Gaussian 09 GINC-KIMIK2073 CBGUSER 000127591 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 371.1288999999997 0 1 AuxInfo=1/0/N:26,17,22,13,21,25,18,16,20,14,12,23,11,15,19,6,7,10,9,24,8,2,1,5,3,4/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:50ClClOOO1C3C3C3C3C3C3C3CC3C3C3CC3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s3s6;s2s7;s9s10;s7;s6;s12;s14;s15;s15;s16;;s18s19;s3;s19;s19;s4s5s23;s4;s25;s11;s12;s13;s13;s13;s14;s16;s17;s17;s17;s18;s20;s21;s21;s21;s22;s22;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25727.inp" -scrdir="/scratch/" chk=000127591.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000127591 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 35 35 16 16 16 12 12 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 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 3 3 0 0 0 0 0 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 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 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 R48 R49 R50 1 2 3 3 4 4 5 6 6 6 7 7 7 9 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 21 21 21 22 22 22 23 23 25 25 25 26 26 26 8 10 9 21 24 25 24 8 9 13 8 10 12 11 11 27 14 28 29 30 31 15 32 16 17 18 33 34 35 36 20 37 20 22 23 38 39 40 41 42 43 44 24 45 26 46 47 48 49 50 1.7376 1.7311 1.3628 1.426 1.3612 1.4315 1.2196 1.3948 1.3949 1.4975 1.3895 1.3896 1.4742 1.3948 1.3948 1.0878 1.3442 1.0866 1.0955 1.0941 1.0951 1.4661 1.0899 1.35 1.5084 1.4486 1.0909 1.0959 1.0913 1.0958 1.3436 1.0833 1.4664 1.5072 1.3481 1.0902 1.0934 1.0945 1.0946 1.0953 1.0961 1.091 1.483 1.0891 1.5139 1.0957 1.0957 1.095 1.095 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 9 24 8 8 9 8 8 10 1 1 6 3 3 6 2 2 7 9 9 10 7 7 14 6 6 6 29 29 30 12 12 15 14 14 16 15 15 18 15 15 15 34 34 35 16 16 20 20 20 22 18 18 19 3 3 3 39 39 40 19 19 19 42 42 43 19 19 24 4 4 5 4 4 4 26 26 46 25 25 25 48 48 49 3 4 6 6 6 7 7 7 8 8 8 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 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 25 9 13 13 10 12 12 6 7 7 6 11 11 7 11 11 10 27 27 14 28 28 29 30 31 30 31 31 15 32 32 16 17 17 18 33 33 34 35 36 35 36 36 20 37 37 22 23 23 19 38 38 39 40 41 40 41 41 42 43 44 43 44 44 24 45 45 5 23 23 26 46 47 46 47 47 48 49 50 49 50 50 117.0173 115.4522 119.9995 121.2732 118.7273 120.7583 119.8998 119.3419 119.16 121.2219 119.6181 120.9143 119.08 120.0056 122.6766 117.6976 119.6257 119.9927 119.4384 120.5689 124.599 113.8694 121.5315 110.7821 113.4514 110.1492 105.459 109.3197 107.4892 126.4352 117.6154 115.9494 118.4548 117.6975 123.839 128.0683 118.188 113.7378 110.3873 114.3092 110.3145 106.3711 108.6078 106.6054 124.2734 116.7657 118.9607 117.2688 117.9407 124.7761 126.7375 117.7411 115.5213 108.2441 111.0679 110.2651 108.6281 108.62 109.9488 110.4656 110.6751 113.9185 108.7406 107.4918 105.2971 125.6223 119.9013 114.4696 126.7728 107.285 125.9323 109.0099 109.4593 109.4642 109.7527 109.7542 109.3862 110.6056 110.6044 110.958 106.865 108.8408 108.8528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 9 9 9 25 25 24 24 24 9 9 13 13 8 8 13 13 8 8 8 9 9 9 10 10 12 12 8 8 12 12 8 8 10 10 3 3 6 6 2 2 7 7 7 7 28 28 12 12 32 32 14 14 17 17 14 14 14 16 16 16 15 15 33 33 16 16 37 37 22 22 23 23 20 20 20 23 23 23 20 20 22 22 19 19 45 45 4 4 4 46 46 46 47 47 47 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 25 25 25 25 25 25 25 25 25 9 9 21 21 21 24 24 25 25 25 8 8 8 8 9 9 9 9 13 13 13 13 13 13 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 26 6 11 39 40 41 5 23 26 46 47 1 7 1 7 3 11 3 11 29 30 31 29 30 31 1 6 1 6 2 11 2 11 14 28 14 28 10 27 10 27 9 27 9 27 15 32 15 32 16 17 16 17 18 33 18 33 34 35 36 34 35 36 20 37 20 37 19 38 19 38 18 38 18 38 42 43 44 42 43 44 24 45 24 45 4 5 4 5 48 49 50 48 49 50 48 49 50 89.9995 -89.9389 -175.8717 -56.7015 65.4376 -0.0073 -178.9136 -179.9975 59.9471 -59.9373 179.9873 -0.005 0.0361 -179.9562 -179.9355 0.0023 0.0169 179.9547 -51.1998 -169.5852 69.8766 128.8485 10.4631 -110.0751 -179.9921 0.0 -0.031 179.9611 179.9881 0.0077 0.0268 -179.9536 -90.999 89.0676 88.9627 -90.9707 179.9444 -0.1026 0.0055 179.9584 -179.9918 0.0558 -0.0104 -179.9629 -179.8027 0.1804 0.1258 -179.891 179.9954 1.0258 0.012 -178.9576 179.2865 0.2307 -1.8119 179.1324 58.5224 178.3784 -61.5154 -120.3869 -0.5309 119.5752 -179.9977 0.2029 -0.9069 179.2938 -179.9939 -0.0508 -0.1987 179.7445 -1.3146 178.7411 179.998 0.0537 67.8527 -52.6361 -171.0508 -113.5591 125.9521 7.5374 179.9907 0.9973 1.4112 -177.5822 -152.2587 28.8233 26.7826 -152.1355 59.1049 -59.0909 179.9999 178.9791 60.7833 -60.1259 -60.7761 -178.9718 60.1189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 300 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 50 50 50 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= 22578 NPrTT= 112244 LenC2= 14994 LenP2D= 44698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.42D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 62 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00097 0.00244 0.00390 0.00567 0.00598 0.00651 0.01132 0.01163 0.01247 0.01292 0.01446 0.01514 0.01568 0.01699 0.01886 0.01987 0.02018 0.02021 0.02046 0.02118 0.02134 0.02161 0.02174 0.02194 0.02268 0.02293 0.02318 0.02460 0.02539 0.02658 0.02766 0.02815 0.02916 0.05445 0.05602 0.05690 0.05799 0.06383 0.06681 0.06875 0.07184 0.07211 0.07297 0.07363 0.10171 0.10563 0.11210 0.13562 0.14633 0.14995 0.15210 0.15590 0.15842 0.15883 0.15959 0.15974 0.15993 0.15997 0.16005 0.16008 0.16014 0.16023 0.16039 0.16049 0.16078 0.16135 0.16201 0.16207 0.16255 0.16935 0.18148 0.19083 0.21302 0.21573 0.21984 0.22099 0.22614 0.22869 0.22985 0.24098 0.24197 0.24620 0.24967 0.25066 0.25144 0.25281 0.25455 0.26435 0.27930 0.28032 0.30920 0.31184 0.31323 0.31588 0.32172 0.33014 0.33170 0.33293 0.34074 0.34094 0.34130 0.34135 0.34153 0.34164 0.34172 0.34184 0.34240 0.34253 0.34338 0.34346 0.34419 0.34427 0.34541 0.34623 0.34687 0.34736 0.34763 0.34872 0.34978 0.35134 0.35664 0.35934 0.36147 0.37425 0.38381 0.38651 0.40024 0.40492 0.41683 0.43334 0.43960 0.44951 0.46309 0.48084 0.49670 0.50696 0.54405 0.56103 0.56347 0.58328 0.67069 0.75314 0.88135 RFO step: Lambda=-1.33367979D-07. 1 2 3 0.00155633 0.00000163 0.00000000 0.00000071 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A82 A83 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 3.47165 3.46118 2.64423 2.77246 2.67081 2.81512 2.38766 2.65926 2.69859 2.86053 2.72164 2.69384 2.77159 2.66948 2.65326 2.06308 2.60562 2.06962 2.08807 2.07704 2.08803 2.75670 2.06931 2.63422 2.86858 2.72254 2.08113 2.09079 2.07922 2.09124 2.61719 2.07250 2.75658 2.86879 2.62185 2.08004 2.07751 2.09145 2.09136 2.09102 2.09122 2.07635 2.77479 2.07220 2.88344 2.08956 2.08935 2.08542 2.08547 2.08904 2.05740 2.01745 2.03033 2.14752 2.10532 1.97096 2.08976 2.22203 2.01607 2.06082 2.20610 2.02131 2.15337 2.10850 2.12501 1.99338 2.16385 2.08651 2.12051 2.07610 2.25580 1.98163 2.04442 1.93611 1.92659 1.93531 1.89947 1.86380 1.90098 2.16832 2.09417 2.02050 2.05377 2.07876 2.15066 2.22476 2.03850 2.01992 1.93467 1.96671 1.93321 1.87939 1.86762 1.87821 2.14998 2.06670 2.06650 2.07968 2.04957 2.15394 2.18979 2.06120 2.03220 1.83224 1.94009 1.94023 1.91609 1.91582 1.91770 1.92708 1.92722 1.93987 1.87047 1.89885 1.89865 2.21900 2.07484 1.98935 2.12044 1.90219 2.26056 1.86364 1.89437 1.89532 1.96329 1.96415 1.88111 1.93531 1.93545 1.91791 1.89095 1.89159 1.89143 3.13881 -0.00747 -3.13323 -1.06261 1.07959 0.00095 -3.14081 -3.12327 1.03936 -1.00115 3.12699 0.00716 -0.00887 -3.12870 -3.14004 0.00612 -0.00403 -3.14106 -1.04736 3.12890 1.02059 2.10021 -0.00672 -2.11503 -3.13625 -0.01692 0.03484 -3.12902 -3.07759 0.01463 0.03180 3.12402 -2.73981 0.34388 0.43594 -2.76355 3.13852 -0.01586 -0.00799 3.12082 3.09226 -0.03687 -0.00330 -3.13244 3.12397 0.00438 0.04203 -3.07756 -3.11212 0.02652 0.00831 -3.13623 3.13746 -0.00132 -0.00105 -3.13983 1.04196 -3.13358 -1.02849 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-0.00007 -0.00003 -0.00016 -0.00012 -0.00058 -0.00059 -0.00062 -0.00063 0.00010 0.00012 0.00011 0.00011 0.00013 0.00011 0.00015 0.00017 0.00016 0.00002 0.00013 -0.00028 -0.00006 -0.00019 -0.00001 0.00000 0.00004 0.00007 -0.00001 0.00012 0.00010 -0.00014 -0.00023 -0.00004 0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00004 -0.00006 -0.00003 0.00000 0.00000 0.00002 -0.00003 -0.00002 0.00001 -0.00003 -0.00001 -0.00006 -0.00001 -0.00002 -0.00005 0.00002 -0.00001 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00023 0.00003 0.00002 0.00005 -0.00007 -0.00009 0.00010 -0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00007 -0.00003 0.00004 -0.00004 0.00001 0.00010 0.00007 -0.00017 0.00000 -0.00008 0.00011 -0.00002 0.00002 0.00003 0.00003 0.00001 -0.00008 0.00007 0.00006 -0.00013 0.00003 0.00011 -0.00013 -0.00002 0.00006 -0.00004 -0.00003 -0.00008 0.00010 0.00009 0.00001 -0.00008 -0.00006 0.00004 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00008 -0.00006 0.00020 0.00003 -0.00008 -0.00001 -0.00004 -0.00001 0.00002 0.00004 0.00019 -0.00020 -0.00011 0.00012 -0.00001 0.00005 0.00004 -0.00009 0.00001 -0.00007 -0.00002 0.00002 -0.00002 0.00008 -0.00006 0.00005 0.00000 -0.00001 0.00002 0.00000 0.00182 0.00217 -0.00239 -0.00243 -0.00235 -0.00011 0.00017 0.00075 0.00077 0.00072 0.00010 -0.00012 0.00000 -0.00023 0.00043 0.00009 0.00053 0.00019 0.00129 0.00125 0.00131 0.00118 0.00114 0.00120 -0.00013 0.00010 -0.00024 -0.00001 -0.00035 -0.00005 -0.00023 0.00008 -0.00098 -0.00028 -0.00110 -0.00041 -0.00042 -0.00019 -0.00005 0.00018 0.00032 0.00009 0.00003 -0.00020 0.00070 0.00012 -0.00002 -0.00060 -0.00038 0.00000 0.00018 0.00056 0.00029 0.00019 -0.00011 -0.00022 0.00052 0.00056 0.00047 0.00093 0.00097 0.00088 0.00070 0.00097 0.00080 0.00107 0.00016 0.00019 -0.00011 -0.00007 0.00055 0.00052 0.00064 0.00061 -0.00122 -0.00123 -0.00099 -0.00131 -0.00133 -0.00108 -0.00022 -0.00007 -0.00013 0.00002 -0.00053 -0.00022 -0.00066 -0.00036 0.00007 0.00009 0.00005 -0.00001 0.00001 -0.00002 0.00010 0.00012 0.00009 3.47167 3.46131 2.64394 2.77240 2.67062 2.81511 2.38765 2.65929 2.69866 2.86051 2.72175 2.69395 2.77145 2.66924 2.65322 2.06310 2.60561 2.06959 2.08806 2.07701 2.08802 2.75669 2.06929 2.63419 2.86852 2.72251 2.08113 2.09079 2.07923 2.09120 2.61717 2.07251 2.75656 2.86878 2.62178 2.08004 2.07749 2.09141 2.09138 2.09101 2.09119 2.07634 2.77483 2.07218 2.88343 2.08955 2.08933 2.08541 2.08546 2.08901 2.05764 2.01748 2.03035 2.14757 2.10525 1.97087 2.08986 2.22202 2.01609 2.06082 2.20609 2.02127 2.15344 2.10847 2.12505 1.99335 2.16386 2.08661 2.12058 2.07593 2.25580 1.98155 2.04452 1.93609 1.92661 1.93534 1.89949 1.86382 1.90091 2.16839 2.09424 2.02037 2.05380 2.07886 2.15052 2.22474 2.03856 2.01988 1.93463 1.96663 1.93331 1.87948 1.86763 1.87813 2.14993 2.06674 2.06652 2.07966 2.04958 2.15395 2.18981 2.06121 2.03217 1.83216 1.94003 1.94043 1.91612 1.91574 1.91768 1.92704 1.92721 1.93989 1.87051 1.89905 1.89845 2.21889 2.07496 1.98934 2.12049 1.90223 2.26047 1.86365 1.89430 1.89530 1.96331 1.96413 1.88119 1.93525 1.93549 1.91791 1.89095 1.89161 1.89144 3.14064 -0.00530 -3.13562 -1.06504 1.07724 0.00084 -3.14064 -3.12252 1.04013 -1.00043 3.12709 0.00704 -0.00888 -3.12892 -3.13961 0.00621 -0.00349 -3.14087 -1.04607 3.13015 1.02190 2.10138 -0.00558 -2.11383 -3.13638 -0.01683 0.03460 -3.12903 -3.07794 0.01459 0.03157 3.12410 -2.74079 0.34360 0.43484 -2.76396 3.13811 -0.01605 -0.00804 3.12100 3.09258 -0.03678 -0.00328 -3.13263 3.12467 0.00450 0.04202 -3.07816 -3.11251 0.02652 0.00849 -3.13567 3.13775 -0.00114 -0.00116 -3.14005 1.04248 -3.13302 -1.02802 -2.10183 0.00585 2.11086 -3.12825 0.01151 0.01066 -3.13276 3.13930 -0.00009 -0.00046 -3.13985 0.00702 -3.13674 -3.13329 0.00613 1.02741 -1.03801 3.13661 -2.11555 2.10222 -0.00635 3.14084 0.00026 0.00059 -3.13999 -3.13765 0.00406 0.00297 -3.13850 1.05399 -1.04757 -3.13835 3.13021 1.02865 -1.06213 -1.02393 -3.12549 1.06691 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000018 0.006857 0.001556 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.351982e-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 R48 R49 R50 1 2 3 3 4 4 5 6 6 6 7 7 7 9 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 21 21 21 22 22 22 23 23 25 25 25 26 26 26 8 10 9 21 24 25 24 8 9 13 8 10 12 11 11 27 14 28 29 30 31 15 32 16 17 18 33 34 35 36 20 37 20 22 23 38 39 40 41 42 43 44 24 45 26 46 47 48 49 50 1.8371 1.8316 1.3993 1.4671 1.4133 1.4897 1.2635 1.4072 1.428 1.5137 1.4402 1.4255 1.4667 1.4126 1.404 1.0917 1.3788 1.0952 1.105 1.0991 1.1049 1.4588 1.095 1.394 1.518 1.4407 1.1013 1.1064 1.1003 1.1066 1.385 1.0967 1.4587 1.5181 1.3874 1.1007 1.0994 1.1068 1.1067 1.1065 1.1066 1.0988 1.4684 1.0966 1.5259 1.1057 1.1056 1.1036 1.1036 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 9 24 8 8 9 8 8 10 1 1 6 3 3 6 2 2 7 9 9 10 7 7 14 6 6 6 29 29 30 12 12 15 14 14 16 15 15 18 15 15 15 34 34 35 16 16 20 20 20 22 18 18 19 3 3 3 39 39 40 19 19 19 42 42 43 19 19 24 4 4 5 4 4 4 26 26 46 25 25 25 48 48 49 3 4 6 6 6 7 7 7 8 8 8 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 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 25 9 13 13 10 12 12 6 7 7 6 11 11 7 11 11 10 27 27 14 28 28 29 30 31 30 31 31 15 32 32 16 17 17 18 33 33 34 35 36 35 36 36 20 37 37 22 23 23 19 38 38 39 40 41 40 41 41 42 43 44 43 44 44 24 45 45 5 23 23 26 46 47 46 47 47 48 49 50 49 50 50 117.8804 115.5913 116.3293 123.0439 120.626 112.9276 119.7345 127.3129 115.5126 118.0763 126.4 115.8125 123.3789 120.8081 121.7543 114.2125 123.9792 119.548 121.4963 118.9517 129.2479 113.5391 117.1364 110.9309 110.3855 110.8852 108.8315 106.788 108.9183 124.2356 119.9874 115.766 117.6723 119.1039 123.2235 127.4693 116.7977 115.7328 110.8482 112.6843 110.765 107.6813 107.0069 107.6137 123.185 118.4131 118.4017 119.1568 117.4316 123.4115 125.4655 118.0981 116.4362 104.9797 111.1588 111.167 109.7839 109.7682 109.8761 110.4137 110.4216 111.1465 107.1701 108.7963 108.7845 127.1394 118.8794 113.9812 121.4922 108.9875 129.5203 106.7789 108.5393 108.5937 112.4881 112.5377 107.7797 110.8851 110.893 109.888 108.3437 108.3801 108.3712 -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 = 0.0001|-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|-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 21 21 9 9 9 25 25 24 24 24 9 9 13 13 8 8 13 13 8 8 8 9 9 9 10 10 12 12 8 8 12 12 8 8 10 10 3 3 6 6 2 2 7 7 7 7 28 28 12 12 32 32 14 14 17 17 14 14 14 16 16 16 15 15 33 33 16 16 37 37 22 22 23 23 20 20 20 23 23 23 20 20 22 22 19 19 45 45 4 4 4 46 46 46 47 47 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 25 25 25 25 25 25 25 25 9 9 21 21 21 24 24 25 25 25 8 8 8 8 9 9 9 9 13 13 13 13 13 13 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 6 11 39 40 41 5 23 26 46 47 1 7 1 7 3 11 3 11 29 30 31 29 30 31 1 6 1 6 2 11 2 11 14 28 14 28 10 27 10 27 9 27 9 27 15 32 15 32 16 17 16 17 18 33 18 33 34 35 36 34 35 36 20 37 20 37 19 38 19 38 18 38 18 38 42 43 44 42 43 44 24 45 24 45 4 5 4 5 48 49 50 48 49 50 48 49 179.8408 -0.428 -179.5208 -60.883 61.8558 0.0542 -179.9553 -178.9503 59.5507 -57.3616 179.163 0.4103 -0.5084 -179.2611 -179.9108 0.3506 -0.2308 -179.9695 -60.0093 179.2726 58.4755 120.3329 -0.3852 -121.1823 -179.6938 -0.9696 1.9962 -179.2796 -176.3329 0.8385 1.8218 178.9933 -156.9794 19.703 24.9778 -158.3398 179.8242 -0.9085 -0.4576 178.8097 177.1736 -2.1124 -0.1893 -179.4754 178.9905 0.2509 2.4083 -176.3313 -178.3116 1.5194 0.4762 -179.6928 179.7635 -0.0758 -0.06 -179.8993 59.6997 -179.5412 -58.9281 -120.4792 0.2799 120.893 -179.2758 0.604 0.5649 -179.5552 179.8596 -0.0163 -0.0202 -179.8961 0.3706 -179.7517 -179.561 0.3167 58.9358 -59.403 179.7712 -121.1369 120.5243 -0.3015 179.9694 0.019 0.0409 -179.9095 -179.7441 0.2455 0.2084 -179.8021 60.3855 -60.0261 -179.8172 179.3484 58.9369 -60.8543 -58.6727 -179.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 371.1288999999997 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2.726790 2.475568 13.622135 13.815636 2.470048 2.498137 2.776096 1.412626 1.404044 0.000000 3.052542 3.301986 5.757860 10.914566 10.632710 3.847865 1.466665 2.514103 4.361632 2.591894 3.877839 0.000000 3.048844 6.174762 2.808783 15.856401 15.595295 1.513726 3.927699 2.568012 2.555987 4.350151 3.856367 5.074087 0.000000 4.334077 3.204583 6.774103 9.573304 9.399136 5.073660 2.571226 3.805940 5.383621 3.238955 4.629482 1.378835 6.364473 0.000000 5.096223 4.498713 8.177536 8.536724 8.132406 6.338568 3.907020 4.990069 6.780654 4.683769 6.077028 2.508482 7.520486 1.458784 0.000000 6.431098 4.949272 9.167829 7.194035 6.962192 7.499410 5.012086 6.204783 7.789782 5.542094 6.928821 3.733913 8.746927 2.441307 1.393971 0.000000 4.793549 5.653054 8.690499 9.143239 8.352742 6.602013 4.434486 5.196908 7.305237 5.499655 6.837271 2.978873 7.574571 2.566419 1.517989 2.562464 0.000000 7.535305 6.339738 10.585204 6.079525 5.596889 8.844093 6.383843 7.511959 9.200900 6.972071 8.363362 5.036284 10.034047 3.823754 2.542092 1.440705 3.104695 0.000000 10.022803 8.482903 12.997088 3.689916 3.112822 11.335584 8.864292 10.019737 11.629090 9.342219 10.711770 7.550578 12.536754 6.293777 5.068258 3.853578 5.488819 2.527913 0.000000 8.820120 7.042249 11.568340 4.742942 4.549326 9.968163 7.482537 8.681112 10.208406 7.907191 9.268412 6.218453 11.210931 4.917062 3.796679 2.485555 4.489048 1.384956 1.458722 0.000000 6.485760 5.314029 1.467122 16.324450 16.629406 3.741288 5.184418 4.864339 2.455681 4.268644 2.864934 6.636932 4.274624 7.477502 8.924438 9.775007 9.610958 11.213089 13.534243 12.082953 0.000000 10.084455 9.298538 13.550007 4.485136 3.037472 11.706299 9.300531 10.334754 12.158317 9.962234 11.358964 7.893172 12.802636 6.778662 5.395025 4.448804 5.388938 3.008427 1.518098 2.567155 14.213662 0.000000 11.220699 9.210101 13.899564 2.346060 2.472585 12.371063 9.886851 11.099376 12.559735 10.230584 11.562583 8.647078 13.621037 7.331823 6.225721 4.913653 6.797456 3.739687 1.387421 2.432601 14.334046 2.559132 0.000000 12.556287 10.667166 15.361067 1.413330 1.263493 13.801014 11.321602 12.512597 14.016929 11.691598 13.028032 10.053785 15.028371 8.758201 7.598163 6.325013 8.038018 5.070347 2.557535 3.841367 15.802268 3.111391 1.468356 0.000000 14.925576 12.659432 17.477608 1.489698 2.729836 16.044947 13.565839 14.797086 16.167372 13.819780 15.110614 12.359850 17.308676 11.029063 9.952098 8.630027 10.474286 7.457577 4.985728 6.157002 17.813533 5.509347 3.726642 2.456742 0.000000 15.844426 13.163498 18.047465 2.420700 4.224650 16.768521 14.305796 15.579715 16.781748 14.431676 15.664261 13.187436 18.076534 11.826226 10.870118 9.502768 11.542989 8.460479 6.109360 7.100145 18.276508 6.844392 4.752022 3.733322 1.525850 0.000000 5.704161 2.777740 2.763114 13.856542 14.210824 3.467248 3.466569 3.867405 2.190624 2.155746 1.091734 4.745971 4.744471 5.306177 6.751086 7.456755 7.643260 8.890316 11.136614 9.683456 2.552481 11.890217 11.891746 13.357277 15.343361 15.804850 0.000000 2.511076 4.340587 6.213111 11.241244 10.732804 4.056253 2.152573 2.657770 4.857792 3.474517 4.631488 1.095194 5.042857 2.116169 2.709355 4.084123 2.569640 5.204216 7.725328 6.499941 7.245059 7.857176 8.922974 10.273298 12.648587 13.576016 5.582533 0.000000 2.958518 6.654465 3.571589 16.150047 15.753143 2.169643 4.278577 2.898170 3.286996 4.858895 4.501288 5.268050 1.104960 6.626152 7.673857 8.973919 7.539246 10.202930 12.725227 11.443187 5.004240 12.880777 13.870792 15.254170 17.586598 18.422017 5.411615 5.044502 0.000000 4.144364 6.608617 2.299267 16.691814 16.523385 2.158364 4.699608 3.461196 2.631586 4.840831 4.041803 5.967602 1.099122 7.214984 8.444675 9.626301 8.589146 10.952385 13.444716 12.089062 3.681240 13.773681 14.488247 15.912772 18.156274 18.871287 4.742142 6.038868 1.792497 0.000000 2.926965 6.674309 3.582659 15.810780 15.509593 2.169050 4.264568 2.887763 3.291389 4.855094 4.504504 5.256748 1.104935 6.500689 7.573319 8.786953 7.571489 10.025458 12.493044 11.200934 5.014248 12.723516 13.583237 14.968265 17.246568 18.030288 5.422825 5.155039 1.774005 1.793447 0.000000 5.078385 2.539609 6.701842 9.335156 9.430832 5.323884 2.860214 4.225297 5.361767 3.047775 4.394420 2.146990 6.717354 1.095030 2.171616 2.594103 3.534570 4.032197 6.326294 4.881770 7.214134 7.040194 7.202622 8.663245 10.816115 11.487854 4.886486 3.094888 7.112834 7.457186 6.889573 0.000000 6.828743 4.423155 8.951022 7.090244 7.218960 7.515862 5.025860 6.325751 7.615260 5.286119 6.620040 3.965039 8.851550 2.586470 2.130777 1.101285 3.533517 2.160141 4.140610 2.682130 9.413087 5.041166 4.950855 6.414149 8.567544 9.282139 7.013634 4.566151 9.187644 9.648096 8.928140 2.254399 0.000000 4.626675 5.610422 8.471317 9.839976 9.006697 6.393761 4.325709 5.022462 7.107879 5.390153 6.681958 2.967118 7.339352 2.869675 2.173444 3.287918 1.106399 3.864775 6.196928 5.224095 9.404182 6.037018 7.504848 8.724960 11.158276 12.238126 7.495483 2.404516 7.174213 8.344961 7.463131 3.880679 4.179182 0.000000 5.776432 6.575503 9.789684 8.488751 7.493387 7.691820 5.527669 6.285369 8.403607 6.557944 7.911678 4.066763 8.629577 3.503607 2.191605 2.710290 1.100274 2.693282 4.799202 4.031267 10.700624 4.476470 6.162622 7.298392 9.753491 10.907041 8.690439 3.654724 8.564995 9.657626 8.586245 4.356638 3.800545 1.781624 0.000000 4.109900 5.979726 8.409949 9.829275 9.004748 6.198180 4.291849 4.802625 7.057766 5.518938 6.773405 2.937707 7.023483 2.863156 2.172573 3.289434 1.106635 3.868089 6.196090 5.222803 9.441692 6.042788 7.499037 8.719111 11.147741 12.219719 7.669830 2.318319 6.996014 8.073946 6.887976 3.878091 4.179067 1.779041 1.781047 0.000000 7.489083 7.027980 10.990009 6.451518 5.559775 9.091769 6.711307 7.712135 9.592946 7.470580 8.870108 5.281080 10.181843 4.249418 2.814150 2.186796 2.794425 1.096718 2.762028 2.136781 11.725133 2.638925 4.126873 5.276696 7.727842 8.869895 9.486341 5.219797 10.250436 11.155582 10.140862 4.694711 3.128187 3.524091 2.037680 3.533093 0.000000 9.069487 6.645287 11.348919 4.662638 5.003130 9.932607 7.447573 8.721746 10.028387 7.686297 8.994768 6.319056 11.243697 4.953807 4.096008 2.702151 5.080419 2.136734 2.183824 1.100710 11.745086 3.545375 2.599585 4.065319 6.142464 6.873063 9.302937 6.773475 11.563075 12.056591 11.263129 4.673697 2.428258 5.799653 4.816330 5.794675 3.102848 0.000000 7.187724 6.412546 2.048137 17.405500 17.709275 4.442980 6.168438 5.693344 3.327410 5.335139 3.936237 7.632114 4.647847 8.523749 9.964591 10.842232 10.599164 12.279046 14.611899 13.161581 1.099372 15.276563 15.416726 16.885041 18.894517 19.348628 3.646027 8.178196 5.342246 3.835482 5.352341 8.288007 10.493275 10.376606 11.694309 10.379900 12.772230 12.827780 0.000000 6.761834 5.035680 2.132963 15.825845 16.252669 4.106126 5.217009 5.080601 2.776306 4.184467 2.848588 6.624329 4.799300 7.312063 8.769760 9.504818 9.591671 10.944000 13.183435 11.725924 1.106750 13.951377 13.908744 15.374656 17.310967 17.707037 2.353276 7.345936 5.659237 4.307043 5.377478 6.915840 9.045685 9.500487 10.661768 9.432577 11.533610 11.311028 1.804765 0.000000 6.776457 5.015821 2.133028 16.171746 16.489067 4.112252 5.232486 5.090037 2.783252 4.196149 2.856429 6.635291 4.803593 7.427833 8.859003 9.682113 9.565086 11.110068 13.407798 11.962434 1.106702 14.096759 14.195374 15.658428 17.656462 18.114157 2.346005 7.267809 5.370747 4.312902 5.671278 7.145603 9.308636 9.269859 10.643204 9.512537 11.631307 11.616659 1.804552 1.811780 0.000000 9.777094 9.051018 13.285788 5.220956 3.755030 11.420851 9.014247 10.040783 11.888739 9.697204 11.100740 7.589651 12.512860 6.545966 5.141132 4.342589 4.992008 2.974516 2.168139 2.858627 13.965670 1.106520 3.282855 3.874887 6.228563 7.561797 11.646193 7.490460 12.512810 13.491169 12.504490 6.895667 5.041585 5.467308 4.050417 5.758142 2.421667 3.879194 15.028734 13.779793 13.786257 0.000000 9.536202 9.291869 13.249454 5.212988 3.750352 11.311540 8.998075 9.930437 11.860992 9.773065 11.160400 7.576179 12.327320 6.543463 5.137579 4.344919 4.980464 2.976429 2.168317 2.862031 13.996190 1.106624 3.279662 3.869147 6.219960 7.545740 11.765674 7.457165 12.406593 13.323604 12.166241 6.898880 5.048417 5.737758 4.033126 5.463553 2.419675 3.883615 15.036015 13.739892 13.956167 1.781002 0.000000 11.143737 10.351757 14.646933 4.075657 2.194130 12.801554 10.399246 11.427966 13.255876 11.052684 12.448335 8.990855 13.887292 7.875462 6.493711 5.530459 6.448250 4.090199 2.171491 3.489312 15.301806 1.098755 2.681784 2.664261 4.858822 6.293396 12.965098 8.939265 13.956176 14.863549 13.793217 8.116347 6.070569 7.070450 5.498062 7.075930 3.727387 4.349621 16.366753 15.027690 15.179142 1.793075 1.793028 0.000000 11.296860 8.799999 13.594888 2.397340 3.360751 12.218601 9.740270 11.008724 12.291680 9.942745 11.225660 8.602099 13.522716 7.242698 6.305003 4.926093 7.098437 3.995438 2.144048 2.610562 13.931089 3.541202 1.096559 2.160405 3.886754 4.586101 11.468582 9.007369 13.844176 14.335347 13.510321 6.951444 4.717709 7.812110 6.609848 7.802663 4.625326 2.293618 15.012557 13.444511 13.787308 4.185887 4.182980 3.771885 0.000000 15.213706 12.973888 17.849882 2.118812 2.681237 16.383428 13.875236 15.112827 16.522933 14.149258 15.461737 12.634957 17.649987 11.323601 10.197447 8.909958 10.634173 7.686078 5.198404 6.441395 18.198827 5.542864 4.054128 2.716721 1.105747 2.200359 15.703426 12.878685 17.868713 18.513898 17.630600 11.164530 8.918177 11.234790 9.867100 11.368185 7.869035 6.525468 19.289123 17.747861 17.988855 6.110692 6.360737 4.799859 4.357703 0.000000 15.042487 13.141371 17.816599 2.119429 2.651327 16.296437 13.854429 15.027251 16.495725 14.195335 15.499898 12.614228 17.505885 11.311378 10.181500 8.899785 10.608711 7.672259 5.184239 6.432763 18.219444 5.517842 4.046165 2.701471 1.105635 2.200886 15.790462 12.843060 17.779334 18.380657 17.378302 11.160066 8.916191 11.348529 9.837241 11.200574 7.848136 6.525398 19.291919 17.716097 18.117148 6.339831 6.078676 4.771014 4.360246 1.786543 0.000000 15.656748 12.973041 17.758547 2.676412 4.644926 16.522833 14.110009 15.366266 16.518227 14.213722 15.413288 13.038100 17.819465 11.675696 10.783625 9.410278 11.526672 8.445110 6.204292 7.079567 17.972526 7.053667 4.843573 4.009648 2.178677 1.103557 15.543125 13.466316 18.221523 18.592936 17.731203 11.287750 9.123277 12.288874 10.943465 12.137178 8.923556 6.761776 19.029273 17.353367 17.864713 7.865999 7.641956 6.595222 4.540009 3.114387 2.549684 0.000000 15.817886 12.798792 17.787758 2.673550 4.661097 16.604731 14.126452 15.446143 16.541255 14.163442 15.370599 13.054312 17.957303 11.683650 10.795034 9.416191 11.546799 8.454274 6.213209 7.083948 17.947264 7.071036 4.847206 4.017902 2.178798 1.103586 15.450222 13.496651 18.304989 18.720823 17.975042 11.288090 9.121240 12.180401 10.967259 12.288964 8.938906 6.757981 19.022100 17.381488 17.730047 7.679925 7.866315 6.614473 4.533870 2.550764 3.114786 1.789499 0.000000 16.886232 14.263209 19.149859 3.393857 4.859876 17.854659 15.389412 16.655890 17.880944 15.530010 16.766909 14.254329 19.154166 12.898030 11.912562 10.554896 12.535171 9.472246 7.065518 8.127171 19.381878 7.673040 5.739409 4.593138 2.167469 1.105473 16.908953 14.618634 19.489127 19.957669 19.097842 12.578897 10.364963 13.223897 11.859601 13.206299 9.825249 7.948266 20.454066 18.811442 19.216770 8.380341 8.365185 7.018222 5.655866 2.548503 2.550893 1.791440 1.791362 0.000000 0.4175344 0.0381306 0.0353709 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= 297 297 297 297 297 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22578 NPrTT= 112244 LenC2= 14664 LenP2D= 43724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.93D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 286 289 289 289 289 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1958.24803845428 -1958.34293941187 -0.094900957589 -1958.63220063644 -0.289261224571 -1956.32132845257 2.310872183871 -1958.46532129166 -2.143992839090 -1958.77358754992 -0.308266258264 -1958.79552926177 -0.021941711844 -1958.80286990256 -0.007340640794 -1958.80365961879 -0.000789716229 -1958.80382944051 -0.000169821727 -1958.80383492989 -0.000005489378 -1958.80404570731 -0.000210777414 -1958.80405159812 -0.000005890817 -1958.80404729352 0.000004304602 -1958.80405347111 -0.000006177590 -1958.80405366319 -0.000000192074 -1958.80405366900 -0.000000005810 -1958.80405366917 -0.000000000174 -1958.80405366915 0.000000000023 -1958.80405366918 -0.000000000036 -1958.80405367 20 1.952850814601e+03 -9.274670414450e+03 3.029115641561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 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. 6.12008407e-01 -1.21727748e+00 1.01232490e-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 47 48 49 50 17 17 8 8 8 6 6 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 1 1 -0.016793044 -0.002822629 0.030249918 -0.018816754 0.022617072 -0.025709344 0.036427216 0.009029674 0.004867815 0.003081766 -0.022139438 -0.000453648 -0.038747524 0.043817087 0.000974149 0.015765443 -0.016599440 0.020974003 -0.034238766 0.011782468 0.003543185 0.022411706 -0.000218844 -0.025885305 -0.023013708 0.012266005 -0.007828263 0.028675140 -0.020373226 0.011352933 0.004648284 0.003197041 -0.014114195 0.008569167 0.012834441 0.006070952 0.005925534 -0.002818449 0.006358875 -0.017585240 -0.004423684 -0.002081690 0.024977959 0.016149475 0.005213784 -0.030677483 -0.017349140 -0.006619517 -0.001144726 -0.000239232 0.000657253 0.027480458 0.018815192 0.007828592 0.024209038 0.018017989 0.007592128 -0.025210284 -0.018209608 -0.008304703 0.001340429 -0.014236103 -0.007256387 -0.004939653 0.000575531 0.005271000 -0.019953113 -0.013892794 -0.006856492 0.062169045 -0.019924853 -0.003008750 -0.029337286 -0.006788629 0.001472011 0.006858206 -0.005692393 0.000174501 0.002653509 0.000577236 -0.003780683 -0.003356541 0.008453852 0.003780446 -0.003869493 0.000145417 0.007045380 0.003472132 0.000387368 -0.006927734 -0.003706045 -0.005390611 0.006004942 -0.001301323 -0.006741460 -0.002865784 0.003037601 -0.006633104 -0.002993498 0.005597530 0.004032532 -0.002390448 -0.007370721 -0.000337772 -0.000191597 0.005342522 0.001435512 0.005119876 -0.002322607 0.008515283 0.003996520 0.000565794 -0.007087244 -0.003408334 0.005720796 0.000680127 0.000436363 -0.005630348 -0.007087595 0.003643191 -0.005205340 -0.002504514 -0.008084701 0.002665877 0.005587752 -0.002816004 0.007792865 0.001139962 0.003605303 -0.006913198 -0.001660569 -0.004404668 0.001928822 -0.005182084 -0.000032563 -0.002986346 0.006804256 -0.003853510 -0.002776468 0.007094874 0.003132550 0.000818402 -0.002595768 0.005991894 0.000365734 -0.003304958 -0.005705338 -0.006604968 0.000297996 0.000215590 0.062169045 0.013573576 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1958.85049587440 -1958.85053827924 -0.000042404841 -1958.85053796007 0.000000319174 -1958.85053838373 -0.000000423659 -1958.85053841931 -0.000000035586 -1958.85053842986 -0.000000010551 -1958.85053843021 -0.000000000347 -1958.85053843043 -0.000000000221 -1958.85053843038 0.000000000050 -1958.85053843 9 1.951022303316e+03 -9.175407371324e+03 2.980602814708e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74383 1.22402 0.97480 1.00977 1.08931 0.93195 1.80321 1.79497 1.78930 0.22705 0.22827 0.22859 0.93144 0.82031 0.74945 0.93859 0.83730 0.72454 0.74383 1.22401 0.97484 1.00969 1.08968 0.93069 1.79393 1.80109 1.79247 0.22787 0.22776 0.22831 0.81187 0.89880 0.79032 0.78393 0.94664 0.77618 1.13232 0.85936 0.94508 0.89956 1.08594 1.18856 1.15624 0.30041 0.36170 0.33340 1.13243 0.85925 0.95181 0.90727 1.01060 1.16822 1.22685 0.21364 0.37286 0.44023 1.13252 0.85918 0.97358 0.85987 1.24648 1.08167 1.04986 0.39589 0.30915 0.36580 1.17434 0.81390 0.75086 0.38762 0.90166 0.83071 0.86526 -0.14232 0.06771 -0.00057 1.17430 0.81386 0.74978 0.38804 0.91212 0.84229 0.86113 -0.16309 -0.03022 -0.27434 1.17449 0.81370 0.73399 0.81117 0.94252 0.80586 0.77490 0.19685 0.17470 0.08898 1.17443 0.81387 0.77048 0.36141 0.78299 0.84585 0.90571 0.03133 0.09111 0.02294 1.17447 0.81377 0.73397 0.79696 0.83830 0.86566 0.82492 0.12951 0.17744 0.03214 1.17426 0.81402 0.74405 0.51005 0.88743 0.86592 0.90271 0.01499 0.23044 0.21581 1.17434 0.81391 0.74678 0.56685 0.90529 0.88366 0.82947 -0.02845 0.16813 0.26343 1.17416 0.81432 0.72129 0.72433 0.89773 0.93469 0.90787 0.19410 0.23070 0.20091 1.17441 0.81388 0.75488 0.56645 0.91751 0.88312 0.80323 0.01568 0.16921 0.20146 1.17445 0.81392 0.76017 0.38924 0.92369 0.85159 0.78059 -0.06521 -0.11620 0.08205 1.17440 0.81393 0.75305 0.57084 0.91992 0.88021 0.80491 0.03534 0.17312 0.22604 1.17417 0.81428 0.72074 0.74747 0.93838 0.88795 0.91185 0.25708 0.17777 0.20259 1.17441 0.81392 0.75753 0.52698 0.92576 0.88670 0.79136 0.01979 0.12622 0.20061 1.17451 0.81393 0.76660 0.37629 0.92033 0.86089 0.75949 -0.07299 -0.13156 0.07918 1.17441 0.81394 0.75506 0.56594 0.91608 0.88230 0.80301 0.02114 0.15900 0.21866 1.17435 0.81430 0.74902 0.69180 0.97016 0.85998 0.80466 0.22597 0.13617 0.11037 1.17415 0.81428 0.71999 0.75497 0.97141 0.87289 0.90091 0.28633 0.16665 0.18628 1.17434 0.81400 0.74809 0.58942 0.88737 0.90282 0.83148 0.09542 0.18779 0.24615 1.17463 0.81388 0.80022 0.25496 0.90781 0.78303 0.75520 0.06466 0.08593 0.14195 1.17443 0.81423 0.74996 0.59478 0.66710 0.94362 0.96566 0.03380 0.10831 0.16985 1.17422 0.81436 0.72608 0.68101 0.91598 0.88430 0.91844 0.19854 0.15370 0.20816 0.51094 0.21698 0.51438 0.23900 0.50560 0.24933 0.50783 0.22630 0.50551 0.24939 0.51402 0.24223 0.51476 0.26603 0.50655 0.25440 0.51395 0.25759 0.50650 0.25426 0.51814 0.24585 0.51481 0.26085 0.51226 0.23729 0.51116 0.26053 0.51123 0.26073 0.50686 0.26646 0.50679 0.26665 0.50271 0.19194 0.51083 0.24767 0.51302 0.26234 0.51282 0.26178 0.50894 0.26252 0.50893 0.26248 0.50772 0.28411 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 47 48 49 50 Cl Cl O O O C C 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 H H -0.046699 -0.051916 -0.262577 -0.283151 -0.274017 0.350841 0.726128 -0.517160 0.199882 -0.387153 -0.359679 -0.323401 -0.800092 -0.299835 0.405695 -0.351752 -0.832293 -0.223261 0.453322 -0.309553 -0.536793 -0.847871 -0.476879 0.217738 -0.221749 -0.674796 0.272083 0.246615 0.245074 0.265866 0.245099 0.243750 0.219213 0.239051 0.228459 0.239235 0.236011 0.224334 0.250458 0.228311 0.228040 0.226687 0.226555 0.305349 0.241495 0.224640 0.225393 0.228544 0.228588 0.208166 0.00000 1.93167025e+00 -8.63993386e-01 -6.41683477e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9098 -2.1961 -1.6310 5.6204 -145.5836 -161.0469 -168.0507 -3.5151 -5.4944 8.3355 12.6435 -2.8198 -9.8237 -3.5151 -5.4944 8.3355 127.2878 60.7974 -49.5687 5.6027 -225.8475 -188.6077 -10.0792 14.7759 -25.6978 42.1829 -29530.0343 -1702.1373 -1685.6281 521.4887 -336.7355 101.6455 -600.5239 -343.3000 -614.8561 -5604.3291 -5678.8784 -551.6264 88.8840 -211.8733 -9.5311 0 -1958.8505384 9.309E-9 2.518E-5 9.4001305,-2.0964766,-7.3036539,-2.6133922,-4.0849573,6.1972499 C01 [X(C21H24Cl2O3)] 1.9316702 -0.8639934 -0.6416835 @ 0.000003663 0.000009848 0.000004873 -0.000031560 -0.000013501 -0.000010555 -0.000113436 -0.000017923 0.000021867 0.000016936 0.000060587 0.000016530 0.000023129 0.000002564 -0.000013386 0.000023232 0.000008478 0.000025202 -0.000099428 0.000059631 0.000000528 0.000023805 -0.000006825 0.000036360 0.000025442 -0.000051323 -0.000109678 0.000043243 -0.000017306 -0.000024454 0.000078484 0.000043215 0.000096835 0.000014503 -0.000030014 0.000028161 0.000006188 -0.000016766 -0.000005476 0.000031290 -0.000013980 0.000015334 -0.000000367 -0.000014194 0.000008194 0.000005542 0.000016072 -0.000000587 0.000001616 -0.000010974 -0.000013504 0.000002195 -0.000010543 0.000021721 -0.000028061 -0.000008813 -0.000007493 0.000007158 -0.000001282 0.000011451 0.000006473 0.000004621 0.000029517 -0.000001846 0.000000719 0.000007225 0.000049439 0.000009297 -0.000016119 -0.000054887 -0.000061063 0.000017359 0.000005623 0.000005479 0.000001226 -0.000009836 -0.000002261 -0.000006549 -0.000016627 0.000002831 -0.000008762 0.000012031 -0.000000956 -0.000025517 -0.000001406 0.000002797 -0.000003142 -0.000006370 0.000007689 0.000003734 0.000002741 0.000002958 -0.000006526 -0.000010039 0.000009983 -0.000019044 -0.000006776 0.000007604 -0.000014899 0.000004536 -0.000006735 -0.000005632 -0.000011409 -0.000009391 0.000005088 -0.000010276 0.000010539 -0.000005995 0.000000952 0.000014751 -0.000014806 -0.000001777 0.000005491 -0.000003332 -0.000006054 0.000013936 -0.000004379 0.000010405 0.000013982 0.000000028 0.000004510 -0.000013527 -0.000016315 0.000009413 -0.000000125 -0.000010808 -0.000016849 0.000002844 -0.000017265 0.000001045 -0.000004509 0.000006868 -0.000009725 0.000001545 0.000004278 0.000007767 -0.000002515 -0.000003102 0.000005610 -0.000007604 -0.000002443 0.000002322 0.000005636 0.000002141 -0.000002146 -0.000002988 0.000006164 0.000009582 0.000002019 -0.000000917 371.1288999999997 AuxInfo=1/0/N:26,17,22,13,21,25,18,16,20,14,12,23,11,15,19,6,7,10,9,24,8,2,1,5,3,4/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:50ClClOOO1C3C3C3C3C3C3C3CC3C3C3CC3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s3s6;s2s7;s9s10;s7;s6;s12;s14;s15;s15;s16;;s18s19;s3;s19;s19;s4s5s23;s4;s25;s11;s12;s13;s13;s13;s14;s16;s17;s17;s17;s18;s20;s21;s21;s21;s22;s22;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000127591 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H24Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.1288999999997 0 1 AuxInfo=1/0/N:26,17,22,13,21,25,18,16,20,14,12,23,11,15,19,6,7,10,9,24,8,2,1,5,3,4/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:50ClClOOO1C3C3C3C3C3C3C3CC3C3C3CC3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s3s6;s2s7;s9s10;s7;s6;s12;s14;s15;s15;s16;;s18s19;s3;s19;s19;s4s5s23;s4;s25;s11;s12;s13;s13;s13;s14;s16;s17;s17;s17;s18;s20;s21;s21;s21;s22;s22;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28423.inp" -scrdir="/scratch/" chk=000127591-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000127591 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 35 35 16 16 16 12 12 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 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 3 3 0 0 0 0 0 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 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 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| 0.000123 0.000040 0.117307 0.024404 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.930618e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2284.9317613179 324 744 324 104 104 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 50 50 50 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 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:26,17,22,13,21,25,18,16,20,14,12,23,11,15,19,6,7,10,9,24,8,2,1,5,3,4/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:50ClClOOO1C3C3C3C3C3C3C3CC3C3C3CC3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s3s6;s2s7;s9s10;s7;s6;s12;s14;s15;s15;s16;;s18s19;s3;s19;s19;s4s5s23;s4;s25;s11;s12;s13;s13;s13;s14;s16;s17;s17;s17;s18;s20;s21;s21;s21;s22;s22;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.668975 0.000000 5.143775 5.195940 0.000000 13.525261 11.177661 15.990238 0.000000 12.984479 11.526318 16.108585 2.336576 0.000000 2.753583 4.662123 2.395278 14.578343 14.427256 0.000000 2.817763 2.852186 4.295822 12.098958 11.968241 2.541634 0.000000 1.837116 4.124765 3.665814 13.343209 13.096625 1.407218 1.440228 0.000000 4.080444 4.066249 1.399264 14.682976 14.741458 1.428032 2.897778 2.408762 0.000000 4.097319 1.831580 3.738511 12.334717 12.450056 2.836441 1.425521 2.388721 2.433737 0.000000 4.612603 2.726790 2.475567 13.622136 13.815637 2.470048 2.498138 2.776096 1.412626 1.404044 0.000000 3.052542 3.301986 5.757860 10.914566 10.632710 3.847865 1.466664 2.514103 4.361632 2.591895 3.877839 0.000000 3.048844 6.174762 2.808784 15.856402 15.595295 1.513727 3.927700 2.568012 2.555987 4.350151 3.856367 5.074087 0.000000 4.334077 3.204583 6.774103 9.573305 9.399136 5.073660 2.571226 3.805940 5.383621 3.238955 4.629482 1.378835 6.364473 0.000000 5.096222 4.498713 8.177536 8.536725 8.132407 6.338567 3.907019 4.990068 6.780654 4.683769 6.077028 2.508481 7.520486 1.458783 0.000000 6.431098 4.949271 9.167828 7.194036 6.962192 7.499410 5.012085 6.204783 7.789782 5.542094 6.928821 3.733913 8.746927 2.441307 1.393971 0.000000 4.793549 5.653054 8.690498 9.143240 8.352743 6.602012 4.434485 5.196908 7.305237 5.499655 6.837271 2.978873 7.574571 2.566419 1.517989 2.562464 0.000000 7.535305 6.339738 10.585203 6.079525 5.596889 8.844092 6.383843 7.511958 9.200900 6.972071 8.363362 5.036283 10.034047 3.823753 2.542092 1.440705 3.104695 0.000000 10.022803 8.482904 12.997087 3.689916 3.112822 11.335583 8.864291 10.019737 11.629090 9.342219 10.711770 7.550578 12.536755 6.293777 5.068258 3.853578 5.488820 2.527913 0.000000 8.820120 7.042249 11.568339 4.742942 4.549326 9.968162 7.482537 8.681112 10.208406 7.907191 9.268413 6.218453 11.210931 4.917062 3.796679 2.485555 4.489048 1.384956 1.458722 0.000000 6.485760 5.314029 1.467121 16.324450 16.629406 3.741287 5.184417 4.864338 2.455680 4.268644 2.864934 6.636931 4.274624 7.477501 8.924438 9.775006 9.610958 11.213088 13.534242 12.082953 0.000000 10.084454 9.298537 13.550006 4.485136 3.037473 11.706298 9.300530 10.334754 12.158317 9.962233 11.358964 7.893171 12.802636 6.778662 5.395025 4.448804 5.388938 3.008427 1.518097 2.567154 14.213661 0.000000 11.220699 9.210101 13.899563 2.346061 2.472585 12.371062 9.886851 11.099376 12.559735 10.230584 11.562583 8.647077 13.621037 7.331823 6.225721 4.913653 6.797455 3.739687 1.387421 2.432601 14.334045 2.559131 0.000000 12.556288 10.667167 15.361068 1.413330 1.263493 13.801014 11.321602 12.512597 14.016930 11.691599 13.028033 10.053785 15.028372 8.758201 7.598164 6.325014 8.038019 5.070348 2.557535 3.841367 15.802268 3.111391 1.468356 0.000000 14.925576 12.659432 17.477608 1.489698 2.729836 16.044947 13.565839 14.797086 16.167372 13.819781 15.110615 12.359850 17.308677 11.029064 9.952099 8.630028 10.474287 7.457578 4.985728 6.157002 17.813533 5.509348 3.726643 2.456742 0.000000 15.844426 13.163498 18.047465 2.420701 4.224650 16.768521 14.305796 15.579715 16.781749 14.431676 15.664262 13.187436 18.076535 11.826226 10.870119 9.502769 11.542990 8.460479 6.109361 7.100145 18.276508 6.844392 4.752023 3.733322 1.525850 0.000000 5.704161 2.777740 2.763113 13.856543 14.210825 3.467247 3.466569 3.867405 2.190624 2.155746 1.091734 4.745971 4.744471 5.306177 6.751086 7.456755 7.643260 8.890316 11.136615 9.683457 2.552480 11.890217 11.891746 13.357278 15.343362 15.804851 0.000000 2.511076 4.340587 6.213111 11.241244 10.732805 4.056253 2.152572 2.657770 4.857792 3.474517 4.631488 1.095194 5.042857 2.116169 2.709355 4.084123 2.569640 5.204216 7.725329 6.499941 7.245059 7.857176 8.922974 10.273298 12.648587 13.576017 5.582533 0.000000 2.958519 6.654465 3.571589 16.150048 15.753143 2.169644 4.278577 2.898171 3.286996 4.858895 4.501288 5.268051 1.104960 6.626152 7.673857 8.973919 7.539246 10.202930 12.725227 11.443188 5.004239 12.880776 13.870791 15.254171 17.586599 18.422017 5.411615 5.044502 0.000000 4.144364 6.608617 2.299268 16.691814 16.523385 2.158364 4.699608 3.461196 2.631585 4.840831 4.041803 5.967602 1.099122 7.214984 8.444675 9.626300 8.589146 10.952384 13.444716 12.089063 3.681239 13.773681 14.488247 15.912773 18.156274 18.871287 4.742142 6.038868 1.792496 0.000000 2.926965 6.674309 3.582659 15.810780 15.509593 2.169050 4.264569 2.887763 3.291389 4.855094 4.504504 5.256749 1.104935 6.500689 7.573319 8.786953 7.571489 10.025458 12.493045 11.200934 5.014247 12.723516 13.583236 14.968266 17.246568 18.030289 5.422824 5.155039 1.774005 1.793447 0.000000 5.078386 2.539609 6.701842 9.335156 9.430832 5.323883 2.860214 4.225297 5.361767 3.047776 4.394421 2.146990 6.717355 1.095030 2.171616 2.594102 3.534570 4.032196 6.326294 4.881769 7.214134 7.040193 7.202621 8.663245 10.816115 11.487854 4.886486 3.094888 7.112835 7.457187 6.889573 0.000000 6.828743 4.423154 8.951021 7.090245 7.218960 7.515861 5.025860 6.325751 7.615260 5.286119 6.620040 3.965038 8.851550 2.586470 2.130777 1.101285 3.533517 2.160140 4.140610 2.682130 9.413087 5.041166 4.950855 6.414150 8.567545 9.282140 7.013634 4.566150 9.187644 9.648096 8.928140 2.254399 0.000000 4.626676 5.610423 8.471317 9.839975 9.006696 6.393761 4.325709 5.022463 7.107880 5.390153 6.681959 2.967119 7.339352 2.869675 2.173443 3.287918 1.106398 3.864774 6.196927 5.224095 9.404182 6.037017 7.504847 8.724960 11.158276 12.238126 7.495483 2.404516 7.174214 8.344961 7.463132 3.880679 4.179182 0.000000 5.776432 6.575503 9.789684 8.488751 7.493387 7.691819 5.527669 6.285369 8.403607 6.557945 7.911678 4.066763 8.629577 3.503606 2.191604 2.710290 1.100274 2.693281 4.799202 4.031266 10.700624 4.476469 6.162621 7.298392 9.753491 10.907041 8.690440 3.654724 8.564996 9.657626 8.586245 4.356637 3.800545 1.781624 0.000000 4.109900 5.979727 8.409949 9.829275 9.004748 6.198180 4.291849 4.802626 7.057766 5.518939 6.773406 2.937708 7.023483 2.863157 2.172573 3.289434 1.106635 3.868089 6.196090 5.222803 9.441692 6.042788 7.499037 8.719112 11.147741 12.219719 7.669831 2.318320 6.996014 8.073946 6.887976 3.878091 4.179067 1.779041 1.781047 0.000000 7.489082 7.027979 10.990008 6.451519 5.559776 9.091768 6.711306 7.712135 9.592946 7.470580 8.870108 5.281080 10.181843 4.249418 2.814150 2.186797 2.794425 1.096718 2.762028 2.136781 11.725133 2.638925 4.126872 5.276697 7.727843 8.869895 9.486341 5.219797 10.250436 11.155582 10.140863 4.694711 3.128187 3.524091 2.037679 3.533093 0.000000 9.069487 6.645287 11.348918 4.662638 5.003130 9.932606 7.447573 8.721745 10.028387 7.686297 8.994768 6.319055 11.243697 4.953806 4.096008 2.702151 5.080419 2.136734 2.183825 1.100711 11.745085 3.545375 2.599585 4.065320 6.142465 6.873064 9.302937 6.773475 11.563075 12.056590 11.263129 4.673696 2.428258 5.799653 4.816329 5.794675 3.102848 0.000000 7.187724 6.412545 2.048137 17.405500 17.709275 4.442980 6.168438 5.693344 3.327410 5.335139 3.936236 7.632114 4.647847 8.523749 9.964590 10.842231 10.599164 12.279045 14.611899 13.161581 1.099371 15.276562 15.416725 16.885041 18.894517 19.348628 3.646026 8.178196 5.342246 3.835482 5.352341 8.288007 10.493274 10.376606 11.694309 10.379901 12.772229 12.827779 0.000000 6.761834 5.035680 2.132962 15.825845 16.252668 4.106125 5.217009 5.080601 2.776306 4.184466 2.848588 6.624328 4.799300 7.312062 8.769759 9.504817 9.591671 10.944000 13.183434 11.725924 1.106750 13.951376 13.908744 15.374656 17.310967 17.707037 2.353275 7.345936 5.659236 4.307042 5.377477 6.915840 9.045684 9.500487 10.661767 9.432577 11.533610 11.311027 1.804765 0.000000 6.776457 5.015821 2.133028 16.171746 16.489067 4.112252 5.232486 5.090037 2.783252 4.196148 2.856428 6.635291 4.803594 7.427833 8.859003 9.682113 9.565086 11.110068 13.407798 11.962434 1.106702 14.096758 14.195374 15.658429 17.656463 18.114157 2.346004 7.267809 5.370747 4.312902 5.671278 7.145603 9.308636 9.269860 10.643204 9.512538 11.631307 11.616659 1.804551 1.811780 0.000000 9.777094 9.051018 13.285787 5.220956 3.755030 11.420851 9.014247 10.040783 11.888740 9.697204 11.100741 7.589651 12.512861 6.545966 5.141132 4.342589 4.992008 2.974517 2.168139 2.858627 13.965669 1.106519 3.282854 3.874887 6.228563 7.561797 11.646193 7.490461 12.512810 13.491169 12.504490 6.895667 5.041585 5.467307 4.050417 5.758142 2.421667 3.879194 15.028734 13.779793 13.786257 0.000000 9.536202 9.291869 13.249454 5.212988 3.750352 11.311539 8.998075 9.930437 11.860992 9.773065 11.160401 7.576179 12.327320 6.543463 5.137579 4.344919 4.980465 2.976430 2.168317 2.862030 13.996190 1.106624 3.279661 3.869147 6.219960 7.545740 11.765675 7.457165 12.406594 13.323604 12.166241 6.898880 5.048417 5.737758 4.033126 5.463552 2.419676 3.883615 15.036014 13.739891 13.956167 1.781003 0.000000 11.143737 10.351757 14.646933 4.075657 2.194130 12.801554 10.399246 11.427967 13.255877 11.052684 12.448336 8.990856 13.887292 7.875462 6.493712 5.530459 6.448251 4.090199 2.171491 3.489312 15.301806 1.098756 2.681783 2.664260 4.858821 6.293396 12.965098 8.939266 13.956177 14.863550 13.793218 8.116347 6.070569 7.070450 5.498062 7.075930 3.727388 4.349621 16.366753 15.027689 15.179142 1.793075 1.793028 0.000000 11.296860 8.799999 13.594888 2.397340 3.360751 12.218600 9.740270 11.008724 12.291680 9.942746 11.225660 8.602099 13.522716 7.242698 6.305003 4.926093 7.098437 3.995438 2.144048 2.610562 13.931089 3.541201 1.096559 2.160405 3.886755 4.586102 11.468582 9.007368 13.844176 14.335347 13.510321 6.951444 4.717709 7.812109 6.609847 7.802662 4.625325 2.293619 15.012556 13.444510 13.787307 4.185886 4.182980 3.771884 0.000000 15.213706 12.973888 17.849882 2.118812 2.681237 16.383428 13.875236 15.112827 16.522934 14.149259 15.461738 12.634957 17.649987 11.323601 10.197447 8.909959 10.634173 7.686079 5.198404 6.441395 18.198827 5.542864 4.054129 2.716721 1.105746 2.200359 15.703426 12.878685 17.868714 18.513898 17.630600 11.164530 8.918177 11.234790 9.867100 11.368185 7.869036 6.525469 19.289122 17.747861 17.988855 6.110692 6.360738 4.799859 4.357703 0.000000 15.042487 13.141371 17.816598 2.119428 2.651327 16.296436 13.854428 15.027251 16.495725 14.195335 15.499899 12.614228 17.505885 11.311378 10.181501 8.899785 10.608712 7.672259 5.184239 6.432763 18.219443 5.517842 4.046165 2.701470 1.105635 2.200886 15.790462 12.843060 17.779334 18.380657 17.378303 11.160065 8.916191 11.348528 9.837241 11.200574 7.848137 6.525398 19.291918 17.716096 18.117148 6.339831 6.078675 4.771014 4.360246 1.786543 0.000000 15.656748 12.973041 17.758546 2.676412 4.644926 16.522833 14.110009 15.366266 16.518227 14.213723 15.413289 13.038100 17.819465 11.675696 10.783626 9.410278 11.526673 8.445111 6.204292 7.079568 17.972526 7.053667 4.843574 4.009648 2.178677 1.103557 15.543125 13.466316 18.221523 18.592936 17.731204 11.287750 9.123278 12.288873 10.943465 12.137178 8.923557 6.761777 19.029272 17.353367 17.864713 7.865998 7.641956 6.595222 4.540010 3.114387 2.549685 0.000000 15.817886 12.798792 17.787757 2.673550 4.661096 16.604730 14.126452 15.446143 16.541255 14.163443 15.370600 13.054312 17.957303 11.683650 10.795035 9.416192 11.546800 8.454275 6.213209 7.083949 17.947264 7.071036 4.847206 4.017902 2.178798 1.103586 15.450222 13.496652 18.304989 18.720823 17.975042 11.288090 9.121240 12.180400 10.967258 12.288964 8.938907 6.757982 19.022100 17.381488 17.730046 7.679925 7.866315 6.614472 4.533870 2.550764 3.114787 1.789499 0.000000 16.886233 14.263209 19.149858 3.393858 4.859876 17.854659 15.389413 16.655890 17.880944 15.530010 16.766910 14.254329 19.154167 12.898030 11.912563 10.554896 12.535171 9.472247 7.065518 8.127171 19.381878 7.673040 5.739410 4.593138 2.167469 1.105473 16.908954 14.618634 19.489127 19.957669 19.097843 12.578897 10.364964 13.223897 11.859601 13.206299 9.825249 7.948266 20.454066 18.811442 19.216770 8.380341 8.365185 7.018221 5.655867 2.548503 2.550893 1.791440 1.791363 0.000000 C21H24Cl2O3 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 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:26,17,22,13,21,25,18,16,20,14,12,23,11,15,19,6,7,10,9,24,8,2,1,5,3,4/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:50ClClOOO1C3C3C3C3C3C3C3CC3C3C3CC3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6s7;s3s6;s2s7;s9s10;s7;s6;s12;s14;s15;s15;s16;;s18s19;s3;s19;s19;s4s5s23;s4;s25;s11;s12;s13;s13;s13;s14;s16;s17;s17;s17;s18;s20;s21;s21;s21;s22;s22;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4175344 0.0381306 0.0353709 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= 22578 NPrTT= 112244 LenC2= 14664 LenP2D= 43724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.93D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 286 286 287 287 289 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1958.32700501508 -1957.72267845786 0.604326557217 -1957.21384814622 0.508830311647 -1958.67511064439 -1.461262498171 -1958.75382286754 -0.078712223149 -1958.81796597956 -0.064143112024 -1958.84820481221 -0.030238832647 -1958.84968034497 -0.001475532763 -1958.85027875212 -0.000598407147 -1958.85039428904 -0.000115536927 -1958.85041622265 -0.000021933602 -1958.85043325374 -0.000017031090 -1958.85043812066 -0.000004866920 -1958.85048959009 -0.000051469435 -1958.85049674611 -0.000007156024 -1958.85049147476 0.000005271351 -1958.85049757772 -0.000006102959 -1958.85049780031 -0.000000222585 -1958.85049780447 -0.000000004163 -1958.85049780477 -0.000000000302 -1958.85049780481 -0.000000000040 -1958.85049780478 0.000000000029 -1958.85049780 22 1.951022380346e+03 -9.175407341251e+03 2.980602701781e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 402653184 MDV= 402437123 LenX= 402437123 LenY= 402331706 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652356 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= 530000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 6.21D+03 7.64D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 1.50D+03 8.20D+00. 150 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 4.79D+00 1.47D-01. 150 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 1.80D-03 3.92D-03. 100 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 2.71D-07 3.81D-05. 15 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 3.19D-11 4.66D-07. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 6.02D-15 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 718 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 444.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 918.986 12.965 275.397 -1.258 1.905 139.072 1954.496 111.705 533.992 18.176 6.957 224.038 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6590.500S Tue Jul 4 04:57:47 2017 -100.71377 -100.71304 -18.81509 -18.78842 -18.74265 -10.01303 -9.98919 -9.98345 -9.97984 -9.96832 -9.94793 -9.94500 -9.94010 -9.93339 -9.93053 -9.92791 -9.91627 -9.91539 -9.91225 -9.91171 -9.91089 -9.90741 -9.89827 -9.89690 -9.88801 -9.88313 -9.19292 -9.19212 -7.01866 -7.01768 -7.00504 -7.00452 -7.00440 -7.00376 -0.99129 -0.98612 -0.90911 -0.83408 -0.79900 -0.76745 -0.76079 -0.75236 -0.72753 -0.70678 -0.69785 -0.68888 -0.67279 -0.65097 -0.64063 -0.62790 -0.62161 -0.59422 -0.57177 -0.55316 -0.54722 -0.51898 -0.49740 -0.48905 -0.48640 -0.47865 -0.46135 -0.44914 -0.44185 -0.43277 -0.42291 -0.41848 -0.41651 -0.41065 -0.39829 -0.39239 -0.38886 -0.38760 -0.38289 -0.37961 -0.37507 -0.36883 -0.36248 -0.35704 -0.35675 -0.35177 -0.34581 -0.33989 -0.33905 -0.33287 -0.33091 -0.32283 -0.32075 -0.31848 -0.31259 -0.31068 -0.30709 -0.30194 -0.29977 -0.28953 -0.28192 -0.27378 -0.27243 -0.26268 -0.24320 -0.24040 -0.22679 -0.21321 -0.21109 -0.17727 -0.11147 -0.06671 -0.05766 -0.04882 -0.02695 -0.00180 0.01208 0.02810 0.03694 0.05055 0.07105 0.07390 0.07796 0.08889 0.09366 0.09560 0.10003 0.10147 0.11472 0.11960 0.12220 0.13298 0.13608 0.14251 0.14503 0.15050 0.15254 0.15450 0.15607 0.16273 0.16802 0.17079 0.17121 0.17245 0.17810 0.18179 0.18232 0.18300 0.19705 0.19710 0.19959 0.20526 0.21069 0.21570 0.21679 0.22462 0.23343 0.23618 0.23797 0.24893 0.25150 0.25361 0.25725 0.26654 0.27305 0.27453 0.27648 0.27695 0.28139 0.28647 0.28731 0.29094 0.30034 0.30203 0.30427 0.31336 0.31653 0.31868 0.33009 0.33177 0.33425 0.33790 0.34254 0.35010 0.35520 0.35617 0.36193 0.36700 0.36920 0.37193 0.37918 0.38298 0.38645 0.39400 0.40356 0.40570 0.40727 0.41290 0.41983 0.42343 0.42907 0.43192 0.44039 0.44289 0.45131 0.46198 0.47375 0.47630 0.48761 0.49278 0.49411 0.49731 0.50898 0.52075 0.52952 0.53366 0.54130 0.54441 0.55308 0.56428 0.57424 0.58647 0.59223 0.60929 0.62239 0.65319 0.65859 0.67236 0.68692 0.69653 0.70057 0.71098 0.71652 0.72740 0.73196 0.76283 0.76833 0.78467 0.78940 0.80144 0.81554 0.83017 0.84374 0.86093 0.87001 0.87824 0.88931 0.89194 0.90465 0.91162 0.92136 0.92887 0.93778 0.95690 0.96324 0.97735 0.98845 1.00129 1.02016 1.02439 1.03057 1.03725 1.04937 1.05562 1.06036 1.06699 1.06969 1.07163 1.07568 1.08118 1.08875 1.09242 1.09436 1.11659 1.12613 1.14396 1.17119 1.17856 1.19826 1.22359 1.23137 1.25999 1.26462 1.27225 1.29576 1.30214 1.34534 1.34722 1.35618 1.38849 1.40732 1.42739 1.44696 1.67363 1.75817 1.77142 5.87452 5.87793 5.90235 5.91141 5.95537 5.95745 8.84079 8.86786 22.26261 22.37236 22.44950 22.49518 22.49674 22.50253 22.52412 22.54993 22.56778 22.60757 22.62522 22.62679 22.63149 22.64344 22.67479 22.70288 22.71468 22.75789 22.77629 22.78788 22.79203 41.52382 41.53763 41.56435 217.74494 217.78146 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 47 48 49 50 Cl Cl O O O C C 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 H H -0.046700 -0.052010 -0.262497 -0.283156 -0.273986 0.351005 0.726023 -0.517101 0.199428 -0.386934 -0.359624 -0.323267 -0.800142 -0.299800 0.405714 -0.351827 -0.832317 -0.223147 0.453390 -0.309536 -0.536760 -0.847910 -0.476965 0.217694 -0.221732 -0.674790 0.272046 0.246551 0.245095 0.265903 0.245117 0.243725 0.219192 0.239049 0.228459 0.239260 0.235975 0.224306 0.250462 0.228300 0.228032 0.226701 0.226565 0.305349 0.241528 0.224642 0.225396 0.228537 0.228589 0.208169 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 25 26 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C -0.046700 -0.052010 -0.262497 -0.283156 -0.273986 0.351005 0.726023 -0.517101 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