645 0.05517 0.21206 1.17427 0.81416 0.72519 0.65114 0.88004 0.89642 0.89376 0.06416 0.19857 0.16173 1.17422 0.81417 0.72220 0.66335 0.86629 0.88611 0.93988 0.08263 0.13525 0.26769 1.17458 0.81411 0.79140 0.24569 0.83693 0.88065 0.75574 0.07331 0.11429 0.14565 1.17423 0.81427 0.72475 0.69603 0.94299 0.91935 0.85537 0.23640 0.21793 0.12580 1.17425 0.81426 0.72245 0.72109 0.92619 0.87203 0.91034 0.23447 0.14823 0.20486 1.17424 0.81426 0.72270 0.71120 0.92577 0.93159 0.85416 0.21079 0.23566 0.12439 1.17449 0.81421 0.78623 0.20144 0.86142 0.86780 0.76780 -0.01701 -0.00307 0.15556 1.17462 0.81378 0.71493 1.01384 0.81031 0.89571 0.78715 0.15900 0.22967 0.17133 0.51356 0.26588 0.50603 0.22093 0.51567 0.24048 0.51284 0.25801 0.51217 0.21610 0.51241 0.24348 0.50816 0.24658 0.50876 0.23314 0.51170 0.27302 0.50904 0.25551 0.50658 0.22710 0.51047 0.28107 0.50897 0.26111 0.50957 0.27193 0.50954 0.25351 0.51001 0.27767 0.50965 0.27074 0.50837 0.15430 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 Cl Cl O O N N 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 0.076522 0.023875 -0.250655 -0.228814 -0.221717 -0.169964 0.374045 0.323139 -0.469465 -0.460074 -0.459441 -0.551787 0.167649 -0.707104 -0.728179 -0.704764 0.391121 -0.770335 0.220553 0.273039 0.243848 0.229145 0.271735 0.244116 0.245261 0.258101 0.215280 0.235454 0.266322 0.208458 0.229915 0.218504 0.236948 0.212324 0.219613 0.337334 0.00000 -1.05719454e-01 1.12401060e+00 -1.25569508e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2687 2.8569 -3.1917 4.2920 -151.3533 -116.1170 -119.6319 -7.7865 -1.0304 -2.4318 -22.3192 12.9170 9.4022 -7.7865 -1.0304 -2.4318 93.7296 -17.4237 -38.9204 79.6492 11.8713 -48.4410 51.8082 -11.6433 -11.7965 3.3345 -5056.7472 -1967.6916 -827.5726 -7.8187 69.4438 -69.6651 -37.5171 116.8349 -52.9610 -1062.5203 -917.6922 -460.7663 -20.2650 46.5870 -11.6781 0 -1647.0598879 8.232E-9 3.581E-5 -16.5937919,9.6035099,6.990282,-5.7890739,-0.7660519,-1.8079818 C01 [X(C12H18Cl2N2O2)] -0.1057195 1.1240106 -1.2556951 @ 0.000036369 -0.000007957 -0.000000635 0.000001389 -0.000008983 -0.000027524 0.000094333 0.000005912 -0.000039939 -0.000042909 0.000015279 -0.000007843 -0.000055478 -0.000009389 -0.000070924 -0.000008247 0.000004935 -0.000026741 0.000025032 -0.000057305 0.000017194 -0.000034548 -0.000009986 0.000005713 0.000034826 -0.000000349 -0.000025603 0.000003310 0.000064033 -0.000040678 0.000030649 -0.000027093 0.000051342 -0.000021230 -0.000018060 -0.000063606 -0.000137184 0.000026905 0.000112042 -0.000001667 -0.000017490 -0.000037228 -0.000022982 0.000015396 -0.000026652 -0.000005032 0.000010406 0.000014712 0.000127064 -0.000081168 0.000089003 -0.000078796 0.000074624 0.000089168 -0.000006265 0.000006926 0.000008966 0.000002557 0.000008779 -0.000006022 0.000010579 -0.000019242 0.000004844 0.000009337 0.000014852 0.000003149 -0.000002507 -0.000003275 -0.000004278 -0.000002361 0.000015912 -0.000007493 -0.000005335 -0.000011388 0.000010911 0.000007769 0.000014890 -0.000007689 0.000002735 0.000001233 0.000021659 -0.000023087 0.000004151 0.000002514 0.000022540 -0.000010708 0.000014017 -0.000004674 -0.000002502 0.000005525 -0.000002317 -0.000014000 -0.000013457 0.000007707 -0.000005604 -0.000009620 0.000005503 0.000015762 -0.000003829 0.000016161 -0.000003993 -0.000009082 -0.000008999 0.000000077 -0.000012744 0.000025760 0.000008423 -0.000009169 275.04659999999984 AuxInfo=1/0/N:15,16,14,12,11,9,10,13,18,17,8,7,1,2,5,6,3,4/E:(1,2)(13,14)/CRV:8.3,10.3,17.1,18.1/rA:36ClClO1O1NNCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s5s8;s6s8;s7;s11;s3s5s12;s7;s8;s8;s4s6;s1s2s17;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000115203 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H18Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.04659999999984 0 1 AuxInfo=1/0/N:15,16,14,12,11,9,10,13,18,17,8,7,1,2,5,6,3,4/E:(1,2)(13,14)/CRV:8.3,10.3,17.1,18.1/rA:36ClClO1O1NNCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s5s8;s6s8;s7;s11;s3s5s12;s7;s8;s8;s4s6;s1s2s17;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19141.inp" -scrdir="/scratch/" chk=000115203-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000115203 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 35 35 16 16 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000272 0.000076 0.050911 0.012287 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.090608e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1730.6032533748 232 528 232 77 77 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 36 36 36 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 0 275.04659999999984 AuxInfo=1/0/N:15,16,14,12,11,9,10,13,18,17,8,7,1,2,5,6,3,4/E:(1,2)(13,14)/CRV:8.3,10.3,17.1,18.1/rA:36ClClO1O1NNCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s5s8;s6s8;s7;s11;s3s5s12;s7;s8;s8;s4s6;s1s2s17;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.057269 0.000000 8.618392 7.143744 0.000000 2.935975 3.690422 6.172285 0.000000 6.492463 5.385972 2.354111 4.200292 0.000000 4.086545 3.338052 4.667306 2.338422 2.440746 0.000000 5.258823 4.719567 3.623690 2.791134 1.478794 1.522830 0.000000 6.129706 4.420031 4.068980 4.894120 2.456654 2.562188 3.042538 0.000000 6.933953 5.591011 2.915870 5.106355 1.461147 2.929173 2.574048 1.550657 0.000000 4.675584 3.504688 4.972783 3.685740 2.825866 1.495347 2.580383 1.554693 2.500114 0.000000 5.575264 5.050251 3.656523 2.772450 2.366700 2.572963 1.567499 4.242468 3.764073 3.884533 0.000000 7.100755 6.263407 2.512853 4.318691 2.356664 3.740818 2.470781 4.637058 3.769929 4.763490 1.547190 0.000000 7.461954 6.241935 1.261456 4.933217 1.396826 3.578004 2.421875 3.587119 2.512431 4.139324 2.431942 1.528991 0.000000 5.563161 5.749081 4.508348 3.181084 2.506367 2.499705 1.550154 3.964724 3.284007 3.307548 2.595447 3.356752 3.399380 0.000000 6.970266 5.270189 5.165635 6.172373 3.809649 3.874754 4.442541 1.546501 2.529761 2.511470 5.750909 6.090458 4.907129 5.075452 0.000000 6.395002 4.061199 4.014147 5.220663 3.002820 3.131277 3.653964 1.547244 2.548599 2.552948 4.372732 4.647559 3.687279 4.944131 2.539461 0.000000 2.803780 2.823164 5.839687 1.263985 3.703923 1.389975 2.481634 3.831692 4.317940 2.528776 2.992434 4.449894 4.674172 3.125698 5.027186 4.207954 0.000000 1.839065 1.891343 7.060480 2.446514 4.929098 2.503257 3.901256 4.313939 5.221590 2.913637 4.482054 5.899221 5.983109 4.491509 5.195793 4.582642 1.554047 0.000000 7.159358 6.193287 3.620564 5.403014 2.126568 3.330759 2.927957 2.193727 1.110466 2.789446 4.303233 4.372228 3.216900 3.087472 2.694825 3.508903 4.651700 5.537519 0.000000 7.943646 6.356305 2.431646 6.064390 2.072516 3.925811 3.454408 2.212177 1.104671 3.484704 4.388216 4.026517 2.547516 4.204814 2.875275 2.759984 5.309610 6.199138 1.793057 0.000000 4.241971 2.733340 5.828769 3.942040 3.802534 2.124723 3.489685 2.157979 3.448532 1.101165 4.600681 5.583156 5.030306 4.273437 2.769364 2.706806 2.681097 2.454356 3.799136 4.320974 0.000000 4.898338 4.305088 5.495107 4.046588 3.278282 2.135610 2.961943 2.183223 2.788077 1.112628 4.442326 5.314392 4.671314 3.146182 2.646037 3.502664 2.996341 3.333515 2.616807 3.822810 1.793934 0.000000 5.430691 5.486755 4.573982 2.501398 3.287376 3.131411 2.214830 5.144586 4.659697 4.554441 1.097305 2.231639 3.365179 2.661714 6.610995 5.386265 3.157077 4.670350 5.032540 5.351066 5.237041 4.963312 0.000000 5.182352 4.310476 4.068871 2.653554 2.887352 2.582132 2.188127 4.271396 4.141098 3.891370 1.102858 2.188126 2.952346 3.462083 5.810465 4.065789 2.783875 4.084596 4.852249 4.731016 4.377984 4.656093 1.774942 0.000000 7.716835 7.198612 2.935428 4.826718 2.978481 4.460426 3.024088 5.407984 4.337605 5.489030 2.219805 1.106330 2.156760 3.420894 6.785253 5.608616 5.116440 6.634707 4.723432 4.568768 6.391999 5.870086 2.469575 3.078297 0.000000 7.584179 6.528114 2.791787 4.884274 3.208966 4.464757 3.397097 5.270999 4.537703 5.492145 2.229019 1.101575 2.171874 4.416278 6.741313 4.969799 5.062803 6.427839 5.274154 4.640507 6.195480 6.173147 2.838453 2.418868 1.777445 0.000000 5.827117 5.976092 4.851444 3.876521 2.786977 2.770900 2.209557 3.690047 3.048120 3.065568 3.558041 4.208997 3.897154 1.105019 4.514116 4.937868 3.544480 4.665170 2.522788 4.011527 4.061449 2.572386 3.745634 4.334782 4.292978 5.281689 0.000000 6.547104 6.723734 4.268261 3.975628 2.765681 3.462091 2.186001 4.668234 3.671816 4.268289 2.790399 3.106624 3.264171 1.104001 5.771730 5.584143 4.106188 5.539752 3.433635 4.394043 5.281729 4.122379 2.750532 3.835564 2.826691 4.189196 1.787693 0.000000 4.901846 5.639291 5.471275 2.589134 3.451051 2.737986 2.184396 4.700628 4.262152 3.733616 2.883852 3.950293 4.293211 1.102661 5.803114 5.615742 2.839695 4.159802 4.082733 5.233904 4.528100 3.535152 2.575196 3.631467 3.986190 4.927724 1.797575 1.793142 0.000000 7.123373 5.860646 5.588572 6.343838 4.082624 4.130334 4.601684 2.210079 2.771588 2.767256 6.057974 6.434987 5.277457 4.889687 1.106878 3.516464 5.248569 5.451570 2.469322 3.236891 3.169248 2.431458 6.809945 6.278840 6.990204 7.214399 4.125387 5.566874 5.601247 0.000000 7.998794 6.097784 5.024760 7.057308 4.171180 4.724669 5.086294 2.190874 2.798079 3.485544 6.289748 6.380704 5.041455 5.778316 1.104987 2.780001 5.952018 6.196119 3.041103 2.700291 3.771310 3.682657 7.226463 6.357355 7.063304 6.949705 5.245482 6.334401 6.612010 1.787890 0.000000 6.723233 4.868371 6.067639 6.386241 4.640170 4.213338 5.080572 2.201642 3.504517 2.772133 6.334799 6.832492 5.753105 5.775069 1.105923 2.799571 5.159633 4.996725 3.725291 3.886560 2.575109 2.976718 7.168986 6.239823 7.605023 7.421193 5.239202 6.582364 6.366076 1.791327 1.783423 0.000000 6.092001 3.822906 3.629431 4.619897 2.689188 2.822129 3.182808 2.206432 2.811421 2.813930 3.550197 3.840553 3.141832 4.648738 3.512193 1.103606 3.782599 4.371329 3.856608 3.078045 3.048918 3.859455 4.579789 3.103940 4.879511 4.042034 4.889177 5.229074 5.253248 4.382521 3.803379 3.814337 0.000000 6.123345 3.499435 5.098548 5.462099 3.991382 3.533949 4.398500 2.197832 3.515728 2.814657 5.094649 5.559445 4.732727 5.664082 2.785620 1.105512 4.357519 4.351797 4.361180 3.794071 2.511032 3.777232 6.041050 4.627337 6.557560 5.825085 5.621166 6.420732 6.200573 3.813555 3.121956 2.589576 1.785298 0.000000 7.497889 5.083537 3.788150 6.221998 3.420023 4.121483 4.388987 2.191860 2.801229 3.516114 5.024144 4.978698 3.822485 5.645837 2.795141 1.104890 5.264008 5.687453 3.777856 2.558917 3.732693 4.346430 6.092314 4.776639 5.901621 5.200511 5.605512 6.142291 6.431760 3.811175 2.579326 3.162034 1.785823 1.790801 0.000000 2.384922 2.422753 7.347458 3.267103 5.130127 2.787937 4.241365 4.110515 5.135123 2.660029 5.127990 6.466521 6.334997 4.655596 4.695264 4.618402 2.244892 1.097011 5.301729 6.134185 2.057915 2.820129 5.379537 4.865119 7.169218 7.092842 4.566106 5.753129 4.406094 4.823261 5.756277 4.398445 4.664654 4.323757 5.698295 0.000000 C12H18Cl2N2O2 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 0 275.04659999999984 AuxInfo=1/0/N:15,16,14,12,11,9,10,13,18,17,8,7,1,2,5,6,3,4/E:(1,2)(13,14)/CRV:8.3,10.3,17.1,18.1/rA:36ClClO1O1NNCCCCCCC3CCCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s5s8;s6s8;s7;s11;s3s5s12;s7;s8;s8;s4s6;s1s2s17;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5318739 0.2427799 0.2011096 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= 11628 NPrTT= 57046 LenC2= 10547 LenP2D= 33862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.20D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1646.63231301466 -1645.25345313098 1.378859883677 -1646.44515628024 -1.191703149258 -1647.01316087656 -0.568004596317 -1647.00516026893 0.008000607628 -1647.04280175091 -0.037641481981 -1647.05861724628 -0.015815495377 -1647.05943474948 -0.000817503195 -1647.05949146043 -0.000056710947 -1647.05950566587 -0.000014205440 -1647.05950765566 -0.000001989788 -1647.05991259249 -0.000404936836 -1647.05991308252 -0.000000490027 -1647.05991294505 0.000000137470 -1647.05991312532 -0.000000180269 -1647.05991314988 -0.000000024561 -1647.05991315106 -0.000000001184 -1647.05991315122 -0.000000000155 -1647.05991315120 0.000000000020 -1647.05991315124 -0.000000000042 -1647.05991315 20 1.640943693656e+03 -7.341373319737e+03 2.322766459555e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605113. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 2.33D+02 6.24D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 9.43D+01 2.41D+00. 108 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 2.64D-01 7.51D-02. 108 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 2.46D-04 2.51D-03. 69 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 4.39D-08 1.99D-05. 6 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 3.62D-12 1.50D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 1.10D-15 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.02D-14 Solved reduced A of dimension 510 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.736 -8.602 165.308 8.505 -0.951 134.065 309.567 -37.794 289.750 25.127 -9.242 237.867 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3269.800S 2017-08-29T04:52:43.000+02:00 -100.72100 -100.71781 -18.76048 -18.73738 -14.06176 -14.03956 -10.03601 -10.03216 -10.00919 -10.00179 -9.96232 -9.94474 -9.94151 -9.91288 -9.91218 -9.90685 -9.90624 -9.89348 -9.19947 -9.19649 -7.02575 -7.02315 -7.01165 -7.01099 -7.00851 -7.00748 -0.97956 -0.95396 -0.90376 -0.85620 -0.82708 -0.78044 -0.75889 -0.72663 -0.70302 -0.66059 -0.64595 -0.63747 -0.63447 -0.61128 -0.57116 -0.52881 -0.52161 -0.48966 -0.48557 -0.46732 -0.44723 -0.44508 -0.43436 -0.42161 -0.41733 -0.40988 -0.40172 -0.38764 -0.38199 -0.38177 -0.37364 -0.36993 -0.35269 -0.34817 -0.34787 -0.34601 -0.34103 -0.33615 -0.32436 -0.31559 -0.31418 -0.30954 -0.29859 -0.29519 -0.28800 -0.27385 -0.27273 -0.23657 -0.22692 -0.21688 -0.20648 -0.09595 -0.05325 -0.02658 -0.00966 0.03941 0.06069 0.06247 0.07159 0.08318 0.08973 0.09315 0.09890 0.10289 0.10667 0.10742 0.12028 0.12304 0.12647 0.13724 0.13963 0.14376 0.14753 0.15249 0.15968 0.16703 0.17809 0.18044 0.18781 0.19114 0.19477 0.20430 0.20650 0.21153 0.22003 0.22359 0.23605 0.24906 0.25193 0.25927 0.26255 0.27699 0.28631 0.29424 0.29946 0.30644 0.31361 0.33161 0.33498 0.34249 0.34694 0.35788 0.36233 0.36869 0.37806 0.38359 0.39104 0.39333 0.39733 0.41198 0.42360 0.43073 0.44321 0.45528 0.47386 0.47721 0.49381 0.50578 0.51180 0.52123 0.54457 0.55172 0.56154 0.57007 0.57323 0.58775 0.59625 0.64609 0.65658 0.68147 0.69011 0.69772 0.71141 0.71735 0.72457 0.74436 0.78071 0.79486 0.80739 0.81476 0.84861 0.86310 0.86520 0.88092 0.88555 0.90309 0.91823 0.94041 0.96169 0.97134 0.97936 1.00004 1.00708 1.04793 1.05499 1.06164 1.06920 1.07530 1.08455 1.10671 1.11196 1.12827 1.13089 1.15162 1.16241 1.16926 1.18105 1.20767 1.22604 1.24167 1.26489 1.28167 1.30193 1.30974 1.41419 1.45146 1.52897 1.56118 1.69076 1.69820 5.86522 5.88011 5.88864 5.88947 5.91015 5.91550 8.64597 8.72186 22.36679 22.42554 22.47632 22.52471 22.53439 22.59418 22.60158 22.60913 22.63370 22.64563 22.66728 22.69013 31.51843 31.53074 41.54965 41.56176 217.52072 217.60544 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 Cl Cl O O N N 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 0.076503 0.023850 -0.250683 -0.228840 -0.221727 -0.169947 0.373690 0.323009 -0.469244 -0.460082 -0.459420 -0.551848 0.167712 -0.706918 -0.728196 -0.704665 0.391235 -0.770324 0.220522 0.273018 0.243825 0.229195 0.271768 0.244121 0.245282 0.258105 0.215249 0.235447 0.266303 0.208475 0.229939 0.218515 0.236919 0.212294 0.219589 0.337329 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 Cl Cl O O N N C C C C C C C C C C C C 0.076503 0.023850 -0.250683 -0.228840 -0.221727 -0.169947 0.373690 0.323009 0.024296 0.012938 0.056469 -0.048461 0.167712 0.010081 -0.071268 -0.035863 0.391235 -0.432995 0.00000 -1.79613693e-04 1.01403423e+00 1.35017960e+00 1.86735766e+02 -8.60193693e+00 1.65307850e+02 8.50460212e+00 -9.50523614e-01 1.34064937e+02 -5.9631 -0.0012 0.0001 0.0022 4.3100 12.7578 36.6301 41.7006 77.1531 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.4124 41.6987 77.1436 84.3581 90.9913 122.4623 152.9405 168.5806 171.2521 191.6358 198.0711 222.0839 226.0535 247.9440 252.4235 278.2094 294.8852 300.8338 316.9451 339.6096 372.9450 381.4395 402.5601 443.9476 467.9400 499.2819 531.5631 552.6810 560.9550 588.9760 633.8676 665.9483 712.7935 741.7754 761.4795 775.7080 796.7709 819.4722 891.0895 903.0799 914.3026 919.3901 941.1528 943.0715 954.3168 984.1630 1013.7850 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1.5849 1.7743 1.7155 1.5000 1.2331 1.2504 2.6237 1.2241 1.0770 1.0815 1.0649 1.0480 1.0611 1.0840 1.0757 1.0634 1.0617 1.0648 9.8376 11.1388 1.0687 1.0656 1.0361 1.0364 1.0355 1.0658 1.0674 1.0954 1.0988 1.0946 1.0990 1.0982 1.0997 1.0989 1.0966 1.1005 1.0879 1.1000 0.0069 0.0098 0.0132 0.0214 0.0263 0.0431 0.0315 0.0206 0.0745 0.0722 0.0973 0.0507 0.0523 0.0605 0.0546 0.1692 0.4424 0.1722 0.2141 0.2001 0.2797 0.3715 0.1964 0.3038 0.4007 0.6208 0.7726 1.0450 0.5556 1.0396 1.3829 1.4957 1.3141 2.4069 2.2534 1.1656 0.8862 0.9577 0.7925 1.1745 1.1086 1.0761 0.7732 1.0026 0.9731 1.0377 1.2418 0.8789 1.4363 1.3360 1.4971 3.2253 1.6849 1.1322 1.7930 1.5236 1.6955 1.6604 1.6073 1.1375 2.7802 1.3561 1.9053 2.2023 1.5952 1.8516 1.8213 1.6530 1.3793 1.4016 2.9739 1.4177 1.3335 1.3493 1.3358 1.3239 1.3444 1.3814 1.3777 1.3760 1.3754 1.3876 14.7257 17.7624 5.4208 5.4962 5.3940 5.4437 5.4544 5.7001 5.8316 6.0384 6.0831 6.0967 6.1261 6.1456 6.1643 6.1876 6.1769 6.2512 6.2282 6.3774 0.6481 0.3011 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