Gaussian 09 GINC-KIMIK2024 CBGUSER 000256869 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 343.12209999999976 0 1 AuxInfo=1/0/N:24,22,23,20,21,14,15,10,11,9,16,17,13,7,8,18,12,6,19,1,2,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,24.1/rA:46ClClO1NNC3CCCC3C3C3CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;;s6;s6;;s5s9;s10s12;s11s12;s1s7;s2s8;s9;s3s5s12;s18;s18;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s15;s16;s16;s17;s17;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23100.inp" -scrdir="/scratch/" chk=000256869.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256869 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 16 17 19 6 7 8 13 19 41 10 11 16 25 26 17 27 28 13 18 29 30 14 31 15 32 14 15 19 33 34 35 36 37 38 39 40 20 21 22 42 23 43 24 44 24 45 46 1.7911 1.7915 1.2238 1.3971 1.4797 1.4801 1.4795 1.3994 1.0142 1.421 1.4211 1.5302 1.118 1.1182 1.5299 1.1184 1.118 1.5408 1.5028 1.1107 1.1097 1.3895 1.0853 1.3876 1.0859 1.4016 1.4067 1.4875 1.1187 1.1125 1.0921 1.0952 1.1086 1.1062 1.1063 1.1085 1.4041 1.4034 1.3968 1.088 1.3976 1.0882 1.399 1.0891 1.3981 1.0887 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 6 7 13 13 19 4 4 10 4 4 4 16 16 25 4 4 4 17 17 27 13 13 13 18 18 29 6 6 14 6 6 15 14 14 15 5 5 5 9 9 33 10 10 12 11 11 12 1 1 1 7 7 37 2 2 2 8 8 39 9 9 20 3 3 5 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 4 4 4 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 8 8 19 41 41 10 11 11 16 25 26 25 26 26 17 27 28 27 28 28 18 29 30 29 30 30 14 31 31 15 32 32 15 19 19 9 33 34 33 34 34 12 35 35 12 36 36 7 37 38 37 38 38 8 39 40 39 40 40 20 21 21 5 12 12 22 42 42 23 43 43 24 44 44 24 45 45 23 46 46 121.7867 121.7248 116.4823 120.8114 116.1243 121.8637 120.6423 120.5999 118.7578 112.0192 109.7108 109.4453 109.4829 110.6221 105.3439 111.8563 109.7987 109.5407 109.4624 110.6038 105.3756 111.9613 109.4324 109.0908 110.9259 110.3521 104.822 120.1404 120.7165 119.1427 120.0697 120.7936 119.1298 119.0907 123.0854 117.7846 111.8468 108.9653 108.501 109.5485 110.472 107.3894 120.9424 119.0016 120.0521 120.9803 120.1095 118.9098 110.0169 107.3379 107.2242 112.1918 111.4261 108.4347 109.9715 107.2514 107.3455 111.4173 112.2062 108.4415 120.2347 120.2532 119.5093 120.3026 123.5709 116.0446 120.1153 120.004 119.8805 120.1256 119.9654 119.9064 120.2559 119.8387 119.9053 120.244 119.8378 119.9178 119.7496 120.0919 120.1582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 19 19 19 41 41 41 13 13 41 41 4 4 11 11 4 4 10 10 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 18 18 18 29 29 29 30 30 30 13 13 29 29 30 30 6 6 31 31 6 6 32 32 15 15 19 19 14 14 19 19 14 14 15 15 9 9 21 21 9 9 20 20 18 18 42 42 18 18 43 43 20 20 44 44 21 21 45 45 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 19 19 19 19 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 10 11 10 11 16 25 26 16 25 26 17 27 28 17 27 28 9 33 34 9 33 34 3 12 3 12 14 31 14 31 15 32 15 32 1 37 38 1 37 38 1 37 38 2 39 40 2 39 40 2 39 40 5 33 34 5 33 34 5 33 34 20 21 20 21 20 21 12 35 12 35 12 36 12 36 10 35 10 35 11 36 11 36 3 5 3 5 22 42 22 42 23 43 23 43 24 44 24 44 24 45 24 45 23 46 23 46 22 46 22 46 -0.6975 179.32 -179.754 0.2634 -83.083 38.7231 153.8464 96.0204 -142.1734 -27.0501 -83.6468 38.0852 153.3495 97.2491 -141.0189 -25.7546 -102.2329 19.0298 135.6602 65.4744 -173.2629 -56.6325 -8.9398 174.2341 -175.9326 7.2412 -179.2715 0.4805 0.7114 -179.5366 179.7424 -1.2261 -0.2405 178.791 -79.8621 39.5541 161.354 158.2013 -82.3826 39.4174 42.5411 161.9572 -76.2429 -78.5367 162.6804 40.8677 159.5382 40.7553 -81.0574 43.862 -74.9209 163.2664 -63.5033 175.5718 57.4671 59.9068 -61.0181 -179.1228 174.0588 53.1339 -64.9708 -78.8146 100.5774 158.621 -21.987 42.9018 -137.7061 -0.0148 -179.2972 -179.7707 0.9469 -0.9329 178.8312 -179.9804 -0.2164 -1.144 178.1309 -178.8103 0.4646 1.6242 -178.1427 179.4141 -0.3528 143.4875 -39.8014 -34.2074 142.5038 179.4754 -0.6644 0.0788 179.939 -179.5572 1.0328 -0.1608 -179.5707 -0.0245 179.884 -179.8848 0.0237 0.189 -179.5986 179.5993 -0.1883 0.0513 179.858 -179.8572 -0.0504 -0.1335 -179.9401 179.6538 -0.1528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 276 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 46 46 46 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= 19306 NPrTT= 95834 LenC2= 15199 LenP2D= 45886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.91D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00285 0.00315 0.00387 0.00399 0.00864 0.00919 0.00981 0.01012 0.01085 0.01519 0.01697 0.01753 0.01864 0.01973 0.01989 0.02050 0.02076 0.02082 0.02097 0.02104 0.02108 0.02116 0.02119 0.02120 0.02154 0.02176 0.02184 0.02472 0.02982 0.04111 0.04197 0.04586 0.04817 0.04990 0.05267 0.05342 0.05413 0.05492 0.05546 0.05605 0.05678 0.05869 0.09270 0.09416 0.09641 0.09701 0.12738 0.12859 0.13213 0.13466 0.15130 0.15805 0.15961 0.15989 0.15999 0.15999 0.16000 0.16001 0.16009 0.16016 0.16027 0.16086 0.16106 0.16125 0.20537 0.21878 0.21962 0.21994 0.22000 0.22011 0.22026 0.22121 0.22400 0.22999 0.23146 0.23380 0.23504 0.24218 0.24894 0.25004 0.25078 0.25567 0.26411 0.26811 0.27070 0.28528 0.29611 0.29965 0.31057 0.31735 0.31758 0.31941 0.31980 0.32196 0.32298 0.32392 0.32531 0.32636 0.32833 0.32939 0.33006 0.33035 0.34014 0.34228 0.34590 0.34731 0.34767 0.34931 0.34975 0.35045 0.35068 0.35153 0.35347 0.35470 0.36595 0.40515 0.41348 0.41596 0.41684 0.43853 0.44257 0.45271 0.45383 0.45493 0.45803 0.45918 0.46052 0.46936 0.48908 0.49916 0.89362 RFO step: Lambda=-6.94579575D-08. 1 2 3 0.00198884 0.00000249 0.00000000 0.00000147 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.58066 3.58075 2.41083 2.65509 2.77798 2.77927 2.77112 2.62667 1.92793 2.70681 2.70862 2.90172 2.09616 2.08344 2.90257 2.09580 2.08299 2.94438 2.87577 2.08848 2.09234 2.65669 2.06628 2.64973 2.06633 2.68184 2.68011 2.83678 2.08536 2.09369 2.07406 2.06961 2.07733 2.08123 2.08098 2.07699 2.68396 2.68378 2.66990 2.07401 2.67341 2.07326 2.67396 2.07115 2.67192 2.07149 2.07065 2.11377 2.11381 2.05539 2.13693 2.05414 2.09210 2.12109 2.12144 2.04065 1.99966 1.92042 1.89737 1.88366 1.91090 1.84564 1.99875 1.92288 1.89444 1.88422 1.91115 1.84638 1.96530 1.88887 1.87601 1.92942 1.92483 1.87634 2.11538 2.10800 2.05980 2.11424 2.10686 2.06208 2.04916 2.17954 2.05439 1.96696 1.85795 1.91419 1.92203 1.91011 1.89068 2.12116 2.04862 2.11296 2.12531 2.10540 2.05248 1.93299 1.83197 1.83516 1.97118 1.94665 1.93773 1.93075 1.83695 1.83277 1.94630 1.97159 1.93743 2.10726 2.11021 2.06501 2.12149 2.12409 2.03751 2.11132 2.08282 2.08901 2.11033 2.08087 2.09184 2.09705 2.09246 2.09366 2.09700 2.09176 2.09438 2.08565 2.09824 2.09926 -0.00424 3.13397 3.11473 -0.03024 -1.38837 0.73742 2.75103 1.77511 -2.38228 -0.36867 -1.34608 0.78167 2.79586 1.77362 -2.38182 -0.36763 -1.99859 0.11017 2.15199 1.13730 -3.03712 -0.99530 -0.05917 3.09742 3.08825 -0.03835 -3.11965 0.02478 0.02517 -3.11358 3.13014 -0.01426 -0.01468 3.12410 -1.20075 0.84828 3.04496 2.93669 -1.29746 0.89922 0.93571 2.98474 -1.10176 -1.17528 3.06985 0.87352 2.95918 0.92113 -1.27520 0.95689 -1.08116 3.00570 -1.04650 -3.11822 1.08839 1.09158 -0.98013 -3.05671 3.11329 1.04157 -1.03500 -1.42067 1.67990 2.74741 -0.43521 0.67477 -2.50785 -0.00946 -3.11940 3.12936 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-0.00002 0.00009 0.00002 0.00004 -0.00003 0.00012 0.00002 -0.00002 -0.00013 -0.00015 -0.00008 -0.00001 0.00006 0.00082 0.00066 0.00068 0.00051 0.00007 0.00009 0.00006 0.00009 -0.00006 -0.00020 -0.00006 -0.00020 0.00000 -0.00001 -0.00003 -0.00004 0.00000 -0.00004 0.00014 0.00010 -0.00006 0.00001 -0.00005 0.00002 0.00006 -0.00001 0.00010 0.00004 0.00013 0.00016 -0.00007 0.00000 0.00002 -0.00002 0.00008 0.00005 0.00000 0.00005 -0.00008 -0.00009 0.00002 0.00000 -0.00010 0.00005 0.00000 -0.00008 0.00000 0.00000 0.00004 -0.00002 -0.00003 0.00004 0.00000 -0.00002 0.00000 -0.00009 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00005 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00026 -0.00012 -0.00013 -0.00002 -0.00024 0.00025 0.00011 -0.00017 0.00006 0.00027 -0.00006 -0.00009 -0.00012 0.00001 -0.00004 0.00006 -0.00007 0.00006 -0.00009 0.00004 -0.00001 -0.00003 0.00002 0.00009 0.00003 0.00004 -0.00016 -0.00004 0.00000 0.00003 -0.00004 0.00003 0.00001 0.00002 -0.00006 0.00004 -0.00009 0.00005 0.00000 0.00013 -0.00003 -0.00007 0.00000 0.00008 -0.00008 0.00000 -0.00001 0.00001 0.00016 -0.00007 -0.00010 0.00017 -0.00017 0.00000 0.00005 -0.00006 -0.00006 -0.00006 0.00012 0.00000 -0.00010 0.00007 0.00003 -0.00003 0.00010 -0.00006 -0.00003 0.00005 -0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00045 0.00061 0.00092 0.00108 -0.00011 -0.00012 -0.00024 -0.00057 -0.00057 -0.00070 -0.00061 -0.00074 -0.00075 -0.00015 -0.00028 -0.00029 -0.00098 -0.00083 -0.00088 -0.00108 -0.00094 -0.00099 -0.00004 -0.00002 0.00007 0.00009 0.00013 0.00022 -0.00002 0.00007 -0.00007 0.00006 0.00008 0.00021 0.00020 0.00033 0.00032 0.00018 0.00031 0.00030 0.00028 0.00041 0.00041 0.00019 0.00027 0.00023 0.00031 0.00039 0.00034 0.00034 0.00042 0.00038 -0.00009 -0.00019 -0.00017 -0.00006 -0.00016 -0.00014 -0.00019 -0.00028 -0.00027 0.00291 0.00294 0.00288 0.00291 0.00303 0.00307 -0.00009 0.00000 -0.00018 -0.00009 -0.00003 -0.00010 -0.00015 -0.00022 0.00014 0.00005 0.00012 0.00002 -0.00008 -0.00002 -0.00006 0.00000 -0.00041 -0.00043 -0.00043 -0.00045 0.00011 0.00015 0.00008 0.00012 -0.00011 -0.00024 -0.00008 -0.00021 -0.00001 -0.00001 -0.00004 -0.00005 0.00001 -0.00002 0.00014 0.00012 -0.00007 -0.00001 -0.00007 0.00000 0.00007 0.00001 0.00009 0.00003 3.58078 3.58091 2.41076 2.65509 2.77800 2.77925 2.77121 2.62672 1.92794 2.70687 2.70855 2.90164 2.09618 2.08344 2.90247 2.09586 2.08299 2.94430 2.87577 2.08848 2.09237 2.65666 2.06625 2.64976 2.06632 2.68182 2.68011 2.83669 2.08537 2.09372 2.07406 2.06960 2.07732 2.08125 2.08099 2.07699 2.68397 2.68373 2.66989 2.07400 2.67344 2.07323 2.67396 2.07115 2.67190 2.07149 2.07065 2.11403 2.11369 2.05527 2.13692 2.05391 2.09235 2.12121 2.12127 2.04071 1.99992 1.92037 1.89728 1.88354 1.91091 1.84560 1.99881 1.92281 1.89450 1.88412 1.91119 1.84638 1.96527 1.88889 1.87610 1.92945 1.92488 1.87619 2.11534 2.10801 2.05984 2.11421 2.10689 2.06209 2.04918 2.17948 2.05443 1.96687 1.85800 1.91419 1.92217 1.91009 1.89061 2.12116 2.04870 2.11288 2.12531 2.10539 2.05249 1.93315 1.83190 1.83507 1.97135 1.94648 1.93773 1.93080 1.83689 1.83271 1.94624 1.97171 1.93743 2.10717 2.11028 2.06504 2.12146 2.12419 2.03744 2.11129 2.08286 2.08899 2.11032 2.08089 2.09183 2.09706 2.09245 2.09365 2.09701 2.09176 2.09438 2.08565 2.09824 2.09927 -0.00379 3.13458 3.11565 -0.02917 -1.38848 0.73731 2.75079 1.77455 -2.38285 -0.36937 -1.34670 0.78093 2.79511 1.77347 -2.38209 -0.36791 -1.99957 0.10934 2.15111 1.13622 -3.03806 -0.99629 -0.05920 3.09740 3.08832 -0.03826 -3.11952 0.02500 0.02515 -3.11351 3.13007 -0.01420 -0.01460 3.12431 -1.20055 0.84861 3.04529 2.93687 -1.29715 0.89952 0.93599 2.98515 -1.10136 -1.17509 3.07012 0.87375 2.95949 0.92152 -1.27486 0.95724 -1.08074 3.00608 -1.04659 -3.11841 1.08822 1.09152 -0.98029 -3.05685 3.11310 1.04129 -1.03527 -1.41776 1.68284 2.75029 -0.43230 0.67781 -2.50478 -0.00955 -3.11940 3.12918 0.01934 -0.01199 3.13119 3.13222 -0.00780 -0.01698 3.09170 3.13964 -0.03486 0.02771 -3.11542 -3.12781 0.01224 2.90313 -0.25350 -0.22339 2.90316 3.10080 -0.04977 -0.00084 3.13177 -3.10153 0.05838 0.00004 -3.12324 -0.00043 3.13459 -3.13301 0.00201 0.00203 -3.12972 3.12520 -0.00656 0.00250 3.13561 -3.13252 0.00060 -0.00329 -3.13640 3.12845 -0.00466 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000012 0.009190 0.001989 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.754135e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 16 17 19 6 7 8 13 19 41 10 11 16 25 26 17 27 28 13 18 29 30 14 31 15 32 14 15 19 33 34 35 36 37 38 39 40 20 21 22 42 23 43 24 44 24 45 46 1.8948 1.8948 1.2758 1.405 1.47 1.4707 1.4664 1.39 1.0202 1.4324 1.4333 1.5355 1.1092 1.1025 1.536 1.1091 1.1023 1.5581 1.5218 1.1052 1.1072 1.4059 1.0934 1.4022 1.0935 1.4192 1.4183 1.5012 1.1035 1.1079 1.0975 1.0952 1.0993 1.1013 1.1012 1.0991 1.4203 1.4202 1.4128 1.0975 1.4147 1.0971 1.415 1.096 1.4139 1.0962 1.0957 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 6 7 13 13 19 4 4 10 4 4 4 16 16 25 4 4 4 17 17 27 13 13 13 18 18 29 6 6 14 6 6 15 14 14 15 5 5 5 9 9 33 10 10 12 11 11 12 1 1 1 7 7 37 2 2 2 8 8 39 9 9 20 3 3 5 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 4 4 4 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 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 8 8 19 41 41 10 11 11 16 25 26 25 26 26 17 27 28 27 28 28 18 29 30 29 30 30 14 31 31 15 32 32 15 19 19 9 33 34 33 34 34 12 35 35 12 36 36 7 37 38 37 38 38 8 39 40 39 40 40 20 21 21 5 12 12 22 42 42 23 43 43 24 44 44 24 45 45 23 46 46 121.1101 121.1124 117.7654 122.4371 117.6937 119.8683 121.5297 121.5495 116.9206 114.5719 110.0322 108.7112 107.9257 109.4868 105.7473 114.5197 110.173 108.5435 107.9576 109.5009 105.7899 112.6035 108.2242 107.4876 110.5477 110.2849 107.5066 121.2021 120.7797 118.018 121.1372 120.7143 118.1482 117.4083 124.8785 117.7079 112.6984 106.4525 109.675 110.1245 109.4415 108.3278 121.5336 117.3774 121.0636 121.7711 120.6306 117.5983 110.7521 104.964 105.1471 112.9405 111.5348 111.0236 110.6236 105.2496 105.0101 111.5147 112.9638 111.0068 120.7374 120.9061 118.3162 121.5524 121.7013 116.7405 120.9698 119.3366 119.6916 120.913 119.2249 119.8537 120.1522 119.889 119.9577 120.1494 119.8491 119.9991 119.4991 120.2205 120.2785 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 19 19 19 41 41 41 13 13 41 41 4 4 11 11 4 4 10 10 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 18 18 18 29 29 29 30 30 30 13 13 29 29 30 30 6 6 31 31 6 6 32 32 15 15 19 19 14 14 19 19 14 14 15 15 9 9 21 21 9 9 20 20 18 18 42 42 18 18 43 43 20 20 44 44 21 21 45 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 19 19 19 19 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 10 11 10 11 16 25 26 16 25 26 17 27 28 17 27 28 9 33 34 9 33 34 3 12 3 12 14 31 14 31 15 32 15 32 1 37 38 1 37 38 1 37 38 2 39 40 2 39 40 2 39 40 5 33 34 5 33 34 5 33 34 20 21 20 21 20 21 12 35 12 35 12 36 12 36 10 35 10 35 11 36 11 36 3 5 3 5 22 42 22 42 23 43 23 43 24 44 24 44 24 45 24 45 23 46 23 46 22 46 22 -0.243 179.5633 178.4609 -1.7329 -79.5478 42.2512 157.6226 101.7063 -136.4947 -21.1233 -77.1249 44.7862 160.1907 101.6209 -136.468 -21.0634 -114.511 6.3122 123.2999 65.1625 -174.0143 -57.0266 -3.3899 177.4691 176.9435 -2.1975 -178.7429 1.42 1.4423 -178.3948 179.3439 -0.8168 -0.8413 178.998 -68.798 48.603 174.4636 168.2601 -74.3389 51.5217 53.6121 171.013 -63.1264 -67.3387 175.8893 50.049 169.5488 52.7768 -73.0635 54.826 -61.9459 172.2137 -59.9602 -178.6606 62.3604 62.543 -56.1574 -175.1364 178.3782 59.6777 -59.3013 -81.3985 96.251 157.4148 -24.9357 38.6615 -143.689 -0.5421 -178.7284 179.2994 1.1131 -0.6852 179.4092 179.4715 -0.4341 -0.9813 177.1385 179.8813 -1.9989 1.5923 -178.4993 -179.207 0.7014 166.3603 -14.5001 -12.7748 166.3649 177.6563 -2.8601 -0.0529 179.4307 -177.698 3.3586 0.0071 -178.9362 -0.0242 179.5994 -179.506 0.1176 0.1159 -179.319 179.0527 -0.3822 0.147 179.6577 -179.4763 0.0344 -0.1923 -179.7027 179.2418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.12209999999976 AuxInfo=1/0/N:24,22,23,20,21,14,15,10,11,9,16,17,13,7,8,18,12,6,19,1,2,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,24.1/rA:46ClClO1NNC3CCCC3C3C3CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;;s6;s6;;s5s9;s10s12;s11s12;s1s7;s2s8;s9;s3s5s12;s18;s18;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s15;s16;s16;s17;s17;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.947068 0.000000 8.950319 9.033515 0.000000 3.343738 3.324757 6.433718 0.000000 9.152962 8.915266 2.276871 6.481869 0.000000 4.403932 4.386118 5.062418 1.397076 5.115250 0.000000 2.725023 3.494125 7.468601 1.479692 7.206863 2.513799 0.000000 3.498662 2.724408 7.149354 1.480101 7.506920 2.513404 2.516626 0.000000 10.857157 11.249331 3.719862 8.597823 2.501879 7.255447 9.141768 9.724211 0.000000 4.936599 5.368270 4.769998 2.448428 4.338390 1.421017 2.901027 3.816529 6.268507 0.000000 5.384702 4.919009 4.269469 2.448010 4.811348 1.421129 3.816368 2.899009 7.071164 2.445822 0.000000 6.931955 6.896604 2.392379 4.220901 2.449298 2.823880 5.155666 5.155805 4.641556 2.428640 2.431782 0.000000 10.543944 10.369897 2.788809 7.946362 1.479499 6.570702 8.665524 8.947416 1.540755 5.781410 6.188043 3.831206 0.000000 6.203774 6.536035 3.595105 3.713590 2.985211 2.435783 4.290545 4.949164 4.903088 1.389539 2.802839 1.401646 4.406707 0.000000 6.556899 6.177697 2.905460 3.710927 3.635580 2.433306 4.947089 4.286561 5.886500 2.800398 1.387558 1.406703 4.925883 2.420884 0.000000 1.791072 4.801350 7.824338 2.495760 7.698662 3.285901 1.530206 3.394740 9.356851 3.427955 4.543341 5.659468 9.092737 4.715586 5.566640 0.000000 4.803297 1.791531 7.602745 2.493433 7.825289 3.287415 3.403839 1.529883 10.201479 4.549440 3.425045 5.650227 9.253990 5.570425 4.707548 4.621106 0.000000 10.784787 11.168234 4.800343 8.617524 3.026685 7.365672 8.939540 9.874380 1.502835 6.193081 7.448775 5.068238 2.522764 4.937628 6.430987 9.159493 10.332361 0.000000 8.340001 8.298105 1.223756 5.707110 1.399419 4.310174 6.620068 6.593694 3.448064 3.810210 3.768093 1.487514 2.503658 2.540400 2.478373 7.056324 7.018499 4.192482 0.000000 11.873757 11.899537 5.870329 9.590677 3.932449 8.371065 9.863574 10.850342 2.520903 7.196900 8.468754 6.132218 3.256231 5.992877 7.462038 10.194292 11.171332 1.404067 5.251121 0.000000 9.803134 10.582261 5.127931 7.923374 3.405029 6.773943 8.063701 9.270259 2.520598 5.476565 7.095154 4.862780 3.451098 4.375974 6.268747 8.147581 9.854086 1.403438 4.350898 2.425338 0.000000 12.057026 12.070005 6.998049 9.906776 4.911432 8.800291 9.986949 11.237719 3.804249 7.537900 9.093302 6.883074 4.505623 6.492522 8.234825 10.314654 11.536653 2.427044 6.229622 1.396813 2.796223 0.000000 10.031071 10.778688 6.391049 8.309138 4.502879 7.303471 8.220472 9.726484 3.804767 5.923716 7.835122 5.785597 4.649263 5.044376 7.175816 8.304512 10.271469 2.427311 5.495693 2.796520 1.397607 2.419250 0.000000 11.190693 11.532762 7.226135 9.311934 5.153951 8.313668 9.214779 10.712950 4.308991 6.964228 8.807338 6.734457 5.083617 6.078885 8.109576 9.431148 11.112432 2.806188 6.337665 2.424333 2.424106 1.398967 1.398078 0.000000 3.683453 3.908997 7.346512 2.134315 6.749231 2.699952 1.117997 3.376337 8.625953 2.608137 4.083386 4.968757 8.191626 3.925076 5.017056 2.175458 3.982616 8.274338 6.369128 9.103792 7.374783 9.122161 7.403677 8.318928 0.000000 2.787294 2.763523 8.427984 2.131078 8.160813 3.386296 1.118196 2.586241 10.168959 3.929965 4.552813 6.111600 9.631706 5.310306 5.780419 2.190246 3.176726 9.938297 7.586428 10.802273 9.076609 10.872064 9.165659 10.094030 1.778169 0.000000 3.913272 3.687309 6.702816 2.136068 7.394082 2.697675 3.372254 1.118364 9.577540 4.079237 2.605195 4.973133 8.775604 5.016578 3.921946 3.965036 2.175185 9.892465 6.325262 10.939971 9.365305 11.454709 9.967331 11.004286 4.234343 3.616801 0.000000 2.760848 2.795821 8.118463 2.132480 8.477333 3.385461 2.582652 1.117967 10.613654 4.551601 3.928139 6.114598 9.921860 5.782407 5.307483 3.164102 2.189556 10.712278 7.567256 11.711388 10.010791 12.038334 10.397326 11.421008 3.615601 2.352197 1.778653 0.000000 10.321065 11.146966 3.437479 8.290779 2.756123 6.961973 8.837803 9.406447 1.110704 5.996298 6.785680 4.414007 2.178596 4.662402 5.631661 8.897372 10.033080 2.164376 3.296893 3.418435 2.647260 4.573188 4.031485 4.820541 8.417205 9.906856 9.190557 10.242508 0.000000 11.918953 12.302328 4.383389 9.667839 3.445819 8.312282 10.241956 10.759548 1.109714 7.362111 8.049591 5.634893 2.173436 5.989457 6.809998 10.441485 11.217952 2.156386 4.336342 2.728205 3.340165 4.081505 4.512941 4.812124 9.734807 11.270055 10.567855 11.661832 1.759474 0.000000 4.636767 5.443380 5.692640 2.700888 5.008006 2.184673 2.551255 4.177845 6.714052 1.085333 3.437800 3.403834 6.403767 2.139539 3.885592 2.930982 4.952495 6.416535 4.677872 7.365362 5.512538 7.517763 5.721226 6.766536 1.993805 3.583298 4.634902 4.713712 6.448786 7.821727 0.000000 5.448517 4.634272 4.933226 2.701817 5.726559 2.186071 4.178355 2.549885 8.007299 3.438760 1.085911 3.407820 7.048251 3.888532 2.138101 4.938178 2.935808 8.464784 4.616391 9.472375 8.159921 10.128337 8.917923 9.876038 4.643652 4.718468 1.986201 3.579650 7.713779 8.945064 4.351600 0.000000 10.881393 10.722132 2.357233 8.280663 2.125107 6.885217 9.140660 9.151805 2.186035 6.273358 6.291980 4.065588 1.118656 4.914569 4.940224 9.547845 9.463547 3.481339 2.590866 4.214567 4.406297 5.529559 5.677815 6.152839 8.781614 10.106281 8.849191 10.146061 2.521451 2.464524 7.012910 7.042458 0.000000 11.236305 10.650444 3.651700 8.483701 2.114511 7.139719 9.179901 9.472209 2.193305 6.359762 6.768163 4.509928 1.112500 5.038853 5.544962 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9.793801 7.737620 8.945678 2.696008 3.111304 3.973571 3.645173 8.022873 9.627383 2.628632 4.659887 8.780494 9.102156 4.563259 5.964747 0.000000 2.367477 5.416527 8.504742 3.437199 8.153022 4.142245 2.191317 4.401557 9.647426 3.986981 5.479403 6.320802 9.511308 5.213307 6.411858 1.106189 5.503534 9.291564 7.660766 10.270126 8.173794 10.250980 8.156676 9.254087 2.411927 2.657677 5.048889 4.115889 9.208239 10.733768 3.226095 5.959941 10.061254 10.126932 5.498219 7.433182 1.796711 0.000000 5.405345 2.368366 8.074099 3.438584 8.519300 4.153185 4.405016 2.191032 10.922408 5.493251 4.000044 6.329395 9.904222 6.427576 5.223748 5.494401 1.106333 11.159965 7.624733 12.011358 10.751434 12.447088 11.241047 12.083852 5.063290 4.118661 2.418106 2.647892 10.739840 11.902879 5.976838 3.247540 10.011450 10.273760 7.447139 5.537672 5.855817 6.421671 0.000000 5.537031 2.371175 6.908150 2.656554 7.009157 3.008919 3.697635 2.202540 9.443887 4.169707 2.974399 4.989241 8.414718 5.012300 4.085663 5.033102 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AuxInfo=1/0/N:24,22,23,20,21,14,15,10,11,9,16,17,13,7,8,18,12,6,19,1,2,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,24.1/rA:46ClClO1NNC3CCCC3C3C3CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;;s6;s6;;s5s9;s10s12;s11s12;s1s7;s2s8;s9;s3s5s12;s18;s18;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s15;s16;s16;s17;s17;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.461613 0.000000 8.948944 8.704788 0.000000 3.340013 3.320264 6.511708 0.000000 8.954234 8.835207 2.327103 6.585666 0.000000 4.320473 4.262662 5.137509 1.405015 5.207299 0.000000 2.830184 3.553799 7.568649 1.470043 7.260529 2.503887 0.000000 3.575258 2.828418 7.162492 1.470724 7.618584 2.504512 2.517623 0.000000 10.721654 11.272213 3.932743 8.799985 2.518209 7.447186 9.344212 9.891081 0.000000 4.853534 5.218269 4.886251 2.476015 4.354150 1.432385 2.913863 3.826386 6.463383 0.000000 5.289793 4.792446 4.247675 2.477093 4.914004 1.433342 3.826919 2.915424 7.204516 2.442396 0.000000 6.837129 6.712510 2.427712 4.295116 2.462361 2.890203 5.209190 5.209051 4.767349 2.465235 2.464079 0.000000 10.354205 10.236734 2.848902 8.041843 1.466415 6.655776 8.722744 9.040125 1.558098 5.813508 6.267681 3.844193 0.000000 6.103829 6.345475 3.726725 3.760756 2.954746 2.472776 4.319559 4.976805 5.088582 1.405857 2.810843 1.419166 4.410271 0.000000 6.445408 6.004882 2.847978 3.757716 3.729446 2.469626 4.973390 4.317337 5.996973 2.808027 1.402174 1.418254 4.993528 2.424566 0.000000 1.894802 4.984003 8.006417 2.529067 7.621197 3.289706 1.535525 3.490845 9.423949 3.401808 4.582273 5.697350 9.041002 4.705442 5.606060 0.000000 4.999887 1.894849 7.430243 2.529277 7.963523 3.268517 3.489705 1.535975 10.382748 4.558667 3.373367 5.638177 9.344912 5.567932 4.655179 4.765684 0.000000 10.537304 11.257313 4.992695 8.787312 3.039567 7.523381 9.096598 10.023490 1.521793 6.335857 7.568115 5.163449 2.562461 5.063561 6.531661 9.091404 10.575992 0.000000 8.252357 8.084726 1.275756 5.793948 1.389975 4.389340 6.691389 6.654980 3.571501 3.870528 3.808398 1.501160 2.503790 2.589208 2.498953 7.116965 6.994132 4.290454 0.000000 11.566164 11.951361 6.046561 9.714949 3.969783 8.486635 9.932699 10.987151 2.557823 7.245537 8.597412 6.198587 3.337214 6.018029 7.584229 10.004448 11.435892 1.420288 5.331353 0.000000 9.501305 10.751563 5.322664 8.091366 3.392224 6.927058 8.251779 9.396327 2.559877 5.658686 7.176198 4.954254 3.472565 4.549134 6.325958 8.066406 10.110201 1.420194 4.445826 2.438796 0.000000 11.657112 12.158269 7.162540 9.990242 4.942983 8.876370 10.002332 11.345335 3.860211 7.534362 9.198681 6.923586 4.587298 6.468314 8.338387 10.006078 11.830445 2.465472 6.293550 1.412848 2.821238 0.000000 9.607909 10.979723 6.563473 8.417567 4.493072 7.397401 8.332584 9.810641 3.862896 6.021809 7.885227 5.835179 4.688487 5.128334 7.212116 8.064646 10.553024 2.466315 5.563540 2.820914 1.414709 2.443706 0.000000 10.730175 11.690772 7.391196 9.383214 5.166579 8.375760 9.242113 10.793068 4.375640 6.975474 8.875752 6.766690 5.150125 6.074625 8.174358 9.087038 11.413358 2.854467 6.397333 2.450863 2.451504 1.414998 1.413917 0.000000 3.795928 3.782549 7.460643 2.123343 6.851379 2.704221 1.109241 3.342755 8.926387 2.657782 4.095599 5.043617 8.297220 3.987696 5.052524 2.153306 4.014846 8.558959 6.464001 9.274658 7.743723 9.256003 7.718697 8.510701 0.000000 2.943423 2.956300 8.492984 2.101525 8.256173 3.370677 1.102508 2.557959 10.398546 3.945836 4.558490 6.166681 9.721434 5.343343 5.804544 2.168605 3.300823 10.149509 7.656956 10.944100 9.321118 10.979894 9.360361 10.220351 1.763447 0.000000 3.814289 3.796931 6.790455 2.125563 7.541310 2.721278 3.343759 1.109051 9.737939 4.111167 2.682179 5.080641 8.909951 5.082571 4.018504 4.017500 2.153978 10.010284 6.447380 11.068833 9.414924 11.537848 9.960005 11.021950 4.203346 3.542482 0.000000 2.968324 2.951866 8.184788 2.099798 8.568826 3.375369 2.554913 1.102270 10.779833 4.561787 3.954248 6.180443 10.004423 5.816781 5.352579 3.299657 2.169004 10.834968 7.647015 11.799731 10.110233 12.077648 10.430765 11.430275 3.539226 2.242934 1.763602 0.000000 10.272855 11.247751 3.725617 8.570719 2.778740 7.230899 9.158899 9.616650 1.105175 6.324739 6.941325 4.615019 2.173966 4.997482 5.751697 9.117329 10.228095 2.172068 3.488885 3.441008 2.689603 4.620177 4.091591 4.884121 8.858789 10.234983 9.366446 10.474189 0.000000 11.811630 12.267472 4.587622 9.860512 3.440470 8.493952 10.434873 10.917576 1.107216 7.543761 8.175260 5.746773 2.165736 6.157749 6.913440 10.529695 11.360364 2.170274 4.442195 2.741174 3.398053 4.124433 4.589368 4.883647 10.009652 11.483106 10.736072 11.827476 1.784247 0.000000 4.588028 5.343766 5.835046 2.738995 4.987974 2.202338 2.579441 4.204679 6.910288 1.093429 3.448236 3.437247 6.409968 2.148539 3.900700 2.873285 5.011673 6.546716 4.735703 7.361491 5.713225 7.445526 5.818220 6.727592 2.079273 3.619686 4.664666 4.733738 6.812551 8.005619 0.000000 5.386750 4.565934 4.858831 2.739135 5.846903 2.202526 4.204165 2.580350 8.120562 3.447783 1.093452 3.436453 7.136747 3.903681 2.146702 5.016589 2.867739 8.579071 4.645519 9.622698 8.221570 10.264699 8.963225 9.963605 4.658965 4.734901 2.088326 3.622913 7.818266 9.050941 4.378153 0.000000 10.680876 10.470679 2.339860 8.313967 2.069970 6.909776 9.147221 9.172598 2.197408 6.262749 6.298813 4.021072 1.103527 4.884953 4.934446 9.503879 9.427238 3.510253 2.530087 4.309151 4.398992 5.620713 5.691702 6.211062 8.822189 10.126611 8.930042 10.174466 2.485562 2.497825 6.990184 7.049044 0.000000 11.018921 10.478251 3.622395 8.545878 2.114686 7.188617 9.173716 9.559392 2.191880 6.312016 6.852132 4.477312 1.107932 4.946049 5.620252 9.601637 9.732271 2.830624 3.238910 3.116528 3.929491 4.324979 4.945679 5.112249 8.643881 10.130036 9.520906 10.537996 3.089218 2.487155 6.847928 7.722096 1.792821 0.000000 6.676990 7.153267 4.105618 4.619379 2.693301 3.446004 4.917799 5.931838 4.507387 2.144792 3.907378 2.196828 4.044566 1.097547 3.434305 5.139454 6.545937 4.216818 2.859041 5.105650 3.606396 5.443368 4.068469 4.988772 4.424294 5.958578 6.098247 6.700440 4.518598 5.594293 2.424292 5.000413 4.732706 4.518593 0.000000 7.273132 6.636849 2.475977 4.648793 4.009456 3.464480 5.953571 4.962643 6.140370 3.902984 2.174937 2.156394 5.055993 3.409510 1.095188 6.594746 5.148703 6.902525 2.648016 7.966808 6.865918 8.859588 7.884038 8.825802 6.090654 6.722285 4.501067 6.013062 5.863052 6.943541 4.995327 2.476120 4.757637 5.697890 4.334228 0.000000 2.423705 5.701905 7.280871 2.766647 6.860045 3.060524 2.209546 3.891309 8.519163 2.912192 4.275355 5.046541 8.239690 4.045215 5.100419 1.099275 5.227611 8.203748 6.388524 9.185364 7.143079 9.236797 7.205050 8.311168 2.622350 3.101739 4.198537 3.926214 8.153465 9.622040 2.443522 4.854183 8.704567 8.868672 4.413100 6.092469 0.000000 2.427713 5.483759 8.856467 3.474387 8.245615 4.228307 2.193697 4.425425 9.943651 4.118789 5.585091 6.507894 9.641813 5.378379 6.555966 1.101341 5.583399 9.455231 7.886759 10.275958 8.359244 10.126416 8.170652 9.115388 2.453922 2.547953 5.049540 4.115863 9.686453 11.049768 3.353863 6.063586 10.195545 10.147516 5.638736 7.579267 1.813843 0.000000 5.493474 2.429150 8.072650 3.475363 8.826172 4.220841 4.418066 2.193740 11.236616 5.573128 4.112535 6.473724 10.170804 6.535996 5.354723 5.578196 1.101205 11.515641 7.771838 12.408245 11.076587 12.854001 11.572397 12.458752 5.041373 4.105170 2.461997 2.540435 11.041480 12.189532 6.062123 3.368957 10.165790 10.579703 7.548455 5.680750 6.069054 6.402158 0.000000 5.725667 2.424298 6.618746 2.776135 7.194421 3.036381 3.904404 2.210095 9.661622 4.252547 2.862634 4.957902 8.530942 5.050111 3.963239 5.238161 1.099097 9.924187 6.221322 10.746575 9.583726 11.211439 10.101309 10.908288 4.213629 3.941859 2.614597 3.103074 9.569973 10.599582 4.861910 2.421785 8.577303 8.865525 6.046467 4.388046 5.536761 6.082992 1.813401 0.000000 8.613479 8.533728 3.235416 6.305296 1.020217 4.994185 6.795921 7.468225 2.872645 3.933949 4.982101 2.613906 2.140511 2.586430 3.999540 7.137215 7.847015 2.852885 2.094111 3.656244 2.965643 4.384665 3.828168 4.461135 6.270780 7.793748 7.524842 8.362979 3.237080 3.862380 4.386486 5.999351 2.985673 2.496243 2.023764 4.510424 6.404625 7.657615 8.786545 7.132849 0.000000 12.424479 12.491370 6.199622 10.392518 4.291295 9.121879 10.700028 11.607681 2.758821 7.952394 9.107516 6.674076 3.358254 6.669648 8.006857 10.870410 11.952272 2.179265 5.642867 1.097519 3.434599 2.176427 3.918394 3.442849 10.037761 11.694631 11.665835 12.473214 3.776744 2.561136 8.156102 10.092102 4.190444 2.886989 5.844422 8.272557 10.070829 11.186424 12.896057 11.191090 4.152289 0.000000 8.775667 10.377690 4.879730 7.525725 3.297564 6.363719 7.757497 8.781931 2.760334 5.182478 6.566262 4.459668 3.595916 4.111864 5.745677 7.476958 9.598822 2.177638 4.057559 3.433444 1.097123 3.918261 2.179523 3.443968 7.381045 8.850593 8.710885 9.476276 2.458601 3.703623 5.313311 7.578031 4.354424 4.307150 3.309418 6.278808 6.490358 7.851083 10.524808 9.125738 3.022429 4.341655 0.000000 12.570710 12.837017 8.032288 10.841711 5.810088 9.753684 10.810935 12.199532 4.733889 8.411253 10.091684 7.832898 5.367790 7.375655 9.237510 10.869642 12.611050 3.454812 7.185032 2.177303 3.917214 1.096003 3.438153 2.179977 10.003856 11.750508 12.441640 12.932497 5.575774 4.835470 8.286845 11.153573 6.373134 4.925079 6.358496 9.746681 10.150450 10.938747 13.644425 11.968711 5.252882 2.502647 5.014204 0.000000 8.975424 10.787016 7.064259 8.130114 5.120469 7.236329 7.904051 9.546293 4.737257 5.857773 7.871914 6.056270 5.521569 5.175744 7.362640 7.469358 10.403963 3.455564 6.020365 3.917044 2.178698 3.438760 1.096185 2.179600 7.329006 8.918586 9.721536 10.068408 4.784323 5.529653 5.506156 8.940432 6.484439 5.873677 4.146454 8.122226 6.606735 7.486847 11.426019 10.061100 4.413662 5.014501 2.506440 4.346499 0.000000 11.005475 12.039314 8.390215 9.829329 6.144256 8.930744 9.531883 11.272365 5.471360 7.504454 9.562132 7.583453 6.207285 6.753042 8.971223 9.324585 11.906826 3.950199 7.344123 3.444470 3.445739 2.182583 2.182231 1.095743 8.748126 10.461237 11.578932 11.839377 5.960410 5.959651 7.111513 10.655413 7.280205 6.118838 5.655693 9.689951 8.610944 9.223470 12.974881 11.458427 5.364487 4.347944 4.350350 2.513819 2.514479 0.000000 0.3032215 0.0737628 0.0667144 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= 280 280 280 280 280 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 95834 LenC2= 15144 LenP2D= 45550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.87D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 280 280 280 280 280 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1840.29142065836 -1840.31213313500 -0.020712476640 -1840.51997377998 -0.207840644979 -1839.76303436436 0.756939415624 -1840.60510223675 -0.842067872387 -1840.66826914713 -0.063166910380 -1840.67210473719 -0.003835590065 -1840.67237159075 -0.000266853558 -1840.67243686847 -0.000065277721 -1840.67244165970 -0.000004791227 -1840.67265427491 -0.000212615211 -1840.67266061480 -0.000006339893 -1840.67265776685 0.000002847952 -1840.67266108390 -0.000003317050 -1840.67266119671 -0.000000112812 -1840.67266119879 -0.000000002075 -1840.67266119895 -0.000000000163 -1840.67266119898 -0.000000000027 -1840.67266120 18 1.834284759365e+03 -8.670752468092e+03 2.824434563827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. 2.31057493e-01 1.07050483e+00 -6.94180769e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033071925 -0.002668983 0.018957689 -0.013849923 0.026076026 -0.023969478 0.001642941 -0.058841717 0.036889629 -0.016252430 0.008392974 -0.000968639 0.009566442 -0.005306450 0.006240270 -0.010304559 0.006171294 -0.001635696 0.006031637 -0.002075569 -0.009677873 0.003583366 -0.002940814 0.010443103 0.005294369 -0.005819564 0.011602896 -0.004374943 0.003056335 -0.000210181 -0.003700389 0.000489251 0.000203530 0.006136152 -0.006200552 0.000851311 -0.005039804 -0.010902967 -0.003385232 0.008625646 0.003602714 -0.002675023 0.002221431 -0.009722887 0.002312937 0.031958280 0.010276135 -0.007382134 0.008895400 -0.031050029 0.012042817 0.000424476 -0.007741438 0.008041445 0.005783381 0.047549944 -0.035902928 0.002058384 -0.002314527 -0.002273000 -0.003715018 0.000448625 0.002193940 0.007431853 0.000832104 -0.008668023 -0.006186841 0.009520173 0.002611509 0.001338880 0.009278288 -0.003965330 -0.004908320 -0.002749771 0.003678083 0.007436187 -0.002950455 0.005986634 -0.000288672 0.005444268 -0.004409198 0.007521584 -0.004548795 -0.004619512 -0.001723416 -0.000356345 -0.003998177 -0.000497090 -0.000743833 -0.003201259 0.000335753 0.004726449 0.001098518 -0.003032423 -0.002955269 -0.001289186 -0.004173999 0.009407528 -0.003975221 -0.000318459 0.001017892 0.003244414 0.002790949 0.002185493 0.000551060 0.001066079 0.000195091 0.000369751 -0.002329920 0.001165366 -0.005103574 -0.001246158 -0.001581394 -0.000849851 0.000533198 0.002094466 0.000765162 -0.003061285 0.001555785 0.004493621 -0.004516972 0.004351891 -0.004267066 0.003301091 -0.005029581 -0.001092295 -0.003088891 -0.001524241 0.004905007 0.003362345 0.000865451 -0.003401965 -0.002574512 0.004265511 0.001547429 0.000916123 0.005056128 -0.002109915 0.058841717 0.010965178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1840.69291632727 -1840.69293649540 -0.000020168130 -1840.69293630628 0.000000189128 -1840.69293659725 -0.000000290977 -1840.69293660884 -0.000000011591 -1840.69293661439 -0.000000005546 -1840.69293661446 -0.000000000075 -1840.69293661443 0.000000000032 -1840.69293661452 -0.000000000091 -1840.69293661 9 1.833350300328e+03 -8.627261730410e+03 2.803252402154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695895 -100.694976 -18.718172 -14.039701 -14.016746 -9.991247 -9.968762 -9.967302 -9.962669 -9.959217 -9.958528 -9.930633 -9.920433 -9.918890 -9.913224 -9.912789 -9.912488 -9.911650 -9.910819 -9.910320 -9.910132 -9.909109 -9.907497 -9.904792 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1.027789 1.042056 1.049391 1.066967 1.084635 1.100571 1.105105 1.113529 1.115160 1.121933 1.124103 1.134859 1.148329 1.151469 1.157828 1.159703 1.172848 1.205077 1.222176 1.228427 1.236104 1.295632 1.331596 1.347881 1.384584 1.431740 1.466598 1.490936 1.499763 1.554531 1.712508 5.897734 5.898725 5.905273 5.914159 5.931698 5.933830 8.627163 8.682511 22.284551 22.308430 22.466436 22.476201 22.515183 22.524333 22.548137 22.570695 22.574680 22.576634 22.599425 22.612137 22.639288 22.662456 22.666000 22.672034 22.744223 22.771555 22.792973 31.506312 31.545423 41.577009 217.497357 217.558750 137.017142 137.017142 29.117917 22.046913 22.045519 15.957257 15.957771 15.957757 15.957276 15.958033 15.958079 15.958679 15.955965 15.954334 15.956071 15.955960 15.954239 15.956318 15.953571 15.954957 15.955187 15.954228 15.954052 15.956652 21.398313 21.398296 20.479894 20.479894 20.497105 20.497779 20.497082 20.497755 2.422645 1.792136 2.086836 1.736371 2.181353 1.588826 2.240109 1.547021 2.015619 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3.361853 3.128851 3.009972 4.174219 5.148558 16.521388 16.521502 16.552142 16.563611 16.532031 16.523893 34.749381 34.773219 57.411608 57.409306 57.408622 57.407367 57.411890 57.409743 57.406540 57.407398 57.382557 57.399231 57.400910 57.384360 57.396259 57.382282 57.391638 57.393698 57.400321 57.382311 57.383086 80.073563 80.070314 105.844521 561.679188 561.746360 1.833350300328D+03 PT8039.600S 2018-02-23T15:44:54.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.011159 -0.012465 -0.246547 -0.148889 -0.392013 0.484563 -0.433347 -0.430301 -0.549358 -0.389395 -0.369525 0.325687 -0.391060 -0.413068 -0.423811 -0.587884 -0.587959 0.489518 0.117902 -0.407306 -0.444887 -0.228210 -0.227452 -0.248886 0.229529 0.282969 0.231259 0.281946 0.230639 0.214641 0.228318 0.230204 0.258682 0.222781 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74383 1.22404 0.97393 1.01240 1.08141 0.92736 1.79105 1.80247 1.79390 0.22868 0.22769 0.22848 0.76964 0.91563 0.80547 0.74614 0.97451 0.81633 0.74383 1.22404 0.97392 1.01241 1.08129 0.92711 1.80168 1.79442 1.79134 0.22788 0.22831 0.22866 0.90444 0.81337 0.77307 0.96065 0.81165 0.76642 1.13251 0.85922 0.96985 0.86241 1.30092 1.02573 1.05268 0.46760 0.24518 0.38089 1.15908 0.83119 0.80641 0.72302 0.93738 0.93918 1.22056 0.03039 0.06139 0.42242 1.15914 0.83117 0.82162 0.71384 0.95910 1.01223 1.14257 0.11980 0.21822 0.41926 1.17442 0.81410 0.76802 0.31505 0.85452 0.92267 0.78711 -0.11779 -0.16343 0.17836 1.17430 0.81426 0.73399 0.62290 0.97653 0.77572 0.89293 0.27770 0.05068 0.10069 1.17430 0.81426 0.73408 0.62287 0.83321 0.91480 0.89667 0.11900 0.20382 0.10678 1.17427 0.81417 0.72305 0.68786 0.90757 0.86597 0.90267 0.17799 0.09741 0.19178 1.17429 0.81407 0.74362 0.53470 0.90099 0.92528 0.81388 0.03948 0.16284 0.27917 1.17430 0.81408 0.74406 0.54077 0.93822 0.89261 0.81012 0.12338 0.04795 0.27509 1.17430 0.81394 0.74872 0.46159 0.90058 0.90393 0.81790 -0.08151 -0.26434 0.22470 1.17431 0.81426 0.73195 0.63051 0.78171 0.92738 0.92511 0.05071 0.16204 0.17855 1.17438 0.81394 0.74862 0.57810 0.93072 0.92107 0.75764 0.15909 0.03165 0.24669 1.17440 0.81394 0.75260 0.59130 0.91467 0.95697 0.73272 0.06828 0.18431 0.21437 1.17448 0.81409 0.73561 0.77137 0.80782 0.94852 0.82361 0.15778 0.20384 0.11872 1.17448 0.81409 0.73552 0.77202 0.95954 0.83534 0.78529 0.25187 0.13008 0.09705 1.17443 0.81401 0.75676 0.39644 0.83214 0.90448 0.83537 -0.00161 -0.15502 -0.02603 1.17453 0.81399 0.78864 0.23968 0.88511 0.85033 0.75375 0.10464 0.08357 0.15486 1.17440 0.81406 0.75165 0.55263 0.84322 0.92396 0.84316 0.19177 0.13521 0.16948 1.17441 0.81405 0.75219 0.55069 0.84196 0.91160 0.85518 0.23626 0.05039 0.23669 1.17442 0.81415 0.75625 0.51982 0.84131 0.91113 0.84908 0.18623 -0.02061 0.19246 1.17443 0.81415 0.75566 0.52041 0.83634 0.92331 0.84168 0.16133 0.08276 0.12079 1.17442 0.81418 0.75476 0.53435 0.83117 0.93215 0.83954 0.11605 0.13029 0.11590 0.51077 0.25200 0.51003 0.21358 0.51061 0.25002 0.51032 0.21594 0.51183 0.26203 0.51111 0.27512 0.51907 0.25914 0.51877 0.25641 0.50628 0.22939 0.51472 0.26464 0.51805 0.27462 0.50951 0.21678 0.51007 0.20049 0.50943 0.22678 0.50932 0.22551 0.50993 0.19743 0.49683 0.18636 0.51602 0.24948 0.51538 0.23832 0.51599 0.25767 0.51614 0.25709 0.51579 0.25480 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.062960 -0.064478 -0.296989 -0.131012 -0.396949 0.466977 -0.419692 -0.419802 -0.542737 -0.388314 -0.360589 0.300200 -0.376531 -0.361899 -0.403571 -0.555835 -0.555280 0.469023 0.150896 -0.399531 -0.423419 -0.224239 -0.230864 -0.242808 0.237227 0.276389 0.239371 0.273748 0.226138 0.213767 0.221792 0.224824 0.264327 0.220635 0.207326 0.273704 0.289438 0.263791 0.265167 0.292636 0.316807 0.234502 0.246300 0.226341 0.226771 0.229407 0.00000 1.55848801e-01 1.31637789e+00 -5.31218647e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3961 3.3459 -1.3502 3.6297 -146.6660 -157.4553 -167.9591 9.7303 -8.5544 -1.3648 10.6942 -0.0952 -10.5990 9.7303 -8.5544 -1.3648 335.1445 27.1198 39.0691 68.4840 -117.0136 -14.9970 153.5326 -25.6494 -19.2763 16.3332 -16738.2955 -3251.5745 -1425.8908 678.0981 -696.9255 526.3565 -165.5349 -231.5859 -197.1621 -3130.2817 -3292.8307 -794.3947 -250.3015 -24.9046 179.8584 0 -1840.6929366 4.303E-9 2.217E-5 7.950847,-0.0707703,-7.8800767,7.2342386,-6.3600212,-1.014721 C01 [X(C19H22Cl2N2O1)] 0.1558488 1.3163779 -0.5312186 @ -0.000007702 0.000003129 0.000008118 -0.000004205 0.000005619 -0.000021342 0.000007959 0.000086744 -0.000046323 0.000025562 -0.000009602 -0.000009605 -0.000040948 0.000050895 0.000001720 -0.000003107 -0.000021222 0.000007093 -0.000014360 0.000026600 0.000043060 -0.000017645 -0.000010016 -0.000045261 -0.000014994 -0.000001666 -0.000031174 0.000024192 0.000014557 -0.000007935 -0.000022946 0.000012211 -0.000001942 0.000047095 0.000032885 -0.000005984 0.000046028 -0.000008289 0.000017736 -0.000012110 -0.000009150 -0.000011307 -0.000014128 -0.000010333 -0.000002377 -0.000007327 -0.000033938 -0.000036970 0.000023209 0.000005667 0.000028718 -0.000027926 0.000026210 0.000023982 -0.000045504 -0.000131004 0.000081717 -0.000000180 -0.000015830 -0.000013691 0.000016514 -0.000018386 0.000022123 0.000001653 0.000003371 -0.000002226 0.000002103 0.000012310 -0.000005233 -0.000003483 0.000007543 0.000004607 -0.000004752 0.000007048 -0.000012230 0.000006976 -0.000005977 -0.000015874 0.000000246 -0.000011445 0.000004963 0.000002210 -0.000005693 0.000005196 -0.000003025 -0.000000797 0.000003224 0.000009622 0.000000350 0.000029328 -0.000000641 -0.000009543 0.000003620 -0.000009612 0.000002711 0.000003263 0.000002193 0.000000355 0.000000503 0.000004141 0.000001438 -0.000001967 0.000002036 -0.000003974 0.000005048 0.000007470 0.000000231 0.000002116 -0.000002075 0.000007353 -0.000002034 -0.000000188 0.000003107 -0.000010142 0.000002028 -0.000006291 0.000000947 -0.000002648 -0.000007115 0.000000191 0.000031908 -0.000004229 -0.000007987 -0.000000122 0.000002558 0.000001461 -0.000002076 0.000003659 -0.000009382 0.000001839 0.000001951 0.000001555 -0.000002961 0.000003893 0.000000230 -0.000000321 0.000002102 0.000000466 343.12209999999976 AuxInfo=1/0/N:24,22,23,20,21,14,15,10,11,9,16,17,13,7,8,18,12,6,19,1,2,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,24.1/rA:46ClClO1NNC3CCCC3C3C3CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;;s6;s6;;s5s9;s10s12;s11s12;s1s7;s2s8;s9;s3s5s12;s18;s18;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s15;s16;s16;s17;s17;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000256869 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H22Cl2N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.12209999999976 0 1 AuxInfo=1/0/N:24,22,23,20,21,14,15,10,11,9,16,17,13,7,8,18,12,6,19,1,2,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,24.1/rA:46ClClO1NNC3CCCC3C3C3CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;;s6;s6;;s5s9;s10s12;s11s12;s1s7;s2s8;s9;s3s5s12;s18;s18;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s15;s16;s16;s17;s17;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23953.inp" -scrdir="/scratch/" chk=000256869-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 000256869 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 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000283 0.000065 0.103256 0.025165 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.466610e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2149.9661166125 300 688 300 96 96 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.12209999999976 AuxInfo=1/0/N:24,22,23,20,21,14,15,10,11,9,16,17,13,7,8,18,12,6,19,1,2,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,24.1/rA:46ClClO1NNC3CCCC3C3C3CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;;s6;s6;;s5s9;s10s12;s11s12;s1s7;s2s8;s9;s3s5s12;s18;s18;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s15;s16;s16;s17;s17;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.461613 0.000000 8.948944 8.704787 0.000000 3.340013 3.320264 6.511707 0.000000 8.954235 8.835207 2.327103 6.585667 0.000000 4.320473 4.262662 5.137509 1.405015 5.207299 0.000000 2.830184 3.553798 7.568648 1.470043 7.260530 2.503887 0.000000 3.575258 2.828418 7.162492 1.470724 7.618584 2.504512 2.517623 0.000000 10.721654 11.272213 3.932744 8.799985 2.518209 7.447186 9.344212 9.891081 0.000000 4.853535 5.218269 4.886250 2.476015 4.354150 1.432384 2.913864 3.826386 6.463383 0.000000 5.289792 4.792446 4.247675 2.477093 4.914005 1.433343 3.826919 2.915424 7.204516 2.442396 0.000000 6.837129 6.712510 2.427712 4.295116 2.462362 2.890203 5.209190 5.209051 4.767349 2.465234 2.464079 0.000000 10.354205 10.236734 2.848902 8.041843 1.466414 6.655776 8.722744 9.040125 1.558099 5.813507 6.267682 3.844193 0.000000 6.103829 6.345474 3.726725 3.760756 2.954746 2.472775 4.319559 4.976804 5.088583 1.405856 2.810843 1.419166 4.410271 0.000000 6.445408 6.004882 2.847977 3.757717 3.729446 2.469626 4.973390 4.317337 5.996973 2.808027 1.402175 1.418255 4.993527 2.424566 0.000000 1.894802 4.984002 8.006417 2.529067 7.621197 3.289706 1.535525 3.490846 9.423949 3.401808 4.582274 5.697351 9.041002 4.705442 5.606061 0.000000 4.999887 1.894849 7.430242 2.529277 7.963524 3.268518 3.489705 1.535975 10.382749 4.558668 3.373367 5.638178 9.344912 5.567932 4.655180 4.765685 0.000000 10.537305 11.257314 4.992695 8.787312 3.039567 7.523381 9.096598 10.023490 1.521793 6.335857 7.568115 5.163449 2.562461 5.063561 6.531661 9.091404 10.575993 0.000000 8.252358 8.084726 1.275755 5.793948 1.389975 4.389340 6.691389 6.654979 3.571501 3.870527 3.808398 1.501160 2.503790 2.589208 2.498953 7.116965 6.994133 4.290455 0.000000 11.566165 11.951361 6.046561 9.714949 3.969783 8.486635 9.932700 10.987151 2.557823 7.245537 8.597413 6.198587 3.337214 6.018030 7.584230 10.004448 11.435893 1.420289 5.331353 0.000000 9.501306 10.751563 5.322664 8.091367 3.392223 6.927058 8.251780 9.396328 2.559877 5.658686 7.176199 4.954253 3.472564 4.549135 6.325958 8.066406 10.110202 1.420194 4.445826 2.438795 0.000000 11.657112 12.158269 7.162540 9.990242 4.942982 8.876369 10.002332 11.345335 3.860211 7.534362 9.198681 6.923585 4.587298 6.468314 8.338387 10.006078 11.830445 2.465472 6.293550 1.412849 2.821238 0.000000 9.607909 10.979723 6.563473 8.417567 4.493072 7.397400 8.332585 9.810641 3.862895 6.021808 7.885227 5.835179 4.688486 5.128334 7.212116 8.064646 10.553024 2.466315 5.563540 2.820914 1.414709 2.443706 0.000000 10.730176 11.690772 7.391196 9.383214 5.166579 8.375760 9.242113 10.793068 4.375639 6.975474 8.875752 6.766690 5.150125 6.074626 8.174358 9.087038 11.413358 2.854468 6.397334 2.450863 2.451504 1.414997 1.413918 0.000000 3.795928 3.782549 7.460643 2.123343 6.851379 2.704221 1.109242 3.342755 8.926387 2.657782 4.095599 5.043617 8.297220 3.987696 5.052525 2.153306 4.014846 8.558960 6.464001 9.274658 7.743723 9.256003 7.718698 8.510702 0.000000 2.943422 2.956300 8.492983 2.101524 8.256173 3.370677 1.102508 2.557959 10.398546 3.945836 4.558489 6.166680 9.721433 5.343343 5.804544 2.168605 3.300822 10.149510 7.656956 10.944100 9.321118 10.979894 9.360361 10.220351 1.763447 0.000000 3.814289 3.796931 6.790454 2.125563 7.541310 2.721278 3.343758 1.109050 9.737939 4.111167 2.682178 5.080641 8.909951 5.082570 4.018504 4.017500 2.153978 10.010284 6.447380 11.068833 9.414924 11.537847 9.960004 11.021950 4.203346 3.542481 0.000000 2.968324 2.951867 8.184787 2.099798 8.568826 3.375369 2.554912 1.102271 10.779833 4.561787 3.954247 6.180443 10.004423 5.816780 5.352579 3.299657 2.169004 10.834968 7.647015 11.799731 10.110233 12.077647 10.430765 11.430275 3.539226 2.242933 1.763601 0.000000 10.272855 11.247751 3.725617 8.570719 2.778740 7.230899 9.158900 9.616650 1.105176 6.324739 6.941325 4.615018 2.173966 4.997483 5.751697 9.117329 10.228095 2.172068 3.488885 3.441008 2.689603 4.620177 4.091591 4.884121 8.858790 10.234983 9.366446 10.474188 0.000000 11.811630 12.267472 4.587622 9.860512 3.440469 8.493952 10.434873 10.917575 1.107216 7.543760 8.175260 5.746772 2.165736 6.157749 6.913440 10.529695 11.360364 2.170273 4.442196 2.741173 3.398052 4.124433 4.589367 4.883647 10.009652 11.483106 10.736071 11.827476 1.784247 0.000000 4.588028 5.343766 5.835045 2.738995 4.987974 2.202338 2.579442 4.204679 6.910288 1.093429 3.448236 3.437247 6.409967 2.148539 3.900700 2.873285 5.011674 6.546716 4.735703 7.361491 5.713224 7.445525 5.818219 6.727592 2.079274 3.619687 4.664666 4.733738 6.812550 8.005618 0.000000 5.386750 4.565934 4.858830 2.739136 5.846903 2.202527 4.204165 2.580350 8.120562 3.447783 1.093452 3.436453 7.136746 3.903681 2.146701 5.016590 2.867739 8.579071 4.645518 9.622698 8.221570 10.264698 8.963225 9.963605 4.658966 4.734901 2.088327 3.622913 7.818266 9.050941 4.378154 0.000000 10.680876 10.470678 2.339860 8.313967 2.069970 6.909775 9.147221 9.172597 2.197408 6.262748 6.298813 4.021071 1.103527 4.884953 4.934445 9.503879 9.427238 3.510253 2.530087 4.309151 4.398992 5.620713 5.691702 6.211062 8.822188 10.126611 8.930041 10.174465 2.485562 2.497826 6.990183 7.049043 0.000000 11.018921 10.478251 3.622395 8.545878 2.114685 7.188616 9.173716 9.559392 2.191880 6.312015 6.852132 4.477312 1.107931 4.946049 5.620251 9.601636 9.732271 2.830624 3.238909 3.116528 3.929491 4.324980 4.945678 5.112249 8.643881 10.130036 9.520905 10.537996 3.089217 2.487155 6.847927 7.722096 1.792820 0.000000 6.676990 7.153267 4.105618 4.619379 2.693301 3.446004 4.917799 5.931838 4.507387 2.144792 3.907378 2.196828 4.044565 1.097547 3.434306 5.139454 6.545938 4.216818 2.859041 5.105650 3.606396 5.443367 4.068469 4.988772 4.424294 5.958578 6.098247 6.700440 4.518598 5.594292 2.424292 5.000413 4.732706 4.518593 0.000000 7.273132 6.636849 2.475977 4.648793 4.009456 3.464480 5.953571 4.962642 6.140370 3.902983 2.174937 2.156393 5.055992 3.409509 1.095187 6.594746 5.148703 6.902524 2.648015 7.966808 6.865918 8.859587 7.884038 8.825802 6.090654 6.722285 4.501067 6.013062 5.863051 6.943541 4.995327 2.476120 4.757637 5.697890 4.334228 0.000000 2.423705 5.701904 7.280870 2.766647 6.860045 3.060524 2.209545 3.891309 8.519163 2.912192 4.275355 5.046540 8.239689 4.045215 5.100420 1.099275 5.227611 8.203748 6.388524 9.185364 7.143079 9.236797 7.205050 8.311168 2.622350 3.101739 4.198537 3.926213 8.153465 9.622039 2.443522 4.854183 8.704566 8.868671 4.413100 6.092469 0.000000 2.427713 5.483759 8.856467 3.474386 8.245616 4.228307 2.193697 4.425425 9.943652 4.118789 5.585091 6.507894 9.641813 5.378379 6.555966 1.101341 5.583399 9.455231 7.886759 10.275958 8.359245 10.126416 8.170652 9.115389 2.453923 2.547954 5.049539 4.115862 9.686453 11.049768 3.353864 6.063586 10.195544 10.147516 5.638736 7.579267 1.813842 0.000000 5.493474 2.429150 8.072650 3.475364 8.826172 4.220842 4.418066 2.193741 11.236616 5.573129 4.112535 6.473725 10.170804 6.535996 5.354723 5.578197 1.101205 11.515642 7.771838 12.408246 11.076588 12.854001 11.572397 12.458753 5.041373 4.105170 2.461997 2.540435 11.041480 12.189533 6.062124 3.368958 10.165790 10.579703 7.548455 5.680751 6.069055 6.402159 0.000000 5.725666 2.424299 6.618745 2.776135 7.194421 3.036381 3.904404 2.210095 9.661622 4.252547 2.862633 4.957902 8.530941 5.050110 3.963238 5.238161 1.099097 9.924187 6.221321 10.746575 9.583726 11.211439 10.101309 10.908288 4.213629 3.941859 2.614597 3.103074 9.569972 10.599582 4.861910 2.421785 8.577302 8.865524 6.046467 4.388046 5.536761 6.082992 1.813401 0.000000 8.613480 8.533728 3.235416 6.305297 1.020217 4.994185 6.795922 7.468225 2.872644 3.933949 4.982102 2.613906 2.140511 2.586431 3.999540 7.137215 7.847016 2.852884 2.094112 3.656243 2.965642 4.384665 3.828167 4.461135 6.270780 7.793748 7.524842 8.362979 3.237079 3.862379 4.386486 5.999351 2.985673 2.496242 2.023765 4.510424 6.404625 7.657615 8.786546 7.132849 0.000000 12.424479 12.491369 6.199622 10.392518 4.291295 9.121879 10.700028 11.607681 2.758822 7.952394 9.107517 6.674076 3.358255 6.669649 8.006857 10.870409 11.952272 2.179265 5.642868 1.097518 3.434598 2.176427 3.918393 3.442848 10.037761 11.694631 11.665835 12.473214 3.776744 2.561136 8.156102 10.092102 4.190445 2.886990 5.844422 8.272556 10.070829 11.186424 12.896057 11.191090 4.152289 0.000000 8.775667 10.377690 4.879729 7.525725 3.297564 6.363719 7.757497 8.781931 2.760334 5.182477 6.566263 4.459668 3.595916 4.111864 5.745677 7.476958 9.598822 2.177638 4.057559 3.433444 1.097123 3.918261 2.179523 3.443968 7.381045 8.850593 8.710885 9.476276 2.458601 3.703622 5.313311 7.578031 4.354424 4.307149 3.309417 6.278808 6.490358 7.851083 10.524809 9.125737 3.022429 4.341655 0.000000 12.570710 12.837016 8.032288 10.841711 5.810088 9.753684 10.810935 12.199532 4.733889 8.411252 10.091685 7.832898 5.367790 7.375656 9.237509 10.869642 12.611050 3.454813 7.185033 2.177303 3.917214 1.096003 3.438153 2.179976 10.003855 11.750508 12.441639 12.932496 5.575774 4.835469 8.286844 11.153572 6.373134 4.925079 6.358496 9.746680 10.150449 10.938747 13.644425 11.968711 5.252882 2.502647 5.014204 0.000000 8.975425 10.787016 7.064260 8.130115 5.120469 7.236329 7.904052 9.546293 4.737257 5.857773 7.871915 6.056271 5.521569 5.175745 7.362641 7.469358 10.403964 3.455565 6.020365 3.917044 2.178698 3.438759 1.096185 2.179600 7.329006 8.918586 9.721536 10.068408 4.784324 5.529653 5.506156 8.940432 6.484439 5.873678 4.146454 8.122227 6.606735 7.486847 11.426019 10.061100 4.413662 5.014501 2.506441 4.346498 0.000000 11.005475 12.039313 8.390215 9.829328 6.144256 8.930744 9.531883 11.272365 5.471361 7.504454 9.562132 7.583453 6.207286 6.753042 8.971224 9.324584 11.906826 3.950199 7.344124 3.444471 3.445739 2.182583 2.182231 1.095743 8.748126 10.461237 11.578932 11.839377 5.960411 5.959651 7.111513 10.655413 7.280206 6.118839 5.655692 9.689951 8.610944 9.223471 12.974881 11.458426 5.364487 4.347944 4.350350 2.513819 2.514478 0.000000 C19H22Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.12209999999976 AuxInfo=1/0/N:24,22,23,20,21,14,15,10,11,9,16,17,13,7,8,18,12,6,19,1,2,5,4,3/E:(2,3)(4,5)(6,7)(8,9)(11,12)(14,15)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,16.3,17.3,18.3,19.3,24.1/rA:46ClClO1NNC3CCCC3C3C3CC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;;s6;s6;;s5s9;s10s12;s11s12;s1s7;s2s8;s9;s3s5s12;s18;s18;s20;s21;s22s23;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s15;s16;s16;s17;s17;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3032215 0.0737628 0.0667144 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= 19306 NPrTT= 95834 LenC2= 15144 LenP2D= 45550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.87D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 280 280 280 280 280 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1840.32313409087 -1839.68103009623 0.642103994644 -1840.32977231438 -0.648742218151 -1840.65737788466 -0.327605570284 -1840.66075050840 -0.003372623741 -1840.69063912799 -0.029888619584 -1840.69249919360 -0.001860065609 -1840.69266671873 -0.000167525131 -1840.69270884191 -0.000042123184 -1840.69285933303 -0.000150491124 -1840.69286498799 -0.000005654956 -1840.69286317013 0.000001817865 -1840.69286637800 -0.000003207874 -1840.69286644948 -0.000000071477 -1840.69286645080 -0.000000001328 -1840.69286645097 -0.000000000168 -1840.69286645107 -0.000000000095 -1840.69286645100 0.000000000069 -1840.69286645 18 1.833350654060e+03 -8.627262327010e+03 2.803252689887e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523332 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= 660000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 6.10D+02 1.68D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 1.56D+02 2.58D+00. 138 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 4.35D-01 4.72D-02. 138 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 2.47D-04 1.41D-03. 91 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 3.98D-08 1.73D-05. 10 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 4.67D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 1.98D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 655 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.501 23.927 241.808 -21.218 32.221 177.687 525.713 68.415 468.621 -56.974 101.312 336.681 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5948.600S 2018-02-23T16:09:55.000+01:00 -100.69585 -100.69499 -18.71818 -14.03968 -14.01675 -9.99126 -9.96876 -9.96731 -9.96266 -9.95921 -9.95854 -9.93064 -9.92043 -9.91889 -9.91322 -9.91279 -9.91249 -9.91165 -9.91081 -9.91032 -9.91013 -9.90910 -9.90749 -9.90480 -9.17453 -9.17367 -7.00017 -6.99930 -6.98685 -6.98644 -6.98601 -6.98559 -0.93100 -0.88954 -0.83494 -0.78487 -0.78282 -0.78228 -0.76846 -0.71669 -0.70705 -0.69936 -0.68100 -0.67939 -0.66289 -0.64831 -0.60251 -0.58813 -0.57846 -0.55397 -0.55166 -0.54251 -0.52511 -0.51872 -0.49545 -0.47271 -0.47091 -0.46284 -0.43955 -0.43444 -0.42986 -0.41661 -0.41086 -0.40768 -0.40275 -0.39602 -0.39199 -0.38609 -0.38248 -0.37798 -0.37755 -0.37466 -0.36768 -0.35556 -0.35346 -0.34640 -0.34021 -0.33722 -0.32923 -0.32603 -0.31950 -0.31598 -0.30268 -0.30044 -0.29529 -0.27139 -0.26544 -0.26106 -0.26008 -0.25469 -0.23453 -0.23252 -0.22652 -0.20521 -0.19411 -0.18061 -0.05914 -0.04909 -0.04515 -0.04263 -0.03729 -0.03464 0.02306 0.05189 0.06699 0.07936 0.08257 0.08425 0.08959 0.09320 0.09882 0.10057 0.10630 0.10828 0.11287 0.11792 0.12352 0.12403 0.13086 0.13195 0.13742 0.14199 0.14584 0.14849 0.15504 0.16501 0.16832 0.17254 0.17482 0.17625 0.18789 0.18876 0.19136 0.20576 0.21205 0.22017 0.22623 0.22949 0.23725 0.24019 0.24188 0.24827 0.25358 0.25872 0.26927 0.27085 0.27701 0.28172 0.28360 0.28788 0.29237 0.30017 0.30496 0.30626 0.31314 0.31698 0.32294 0.33013 0.33530 0.34245 0.35044 0.35735 0.36056 0.36266 0.36392 0.36537 0.36712 0.36951 0.38029 0.38247 0.39156 0.39686 0.40295 0.40713 0.40950 0.41425 0.41790 0.42553 0.42794 0.43237 0.44126 0.44372 0.45481 0.45949 0.46628 0.47506 0.48317 0.48614 0.49126 0.50428 0.52209 0.52789 0.53461 0.54569 0.55779 0.56849 0.58829 0.60264 0.61213 0.61391 0.61724 0.62797 0.63284 0.64197 0.64446 0.65228 0.67137 0.67521 0.69315 0.69893 0.71100 0.73118 0.73407 0.75363 0.75650 0.76010 0.76767 0.78712 0.80238 0.81250 0.85318 0.86168 0.86881 0.88284 0.88701 0.89947 0.90133 0.90772 0.92118 0.92812 0.94491 0.94981 0.96449 0.96953 0.98366 0.99225 1.02424 1.02779 1.04205 1.04939 1.06696 1.08464 1.10056 1.10510 1.11353 1.11517 1.12193 1.12410 1.13485 1.14834 1.15147 1.15781 1.15969 1.17285 1.20507 1.22216 1.22837 1.23608 1.29563 1.33159 1.34788 1.38457 1.43174 1.46657 1.49093 1.49975 1.55453 1.71248 5.89777 5.89870 5.90526 5.91416 5.93179 5.93385 8.62716 8.68251 22.28455 22.30843 22.46643 22.47619 22.51518 22.52433 22.54814 22.57069 22.57468 22.57663 22.59943 22.61213 22.63929 22.66245 22.66600 22.67204 22.74422 22.77156 22.79297 31.50631 31.54544 41.57700 217.49737 217.55876 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.062975 -0.064528 -0.296877 -0.131003 -0.396752 0.466947 -0.419658 -0.419799 -0.542765 -0.388078 -0.360798 0.300280 -0.376687 -0.362174 -0.403433 -0.555971 -0.555200 0.469159 0.150614 -0.399648 -0.423421 -0.224213 -0.230878 -0.242778 0.237219 0.276388 0.239370 0.273739 0.226158 0.213788 0.221746 0.224898 0.264390 0.220660 0.207383 0.273689 0.289466 0.263825 0.265167 0.292653 0.316812 0.234515 0.246278 0.226327 0.226765 0.229400 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O N N C C C C C C C C C C C C C C C C C C C -0.062975 -0.064528 -0.296877 -0.131003 -0.079940 0.466947 0.093949 0.093310 -0.102819 -0.166333 -0.135900 0.300280 0.108364 -0.154791 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17.9885 22.0903 27.8890 35.0673 41.7780 57.2692 62.2735 78.3568 85.6359 91.8788 95.8980 128.4321 166.0021 175.6392 196.1142 227.6946 276.7224 304.4084 312.8964 334.3116 354.4694 377.1689 402.9404 405.1683 414.6108 437.9599 472.5342 489.5838 494.5385 498.9883 548.6334 559.2446 568.0152 575.6022 599.9772 604.9946 617.5038 633.9369 681.7043 705.0895 708.6554 754.4378 755.4512 757.8932 801.1571 808.6751 833.1499 856.2660 865.0524 868.0388 870.5370 919.7819 922.1431 936.1770 947.9983 969.3581 978.5126 984.9029 989.3745 990.8326 995.2338 1007.1819 1010.1346 1027.0987 1029.4608 1048.6494 1062.1454 1088.1321 1137.3229 1144.8494 1162.4849 1171.7714 1175.4721 1180.8326 1184.9777 1186.7358 1210.9257 1216.0146 1234.0828 1236.8720 1260.7958 1282.1841 1297.1599 1306.6077 1312.2538 1322.0978 1328.4767 1352.9142 1356.2102 1357.4482 1374.0405 1381.1504 1390.4338 1432.5483 1438.8311 1439.1105 1441.2491 1460.2400 1466.8582 1467.5305 1482.2774 1486.8533 1497.1776 1527.8731 1548.8359 1590.8483 1594.7018 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