Gaussian 09 GINC-KIMIK2027 CBGUSER 000260213 EM64L-G09RevD.01 20-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 297.0719999999998 0 1 AuxInfo=1/0/N:11,9,10,7,8,18,14,15,20,19,16,17,6,13,12,2,1,5,4,3/E:(2,3)(4,5)(7,8)(9,10)(11,12)(16,17)/CRV:6.3,7.3,8.3,11.3,12.3,14.3,15.3,19.1/rA:39ClClOO1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s3s4s5;s3;s13;s13;s14;s15;s16s17;s1s17;s2s16;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s15;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15368.inp" -scrdir="/scratch/" chk=000260213.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 000260213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 19 20 12 13 12 6 12 32 7 8 21 9 22 23 10 24 25 11 26 27 11 28 29 30 31 14 15 16 33 17 34 18 20 18 19 35 36 37 38 39 1.7887 1.7887 1.4111 1.3941 1.2089 1.4962 1.3816 1.0204 1.5407 1.5419 1.1263 1.5334 1.1083 1.1087 1.5325 1.1085 1.1074 1.534 1.1067 1.1074 1.5341 1.1072 1.1067 1.1074 1.1063 1.3943 1.4046 1.4031 1.0935 1.3983 1.0869 1.4003 1.4985 1.4039 1.4984 1.0918 1.108 1.11 1.11 1.1092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 12 5 5 5 7 7 8 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 11 11 28 9 9 9 10 10 30 3 3 4 3 3 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 17 17 36 2 2 2 16 16 38 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 12 32 32 7 8 21 8 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 4 5 5 14 15 15 16 33 33 17 34 34 18 20 20 18 19 19 17 35 35 17 36 37 36 37 37 16 38 39 38 39 39 122.676 119.8754 117.2905 119.4248 108.496 111.1706 107.1251 111.9093 109.2063 108.8037 113.145 109.9603 108.155 109.9421 109.5841 105.7743 112.791 108.4467 110.0404 109.6271 110.1094 105.5572 111.6037 110.1685 109.501 109.961 109.846 105.5847 111.3585 109.6235 110.0965 109.8826 110.0333 105.6911 111.35 109.7711 109.9325 109.7593 109.9574 105.9266 124.5033 106.2611 129.208 125.2779 111.8265 122.8835 117.9627 120.8293 121.2077 118.0038 119.759 122.234 120.5667 119.0782 120.3382 120.436 119.5897 119.9609 120.147 120.0899 119.7488 109.71 107.3585 107.5737 112.8801 111.1715 107.9352 110.0202 107.6309 107.3328 111.1045 112.6862 107.8607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 12 12 32 32 32 6 6 32 32 5 5 5 8 8 8 21 21 21 5 5 5 7 7 7 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 3 3 15 15 3 3 14 14 13 13 33 33 13 13 34 34 14 14 20 20 14 14 14 18 18 18 15 15 19 19 15 15 15 18 18 18 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 12 12 13 13 6 6 6 6 6 6 12 12 12 12 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 19 4 5 14 15 7 8 21 7 8 21 3 4 3 4 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 16 33 16 33 17 34 17 34 18 20 18 20 18 19 18 19 17 35 17 35 2 38 39 2 38 39 16 35 16 35 1 36 37 1 36 37 -10.9217 167.3178 -8.1129 173.1271 149.3622 -87.1683 31.5838 -51.5849 71.8845 -169.3633 165.4906 -16.3818 6.8839 -174.9884 73.1528 -50.2059 -165.2596 -49.8718 -173.2306 71.7157 -170.4026 66.2386 -48.8151 -70.9849 167.3985 52.3982 50.5113 -71.1054 173.8944 171.2761 49.6594 -65.3408 52.5763 -69.877 174.4201 175.9451 53.4918 -62.2111 -68.2042 169.3425 53.6396 -53.8858 -175.697 68.4416 67.0605 -54.7507 -170.612 -177.2305 60.9582 -54.9031 -55.3366 66.414 -177.4485 67.2355 -171.0138 -54.8764 -176.981 -55.2303 60.9071 56.0348 -65.7227 178.1324 177.6957 55.9382 -60.2068 -66.329 171.9135 55.7685 -178.4311 1.7713 0.1982 -179.5995 178.6082 -0.7627 -0.1864 -179.5573 -0.1429 -178.6545 179.6539 1.1423 0.1183 178.7854 179.4725 -1.8603 0.0836 178.702 178.5764 -2.8052 -132.3702 108.5404 -12.6353 49.1147 -69.9747 168.8496 -0.0712 -178.6943 -178.7335 2.6435 128.5036 8.823 -112.6353 -52.8228 -172.5034 66.0383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 68371 LenC2= 11154 LenP2D= 34387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.12D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00198 0.00454 0.00491 0.00520 0.00584 0.00821 0.01550 0.01582 0.01656 0.01803 0.01864 0.01962 0.02040 0.02056 0.02071 0.02089 0.02107 0.02187 0.02356 0.03340 0.03666 0.03896 0.04054 0.04320 0.04656 0.04796 0.04813 0.05451 0.05538 0.05598 0.06014 0.06273 0.06752 0.06938 0.07260 0.07285 0.07699 0.07929 0.08083 0.08123 0.08134 0.08280 0.08319 0.08905 0.12065 0.12136 0.14273 0.15388 0.15519 0.15591 0.15772 0.15914 0.15996 0.16000 0.16022 0.16123 0.18190 0.20548 0.21158 0.22056 0.22293 0.22788 0.23448 0.23538 0.23889 0.24807 0.24905 0.25118 0.25220 0.25665 0.26771 0.27345 0.27525 0.27989 0.28863 0.29011 0.29246 0.31096 0.32442 0.32599 0.32606 0.32654 0.32704 0.32754 0.32774 0.32816 0.32865 0.32884 0.32885 0.32911 0.32935 0.32957 0.32996 0.33070 0.33898 0.34347 0.34636 0.35200 0.39217 0.41470 0.41969 0.44311 0.44494 0.44761 0.45465 0.46051 0.46400 0.49052 0.68833 0.89933 RFO step: Lambda=-4.01991908D-08. 1 2 0.00066426 0.00000041 0.00000030 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 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 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 3.63025 3.62972 2.71612 2.67868 2.37028 2.80314 2.58145 1.92892 2.92617 2.93558 2.09029 2.92880 2.09197 2.09255 2.92185 2.09566 2.08882 2.92527 2.10002 2.09095 2.92555 2.09103 2.09636 2.09717 2.09161 2.66972 2.66599 2.68001 2.06241 2.67321 2.06867 2.67419 2.83559 2.67672 2.83360 2.07192 2.07706 2.07689 2.07701 2.07631 2.15303 2.12801 2.09699 2.05806 1.90753 1.94871 1.85741 1.93849 1.91590 1.89391 1.96522 1.91725 1.87783 1.93628 1.89751 1.86601 1.95855 1.88005 1.90405 1.91122 1.93995 1.86681 1.94171 1.92915 1.91059 1.90420 1.92761 1.84843 1.94378 1.91568 1.90971 1.92345 1.91015 1.85910 1.94193 1.90242 1.92234 1.90530 1.92560 1.86440 2.19320 1.87319 2.21679 2.18353 1.98642 2.11254 2.07620 2.10111 2.10577 2.09502 2.07680 2.11129 2.09727 2.08479 2.10111 2.08163 2.09664 2.10489 2.10369 2.08956 2.08985 1.94436 1.80869 1.81218 1.97719 1.97305 1.93446 1.94293 1.80940 1.81250 1.97469 1.97413 1.93643 -0.09073 3.05222 -0.30347 2.87797 2.73756 -1.39396 0.66971 -0.42142 1.73025 -2.48926 3.13365 -0.00656 0.00907 -3.13114 1.23466 -0.93276 -2.95800 -0.92305 -3.09047 1.16748 -3.01752 1.09825 -0.92699 -1.20695 2.97128 0.95081 0.92703 -1.17792 3.08480 3.03452 0.92957 -1.09090 0.94623 -1.17213 3.08152 3.10311 0.98474 -1.04479 -1.13286 3.03196 1.00243 -0.95690 -3.09181 1.15719 1.12994 -1.00498 -3.03916 -3.09445 1.05382 -0.98036 -0.96068 1.14134 -3.10169 1.17219 -3.00897 -0.96882 -3.08610 -0.98408 1.05607 0.96948 -1.13084 3.10861 3.09990 0.99958 -1.04415 -1.14435 3.03851 0.99477 -3.10047 0.05596 -0.00143 -3.12818 3.09998 -0.02974 -0.00357 -3.13329 0.00443 -3.13120 3.13114 -0.00449 0.00551 3.14053 3.13499 -0.01318 -0.00248 3.12486 3.13309 -0.02276 -1.59504 2.65870 0.43796 1.55253 -0.47691 -2.69765 -0.00252 -3.12985 -3.13751 0.01835 1.52534 -0.50579 -2.72499 -1.62292 2.62914 0.40994 0.00007 0.00001 -0.00004 0.00000 0.00006 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00004 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00005 0.00004 -0.00007 0.00006 0.00001 0.00001 0.00003 -0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00008 -0.00006 -0.00002 0.00006 0.00006 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00053 -0.00050 -0.00061 -0.00060 0.00077 0.00079 0.00080 0.00084 0.00086 0.00087 -0.00007 -0.00004 -0.00014 -0.00011 0.00001 -0.00001 0.00001 0.00004 0.00002 0.00004 -0.00007 -0.00009 -0.00008 0.00002 0.00006 0.00006 -0.00004 0.00001 0.00000 0.00007 0.00011 0.00011 -0.00005 -0.00001 -0.00003 0.00000 0.00004 0.00001 -0.00004 0.00000 -0.00003 0.00005 0.00002 0.00002 -0.00002 -0.00005 -0.00005 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00004 -0.00004 -0.00005 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00011 0.00020 0.00010 0.00018 -0.00014 -0.00001 -0.00012 0.00001 -0.00002 -0.00003 -0.00010 -0.00011 0.00006 0.00013 -0.00007 0.00000 -0.00004 -0.00012 -0.00003 -0.00011 0.00044 0.00042 0.00047 0.00043 0.00041 0.00046 0.00002 0.00010 -0.00005 0.00003 0.00010 0.00020 0.00008 0.00017 0.00027 0.00015 0.00047 0.00012 -0.00015 0.00000 0.00009 0.00006 0.00007 0.00001 -0.00006 0.00003 -0.00002 -0.00002 0.00003 0.00000 0.00003 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00006 0.00000 -0.00004 0.00003 -0.00003 0.00002 0.00007 -0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00013 0.00021 -0.00008 0.00002 -0.00013 -0.00005 0.00006 -0.00002 0.00011 0.00005 0.00000 -0.00009 0.00000 0.00005 -0.00002 -0.00003 0.00005 0.00002 -0.00007 0.00003 0.00000 -0.00001 -0.00007 -0.00004 0.00001 0.00001 0.00011 -0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00009 -0.00003 -0.00007 -0.00009 0.00009 -0.00001 0.00002 0.00009 -0.00010 0.00002 -0.00013 0.00011 -0.00002 -0.00004 0.00006 -0.00001 0.00000 0.00001 0.00001 0.00007 -0.00007 0.00006 -0.00018 -0.00013 0.00009 0.00001 0.00013 0.00004 0.00002 -0.00006 -0.00006 0.00001 0.00005 -0.00061 -0.00061 -0.00099 -0.00072 0.00104 0.00105 0.00108 0.00162 0.00163 0.00166 0.00011 0.00011 -0.00046 -0.00046 -0.00003 -0.00007 0.00001 0.00008 0.00004 0.00011 -0.00008 -0.00012 -0.00005 -0.00004 0.00002 -0.00002 -0.00006 0.00000 -0.00004 0.00002 0.00009 0.00005 -0.00008 -0.00004 -0.00011 -0.00005 -0.00001 -0.00008 -0.00004 0.00000 -0.00007 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00004 0.00002 0.00002 0.00004 -0.00007 -0.00007 -0.00005 0.00008 0.00008 0.00009 0.00004 0.00005 0.00003 0.00002 0.00003 0.00001 0.00008 0.00008 0.00007 0.00034 0.00041 0.00006 0.00013 -0.00031 -0.00019 -0.00006 0.00006 0.00000 -0.00006 -0.00007 -0.00012 -0.00002 -0.00008 -0.00014 -0.00020 -0.00007 -0.00005 -0.00001 0.00000 0.00017 0.00016 0.00012 0.00012 0.00010 0.00007 0.00008 0.00006 0.00014 0.00012 0.00148 0.00162 0.00136 0.00142 0.00156 0.00130 3.63073 3.62985 2.71597 2.67867 2.37036 2.80320 2.58152 1.92894 2.92611 2.93561 2.09027 2.92878 2.09201 2.09254 2.92188 2.09565 2.08882 2.92532 2.09999 2.09094 2.92557 2.09103 2.09635 2.09718 2.09161 2.66969 2.66600 2.68007 2.06241 2.67316 2.06870 2.67415 2.83561 2.67679 2.83357 2.07193 2.07704 2.07689 2.07701 2.07630 2.15303 2.12788 2.09721 2.05798 1.90755 1.94858 1.85736 1.93855 1.91588 1.89402 1.96527 1.91725 1.87774 1.93628 1.89756 1.86599 1.95852 1.88009 1.90407 1.91115 1.93998 1.86681 1.94170 1.92908 1.91054 1.90421 1.92762 1.84854 1.94377 1.91566 1.90970 1.92347 1.91014 1.85914 1.94194 1.90241 1.92234 1.90530 1.92559 1.86442 2.19329 1.87317 2.21673 2.18344 1.98651 2.11253 2.07622 2.10120 2.10567 2.09504 2.07667 2.11141 2.09724 2.08475 2.10117 2.08162 2.09664 2.10490 2.10369 2.08963 2.08978 1.94442 1.80851 1.81205 1.97727 1.97306 1.93459 1.94297 1.80942 1.81244 1.97463 1.97415 1.93649 -0.09134 3.05161 -0.30446 2.87724 2.73860 -1.39292 0.67079 -0.41979 1.73187 -2.48761 3.13376 -0.00645 0.00861 -3.13160 1.23463 -0.93282 -2.95799 -0.92298 -3.09043 1.16759 -3.01761 1.09813 -0.92704 -1.20700 2.97130 0.95080 0.92697 -1.17792 3.08477 3.03454 0.92966 -1.09085 0.94615 -1.17217 3.08141 3.10306 0.98474 -1.04486 -1.13290 3.03196 1.00236 -0.95688 -3.09180 1.15717 1.12995 -1.00497 -3.03918 -3.09446 1.05380 -0.98041 -0.96067 1.14136 -3.10166 1.17212 -3.00904 -0.96887 -3.08603 -0.98400 1.05617 0.96952 -1.13080 3.10864 3.09993 0.99961 -1.04414 -1.14428 3.03859 0.99484 -3.10013 0.05637 -0.00136 -3.12805 3.09967 -0.02993 -0.00362 -3.13323 0.00442 -3.13125 3.13107 -0.00461 0.00549 3.14045 3.13485 -0.01337 -0.00254 3.12481 3.13308 -0.02276 -1.59488 2.65885 0.43809 1.55265 -0.47681 -2.69758 -0.00244 -3.12979 -3.13737 0.01847 1.52682 -0.50416 -2.72363 -1.62150 2.63070 0.41124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000009 0.004052 0.000664 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.878264e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 19 20 12 13 12 6 12 32 7 8 21 9 22 23 10 24 25 11 26 27 11 28 29 30 31 14 15 16 33 17 34 18 20 18 19 35 36 37 38 39 1.921 1.9208 1.4373 1.4175 1.2543 1.4834 1.366 1.0207 1.5485 1.5534 1.1061 1.5499 1.107 1.1073 1.5462 1.109 1.1054 1.548 1.1113 1.1065 1.5481 1.1065 1.1093 1.1098 1.1068 1.4128 1.4108 1.4182 1.0914 1.4146 1.0947 1.4151 1.5005 1.4165 1.4995 1.0964 1.0991 1.099 1.0991 1.0987 -DE/DX = 0.0001|-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 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 12 6 6 12 5 5 5 7 7 8 6 6 6 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 11 11 28 9 9 9 10 10 30 3 3 4 3 3 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 17 17 36 2 2 2 16 16 38 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 13 12 32 32 7 8 21 8 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 4 5 5 14 15 15 16 33 33 17 34 34 18 20 20 18 19 19 17 35 35 17 36 37 36 37 37 16 38 39 38 39 39 123.3593 121.926 120.1489 117.918 109.2936 111.653 106.4215 111.0673 109.7728 108.5132 112.5986 109.8503 107.5916 110.9408 108.7193 106.9147 112.2168 107.7187 109.0942 109.5047 111.151 106.9602 111.2518 110.5322 109.4686 109.1025 110.4439 105.907 111.3704 109.7605 109.4185 110.2056 109.4437 106.5186 111.2643 109.0005 110.1419 109.1659 110.3289 106.8221 125.6608 107.3261 127.013 125.1072 113.8135 121.0396 118.9577 120.3848 120.6519 120.0361 118.9921 120.9682 120.1647 119.4496 120.3848 119.2686 120.1288 120.6015 120.5323 119.723 119.7396 111.4037 103.6305 103.8302 113.2844 113.0475 110.8362 111.3218 103.6711 103.8488 113.1414 113.1096 110.9495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 12 12 12 32 32 32 6 6 32 32 5 5 5 8 8 8 21 21 21 5 5 5 7 7 7 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 3 3 15 15 3 3 14 14 13 13 33 33 13 13 34 34 14 14 20 20 14 14 14 18 18 18 15 15 19 19 15 15 15 18 18 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 13 13 6 6 6 6 6 6 12 12 12 12 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 4 5 14 15 7 8 21 7 8 21 3 4 3 4 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 11 28 29 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 9 30 31 9 30 31 9 30 31 16 33 16 33 17 34 17 34 18 20 18 20 18 19 18 19 17 35 17 35 2 38 39 2 38 39 16 35 16 35 1 36 37 1 36 -5.1986 174.8792 -17.3878 164.8953 156.8508 -79.8682 38.3717 -24.1453 99.1358 -142.6243 179.5451 -0.3757 0.5199 -179.4009 70.7407 -53.443 -169.4809 -52.887 -177.0707 66.8914 -172.8913 62.925 -53.1129 -69.1534 170.2416 54.4777 53.1151 -67.4899 176.7461 173.8653 53.2603 -62.5037 54.2152 -67.1583 176.5583 177.7951 56.4216 -59.8618 -64.9082 173.7182 57.4348 -54.8262 -177.1477 66.3023 64.7406 -57.5809 -174.131 -177.299 60.3795 -56.1706 -55.0431 65.394 -177.7139 67.1617 -172.4011 -55.509 -176.8207 -56.3836 60.5085 55.5471 -64.7925 178.1101 177.6114 57.2718 -59.8256 -65.5667 174.0937 56.9963 -177.644 3.2064 -0.0818 -179.2315 177.6157 -1.704 -0.2044 -179.5242 0.2537 -179.4043 179.401 -0.257 0.3156 179.9389 179.6217 -0.7549 -0.1419 179.0411 179.5129 -1.3042 -91.3893 152.3321 25.0934 88.9534 -27.3251 -154.5638 -0.1442 -179.3271 -179.7658 1.0514 87.3954 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.0719999999998 AuxInfo=1/0/N:11,9,10,7,8,18,14,15,20,19,16,17,6,13,12,2,1,5,4,3/E:(2,3)(4,5)(7,8)(9,10)(11,12)(16,17)/CRV:6.3,7.3,8.3,11.3,12.3,14.3,15.3,19.1/rA:39ClClOO1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s3s4s5;s3;s13;s13;s14;s15;s16s17;s1s17;s2s16;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s15;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.056131 0.000000 6.046586 6.214131 0.000000 7.736903 6.301373 2.320551 0.000000 8.185378 7.957688 2.234189 2.341281 0.000000 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4.957267 3.407721 2.158787 1.107327 2.824106 2.174806 3.386706 2.825031 4.562754 6.956953 7.479593 7.974333 8.892674 9.312282 9.712068 10.458695 9.682241 2.444218 1.779042 0.000000 11.147899 9.948186 5.435724 4.137136 3.439850 2.166010 2.832959 1.108973 3.400199 2.182998 2.835186 4.156796 6.604159 6.975216 7.692014 8.343150 8.952745 9.231778 10.158248 9.029695 2.432661 3.836497 2.648263 0.000000 9.804949 8.730195 4.173608 2.872101 2.716913 2.181373 3.507390 1.105354 3.994204 2.201322 3.522238 2.973016 5.189237 5.551355 6.249716 6.862350 7.441811 7.698800 8.647266 7.598823 2.513058 4.344106 3.823821 1.779546 0.000000 9.175290 10.155383 4.514137 5.172701 2.854271 2.897605 2.201168 3.430416 1.111281 2.850346 2.181088 4.159903 5.914834 6.950776 6.451568 8.278544 7.864076 8.672158 8.684478 9.448469 3.914620 2.532843 3.101555 4.104116 4.257801 0.000000 10.788616 11.370874 6.046122 6.284598 4.087818 3.525312 2.183908 3.990488 1.106481 3.517541 2.194791 5.453771 7.458412 8.362977 8.110044 9.734508 9.517193 10.244824 10.386934 10.798193 4.347175 2.535764 2.486264 4.218071 5.037234 1.770102 0.000000 10.992189 11.019237 5.721411 5.210571 4.117907 3.525966 3.989802 2.184472 3.515903 1.106526 2.191906 4.878283 6.894751 7.600956 7.628721 8.886837 8.913038 9.471295 9.863170 9.816387 4.337004 5.040116 4.211812 2.501318 2.542499 3.854744 4.360196 0.000000 9.310078 9.882768 4.219333 4.340457 2.849255 2.866217 3.402734 2.182161 2.841040 1.109347 2.184204 3.660240 5.452064 6.359816 6.060309 7.641345 7.396457 8.089409 8.286144 8.734060 3.874176 4.235052 4.073033 3.096071 2.512027 2.686452 3.853844 1.775692 0.000000 11.855803 11.830321 6.537436 6.102531 4.428099 3.403776 2.833996 2.831336 2.178644 2.180922 1.109775 5.616601 7.902372 8.642733 8.705684 10.034909 10.089618 10.682533 11.068080 10.968684 4.181288 3.845629 2.650630 2.659363 3.845906 3.091045 2.498403 2.503118 3.095325 0.000000 11.091160 11.986684 6.256908 6.430258 4.495018 4.015412 3.517159 3.516822 2.191191 2.193712 1.106831 5.685517 7.611205 8.583030 8.150583 9.911674 9.540314 10.334831 10.323603 11.023609 5.036300 4.367549 3.833693 3.843964 4.368105 2.490700 2.540866 2.535857 2.507516 1.779786 0.000000 7.468290 7.944528 2.320164 3.221528 1.020742 2.182475 2.617076 3.141541 2.823251 3.304690 3.630287 2.052731 3.732792 4.716075 4.456037 6.052663 5.853679 6.524691 6.860860 7.211631 2.953560 2.664608 3.694064 4.098775 3.483388 2.240765 3.727851 4.350492 2.826719 4.500393 4.226832 0.000000 6.399881 3.700788 2.789153 2.251271 4.098315 5.005008 6.276862 5.664725 7.191103 6.653573 7.661446 2.774372 2.178704 1.091383 3.445496 2.186460 3.938676 3.448000 5.438124 2.737178 4.651890 6.180087 6.955149 6.384782 5.058974 6.880160 8.138412 7.321690 6.257016 8.274469 8.435982 4.676930 0.000000 3.637619 6.383948 2.536710 4.779052 4.547108 6.018936 6.781043 6.605713 6.820667 6.635589 7.360550 3.948592 2.164657 3.439188 1.094692 3.921462 2.189314 3.443613 2.753983 5.421917 6.456772 6.644902 7.839560 7.684132 6.321821 5.932882 7.645247 7.358347 5.691457 8.368332 7.620559 4.174502 4.335007 0.000000 3.730846 3.647793 5.320923 6.303573 7.508196 8.795883 9.904822 9.370089 10.428765 9.911759 10.923032 6.307473 3.909665 3.446864 3.436760 2.177895 2.179280 1.096413 2.744719 2.739287 8.735016 9.696118 10.792517 10.284091 8.730051 9.755377 11.333535 10.512518 9.149179 11.771783 11.410442 7.616553 4.352394 4.353735 0.000000 2.427695 6.924075 4.938588 6.922063 7.036504 8.490862 9.302020 8.939670 9.262047 8.887772 9.693385 6.306208 4.097995 4.884306 2.710324 4.604918 2.181631 3.420597 1.099133 5.921375 8.893496 9.171992 10.358645 10.023690 8.522661 8.329097 10.069291 9.471365 7.875802 10.728500 9.834801 6.689620 5.954061 2.531995 3.746903 0.000000 2.430581 6.018553 5.783028 7.416191 8.018399 9.442411 10.392405 9.923992 10.561781 10.090766 11.008045 7.058335 4.602065 4.884193 3.428006 4.095640 2.178688 2.697098 1.099043 5.094257 9.663727 10.221848 11.400581 10.959499 9.381954 9.705013 11.413651 10.658653 9.146853 11.989107 11.265233 7.843135 5.956632 3.779430 2.484074 1.809794 0.000000 6.125459 2.428026 5.885397 5.868809 7.706717 8.710911 9.996259 9.196587 10.801964 10.056708 11.195477 6.360429 4.586398 3.416572 4.864735 2.180809 4.102909 2.707898 5.108780 1.099107 8.374750 9.862342 10.699214 9.925140 8.421287 10.356281 11.761695 10.577786 9.508931 11.871779 11.861284 8.127784 3.745601 5.944094 2.505125 6.002952 4.902503 0.000000 6.966932 2.430405 5.102163 4.477480 6.546904 7.353245 8.681088 7.841687 9.635013 8.876875 10.007045 5.203613 4.074645 2.682871 4.861281 2.180138 4.611094 3.427699 5.933614 1.098737 6.880245 8.591067 9.273965 8.460163 7.072198 9.339233 10.595793 9.403558 8.484879 10.573763 10.778105 7.135561 2.475871 5.932095 3.759394 6.701788 6.017720 1.810752 0.000000 0.3858652 0.1077626 0.0906678 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= 233 233 233 233 233 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 13861 NPrTT= 68371 LenC2= 11140 LenP2D= 34195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.87D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1706.72860780243 -1706.71808377831 0.010524024116 -1707.00504773600 -0.286963957686 -1706.81038234732 0.194665388677 -1707.10637938455 -0.295997037223 -1707.13005609588 -0.023676711332 -1707.13113517175 -0.001079075876 -1707.13123679016 -0.000101618405 -1707.13124942626 -0.000012636101 -1707.13181031157 -0.000560885314 -1707.13181038583 -0.000000074255 -1707.13181090014 -0.000000514309 -1707.13181142487 -0.000000524732 -1707.13181145840 -0.000000033530 -1707.13181146037 -0.000000001967 -1707.13181146082 -0.000000000458 -1707.13181146088 -0.000000000052 -1707.13181146092 -0.000000000043 -1707.13181146 18 1.701499587771e+03 -7.476260483026e+03 2.339857845792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.27997894e+00 -1.27087731e-01 -9.76367844e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.031602183 0.024204386 0.013140609 0.032915513 0.013417440 0.021055481 -0.008072722 0.009194369 -0.004295691 0.006632619 -0.057920453 0.031176188 -0.007262489 -0.018333383 0.002676251 0.010726830 -0.001153915 0.011943265 -0.002187185 -0.001333310 0.010541650 0.001099954 -0.009408327 -0.001334331 -0.004958635 0.005635162 0.002169215 -0.002325558 -0.002725764 -0.006790862 -0.005447213 0.004143423 -0.005714264 -0.023556124 0.058237718 -0.025203465 -0.005153154 0.006161906 -0.009330337 -0.000344031 -0.006671306 0.009231039 0.004693108 -0.003568073 0.003949689 -0.000255226 -0.003857295 -0.000598832 -0.000703688 0.001957608 -0.007999729 0.003981908 -0.002268335 -0.001791819 -0.020279281 -0.012763899 -0.024216101 -0.022199806 -0.024703872 -0.008581061 -0.000129187 0.009693974 -0.009309224 0.001317272 -0.002019531 -0.000913301 -0.001102091 -0.000344344 -0.001934410 -0.001520825 0.001044244 0.000805480 0.001174363 0.000536496 0.001674030 0.001719212 0.001478783 -0.001925247 0.000807780 0.000276652 0.000320425 0.000482843 -0.000244083 -0.000024676 0.001371616 0.001937438 -0.000247062 0.000007821 -0.001595134 0.001557157 -0.000380216 0.000684099 -0.000661568 0.004977269 0.000856173 0.000405894 0.002143491 0.001506821 -0.001816506 -0.002807233 0.002609155 -0.002133981 0.001631058 0.000308942 0.000439787 0.000739511 -0.004254971 0.002960579 -0.000354060 0.003037610 0.003218708 -0.000014908 0.003358267 0.002750217 0.001029280 0.002885325 -0.005193199 0.058237718 0.011985841 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1707.15395470693 -1707.15396784606 -0.000013139128 -1707.15396783377 0.000000012295 -1707.15396793556 -0.000000101797 -1707.15396795949 -0.000000023922 -1707.15396796350 -0.000000004017 -1707.15396796389 -0.000000000385 -1707.15396796386 0.000000000025 -1707.15396796 8 1.700625176182e+03 -7.426334231558e+03 2.315397532465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.680853 -100.677992 -18.820674 -18.758810 -14.039440 -10.058731 -9.985745 -9.963116 -9.959628 -9.951398 -9.937593 -9.936011 -9.923792 -9.921296 -9.919783 -9.909753 -9.907390 -9.900572 -9.899038 -9.898724 -9.159316 -9.156459 -6.985226 -6.982371 -6.971427 -6.971343 -6.968572 -6.968480 -1.021474 -0.948892 -0.868335 -0.807630 -0.770063 -0.760824 -0.750269 -0.705342 -0.703280 -0.681506 -0.679159 -0.625650 -0.622385 -0.605567 -0.563669 -0.559098 -0.543843 -0.535355 -0.510360 -0.496152 -0.465063 -0.457023 -0.442797 -0.431905 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74384 1.22403 0.97410 1.01245 1.08089 0.93267 1.80125 1.78753 1.79832 0.22812 0.22925 0.22831 0.89680 0.72123 0.85989 0.96170 0.69586 0.90363 0.74384 1.22403 0.97409 1.01245 1.08084 0.93285 1.80057 1.80035 1.78619 0.22815 0.22819 0.22934 0.88832 0.88528 0.70446 0.94722 0.94828 0.66662 1.13230 0.85940 0.94230 0.89434 0.99737 1.19324 1.25345 0.21640 0.40167 0.45299 1.13251 0.85919 0.97300 0.85553 1.27246 1.03162 1.08271 0.42039 0.24718 0.39179 1.15911 0.83117 0.82175 0.71640 0.96054 1.00903 1.15456 0.12275 0.18873 0.43241 1.17439 0.81413 0.73148 0.59268 0.79022 0.88153 0.90742 0.03191 0.03742 0.08743 1.17428 0.81421 0.72121 0.65306 0.89403 0.88169 0.88726 0.15249 0.13558 0.14175 1.17430 0.81422 0.72366 0.63505 0.91073 0.88399 0.86467 0.18444 0.15216 0.07889 1.17430 0.81427 0.72257 0.62297 0.89766 0.88628 0.86898 0.18517 0.14721 0.09178 1.17429 0.81428 0.72235 0.62636 0.88771 0.88604 0.88264 0.13829 0.12749 0.13912 1.17430 0.81428 0.72302 0.62264 0.88333 0.87647 0.89315 0.14566 0.10530 0.13939 1.17452 0.81431 0.80019 0.14702 0.83690 0.83757 0.79224 0.10263 0.09476 0.14980 1.17445 0.81400 0.77602 0.29091 0.74052 0.90939 0.88249 -0.06232 0.01241 0.04537 1.17434 0.81397 0.75039 0.59086 0.91972 0.86719 0.84182 0.06537 0.22648 0.22268 1.17434 0.81399 0.74938 0.59398 0.92155 0.86922 0.83698 0.13032 0.21881 0.23873 1.17439 0.81399 0.75800 0.35883 0.90910 0.85316 0.82763 -0.25628 -0.04617 0.02626 1.17438 0.81405 0.75889 0.34088 0.90831 0.84856 0.83620 -0.25015 -0.03751 0.02395 1.17437 0.81397 0.75078 0.59069 0.93570 0.85126 0.82900 0.23767 0.16585 0.18580 1.17443 0.81406 0.72604 0.89269 0.95228 0.76546 0.87922 0.25834 0.12768 0.18706 1.17443 0.81405 0.72594 0.89662 0.94565 0.90344 0.74779 0.25599 0.19218 0.12317 0.51516 0.23062 0.51322 0.26490 0.51222 0.28037 0.51267 0.28869 0.51299 0.24594 0.51543 0.30041 0.51433 0.27211 0.51458 0.27787 0.51321 0.28361 0.51322 0.29131 0.51504 0.27933 0.48981 0.18083 0.50521 0.18933 0.51103 0.22158 0.51419 0.23640 0.51060 0.22089 0.51064 0.22116 0.51069 0.22288 0.51029 0.21507 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.079861 -0.081065 -0.343461 -0.266376 -0.396464 -0.048591 -0.455561 -0.422097 -0.411188 -0.398584 -0.377546 0.250053 0.416761 -0.472820 -0.547299 0.581097 0.582443 -0.535101 -0.777256 -0.779247 0.254222 0.221879 0.207410 0.198646 0.241067 0.184159 0.213561 0.207550 0.203179 0.195470 0.205631 0.329358 0.305460 0.267390 0.249418 0.268504 0.268194 0.266425 0.274638 0.00000 -1.94022428e+00 -2.01078763e-01 -1.21088444e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9316 -0.5111 -3.0778 5.8356 -124.1230 -140.5313 -134.8926 -14.5311 -15.4221 1.9284 9.0593 -7.3490 -1.7104 -14.5311 -15.4221 1.9284 -287.7967 -73.8976 -59.6733 -92.3222 -70.8752 -62.6171 -79.6031 4.4542 -4.5488 13.6827 -11646.2657 -2072.7814 -1543.2121 -571.3741 -422.6514 -519.4839 549.1212 -182.8531 506.3962 -2446.5998 -2299.2504 -604.9462 266.6715 33.3957 -39.0467 0 -1707.153968 7.026E-9 1.828E-5 6.7353832,-5.4637733,-1.2716099,-10.8035491,-11.4659185,1.4337553 C01 [X(C15H19Cl2N1O2)] -1.9402243 -0.2010788 -1.2108844 @ 0.000021195 0.000062726 0.000016962 0.000004438 0.000002955 0.000004680 -0.000036742 -0.000025847 0.000032234 -0.000001748 -0.000055197 0.000023063 -0.000026362 0.000018579 -0.000005357 -0.000026081 -0.000014405 0.000027229 0.000004347 0.000000727 -0.000012682 0.000016807 -0.000008932 0.000002594 0.000003925 0.000022035 0.000002170 -0.000004045 -0.000002215 -0.000008328 -0.000007273 -0.000002959 -0.000001270 0.000047749 0.000062887 -0.000046539 -0.000002286 0.000011803 -0.000029219 -0.000027279 0.000019925 0.000007490 0.000026338 -0.000019407 -0.000010335 0.000018617 -0.000003447 -0.000014804 -0.000010682 0.000008208 -0.000009526 -0.000000120 -0.000013488 0.000014758 -0.000029282 -0.000074977 -0.000045445 0.000002696 -0.000004727 0.000014165 0.000005837 0.000016514 0.000003455 0.000004681 0.000005832 0.000005569 0.000005671 -0.000001716 0.000005147 -0.000002155 0.000002348 0.000000686 -0.000000415 -0.000002462 0.000004531 0.000001288 -0.000009725 0.000004495 -0.000001120 -0.000005713 0.000006056 -0.000000835 -0.000005225 0.000006513 -0.000002741 -0.000002060 0.000005816 0.000000289 -0.000001075 0.000005691 0.000000277 -0.000002432 0.000002199 0.000018872 0.000009557 0.000005240 0.000010267 -0.000006930 -0.000003609 -0.000013887 0.000000783 -0.000001180 0.000001607 0.000005427 -0.000006732 -0.000000670 0.000010641 0.000003154 -0.000000028 -0.000005106 -0.000001082 -0.000001264 0.000002438 -0.000008491 0.000000111 0.000004660 0.000000699 297.0719999999998 AuxInfo=1/0/N:11,9,10,7,8,18,14,15,20,19,16,17,6,13,12,2,1,5,4,3/E:(2,3)(4,5)(7,8)(9,10)(11,12)(16,17)/CRV:6.3,7.3,8.3,11.3,12.3,14.3,15.3,19.1/rA:39ClClOO1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s3s4s5;s3;s13;s13;s14;s15;s16s17;s1s17;s2s16;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s15;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000260213 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H19Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.0719999999998 0 1 AuxInfo=1/0/N:11,9,10,7,8,18,14,15,20,19,16,17,6,13,12,2,1,5,4,3/E:(2,3)(4,5)(7,8)(9,10)(11,12)(16,17)/CRV:6.3,7.3,8.3,11.3,12.3,14.3,15.3,19.1/rA:39ClClOO1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s3s4s5;s3;s13;s13;s14;s15;s16s17;s1s17;s2s16;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s15;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16223.inp" -scrdir="/scratch/" chk=000260213-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 000260213 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000326 0.000067 0.082490 0.027415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.292062e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1703.1575018669 254 580 254 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0719999999998 AuxInfo=1/0/N:11,9,10,7,8,18,14,15,20,19,16,17,6,13,12,2,1,5,4,3/E:(2,3)(4,5)(7,8)(9,10)(11,12)(16,17)/CRV:6.3,7.3,8.3,11.3,12.3,14.3,15.3,19.1/rA:39ClClOO1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s3s4s5;s3;s13;s13;s14;s15;s16s17;s1s17;s2s16;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s15;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.319661 0.000000 5.736140 5.940435 0.000000 7.747664 5.888628 2.396069 0.000000 7.848420 7.535688 2.258627 2.345694 0.000000 9.319465 8.463977 3.683909 2.916949 1.483358 0.000000 9.965217 9.539150 4.669486 4.353916 2.473043 1.548465 0.000000 10.107777 9.301688 4.435267 3.430575 2.512773 1.553440 2.557394 0.000000 10.107335 10.541624 5.112739 5.281467 3.102366 2.577637 1.549852 2.991455 0.000000 10.237230 10.317341 4.888580 4.540974 3.123535 2.572975 2.985848 1.546174 2.555630 0.000000 10.852865 11.219670 5.686625 5.577223 3.712098 3.005898 2.556861 2.555750 1.547987 1.548132 0.000000 7.129049 6.318488 1.437310 1.254295 1.366045 2.491902 3.739042 3.249992 4.460070 4.048170 4.926133 0.000000 4.813593 4.838942 1.417494 2.954295 3.614014 4.965136 6.031758 5.636588 6.530031 6.155901 7.060947 2.513127 0.000000 5.357542 3.636183 2.511684 2.902539 4.343784 5.480989 6.682576 6.135689 7.418866 6.919855 7.915859 3.041587 1.412755 0.000000 3.601183 5.342960 2.369485 4.309115 4.603741 6.044206 6.971022 6.657580 7.232262 6.919698 7.764252 3.716614 1.410782 2.457961 0.000000 4.871655 2.834940 3.775577 4.254409 5.743984 6.898305 8.091701 7.508064 8.799093 8.255154 9.286232 4.450674 2.438705 1.418200 2.827021 0.000000 2.835721 4.839069 3.687468 5.318691 5.944885 7.354960 8.331356 7.942340 8.642187 8.257012 9.158033 4.940228 2.447299 2.847350 1.414600 2.458769 0.000000 3.667198 3.620432 4.225198 5.287028 6.414497 7.713859 8.816487 8.305195 9.334624 8.842659 9.834813 5.226315 2.813318 2.455760 2.442683 1.415119 1.416458 0.000000 1.921048 5.945415 4.891723 6.726267 7.105887 8.557564 9.429246 9.106562 9.564618 9.236061 10.073325 6.234964 3.820730 4.346818 2.525655 3.834092 1.499476 2.533225 0.000000 6.000895 1.920768 5.031508 4.928950 6.761033 7.738994 8.993872 8.316411 9.858988 9.235268 10.315538 5.426505 3.811934 2.520997 4.327510 1.500529 3.833530 2.530262 5.062743 0.000000 9.573099 7.964905 3.966393 2.635320 2.086048 1.106134 2.186351 2.174378 3.525369 3.511575 3.979476 2.623689 5.075999 5.314746 6.306202 6.709809 7.520681 7.685005 8.828949 7.365717 0.000000 9.569510 9.170071 4.603734 4.536575 2.671607 2.188013 1.107025 3.516333 2.203171 3.993741 3.523424 3.842735 5.911849 6.551909 6.821180 7.924468 8.147704 8.625875 9.231008 8.827000 2.542531 0.000000 11.014396 10.182702 5.634825 4.957266 3.407721 2.158786 1.107327 2.824106 2.174806 3.386706 2.825031 4.562754 6.956952 7.479593 7.974333 8.892674 9.312282 9.712068 10.458695 9.682242 2.444218 1.779041 0.000000 11.147900 9.948187 5.435724 4.137137 3.439850 2.166010 2.832959 1.108974 3.400199 2.182998 2.835186 4.156797 6.604159 6.975216 7.692015 8.343150 8.952746 9.231778 10.158249 9.029696 2.432661 3.836497 2.648263 0.000000 9.804949 8.730196 4.173608 2.872101 2.716913 2.181372 3.507389 1.105353 3.994204 2.201322 3.522238 2.973016 5.189236 5.551355 6.249716 6.862350 7.441811 7.698800 8.647266 7.598824 2.513057 4.344106 3.823821 1.779546 0.000000 9.175291 10.155383 4.514137 5.172701 2.854271 2.897606 2.201168 3.430416 1.111282 2.850346 2.181088 4.159904 5.914834 6.950776 6.451568 8.278544 7.864076 8.672158 8.684479 9.448469 3.914620 2.532843 3.101555 4.104117 4.257801 0.000000 10.788616 11.370874 6.046121 6.284597 4.087817 3.525312 2.183907 3.990488 1.106481 3.517540 2.194791 5.453771 7.458411 8.362976 8.110045 9.734507 9.517193 10.244823 10.386934 10.798192 4.347175 2.535764 2.486264 4.218071 5.037233 1.770102 0.000000 10.992190 11.019238 5.721411 5.210571 4.117907 3.525966 3.989802 2.184471 3.515903 1.106527 2.191906 4.878283 6.894750 7.600956 7.628722 8.886837 8.913038 9.471294 9.863171 9.816387 4.337004 5.040116 4.211812 2.501318 2.542499 3.854744 4.360196 0.000000 9.310079 9.882768 4.219333 4.340457 2.849255 2.866218 3.402734 2.182161 2.841041 1.109347 2.184205 3.660240 5.452063 6.359816 6.060309 7.641345 7.396457 8.089408 8.286144 8.734060 3.874175 4.235052 4.073033 3.096071 2.512026 2.686452 3.853843 1.775693 0.000000 11.855803 11.830321 6.537436 6.102531 4.428099 3.403775 2.833995 2.831335 2.178644 2.180922 1.109775 5.616601 7.902372 8.642733 8.705684 10.034909 10.089619 10.682532 11.068080 10.968684 4.181288 3.845629 2.650629 2.659362 3.845905 3.091045 2.498403 2.503117 3.095325 0.000000 11.091160 11.986684 6.256908 6.430257 4.495018 4.015412 3.517159 3.516821 2.191191 2.193712 1.106830 5.685517 7.611204 8.583030 8.150584 9.911674 9.540315 10.334831 10.323604 11.023609 5.036300 4.367549 3.833693 3.843964 4.368104 2.490700 2.540866 2.535857 2.507515 1.779787 0.000000 7.468291 7.944529 2.320164 3.221528 1.020742 2.182476 2.617076 3.141541 2.823251 3.304689 3.630287 2.052732 3.732792 4.716075 4.456037 6.052663 5.853680 6.524691 6.860861 7.211632 2.953559 2.664608 3.694064 4.098775 3.483388 2.240764 3.727851 4.350492 2.826719 4.500393 4.226832 0.000000 6.399882 3.700788 2.789153 2.251272 4.098315 5.005008 6.276862 5.664725 7.191103 6.653572 7.661446 2.774372 2.178704 1.091383 3.445497 2.186460 3.938677 3.448001 5.438124 2.737179 4.651890 6.180087 6.955149 6.384782 5.058974 6.880160 8.138412 7.321691 6.257016 8.274469 8.435982 4.676931 0.000000 3.637620 6.383948 2.536710 4.779053 4.547108 6.018937 6.781044 6.605713 6.820668 6.635589 7.360551 3.948593 2.164657 3.439189 1.094693 3.921462 2.189315 3.443612 2.753983 5.421917 6.456772 6.644903 7.839560 7.684132 6.321822 5.932882 7.645247 7.358347 5.691457 8.368332 7.620559 4.174503 4.335007 0.000000 3.730846 3.647793 5.320923 6.303574 7.508197 8.795884 9.904822 9.370089 10.428766 9.911759 10.923033 6.307472 3.909666 3.446864 3.436760 2.177895 2.179280 1.096414 2.744719 2.739287 8.735016 9.696119 10.792517 10.284091 8.730051 9.755378 11.333535 10.512518 9.149179 11.771784 11.410442 7.616553 4.352395 4.353735 0.000000 2.427695 6.924075 4.938589 6.922064 7.036505 8.490864 9.302021 8.939670 9.262048 8.887772 9.693386 6.306209 4.097996 4.884306 2.710325 4.604918 2.181631 3.420597 1.099134 5.921375 8.893496 9.171992 10.358645 10.023691 8.522661 8.329098 10.069291 9.471366 7.875802 10.728500 9.834802 6.689621 5.954062 2.531995 3.746904 0.000000 2.430581 6.018553 5.783028 7.416191 8.018399 9.442412 10.392405 9.923992 10.561781 10.090766 11.008045 7.058334 4.602065 4.884192 3.428005 4.095639 2.178687 2.697097 1.099043 5.094256 9.663726 10.221848 11.400580 10.959500 9.381954 9.705013 11.413650 10.658653 9.146853 11.989106 11.265233 7.843135 5.956631 3.779429 2.484074 1.809793 0.000000 6.125460 2.428026 5.885397 5.868809 7.706717 8.710911 9.996259 9.196587 10.801965 10.056707 11.195477 6.360429 4.586398 3.416572 4.864735 2.180809 4.102909 2.707899 5.108780 1.099106 8.374750 9.862343 10.699213 9.925140 8.421287 10.356281 11.761695 10.577786 9.508931 11.871779 11.861284 8.127784 3.745601 5.944094 2.505125 6.002952 4.902503 0.000000 6.966933 2.430406 5.102164 4.477480 6.546905 7.353245 8.681088 7.841687 9.635013 8.876875 10.007045 5.203613 4.074645 2.682871 4.861281 2.180138 4.611094 3.427700 5.933614 1.098738 6.880245 8.591067 9.273965 8.460163 7.072198 9.339233 10.595793 9.403559 8.484880 10.573763 10.778105 7.135561 2.475871 5.932095 3.759394 6.701788 6.017720 1.810752 0.000000 C15H19Cl2NO2 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 0 297.0719999999998 AuxInfo=1/0/N:11,9,10,7,8,18,14,15,20,19,16,17,6,13,12,2,1,5,4,3/E:(2,3)(4,5)(7,8)(9,10)(11,12)(16,17)/CRV:6.3,7.3,8.3,11.3,12.3,14.3,15.3,19.1/rA:39ClClOO1NCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s8;s9s10;s3s4s5;s3;s13;s13;s14;s15;s16s17;s1s17;s2s16;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s14;s15;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3858652 0.1077626 0.0906678 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= 13861 NPrTT= 68371 LenC2= 11140 LenP2D= 34195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.87D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1706.75812804719 -1706.66994239298 0.088185654204 -1706.99041642020 -0.320474027211 -1706.79876624620 0.191650173993 -1707.11763486633 -0.318868620130 -1707.15229773826 -0.034662871929 -1707.15343052288 -0.001132784622 -1707.15372366535 -0.000293142471 -1707.15374862570 -0.000024960344 -1707.15379544201 -0.000046816312 -1707.15379527335 0.000000168659 -1707.15379589906 -0.000000625707 -1707.15379609373 -0.000000194675 -1707.15379615360 -0.000000059869 -1707.15379615783 -0.000000004229 -1707.15379615803 -0.000000000201 -1707.15379615810 -0.000000000068 -1707.15379615808 0.000000000023 -1707.15379616 18 1.700626096290e+03 -7.426335339367e+03 2.315397945052e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712493. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 3.66D+02 9.27D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.29D+02 2.34D+00. 117 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 3.94D-01 6.32D-02. 117 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 2.45D-04 1.42D-03. 76 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 4.88D-08 2.07D-05. 7 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 3.50D-12 1.54D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 1.42D-15 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 554 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.912 0.580 205.416 -1.429 1.938 143.691 384.044 -0.101 385.687 -4.758 12.211 245.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3053.800S 2018-02-20T00:57:01.000+01:00 -100.68084 -100.67799 -18.82067 -18.75881 -14.03943 -10.05872 -9.98575 -9.96311 -9.95963 -9.95138 -9.93759 -9.93601 -9.92379 -9.92130 -9.91979 -9.90973 -9.90737 -9.90056 -9.89902 -9.89870 -9.15930 -9.15646 -6.98522 -6.98237 -6.97141 -6.97133 -6.96857 -6.96848 -1.02147 -0.94889 -0.86833 -0.80763 -0.77006 -0.76080 -0.75026 -0.70534 -0.70328 -0.68151 -0.67916 -0.62565 -0.62238 -0.60557 -0.56367 -0.55910 -0.54384 -0.53536 -0.51035 -0.49615 -0.46507 -0.45702 -0.44275 -0.43189 -0.41932 -0.41635 -0.40548 -0.40095 -0.39683 -0.39246 -0.39149 -0.37917 -0.37334 -0.36870 -0.35746 -0.34990 -0.34631 -0.34369 -0.34217 -0.33583 -0.33233 -0.32021 -0.31333 -0.29343 -0.28835 -0.27791 -0.27285 -0.25309 -0.24886 -0.24731 -0.24509 -0.24170 -0.23352 -0.23240 -0.21709 -0.08172 -0.06812 -0.02913 -0.00471 0.00655 0.04278 0.05216 0.07642 0.08289 0.09035 0.09341 0.09576 0.09909 0.10293 0.11072 0.11656 0.11922 0.12889 0.13724 0.14536 0.14802 0.15173 0.15780 0.16187 0.17098 0.17209 0.17337 0.17660 0.18074 0.19144 0.19483 0.19837 0.20224 0.20830 0.22114 0.22358 0.22903 0.23212 0.23979 0.24647 0.25396 0.26113 0.26349 0.27088 0.27538 0.28814 0.29437 0.29805 0.30420 0.30829 0.31286 0.32021 0.32689 0.33036 0.33995 0.34678 0.34987 0.35652 0.36292 0.37500 0.37890 0.38352 0.38692 0.39897 0.40144 0.41556 0.41979 0.42780 0.43381 0.44363 0.45391 0.45573 0.45928 0.47000 0.47529 0.47702 0.48865 0.50132 0.52054 0.52467 0.56762 0.58228 0.59896 0.61094 0.61749 0.61811 0.62319 0.63576 0.65215 0.66391 0.68758 0.69223 0.70867 0.71431 0.71722 0.73005 0.74009 0.75641 0.76309 0.78386 0.79813 0.82012 0.82170 0.83938 0.85713 0.88066 0.88684 0.91061 0.92088 0.94499 0.94837 0.95614 0.97129 0.98484 0.99903 1.01524 1.03064 1.03453 1.05667 1.07457 1.08823 1.09513 1.10066 1.10210 1.11269 1.12480 1.13832 1.15768 1.17506 1.18191 1.19381 1.20420 1.20886 1.26369 1.27837 1.30565 1.34775 1.38004 1.41896 1.43188 1.49283 1.68831 1.71708 5.90897 5.90988 5.91390 5.91699 5.92853 5.93357 8.64042 8.67479 22.27609 22.36843 22.45769 22.51063 22.51854 22.58254 22.59245 22.59450 22.60986 22.64587 22.65815 22.66835 22.67180 22.68215 22.77582 31.49082 41.51508 41.53285 217.51025 217.54774 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.079878 -0.081089 -0.343462 -0.266369 -0.396554 -0.048337 -0.455248 -0.422214 -0.411316 -0.398290 -0.377546 0.250044 0.416781 -0.472877 -0.547383 0.581103 0.582448 -0.535078 -0.777245 -0.779156 0.254232 0.221805 0.207274 0.198580 0.241074 0.184135 0.213551 0.207508 0.203061 0.195418 0.205630 0.329377 0.305492 0.267418 0.249406 0.268496 0.268195 0.266409 0.274605 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O O N C C C C C C C C C C C C C C C -0.079878 -0.081089 -0.343462 -0.266369 -0.067178 0.205895 -0.026169 0.017441 -0.013630 0.012279 0.023502 0.250044 0.416781 -0.167385 -0.279964 0.581103 0.582448 -0.285672 -0.240553 -0.238142 0.00000 -1.95450143e+00 7.05739057e-01 -9.76234920e-01 2.56911602e+02 5.79579653e-01 2.05415840e+02 -1.42882264e+00 1.93823589e+00 1.43690902e+02 -22.5747 -2.3067 -0.0022 -0.0011 0.0009 2.0644 4.8990 18.1563 24.4360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.0467 17.9930 24.3814 27.3363 42.3434 47.7778 72.5937 91.4357 115.1822 119.3571 189.3434 204.2036 210.8574 242.0136 246.1485 257.4988 269.9743 295.9579 322.0673 369.1668 403.1547 436.3251 460.9026 474.5660 485.7026 525.4042 549.7842 557.7050 567.5144 620.0816 629.3372 651.3696 678.6166 690.1854 698.6994 705.6555 771.6749 795.8300 830.9673 853.5335 861.5964 883.4340 900.3765 902.7487 905.3034 910.0896 921.4990 927.8999 971.0598 986.6007 988.7760 1010.1456 1035.4392 1046.8754 1057.1931 1088.6463 1114.8296 1123.3239 1126.0259 1140.6994 1151.8207 1157.5899 1177.4137 1184.6196 1244.7083 1246.2094 1249.2478 1258.6510 1273.2558 1286.7740 1300.1328 1311.6622 1327.1777 1331.3746 1335.3283 1350.7690 1355.6350 1368.3436 1393.1999 1448.3177 1454.6029 1458.6087 1459.8630 1461.4782 1463.7749 1464.2356 1468.3402 1471.9983 1486.9029 1599.4884 1615.8379 1689.7062 2955.2759 2968.3817 2973.7370 2981.7976 2986.0649 3022.3910 3031.3700 3033.7845 3040.9517 3047.7060 3055.4746 3066.1322 3067.7617 3133.8812 3147.2066 3149.5238 3157.9896 3193.6837 3565.0322 4.0737 6.5385 9.6373 9.9438 6.6057 5.3396 5.7538 6.0352 7.8869 3.9461 2.8979 3.4912 2.7845 4.6720 3.7726 4.9427 3.4732 5.3298 2.3097 2.4285 2.3469 2.9098 2.5343 2.1537 5.5345 5.4344 7.8410 1.2857 4.2103 3.2304 4.5723 5.2448 5.2780 6.8385 6.4643 2.2790 1.5087 3.7036 1.6365 2.8968 2.3730 1.8565 1.7058 1.7336 1.6681 1.5589 1.5486 1.5812 2.6849 4.5810 4.1763 2.8938 2.4684 1.4940 1.8371 1.7179 1.0431 1.0854 1.0971 1.7866 2.4246 1.8446 1.4948 1.9700 1.3373 1.1473 1.1440 1.2689 1.3117 1.2916 1.7276 4.1525 1.4787 1.3862 1.4315 1.4336 1.4582 1.3318 8.3756 2.3450 1.2048 1.4635 1.6522 1.1634 1.1594 1.3102 1.4061 1.0897 1.1670 6.2263 6.6722 10.4897 1.0673 1.0628 1.0630 1.0632 1.0622 1.0856 1.0944 1.0961 1.1005 1.1018 1.1009 1.0576 1.0576 1.0926 1.1113 1.1114 1.0927 1.0930 1.0772 0.0010 0.0012 0.0034 0.0044 0.0070 0.0072 0.0179 0.0297 0.0616 0.0331 0.0612 0.0858 0.0729 0.1612 0.1347 0.1931 0.1492 0.2751 0.1412 0.1950 0.2247 0.3264 0.3172 0.2858 0.7693 0.8839 1.3964 0.2356 0.7989 0.7318 1.0670 1.3111 1.4321 1.9193 1.8593 0.6686 0.5293 1.3820 0.6658 1.2434 1.0379 0.8537 0.8147 0.8324 0.8055 0.7608 0.7748 0.8021 1.4917 2.6272 2.4057 1.7397 1.5592 0.9647 1.2097 1.1996 0.7638 0.8069 0.8196 1.3697 1.8952 1.4563 1.2209 1.6288 1.2207 1.0498 1.0519 1.1844 1.2529 1.2600 1.7205 4.2092 1.5346 1.4477 1.5039 1.5412 1.5789 1.4692 9.5784 2.8981 1.5020 1.8345 2.0747 1.4641 1.4637 1.6551 1.7862 1.3912 1.5202 9.3852 10.2640 17.6455 5.4918 5.5177 5.5384 5.5698 5.5803 5.8428 5.9254 5.9438 5.9960 6.0296 6.0558 5.8580 5.8641 6.3224 6.4851 6.4953 6.4208 6.5683 8.0665 0.8156 0.6921 0.7277 1.0774 6.4463 0.3265 1.3481 1.4739 3.8768 2.1390 1.8461 1.1550 1.2248 1.4875 5.3257 5.6910 1.8615 13.7552 0.7838 0.5021 5.8460 0.5488 6.4550 1.0306 0.7192 5.2526 61.7737 70.0002 57.0163 16.3005 16.8149 27.1841 7.9821 9.0312 12.5424 44.3165 1.8205 12.7339 2.6133 28.7802 10.4200 3.2621 20.4086 41.9812 41.6752 24.6654 3.9614 28.5230 36.9521 3.1463 4.5796 10.2777 169.3060 24.7072 40.5342 0.3813 6.3082 7.6546 11.6265 220.8700 129.1495 18.4690 52.0179 204.5011 16.3698 16.9253 18.2942 5.8965 16.7029 4.9198 83.0967 213.1571 1.6121 1.4627 0.1575 3.0208 2.9807 5.4320 10.5980 346.4811 12.9197 28.4863 36.8959 12.4975 9.6360 52.7598 90.6179 31.4069 79.2964 66.9009 9.8213 278.5604 30.5949 39.1587 28.5352 20.9441 21.3892 38.3322 72.5452 49.7156 31.4503 48.7859 73.4788 20.9909 20.8804 4.1522 5.1008 6.3507 1.7603 4.9055 45.7144 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.03 -0.08 0.02 0.02 0.07 0.00 -0.04 0.07 -0.01 0.02 -0.17 0.00 -0.07 0.02 -0.02 -0.05 -0.09 -0.03 -0.16 -0.04 0.00 0.13 -0.11 0.02 -0.09 0.11 0.06 0.20 0.04 0.05 0.10 0.09 -0.01 -0.03 -0.04 -0.01 -0.03 0.04 0.00 -0.02 0.06 -0.02 -0.02 0.00 0.00 -0.02 0.04 -0.02 -0.02 -0.02 -0.01 -0.02 0.00 -0.04 -0.02 -0.06 0.01 -0.02 0.07 -0.04 -0.09 -0.21 -0.05 -0.29 -0.02 -0.05 -0.15 -0.15 -0.02 0.15 -0.21 0.00 0.19 -0.14 0.05 -0.11 0.23 0.02 -0.17 0.14 0.08 0.33 0.02 0.08 0.19 0.15 0.03 0.12 -0.01 0.10 0.15 0.20 0.00 -0.11 0.13 0.01 -0.03 0.09 -0.03 -0.03 -0.01 -0.02 -0.01 -0.01 -0.05 -0.03 -0.07 -0.04 -0.02 -0.07 0.00 -0.02 0.06 0.01 -0.03 0.09 -0.01 0.00 -0.04 0.19 0.02 -0.13 -0.02 -0.05 0.21 -0.04 -0.02 0.11 -0.04 -0.03 0.12 -0.06 0.01 0.03 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