Gaussian 09 GINC-KIMIK2070 CBGUSER 000130690 EM64L-G09RevD.01 17-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 377.11359999999974 0 1 AuxInfo=1/0/N:26,24,25,21,22,13,14,12,15,8,9,18,10,23,16,17,11,19,20,1,2,7,6,3,4,5/E:(4,5)(6,7)(20,21)/CRV:1.3,2.3,3.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1,26.1/rA:43ClClOO1O1ONCC3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;;s10;s9s10;s7;s7;s9;s3s11s15;;s17;s4s10s18;s5s11s17;s1s13;s2s14;s6s17;s18;s23;s24s25;s8;s8;s12;s13;s13;s14;s14;s15;s21;s21;s22;s22;s24;s25;s26;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31812.inp" -scrdir="/scratch/" chk=000130690.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 000130690 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 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 17 17 17 18 18 21 21 22 22 23 24 24 25 25 26 21 22 16 42 19 20 23 43 8 13 14 9 27 28 12 15 11 12 19 16 20 29 21 30 31 22 32 33 16 34 18 20 23 19 24 35 36 37 38 25 26 39 26 40 41 1.7798 1.7799 1.3637 0.9723 1.2247 1.2242 1.3634 0.9686 1.4638 1.462 1.462 1.4916 1.0942 1.0985 1.3953 1.3934 1.3965 1.4 1.4771 1.4001 1.4772 1.0873 1.5208 1.0954 1.0988 1.5208 1.0936 1.0979 1.3952 1.0877 1.3963 1.4772 1.4 1.4772 1.4001 1.0944 1.0907 1.0947 1.0904 1.3952 1.3952 1.0867 1.3935 1.0869 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 23 8 8 13 7 7 7 9 9 27 8 8 12 11 11 12 10 10 16 9 9 10 7 7 7 21 21 30 7 7 7 22 22 32 9 9 16 3 3 11 18 18 20 17 17 19 4 4 10 5 5 11 1 1 1 13 13 35 2 2 2 14 14 37 6 6 17 18 18 26 23 23 26 24 24 25 3 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 26 26 26 42 43 13 14 14 9 27 28 27 28 28 12 15 15 12 19 19 16 20 20 10 29 29 21 30 31 30 31 31 22 32 33 32 33 33 16 34 34 11 15 15 20 23 23 19 24 24 10 18 18 11 17 17 13 35 36 35 36 36 14 37 38 37 38 38 17 25 25 26 39 39 26 40 40 25 41 41 109.6889 110.8291 110.4106 110.4029 110.5184 112.384 112.2284 110.5096 103.5374 110.7483 107.1291 119.955 119.9378 120.1072 119.9199 120.4769 119.6032 119.9087 120.4812 119.61 119.9786 119.9706 120.0444 110.0007 111.7446 110.8677 107.3652 109.6582 107.095 110.0007 111.6264 111.4781 105.0082 110.5075 108.0182 120.0976 119.7888 120.1136 123.0044 117.0076 119.988 120.4862 119.9166 119.5972 120.4785 119.9191 119.6024 120.5004 120.4572 119.0425 120.4586 120.5065 119.0348 110.2892 107.7226 103.546 111.8456 113.7541 109.2156 110.2855 107.7523 103.6979 111.8479 113.756 109.045 123.0266 116.9937 119.9797 119.9827 121.3363 118.681 120.1055 120.4167 119.4778 120.0963 119.9406 119.963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 42 42 43 43 13 13 13 14 14 14 8 8 8 14 14 14 8 8 8 13 13 13 7 7 27 27 28 28 8 8 15 15 8 8 12 12 12 12 19 19 11 11 19 19 11 11 12 12 10 10 20 20 10 10 16 16 7 7 7 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 9 9 34 34 20 20 23 23 18 18 23 23 18 18 20 20 17 17 24 24 17 17 19 19 6 6 17 17 18 18 39 39 23 23 40 40 3 3 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 16 16 23 23 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 12 12 12 12 15 15 15 15 11 11 11 11 12 12 12 12 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 16 16 16 16 18 18 18 18 20 20 20 20 23 23 23 23 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 11 15 17 25 9 27 28 9 27 28 21 30 31 21 30 31 22 32 33 22 32 33 12 15 12 15 12 15 10 29 10 29 16 34 16 34 16 20 16 20 9 29 9 29 4 18 4 18 3 15 3 15 5 17 5 17 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 3 11 3 11 19 24 19 24 5 11 5 11 6 25 6 25 4 10 4 10 26 39 26 39 26 40 26 40 25 41 25 41 24 41 24 41 179.9674 0.014 -0.0214 -179.9576 -59.9886 -176.2066 64.2833 177.5027 61.2847 -58.2254 -178.9276 61.9206 -57.4687 -56.4867 -175.6384 64.9723 -58.9146 -175.0664 64.0318 178.6399 62.4881 -58.4137 -45.0082 134.9587 76.3225 -103.7106 -169.1479 10.819 179.9873 -0.9297 0.0205 179.1035 -179.9698 0.063 -0.0031 -179.9703 -0.0064 179.9505 179.9883 -0.0549 -0.0157 -179.0981 179.9896 0.9073 -179.872 0.0815 0.1226 -179.9239 -179.9283 0.0238 0.1145 -179.9334 179.9154 0.0152 -0.1276 179.9721 -179.3312 -59.4725 64.8493 -57.5351 62.3237 -173.3545 58.4902 178.3489 -57.3293 -179.3313 -59.4361 64.6595 -59.0898 60.8053 -175.0991 57.1539 177.049 -58.8554 179.9358 -0.0191 -0.0971 179.948 0.0305 -179.9571 179.9945 0.0069 -179.9029 -0.0027 0.133 -179.9668 -179.9511 -0.0167 0.0132 179.9476 179.8845 -0.069 -0.1279 179.9187 0.014 179.9971 -179.9738 0.0094 179.944 -0.0408 0.0058 -179.9791 -0.025 179.9827 179.9914 -0.0008 0.0152 -179.9926 -179.9999 -0.0076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 258 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 43 43 43 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= 19701 NPrTT= 99385 LenC2= 15692 LenP2D= 48219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.27D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00370 0.00492 0.00571 0.00822 0.00873 0.01090 0.01391 0.01489 0.01628 0.01681 0.01770 0.01811 0.01849 0.01909 0.02073 0.02119 0.02124 0.02132 0.02136 0.02145 0.02151 0.02157 0.02161 0.02166 0.02171 0.02190 0.02435 0.04401 0.04570 0.04617 0.04945 0.05136 0.05506 0.05656 0.05688 0.05834 0.05890 0.06537 0.08956 0.09169 0.09460 0.10258 0.12448 0.12598 0.13351 0.14519 0.15167 0.15918 0.15983 0.15999 0.16000 0.16003 0.16019 0.16033 0.16189 0.19709 0.19838 0.21017 0.21124 0.21680 0.21911 0.22110 0.22225 0.23130 0.23350 0.23595 0.23699 0.23875 0.24107 0.24862 0.24983 0.25000 0.25021 0.25142 0.25415 0.26301 0.27721 0.30306 0.30349 0.30604 0.32020 0.33275 0.33471 0.33694 0.33849 0.33962 0.34042 0.34236 0.34302 0.34358 0.34387 0.34636 0.34735 0.34864 0.34890 0.35098 0.35153 0.35177 0.35201 0.35263 0.36636 0.36768 0.38487 0.39804 0.41198 0.42253 0.42799 0.43402 0.45147 0.45679 0.45933 0.45980 0.46218 0.46451 0.46886 0.47991 0.52236 0.52840 0.62169 0.83239 0.85919 0.92321 RFO step: Lambda=-1.20932698D-07. 1 2 3 0.00158497 0.00000171 0.00000000 0.00000128 0.00000042 0.00000042 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3.57683 3.57940 2.62689 1.87530 2.40601 2.45212 2.58899 1.96995 2.78479 2.79407 2.79225 2.88603 2.09435 2.11066 2.66939 2.66241 2.71226 2.66146 2.84203 2.70439 2.79661 2.06611 2.90239 2.08668 2.10199 2.90367 2.08747 2.10048 2.68239 2.07786 2.70120 2.78433 2.71984 2.81135 2.66352 2.07681 2.07987 2.07764 2.07999 2.68794 2.67882 2.06670 2.65517 2.06684 2.06918 1.92997 1.85680 2.02480 2.01974 2.03452 1.97927 1.87752 1.95629 1.88796 1.90587 1.85104 2.10995 2.10276 2.06992 2.11975 2.12078 2.04265 2.04568 2.09001 2.14750 2.10844 2.10328 2.07144 1.91842 1.90300 1.96032 1.89569 1.91334 1.87149 1.91272 1.91227 1.95890 1.90443 1.91221 1.86214 2.11938 2.08565 2.07815 2.08431 2.09570 2.10316 2.13133 2.07439 2.07746 2.09346 2.10528 2.08444 2.10374 2.12356 2.05589 2.13080 2.07755 2.07483 1.90639 1.85605 1.83834 1.95526 1.96857 1.93182 1.91270 1.85444 1.84208 1.95601 1.96507 1.92666 2.12552 2.06542 2.09224 2.09153 2.06863 2.12302 2.09508 2.06077 2.12733 2.10785 2.09098 2.08436 3.13885 0.00185 -0.00111 3.14061 -1.21655 2.97967 0.95145 2.58902 0.50205 -1.52617 2.38706 0.31086 -1.76092 -1.42422 2.78277 0.71098 -1.55591 2.63820 0.57285 2.25344 0.16436 -1.90099 -0.67879 2.49931 1.40220 -1.70288 -2.87392 0.30418 -3.10167 0.04709 0.00409 -3.13033 3.09810 -0.04773 -0.00781 3.12955 -0.00635 3.13594 3.13348 -0.00741 0.00305 3.13760 -3.13686 -0.00231 -3.12531 0.01346 0.01460 -3.12982 -3.13432 0.00266 0.00655 -3.13966 -3.13990 -0.00187 0.00243 3.14046 3.09431 -1.13713 1.05647 -1.10820 0.94354 3.13715 0.93151 2.98325 -1.10633 3.08703 -1.14191 1.04258 -1.10228 0.95197 3.13646 0.93056 2.98481 -1.11389 3.14137 0.00443 0.00400 -3.13295 0.00134 -3.14145 -3.13989 0.00051 -3.14007 0.00498 0.00116 -3.13698 3.14090 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0.00006 -0.00004 -0.00005 0.00005 0.00000 -0.00006 0.00010 -0.00004 -0.00001 0.00006 -0.00005 -0.00002 0.00005 -0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 -0.00007 -0.00009 -0.00008 -0.00010 0.00020 0.00021 0.00019 -0.00005 -0.00010 -0.00009 -0.00034 -0.00039 -0.00038 -0.00005 0.00003 0.00007 0.00020 0.00028 0.00031 -0.00014 -0.00007 -0.00018 -0.00011 -0.00014 -0.00007 0.00001 -0.00011 -0.00005 -0.00018 0.00000 0.00006 0.00007 0.00013 0.00003 0.00002 0.00010 0.00009 0.00000 0.00013 -0.00006 0.00006 0.00023 -0.00034 0.00029 -0.00027 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00018 -0.00001 0.00016 0.00004 0.00007 0.00003 0.00009 0.00012 0.00008 0.00012 0.00015 0.00011 0.00004 0.00008 0.00008 -0.00004 -0.00001 -0.00001 0.00000 0.00004 0.00004 -0.00005 -0.00003 -0.00011 -0.00009 -0.00006 -0.00002 -0.00006 -0.00001 -0.00002 -0.00019 -0.00003 -0.00020 -0.00002 0.00001 -0.00001 0.00002 -0.00025 0.00032 -0.00029 0.00028 0.00001 -0.00001 0.00005 0.00003 0.00002 0.00001 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0.00003 0.00005 0.00005 -0.00009 -0.00002 0.00018 -0.00016 -0.00002 0.00017 -0.00015 0.00009 -0.00004 -0.00004 -0.00012 -0.00007 0.00072 0.00083 0.00046 0.00059 0.00043 -0.00090 -0.00078 -0.00094 -0.00252 -0.00258 -0.00251 -0.00118 -0.00124 -0.00118 -0.00144 -0.00148 -0.00146 -0.00283 -0.00287 -0.00285 -0.00053 -0.00050 -0.00074 -0.00070 -0.00060 -0.00056 0.00021 0.00002 0.00018 -0.00002 -0.00003 0.00003 0.00001 0.00007 0.00019 0.00045 0.00037 0.00063 -0.00028 -0.00009 -0.00045 -0.00026 0.00014 -0.00033 0.00031 -0.00016 0.00004 -0.00001 -0.00023 -0.00028 0.00096 -0.00091 0.00124 -0.00063 -0.00019 -0.00014 -0.00010 -0.00022 -0.00017 -0.00013 -0.00020 -0.00015 -0.00010 -0.00044 -0.00049 -0.00048 -0.00041 -0.00047 -0.00046 -0.00042 -0.00047 -0.00047 -0.00014 -0.00009 -0.00020 -0.00015 -0.00065 -0.00051 -0.00045 -0.00032 -0.00088 0.00093 -0.00108 0.00074 0.00046 0.00035 0.00065 0.00054 -0.00015 0.00033 -0.00028 0.00020 0.00010 0.00003 0.00023 0.00016 -0.00027 -0.00019 -0.00016 -0.00008 0.00009 -0.00002 0.00016 0.00006 -0.00006 0.00005 -0.00014 -0.00004 0.00014 0.00015 -0.00011 0.00003 -0.00013 -0.00008 -0.00012 0.00047 -0.00009 0.00002 0.00007 0.00006 -0.00001 0.00005 0.00005 -0.00007 0.00001 0.00000 0.00000 -0.00002 0.00027 0.00004 0.00006 0.00001 0.00001 0.00005 0.00001 0.00000 0.00021 0.00004 0.00001 0.00006 0.00010 0.00015 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00008 0.00009 0.00000 -0.00001 0.00000 0.00003 0.00003 -0.00014 0.00037 0.00012 0.00022 -0.00002 -0.00019 0.00012 0.00000 -0.00009 0.00019 0.00005 -0.00007 0.00001 0.00000 0.00005 -0.00005 0.00010 0.00000 -0.00010 -0.00003 0.00002 0.00001 -0.00006 -0.00002 -0.00004 0.00012 0.00003 -0.00003 0.00005 -0.00006 -0.00004 -0.00003 0.00007 0.00001 0.00006 -0.00004 -0.00002 0.00021 -0.00006 -0.00015 -0.00012 0.00019 -0.00007 0.00018 -0.00010 -0.00008 0.00010 0.00000 -0.00011 -0.00007 0.00006 0.00000 0.00016 0.00003 -0.00005 -0.00011 -0.00019 0.00019 -0.00004 0.00007 -0.00001 -0.00014 0.00009 0.00004 -0.00001 0.00015 -0.00013 -0.00003 0.00023 -0.00021 -0.00004 0.00023 -0.00019 0.00012 -0.00006 -0.00006 -0.00013 -0.00007 0.00068 0.00076 0.00037 0.00051 0.00032 -0.00071 -0.00057 -0.00075 -0.00257 -0.00268 -0.00260 -0.00152 -0.00163 -0.00155 -0.00149 -0.00145 -0.00140 -0.00263 -0.00259 -0.00254 -0.00067 -0.00057 -0.00092 -0.00082 -0.00074 -0.00064 0.00022 -0.00009 0.00012 -0.00019 -0.00003 0.00009 0.00007 0.00019 0.00022 0.00047 0.00047 0.00072 -0.00027 0.00004 -0.00051 -0.00020 0.00037 -0.00067 0.00061 -0.00043 0.00004 -0.00002 -0.00022 -0.00028 0.00096 -0.00073 0.00123 -0.00046 -0.00015 -0.00008 -0.00007 -0.00013 -0.00005 -0.00005 -0.00007 0.00000 0.00001 -0.00039 -0.00041 -0.00040 -0.00045 -0.00047 -0.00047 -0.00042 -0.00044 -0.00043 -0.00019 -0.00012 -0.00030 -0.00024 -0.00071 -0.00053 -0.00051 -0.00033 -0.00090 0.00074 -0.00111 0.00054 0.00044 0.00036 0.00064 0.00056 -0.00040 0.00065 -0.00057 0.00048 0.00011 0.00002 0.00029 0.00019 -0.00025 -0.00018 -0.00017 -0.00010 0.00009 -0.00001 0.00019 0.00009 -0.00006 0.00004 -0.00013 -0.00003 3.57697 3.57954 2.62678 1.87533 2.40588 2.45204 2.58887 1.97042 2.78470 2.79410 2.79233 2.88609 2.09434 2.11072 2.66944 2.66234 2.71228 2.66145 2.84203 2.70437 2.79688 2.06615 2.90245 2.08668 2.10199 2.90373 2.08749 2.10048 2.68260 2.07790 2.70121 2.78439 2.71995 2.81150 2.66350 2.07680 2.07990 2.07767 2.08000 2.68802 2.67891 2.06669 2.65517 2.06684 2.06921 1.93001 1.85667 2.02517 2.01986 2.03474 1.97925 1.87733 1.95641 1.88796 1.90578 1.85124 2.11000 2.10269 2.06993 2.11975 2.12084 2.04260 2.04578 2.09000 2.14740 2.10842 2.10329 2.07145 1.91836 1.90298 1.96027 1.89582 1.91337 1.87145 1.91278 1.91221 1.95885 1.90440 1.91229 1.86215 2.11945 2.08561 2.07812 2.08452 2.09564 2.10302 2.13121 2.07458 2.07740 2.09365 2.10518 2.08436 2.10384 2.12356 2.05577 2.13073 2.07761 2.07483 1.90655 1.85608 1.83828 1.95515 1.96838 1.93201 1.91266 1.85451 1.84207 1.95587 1.96516 1.92670 2.12551 2.06557 2.09211 2.09151 2.06886 2.12282 2.09504 2.06100 2.12715 2.10796 2.09092 2.08430 3.13871 0.00178 -0.00043 3.14137 -1.21618 2.98018 0.95177 2.58831 0.50148 -1.52692 2.38449 0.30819 -1.76352 -1.42575 2.78114 0.70943 -1.55740 2.63675 0.57146 2.25080 0.16177 -1.90352 -0.67946 2.49875 1.40129 -1.70370 -2.87466 0.30354 -3.10145 0.04700 0.00421 -3.13053 3.09807 -0.04763 -0.00774 3.12974 -0.00613 3.13641 3.13395 -0.00669 0.00278 3.13764 -3.13737 -0.00251 -3.12494 0.01278 0.01521 -3.13025 -3.13428 0.00263 0.00633 -3.13994 -3.13894 -0.00260 0.00366 3.14000 3.09416 -1.13721 1.05641 -1.10833 0.94348 3.13710 0.93143 2.98325 -1.10632 3.08664 -1.14233 1.04217 -1.10273 0.95149 3.13599 0.93015 2.98437 -1.11431 3.14119 0.00430 0.00369 -3.13319 0.00063 3.14120 -3.14039 0.00018 -3.14097 0.00572 0.00006 -3.13644 3.14134 -0.00046 0.00030 -3.14151 3.12806 -0.00961 -0.01252 3.13299 0.00019 -3.14076 3.14077 -0.00018 -3.14142 0.00000 0.00038 -3.14139 -0.00028 3.14154 3.14065 -0.00072 -0.00001 3.14135 -3.14141 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000015 0.007586 0.001585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.095857e-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 1 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 17 17 17 18 18 21 21 22 22 23 24 24 25 25 26 21 22 16 42 19 20 23 43 8 13 14 9 27 28 12 15 11 12 19 16 20 29 21 30 31 22 32 33 16 34 18 20 23 19 24 35 36 37 38 25 26 39 26 40 41 1.8928 1.8941 1.3901 0.9924 1.2732 1.2976 1.37 1.0425 1.4736 1.4786 1.4776 1.5272 1.1083 1.1169 1.4126 1.4089 1.4353 1.4084 1.5039 1.4311 1.4799 1.0933 1.5359 1.1042 1.1123 1.5366 1.1046 1.1115 1.4195 1.0996 1.4294 1.4734 1.4393 1.4877 1.4095 1.099 1.1006 1.0994 1.1007 1.4224 1.4176 1.0936 1.4051 1.0937 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 16 23 8 8 13 7 7 7 9 9 27 8 8 12 11 11 12 10 10 16 9 9 10 7 7 7 21 21 30 7 7 7 22 22 32 9 9 16 3 3 11 18 18 20 17 17 19 4 4 10 5 5 11 1 1 1 13 13 35 2 2 2 14 14 37 6 6 17 18 18 26 23 23 26 24 24 25 3 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 26 26 26 42 43 13 14 14 9 27 28 27 28 28 12 15 15 12 19 19 16 20 20 10 29 29 21 30 31 30 31 31 22 32 33 32 33 33 16 34 34 11 15 15 20 23 23 19 24 24 10 18 18 11 17 17 13 35 36 35 36 36 14 37 38 37 38 38 17 25 25 26 39 39 26 40 40 25 41 41 110.5794 106.387 116.0124 115.7229 116.5697 113.4039 107.5738 112.0872 108.1724 109.1982 106.057 120.891 120.4793 118.5976 121.4528 121.5118 117.0353 117.2087 119.7485 123.0428 120.805 120.5089 118.6849 109.9172 109.0338 112.3179 108.6152 109.6263 107.2282 109.591 109.5652 112.2365 109.1157 109.5618 106.6929 121.4317 119.4989 119.069 119.4223 120.0748 120.5024 122.1163 118.8537 119.03 119.9467 120.6238 119.4295 120.5354 121.6709 117.7935 122.0861 119.0347 118.8789 109.2281 106.344 105.329 112.0283 112.791 110.685 109.5897 106.2514 105.5435 112.071 112.5905 110.3894 121.7832 118.3401 119.8767 119.8361 118.5236 121.6403 120.039 118.0737 121.8873 120.7707 119.8043 119.425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 42 42 43 43 13 13 13 14 14 14 8 8 8 14 14 14 8 8 8 13 13 13 7 7 27 27 28 28 8 8 15 15 8 8 12 12 12 12 19 19 11 11 19 19 11 11 12 12 10 10 20 20 10 10 16 16 7 7 7 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 9 9 34 34 20 20 23 23 18 18 23 23 18 18 20 20 17 17 24 24 17 17 19 19 6 6 17 17 18 18 39 39 23 23 40 3 3 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 16 16 23 23 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 12 12 12 12 15 15 15 15 11 11 11 11 12 12 12 12 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 16 16 16 16 18 18 18 18 20 20 20 20 23 23 23 23 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 11 15 17 25 9 27 28 9 27 28 21 30 31 21 30 31 22 32 33 22 32 33 12 15 12 15 12 15 10 29 10 29 16 34 16 34 16 20 16 20 9 29 9 29 4 18 4 18 3 15 3 15 5 17 5 17 1 35 36 1 35 36 1 35 36 2 37 38 2 37 38 2 37 38 3 11 3 11 19 24 19 24 5 11 5 11 6 25 6 25 4 10 4 10 26 39 26 39 26 40 26 40 25 41 25 41 24 41 24 179.8428 0.1061 -0.0637 179.9437 -69.7032 170.7224 54.5141 148.3399 28.7655 -87.4429 136.7684 17.8112 -100.8934 -81.6019 159.4409 40.7363 -89.1468 151.1577 32.822 129.1125 9.4171 -108.9186 -38.8915 143.2001 80.3404 -97.568 -164.6636 17.428 -177.7128 2.6981 0.2341 -179.3549 177.508 -2.7346 -0.4477 179.3098 -0.364 179.6759 179.5354 -0.4247 0.1749 179.7713 -179.7288 -0.1324 -179.067 0.771 0.8367 -179.3253 -179.5834 0.1522 0.3753 -179.8891 -179.903 -0.1071 0.1393 179.9352 177.2909 -65.1529 60.5316 -63.4954 54.0608 179.7453 53.3715 170.9277 -63.3878 176.8736 -65.4269 59.7352 -63.1559 54.5436 179.7057 53.3174 171.017 -63.8209 179.9874 0.2536 0.229 -179.5048 0.077 180.0084 -179.9022 0.0292 -179.9126 0.2852 0.0665 -179.7357 179.9603 -0.0472 -0.0196 -180.027 179.2478 -0.5882 -0.6844 179.4795 0.0046 -179.953 179.9364 -0.0212 -179.9756 0.0101 0.0316 -179.9827 -0.0211 179.9978 179.9352 -0.0459 0.0028 179.9839 -179.9823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 377.11359999999974 AuxInfo=1/0/N:26,24,25,21,22,13,14,12,15,8,9,18,10,23,16,17,11,19,20,1,2,7,6,3,4,5/E:(4,5)(6,7)(20,21)/CRV:1.3,2.3,3.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1,26.1/rA:43ClClOO1O1ONCC3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;;s10;s9s10;s7;s7;s9;s3s11s15;;s17;s4s10s18;s5s11s17;s1s13;s2s14;s6s17;s18;s23;s24s25;s8;s8;s12;s13;s13;s14;s14;s15;s21;s21;s22;s22;s24;s25;s26;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.903629 0.000000 7.561872 9.269999 0.000000 6.705490 8.266471 6.003777 0.000000 8.535137 10.906035 2.561290 5.343925 0.000000 10.174187 12.947699 5.120702 6.003245 2.562318 0.000000 4.027412 4.027414 5.914598 5.084003 7.285273 9.279703 0.000000 5.113712 4.495661 4.849611 5.136203 6.463188 8.636071 1.463831 0.000000 5.376345 5.922895 3.635940 4.189048 4.998550 7.144667 2.455738 1.491602 0.000000 6.224575 7.853384 3.688275 2.349084 3.602275 5.161421 4.262208 3.786617 2.420502 0.000000 6.784550 8.654826 2.428987 3.603004 2.348208 4.351700 5.028321 4.285326 2.793724 1.396516 0.000000 5.492131 6.459144 4.155279 2.794985 4.767694 6.536798 2.918712 2.500022 1.395293 1.399962 2.420843 0.000000 2.712561 5.113538 5.775207 5.338385 7.099724 9.068811 1.461973 2.402677 2.889549 4.406649 5.014403 3.316931 0.000000 4.481396 2.712518 7.134648 6.344340 8.679170 10.721620 1.461984 2.402573 3.743715 5.679482 6.436308 4.303640 2.402728 0.000000 6.014322 6.948382 2.352470 4.999560 4.188176 6.584996 3.623738 2.498162 1.393374 2.793775 2.420641 2.416360 3.749845 4.812819 0.000000 6.688022 8.256940 1.363689 4.768554 2.794232 5.227484 4.769850 3.781418 2.416139 2.420835 1.400110 2.792923 4.738212 6.070997 1.395174 0.000000 8.309817 10.748690 4.351721 3.602576 2.348774 2.428968 7.120652 6.614589 5.158710 2.903846 2.546028 4.303609 7.031811 8.559765 4.966669 3.823952 0.000000 7.859214 10.114696 5.161406 2.348663 3.602505 3.688030 6.602058 6.303046 4.966583 2.546081 2.903864 3.823784 6.612174 8.006346 5.158841 4.303779 1.396319 0.000000 6.806298 8.653384 4.923573 1.224731 4.119195 4.923482 5.200310 4.986033 3.769042 1.477114 2.494915 2.486928 5.336705 6.576070 4.270849 3.777675 2.494843 1.477203 0.000000 7.838344 10.114676 2.876224 4.119733 1.224194 2.876217 6.465355 5.762458 4.270863 2.495026 1.477180 3.777720 6.352627 7.890237 3.769231 2.487198 1.477193 2.494930 2.895002 0.000000 1.779821 5.278378 7.175760 5.854463 8.277703 10.036935 2.443629 3.749473 4.294345 5.446993 6.214388 4.422627 1.520849 2.824773 5.231538 6.119979 7.943308 7.358488 6.090005 7.459745 0.000000 5.940907 1.779897 7.666244 6.578165 9.172238 11.174261 2.443590 2.848214 4.204883 6.074195 6.897648 4.681462 3.748634 1.520790 5.323331 6.578468 8.968872 8.352334 6.898232 8.350332 4.216733 0.000000 9.471123 12.146516 5.227230 4.768019 2.794856 1.363443 8.509088 7.993192 6.524876 4.303691 3.823783 5.703551 8.361875 9.952794 6.219636 4.973137 1.400044 2.420704 3.777623 2.486990 9.234057 10.366720 0.000000 8.667799 11.003668 6.536879 2.794296 4.768165 4.154993 7.626967 7.472729 6.219572 3.823867 4.303739 4.972973 7.646543 8.984473 6.525032 5.703750 2.420760 1.400073 2.487090 3.777725 8.207900 9.279465 2.792900 0.000000 10.147466 12.890443 6.584755 4.998782 4.188791 2.352084 9.321259 8.938967 7.517300 5.158711 4.966509 6.524795 9.196326 10.749723 7.387148 6.219626 2.420481 2.793601 4.270763 3.769019 9.919142 11.121618 1.395171 2.416200 0.000000 9.782809 12.367868 7.144706 4.188227 4.999272 3.635754 8.932262 8.711484 7.387107 4.966607 5.158792 6.219484 8.880350 10.315462 7.517499 6.525071 2.793736 2.420526 3.769100 4.270887 9.458400 10.631738 2.416328 1.395153 1.393483 0.000000 6.072430 4.154401 5.300444 5.262276 6.839591 8.951589 2.133494 1.094157 2.045999 4.094607 4.664593 2.821359 3.372450 2.696231 3.027726 4.235961 6.901735 6.530174 5.197561 6.112468 4.571615 2.507621 8.275631 7.648750 9.178472 8.903049 0.000000 5.274188 4.594296 4.805446 6.135640 6.765275 9.097757 2.115744 1.098526 2.143036 4.558346 4.785876 3.405798 2.697301 2.648292 2.590962 3.981106 7.250910 7.102849 5.870288 6.234465 4.085543 3.208527 8.591014 8.339954 9.633365 9.522711 1.764074 0.000000 5.371047 5.966094 5.242355 2.496510 5.724641 7.278045 2.685682 2.706103 2.155204 2.160190 3.406413 1.087324 3.289521 3.950878 3.400981 3.880173 4.927103 4.164182 2.696008 4.652934 4.110763 4.217143 6.309519 5.092839 6.952464 6.435507 2.872103 3.762016 0.000000 2.842916 6.067598 5.099924 4.631860 6.176665 8.056547 2.126932 2.694366 2.566654 3.596467 4.159081 2.750842 1.095399 3.369523 3.307654 4.036305 6.052435 5.680527 4.499214 5.412444 2.123045 4.564423 7.352390 6.732792 8.187585 7.917316 3.686704 3.114672 2.907627 0.000000 2.887946 5.297391 5.660624 6.257947 7.288725 9.420193 2.118733 2.647494 3.232474 5.020811 5.371993 3.997622 1.098756 2.708588 3.753561 4.824672 7.552575 7.306944 6.109331 6.700495 2.155122 4.108604 8.850315 8.427830 9.790812 9.603111 3.679814 2.472712 4.173779 1.764869 0.000000 4.145636 2.820075 7.990399 6.600117 9.385137 11.306000 2.124123 3.367122 4.569039 6.251148 7.121316 4.911917 2.697158 1.093610 5.699563 6.884457 9.084036 8.419321 6.980111 8.535120 2.483161 2.090492 10.465431 9.287311 11.170116 10.637776 3.682077 3.680183 4.394744 3.684197 3.132253 0.000000 4.580562 2.888855 7.163018 7.199964 8.955185 11.138650 2.125637 2.708506 4.103715 6.260899 6.827299 4.927350 2.664689 1.097943 4.922964 6.253103 9.098666 8.681809 7.300256 8.286409 3.180547 2.165226 10.476655 9.743485 11.366272 11.036171 3.116980 2.485568 4.768534 3.697018 2.504509 1.773210 0.000000 6.275152 6.873264 2.574778 6.065767 4.854123 7.357020 3.920727 2.700734 2.151842 3.881459 3.407499 3.400437 4.022655 4.880123 1.087688 2.156919 5.935184 6.219416 5.358520 4.642467 5.538424 5.403064 7.125937 7.595341 8.348655 8.552706 3.226597 2.333276 4.296632 3.791616 3.737428 5.840138 4.754343 0.000000 2.356138 5.466737 7.531261 5.238452 8.348405 9.905439 2.719797 4.087860 4.497584 5.267355 6.227896 4.295117 2.179315 3.194298 5.589650 6.366192 7.704638 6.951273 5.664792 7.415344 1.094411 4.344925 8.984383 7.657388 9.536326 8.940084 4.766790 4.662300 3.762264 2.494689 3.079503 2.709415 3.836185 6.066743 0.000000 2.294947 4.682970 7.959501 6.766777 9.234345 11.070464 2.787643 4.133866 4.971296 6.375337 7.138847 5.243271 2.199768 2.572449 5.916700 6.937176 8.965999 8.370859 7.057118 8.438089 1.090702 3.961664 10.276389 9.217787 10.972044 10.492452 4.852683 4.327526 4.874625 3.064956 2.525893 1.965335 2.770703 6.083388 1.781321 0.000000 6.184787 2.356825 7.925949 5.988814 9.160279 10.981985 2.719638 3.232271 4.349834 5.848775 6.838710 4.500815 4.074034 2.179522 5.608209 6.736026 8.689098 7.933693 6.467281 8.237763 4.406634 1.094714 10.074649 8.739690 10.715422 10.113830 2.774681 3.875974 3.828644 4.744690 4.671588 2.447723 3.086447 5.879160 4.258345 4.276802 0.000000 6.583481 2.296980 7.171706 6.704671 8.804031 10.894494 2.785992 2.595243 3.929877 5.934328 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2.431875 4.357417 5.192179 4.407303 2.880728 1.435267 0.000000 5.347786 6.089459 4.215410 2.795494 4.908774 6.577847 2.966401 2.557919 1.412579 1.408383 2.480535 0.000000 2.802909 5.209302 6.298780 5.426110 7.706227 9.551002 1.478560 2.503785 3.143871 4.723173 5.467419 3.546848 0.000000 4.872330 2.810765 7.437654 5.915413 8.907989 10.739539 1.477596 2.499008 3.784121 5.570975 6.508606 4.168936 2.514720 0.000000 6.213663 7.312478 2.434101 5.042911 4.367731 6.675359 3.731763 2.549539 1.408886 2.808342 2.474888 2.426013 4.120901 5.008950 0.000000 6.883717 8.441450 1.390088 4.860870 2.951213 5.305415 4.914957 3.864303 2.466902 2.446704 1.431099 2.825412 5.185704 6.242425 1.419460 0.000000 8.194997 10.121975 4.391113 3.691563 2.389673 2.454731 7.221107 6.696025 5.209131 2.904004 2.543073 4.311415 7.417238 8.461101 5.016071 3.876974 0.000000 7.591922 9.228751 5.234825 2.413152 3.701001 3.737130 6.662236 6.372961 5.013328 2.561568 2.949310 3.828918 6.911151 7.788314 5.214113 4.379485 1.429414 0.000000 6.489854 7.774953 4.999232 1.273205 4.252559 4.979650 5.229068 5.038400 3.800471 1.503938 2.564813 2.484131 5.569069 6.312543 4.310723 3.846681 2.525785 1.487700 0.000000 7.891531 9.838910 2.921071 4.228711 1.297605 2.878539 6.627461 5.886512 4.360072 2.521505 1.479902 3.823309 6.822696 7.940738 3.849933 2.558861 1.473405 2.540380 2.955673 0.000000 1.892778 5.428872 7.100427 4.923681 8.045091 9.566757 2.468252 3.692976 4.008700 4.864814 5.832602 3.868060 1.535877 3.219334 5.090830 5.903910 7.343925 6.624390 5.314909 7.034959 0.000000 5.710787 1.894135 7.950522 5.397471 9.092675 10.696347 2.463100 3.275734 4.248864 5.545865 6.672119 4.228656 3.647484 1.536559 5.591470 6.663024 8.328701 7.482392 6.006401 8.017118 3.899889 0.000000 9.400521 11.511666 5.299668 4.881680 2.804357 1.370035 8.654589 8.118072 6.619012 4.343202 3.854455 5.750677 8.802930 9.897669 6.315639 5.067132 1.439279 2.469894 3.836455 2.510100 8.674910 9.737058 0.000000 8.299607 9.868951 6.619343 2.852402 4.855931 4.211849 7.669577 7.540129 6.269131 3.853118 4.358778 4.984976 7.900909 8.688835 6.586760 5.788801 2.466260 1.409474 2.502095 3.826851 7.397116 8.219057 2.842359 0.000000 9.975453 12.022258 6.680639 5.102435 4.226346 2.397990 9.447749 9.061610 7.614114 5.208735 5.019783 6.574191 9.595900 10.615181 7.492523 6.331002 2.476757 2.837685 4.325308 3.815033 9.272170 10.306154 1.422397 2.453910 0.000000 9.474836 11.271294 7.233263 4.269062 5.057626 3.684252 9.010771 8.804624 7.459548 5.007673 5.213176 6.250777 9.193255 10.072115 7.600390 6.623361 2.842885 2.446270 3.804710 4.315965 8.701579 9.624238 2.449144 1.417568 1.405058 0.000000 6.156462 4.386718 5.442912 5.395812 7.104757 9.129922 2.094319 1.108280 2.148593 4.253688 4.846683 2.983284 3.418856 2.534360 3.100804 4.350275 7.056293 6.689653 5.351489 6.293306 4.494372 2.948904 8.468079 7.811186 9.377147 9.084294 0.000000 5.471476 5.522374 4.934954 6.153888 6.987956 9.223079 2.157995 1.116915 2.168352 4.614032 4.892498 3.451262 2.775297 3.024249 2.636390 4.050886 7.329011 7.171289 5.918811 6.353520 4.208893 4.092962 8.715650 8.407165 9.758021 9.616583 1.777794 0.000000 5.062425 5.324408 5.308573 2.420359 5.847981 7.289845 2.694518 2.776794 2.181489 2.158045 3.458534 1.093339 3.379905 3.671528 3.424613 3.918525 4.904778 4.123766 2.644289 4.679137 3.403959 3.470977 6.321346 5.052941 6.957145 6.417681 3.075624 3.823896 0.000000 2.988066 6.165617 5.409268 5.376045 6.882625 8.811341 2.114321 2.527107 2.744321 4.276549 4.785521 3.289614 1.104223 3.415745 3.423618 4.395961 6.821654 6.498466 5.275683 6.103278 2.158925 4.508621 8.171606 7.589261 9.061544 8.801208 3.606457 2.612971 3.448513 0.000000 2.910790 5.342069 7.027190 6.525610 8.627886 10.550788 2.161594 3.133106 4.029705 5.795928 6.451897 4.607804 1.112323 2.703273 4.871126 6.023174 8.475813 8.010857 6.679385 7.815975 2.178032 4.074258 9.851524 9.003694 10.671214 10.287956 3.968187 3.081456 4.453674 1.784415 0.000000 4.388192 3.001613 8.217699 6.473630 9.662314 11.448580 2.120546 3.384162 4.616080 6.305129 7.273032 4.936810 2.531943 1.104642 5.816532 7.033712 9.154167 8.429951 6.958380 8.682397 2.973767 2.166318 10.579398 9.265001 11.249759 10.655089 3.593596 3.761100 4.372514 3.589057 2.398982 0.000000 5.708547 2.918775 7.585217 6.770168 9.297755 11.269878 2.159129 2.639301 4.115450 6.172735 6.958914 4.769829 3.200155 1.111526 5.166582 6.499531 9.073874 8.511102 7.058586 8.423877 4.180352 2.177201 10.511885 9.487053 11.312153 10.848647 2.432028 2.853628 4.440163 3.957911 3.158281 1.777948 0.000000 6.591052 7.580625 2.661327 6.116999 5.038872 7.463137 4.040671 2.749053 2.172467 3.907855 3.463643 3.424333 4.381318 5.207646 1.099558 2.177278 5.997911 6.288339 5.410149 4.732813 5.575805 5.987021 7.236533 7.670753 8.470200 8.650440 3.263693 2.379143 4.338353 3.664837 4.915728 5.988692 5.157182 0.000000 2.441544 5.784650 6.647890 3.899203 7.280329 8.637880 2.791287 3.788202 3.710699 4.034664 5.097142 3.222099 2.198382 3.732036 4.798587 5.398878 6.376624 5.587697 4.310091 6.202280 1.098999 4.101607 7.685977 6.312853 8.221362 7.615679 4.557874 4.477841 2.719471 2.484765 3.103839 3.728048 4.738578 5.473323 0.000000 2.428050 4.754484 8.040500 5.292743 8.955367 10.403224 2.766758 4.181668 4.716097 5.583606 6.675578 4.510243 2.209056 2.994685 5.921099 6.795282 8.100722 7.249834 5.891769 7.886736 1.100622 3.472078 9.436134 7.905270 9.940653 9.251306 4.789503 4.762003 3.832199 3.099380 2.575070 2.504807 4.022143 6.394455 1.809334 0.000000 5.291249 2.441739 8.198476 4.826893 9.068399 10.479100 2.788353 3.813673 4.518837 5.394455 6.654879 4.183999 3.694910 2.199851 5.920990 6.851196 8.053902 7.073099 5.611623 7.913968 3.500612 1.099438 9.430443 7.672118 9.878293 9.088982 3.688779 4.727747 3.239470 4.577697 4.241909 2.497279 3.103888 6.462381 3.561666 2.940666 0.000000 6.398103 2.432408 7.431715 5.066424 8.527298 10.126908 2.751498 3.073366 3.871140 5.079286 6.156267 3.827984 4.136386 2.207236 5.157379 6.161738 7.803677 7.011565 5.576196 7.473574 4.524630 1.100685 9.196740 7.786524 9.793276 9.162813 2.463297 3.977086 3.170280 4.806924 4.702573 3.103392 2.574227 5.594657 4.531792 4.287867 1.806513 0.000000 8.086845 9.371349 7.344918 2.508611 5.815734 5.305465 7.524165 7.572903 6.449828 4.176208 4.973088 5.076918 7.784718 8.413980 6.983043 6.372428 3.446031 2.157511 2.683669 4.695706 7.129758 7.813376 3.935852 1.093649 3.452132 2.198208 7.802054 8.519822 4.906329 7.619213 8.879525 8.929291 9.274883 8.082099 6.043131 7.502495 7.163087 7.444201 0.000000 10.950930 13.105915 7.436160 6.179156 4.854625 2.598654 10.525033 10.112826 8.648331 6.267726 5.976280 7.645528 10.647745 11.704029 8.449303 7.227021 3.455664 3.931166 5.418848 4.672937 10.318977 11.396986 2.164187 3.455685 1.093726 2.189520 10.428051 10.779817 8.048732 10.082412 11.714195 12.337600 12.392536 9.391393 9.268851 10.998787 10.966726 10.873046 4.373982 0.000000 10.138480 11.866559 8.328071 4.929910 6.127417 4.560150 9.833048 9.716857 8.422233 5.983037 6.282079 7.160318 10.009225 10.828303 8.639067 7.699789 3.937850 3.436979 4.680132 5.410898 9.402863 10.290230 3.438560 2.179780 2.164441 1.094964 9.971893 10.569595 7.217469 9.678845 11.101537 11.370431 11.645441 9.700772 8.305586 9.878326 9.682382 9.856167 2.535591 2.520882 0.000000 8.032568 9.692089 0.992367 6.832066 3.620719 6.122672 6.117483 4.894487 3.873051 4.418047 3.270484 4.650255 6.288113 7.379170 2.468461 1.971529 5.371532 6.156592 5.792890 3.905747 7.265619 8.029814 6.290531 7.553612 7.673003 8.210983 5.348321 4.633176 5.728737 5.390226 6.888770 8.149999 7.397757 2.259164 6.954890 8.199676 8.388202 7.539099 8.235540 8.422745 9.305168 0.000000 9.810706 12.085181 4.198345 6.087045 1.560020 1.042452 8.885350 8.105305 6.583522 4.766625 3.719026 6.097453 8.997154 10.213406 5.881044 4.476789 2.432490 3.852693 4.863115 2.276339 9.158945 10.277958 1.941536 4.636633 3.247181 4.390553 8.494570 8.479195 6.919693 8.202617 9.958203 10.945076 10.674615 6.592991 8.298627 10.041011 10.149416 9.702290 5.708023 3.607409 5.360648 5.126768 0.000000 0.2474200 0.0787483 0.0766653 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= 286 286 286 286 288 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 19701 NPrTT= 99385 LenC2= 15780 LenP2D= 48187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.37D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 291 291 291 291 291 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2008.01928235464 -2007.99609218269 0.023190171953 -2008.28822001225 -0.292127829563 -2008.28429865704 0.003921355219 -2008.39490966842 -0.110611011381 -2008.40608824712 -0.011178578703 -2008.40749640088 -0.001408153755 -2008.40769849062 -0.000202089744 -2008.40775025887 -0.000051768253 -2008.40775344561 -0.000003186739 -2008.40760828990 0.000145155706 -2008.40762102679 -0.000012736888 -2008.40761739515 0.000003631646 -2008.40762148993 -0.000004094786 -2008.40762162921 -0.000000139280 -2008.40762163095 -0.000000001741 -2008.40762163125 -0.000000000298 -2008.40762163131 -0.000000000056 -2008.40762163128 0.000000000025 -2008.40762163 19 2.002792913015e+03 -9.741974529335e+03 3.223046838824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310656 IEndB= 310656 NGot= 402653184 MDV= 402455579 LenX= 402455579 LenY= 402359038 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. 8.23724511e-01 -8.55662860e-01 5.13867281e-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 17 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010961544 -0.001978265 -0.042397707 0.043072667 0.005066699 0.006655802 -0.026609165 -0.006759396 -0.004781973 0.031779147 0.059915120 0.015334093 -0.043538439 -0.072588949 -0.019148527 -0.033273134 0.016066236 -0.001152806 -0.004219673 0.007514097 0.006062543 -0.006513928 -0.000669643 0.005934097 0.002760012 -0.004224186 -0.007472387 0.011370334 0.001724182 0.001919825 -0.026042530 -0.006807500 -0.004790632 -0.003653340 0.011172304 0.005201535 0.000259257 0.010025386 -0.007268387 0.002596439 0.008967956 0.015605700 0.008303126 0.006572362 0.003064086 0.013295135 -0.007261584 0.001661494 0.017356137 -0.015135958 -0.000507025 0.002557828 0.011142674 0.002465362 -0.022567178 -0.034355130 -0.009146169 0.030266522 0.060499073 0.014760244 0.008664471 0.006149157 0.019448452 -0.022633153 -0.004781926 0.004245062 -0.013271489 -0.008656586 -0.003229776 0.006601536 0.011957569 0.003100663 -0.015617611 0.011478308 0.000201919 -0.005405104 0.002001207 -0.000310816 0.008465657 0.003989736 0.006315972 0.004440342 -0.012686169 -0.002770786 0.000941264 0.004599777 -0.000852288 -0.005613954 -0.000699252 0.003155301 0.005136283 -0.010806848 -0.006965418 0.000017827 0.003479172 -0.005168515 0.008012220 -0.010546609 -0.003552631 0.004312495 -0.005858998 -0.001363356 -0.002318230 0.002184822 0.004115070 0.004685077 -0.000504451 0.004730477 -0.003791803 0.003113485 -0.001338002 -0.005434000 -0.004007638 0.001147393 0.007286341 0.001495534 0.001174205 -0.004186140 -0.004618652 -0.001404836 -0.003635959 0.004365742 0.000366966 0.011109237 -0.013820355 -0.001220771 0.025997018 -0.026712499 -0.001823454 0.072588949 0.015871525 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2008.45231215435 -2008.45232006265 -0.000007908295 -2008.45231672701 0.000003335635 -2008.45232032732 -0.000003600308 -2008.45232046146 -0.000000134147 -2008.45232046699 -0.000000005523 -2008.45232046733 -0.000000000345 -2008.45232046732 0.000000000015 -2008.45232046742 -0.000000000100 -2008.45232047 9 2.000712145942e+03 -9.688321642383e+03 3.197558795758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310656 IEndB= 310656 NGot= 402653184 MDV= 402455579 LenX= 402455579 LenY= 402359038 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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2.737802 2.876842 2.830036 2.646491 2.813251 2.644959 3.024053 2.950467 2.830972 2.808677 2.751700 2.762614 3.034383 2.851853 3.086329 2.967043 3.144962 3.027795 2.820320 3.280636 2.881719 2.828548 2.988844 2.924547 3.075381 3.692886 5.166378 5.150226 5.188521 5.142672 16.521115 16.527791 16.525095 16.529854 16.560236 16.561759 34.756764 34.772166 57.414178 57.408802 57.407248 57.409454 57.412430 57.407834 57.409350 57.385769 57.406606 57.404983 57.387363 57.394860 57.401681 57.394635 57.401304 57.392804 57.399203 57.383512 57.386288 80.071870 105.845498 105.844622 105.846839 105.839761 561.701335 561.733721 2.000712145942D+03 PT11927.300S 2017-07-17T06:03:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.009281 -0.009560 -0.363792 -0.164340 -0.229753 -0.393524 -0.070381 -0.549448 0.583768 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-0.05087 0.00272 -0.00012 0.00024 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 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 0.74383 1.22404 0.97395 1.01237 1.08098 0.92815 1.80290 1.80248 1.78204 0.22781 0.22781 0.22937 0.91976 0.91443 0.65509 0.98150 0.98814 0.57160 0.74383 1.22404 0.97395 1.01239 1.08063 0.92927 1.78830 1.80172 1.79739 0.22888 0.22791 0.22821 0.73481 0.90450 0.84985 0.69113 0.96609 0.88480 1.13235 0.85934 0.95663 0.89775 1.18071 0.98376 1.27983 0.38293 0.20343 0.49470 1.13254 0.85914 0.97616 0.87022 1.25960 1.13574 0.96562 0.36553 0.27987 0.34806 1.13250 0.85920 0.96502 0.89938 1.20952 1.14932 1.01626 0.35642 0.31487 0.38727 1.13231 0.85941 0.94913 0.89766 1.19664 1.03169 1.22495 0.39473 0.21764 0.48409 1.15924 0.83115 0.81373 0.71948 1.04245 1.07948 0.92675 0.21388 0.27247 0.06966 1.17430 0.81412 0.72822 0.70206 0.86563 0.85278 0.92954 0.09931 0.16149 0.22534 1.17442 0.81388 0.76036 0.38660 0.90679 0.92273 0.74699 -0.16006 -0.34132 0.18380 1.17436 0.81365 0.74976 0.50908 0.93098 0.89795 0.77226 -0.11982 -0.22480 0.20308 1.17427 0.81374 0.74313 0.51193 0.90246 0.90153 0.82520 -0.11772 -0.14439 0.21942 1.17432 0.81379 0.74769 0.61574 0.92295 0.95097 0.75652 0.16470 0.21755 0.21140 1.17434 0.81424 0.73580 0.61597 0.96132 0.88894 0.78170 0.21438 0.07671 0.06435 1.17434 0.81424 0.73597 0.61554 0.83072 0.91563 0.88768 0.12106 0.14309 0.09251 1.17430 0.81398 0.73957 0.60634 0.90295 0.92991 0.81005 0.18776 0.27883 0.27457 1.17445 0.81378 0.77302 0.35338 0.91875 0.82054 0.78495 0.04496 -0.06266 0.17588 1.17422 0.81378 0.73923 0.50359 0.90346 0.90565 0.83479 -0.06329 -0.07543 0.25181 1.17433 0.81370 0.75149 0.48612 0.90564 0.92270 0.78518 -0.15993 -0.22421 0.20204 1.17455 0.81358 0.78284 0.40586 0.91949 0.87566 0.69286 0.25631 0.18176 0.18658 1.17453 0.81364 0.78159 0.36807 0.91076 0.87236 0.71201 0.04229 0.11511 0.17319 1.17451 0.81404 0.73855 0.77470 0.97838 0.91620 0.67880 0.28213 0.13316 0.09275 1.17452 0.81404 0.74016 0.76253 0.76847 0.93549 0.86572 0.13051 0.21713 0.16134 1.17446 0.81382 0.77504 0.34112 0.90035 0.85574 0.76829 0.04288 0.01098 0.17699 1.17436 0.81398 0.75216 0.57575 0.92638 0.93896 0.75151 0.09883 0.17484 0.21477 1.17437 0.81405 0.75439 0.55602 0.95190 0.89897 0.76744 0.16575 0.03753 0.23067 1.17443 0.81410 0.75814 0.53257 0.92378 0.93562 0.73952 -0.01322 0.09883 0.22782 0.51122 0.24529 0.51308 0.26176 0.50624 0.18178 0.51332 0.24280 0.51143 0.25315 0.51356 0.24971 0.51235 0.25216 0.51226 0.25278 0.51010 0.19801 0.51216 0.22447 0.50975 0.21612 0.51191 0.22338 0.50995 0.19793 0.50972 0.22593 0.51457 0.24363 0.48295 0.15300 0.43582 0.17610 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 Cl Cl O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.066257 -0.067700 -0.371420 -0.192478 -0.289758 -0.388251 -0.128293 -0.552797 0.605816 0.293504 0.170425 -0.575624 -0.327761 -0.330785 -0.718257 0.202947 0.012180 0.342939 -0.289500 0.036450 -0.583226 -0.569914 0.140327 -0.421533 -0.351068 -0.191574 0.243482 0.225162 0.311978 0.243886 0.235425 0.236730 0.235495 0.234962 0.291883 0.263365 0.274132 0.264707 0.292121 0.264348 0.241806 0.364050 0.388075 0.00000 7.96042929e-01 -1.27456582e+00 3.14756015e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0233 -3.2396 0.8000 3.9024 -179.8986 -154.0187 -182.5362 -31.9876 -5.7461 1.1302 -7.7475 18.1325 -10.3851 -31.9876 -5.7461 1.1302 -346.3809 -136.2466 55.3239 -92.1571 1.5868 -22.6698 -156.9951 -56.9013 2.9462 -8.0935 -14850.1932 -2526.9762 -2561.1506 -1234.6247 -524.5025 -685.6243 -6.4840 59.0401 -31.2046 -2766.9340 -3126.0653 -949.2267 -94.5787 -60.2537 -268.4801 0 -2008.4523205 7.551E-9 2.791E-5 -5.7600428,13.481076,-7.7210332,-23.7820187,-4.2721087,0.8402509 C01 [X(C19H17Cl2N1O4)] 0.7960429 -1.2745658 0.314756 @ 0.000003712 0.000002113 0.000007689 -0.000005086 -0.000005239 0.000000171 0.000018406 0.000024438 0.000007869 -0.000015389 -0.000022758 -0.000031360 0.000020659 0.000045777 0.000024270 -0.000063067 0.000100325 -0.000003366 0.000000801 -0.000042057 -0.000017168 0.000014439 0.000007095 0.000010412 -0.000007538 -0.000017039 -0.000017395 -0.000003967 -0.000015014 -0.000032811 0.000046668 0.000018294 0.000042435 -0.000008335 0.000018145 -0.000000090 -0.000019147 0.000029881 0.000007107 0.000009089 -0.000007535 0.000020881 0.000048989 0.000024677 0.000003751 -0.000068596 -0.000043347 -0.000013923 0.000026219 0.000028402 0.000029289 -0.000018816 -0.000027052 -0.000033071 0.000051333 0.000041618 0.000105200 -0.000070657 -0.000035400 -0.000111469 -0.000012470 0.000013613 -0.000020370 0.000012886 0.000009631 0.000018582 -0.000043280 -0.000033882 -0.000013152 0.000032961 0.000005219 -0.000005417 -0.000010945 0.000014604 -0.000002462 -0.000011495 -0.000012506 -0.000003381 -0.000009081 0.000009892 0.000000544 0.000000348 -0.000016553 0.000001226 0.000001165 0.000001618 0.000002278 -0.000001963 -0.000012903 0.000009214 0.000012651 0.000000091 -0.000002747 -0.000015317 -0.000002138 0.000005327 0.000011492 -0.000013932 0.000011408 -0.000001943 -0.000005496 -0.000001343 0.000002418 -0.000007490 -0.000002900 0.000008591 -0.000004969 0.000002086 0.000000095 0.000006496 0.000002769 -0.000001363 0.000001235 -0.000002108 -0.000007851 0.000005748 -0.000001468 0.000000462 0.000014984 -0.000002150 -0.000001543 0.000006340 -0.000001639 0.000010833 -0.000016460 -0.000005359 0.000063631 -0.000088466 0.000012642 377.11359999999974 AuxInfo=1/0/N:26,24,25,21,22,13,14,12,15,8,9,18,10,23,16,17,11,19,20,1,2,7,6,3,4,5/E:(4,5)(6,7)(20,21)/CRV:1.3,2.3,3.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1,26.1/rA:43ClClOO1O1ONCC3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;;s10;s9s10;s7;s7;s9;s3s11s15;;s17;s4s10s18;s5s11s17;s1s13;s2s14;s6s17;s18;s23;s24s25;s8;s8;s12;s13;s13;s14;s14;s15;s21;s21;s22;s22;s24;s25;s26;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000130690 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H17Cl2NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 377.11359999999974 0 1 AuxInfo=1/0/N:26,24,25,21,22,13,14,12,15,8,9,18,10,23,16,17,11,19,20,1,2,7,6,3,4,5/E:(4,5)(6,7)(20,21)/CRV:1.3,2.3,3.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1,26.1/rA:43ClClOO1O1ONCC3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;;s10;s9s10;s7;s7;s9;s3s11s15;;s17;s4s10s18;s5s11s17;s1s13;s2s14;s6s17;s18;s23;s24s25;s8;s8;s12;s13;s13;s14;s14;s15;s21;s21;s22;s22;s24;s25;s26;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-353.inp" -scrdir="/scratch/" chk=000130690-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 000130690 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 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000134 0.000045 0.110028 0.026210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.376938e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2481.5983890939 310 716 310 102 102 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 43 43 43 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 0 377.11359999999974 AuxInfo=1/0/N:26,24,25,21,22,13,14,12,15,8,9,18,10,23,16,17,11,19,20,1,2,7,6,3,4,5/E:(4,5)(6,7)(20,21)/CRV:1.3,2.3,3.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1,26.1/rA:43ClClOO1O1ONCC3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;;s10;s9s10;s7;s7;s9;s3s11s15;;s17;s4s10s18;s5s11s17;s1s13;s2s14;s6s17;s18;s23;s24s25;s8;s8;s12;s13;s13;s14;s14;s15;s21;s21;s22;s22;s24;s25;s26;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.075509 0.000000 7.898082 9.685499 0.000000 6.206937 7.068885 6.112033 0.000000 8.776701 10.904053 2.664293 5.525695 0.000000 10.204728 12.490353 5.173055 6.115308 2.508843 0.000000 4.144980 4.146853 6.121151 5.035902 7.564855 9.440451 0.000000 5.223148 4.901151 4.982488 5.154941 6.689767 8.760171 1.473648 0.000000 5.415866 6.033341 3.729804 4.207987 5.188052 7.234591 2.508377 1.527222 0.000000 6.093620 7.386206 3.722964 2.414251 3.715321 5.188789 4.342032 3.855315 2.452873 0.000000 6.851347 8.501857 2.436166 3.714692 2.431875 4.357417 5.192179 4.407304 2.880729 1.435268 0.000000 5.347786 6.089459 4.215411 2.795494 4.908774 6.577847 2.966401 2.557920 1.412579 1.408382 2.480536 0.000000 2.802909 5.209303 6.298780 5.426110 7.706227 9.551002 1.478561 2.503785 3.143871 4.723173 5.467420 3.546848 0.000000 4.872329 2.810766 7.437653 5.915413 8.907989 10.739539 1.477596 2.499008 3.784120 5.570975 6.508606 4.168935 2.514720 0.000000 6.213663 7.312479 2.434101 5.042911 4.367730 6.675358 3.731763 2.549539 1.408886 2.808342 2.474888 2.426013 4.120902 5.008950 0.000000 6.883717 8.441451 1.390088 4.860870 2.951212 5.305414 4.914957 3.864304 2.466902 2.446704 1.431099 2.825412 5.185704 6.242425 1.419460 0.000000 8.194998 10.121976 4.391114 3.691564 2.389673 2.454731 7.221107 6.696026 5.209132 2.904005 2.543073 4.311415 7.417239 8.461101 5.016071 3.876974 0.000000 7.591922 9.228751 5.234825 2.413153 3.701000 3.737130 6.662236 6.372961 5.013327 2.561567 2.949309 3.828918 6.911151 7.788314 5.214112 4.379485 1.429414 0.000000 6.489854 7.774954 4.999233 1.273206 4.252559 4.979650 5.229068 5.038401 3.800472 1.503938 2.564812 2.484131 5.569070 6.312543 4.310723 3.846681 2.525785 1.487699 0.000000 7.891531 9.838910 2.921071 4.228712 1.297604 2.878539 6.627462 5.886513 4.360073 2.521506 1.479902 3.823310 6.822696 7.940738 3.849933 2.558862 1.473406 2.540380 2.955673 0.000000 1.892778 5.428872 7.100427 4.923680 8.045090 9.566757 2.468252 3.692976 4.008700 4.864814 5.832602 3.868060 1.535877 3.219334 5.090829 5.903910 7.343925 6.624390 5.314908 7.034959 0.000000 5.710787 1.894135 7.950522 5.397471 9.092675 10.696347 2.463100 3.275734 4.248864 5.545864 6.672119 4.228656 3.647485 1.536559 5.591470 6.663024 8.328701 7.482392 6.006401 8.017119 3.899889 0.000000 9.400521 11.511666 5.299668 4.881680 2.804357 1.370036 8.654589 8.118072 6.619012 4.343202 3.854455 5.750677 8.802930 9.897668 6.315638 5.067132 1.439278 2.469894 3.836454 2.510099 8.674909 9.737058 0.000000 8.299607 9.868951 6.619344 2.852401 4.855931 4.211850 7.669577 7.540129 6.269131 3.853118 4.358778 4.984976 7.900910 8.688835 6.586759 5.788801 2.466260 1.409475 2.502094 3.826851 7.397116 8.219057 2.842359 0.000000 9.975452 12.022258 6.680639 5.102435 4.226345 2.397991 9.447749 9.061610 7.614114 5.208735 5.019783 6.574191 9.595900 10.615181 7.492522 6.331001 2.476756 2.837685 4.325307 3.815033 9.272169 10.306154 1.422397 2.453910 0.000000 9.474836 11.271294 7.233263 4.269063 5.057626 3.684252 9.010771 8.804624 7.459548 5.007673 5.213176 6.250777 9.193255 10.072115 7.600389 6.623361 2.842885 2.446270 3.804710 4.315964 8.701579 9.624238 2.449144 1.417569 1.405057 0.000000 6.156462 4.386718 5.442912 5.395812 7.104757 9.129922 2.094318 1.108280 2.148593 4.253688 4.846684 2.983284 3.418856 2.534359 3.100804 4.350275 7.056294 6.689653 5.351489 6.293307 4.494371 2.948904 8.468079 7.811186 9.377147 9.084294 0.000000 5.471476 5.522374 4.934954 6.153888 6.987955 9.223079 2.157994 1.116914 2.168352 4.614032 4.892498 3.451262 2.775297 3.024248 2.636390 4.050886 7.329012 7.171288 5.918811 6.353521 4.208892 4.092962 8.715650 8.407164 9.758020 9.616583 1.777794 0.000000 5.062425 5.324409 5.308573 2.420359 5.847981 7.289845 2.694519 2.776795 2.181489 2.158044 3.458534 1.093339 3.379906 3.671528 3.424612 3.918525 4.904778 4.123765 2.644289 4.679138 3.403959 3.470977 6.321345 5.052941 6.957144 6.417681 3.075623 3.823895 0.000000 2.988066 6.165617 5.409268 5.376045 6.882625 8.811341 2.114320 2.527107 2.744321 4.276549 4.785522 3.289613 1.104222 3.415744 3.423618 4.395962 6.821655 6.498465 5.275683 6.103279 2.158924 4.508620 8.171605 7.589261 9.061544 8.801208 3.606457 2.612971 3.448513 0.000000 2.910790 5.342069 7.027190 6.525609 8.627885 10.550788 2.161593 3.133106 4.029705 5.795928 6.451897 4.607804 1.112322 2.703273 4.871126 6.023174 8.475813 8.010856 6.679385 7.815975 2.178031 4.074257 9.851524 9.003693 10.671213 10.287955 3.968186 3.081456 4.453674 1.784414 0.000000 4.388192 3.001613 8.217699 6.473629 9.662314 11.448580 2.120546 3.384162 4.616080 6.305129 7.273032 4.936810 2.531943 1.104643 5.816532 7.033712 9.154167 8.429951 6.958380 8.682398 2.973767 2.166317 10.579398 9.265001 11.249759 10.655089 3.593595 3.761100 4.372515 3.589056 2.398981 0.000000 5.708547 2.918775 7.585217 6.770167 9.297754 11.269877 2.159128 2.639301 4.115450 6.172734 6.958914 4.769828 3.200155 1.111526 5.166582 6.499531 9.073874 8.511102 7.058586 8.423877 4.180352 2.177201 10.511884 9.487052 11.312152 10.848646 2.432027 2.853628 4.440162 3.957910 3.158281 1.777948 0.000000 6.591051 7.580625 2.661327 6.116999 5.038872 7.463137 4.040670 2.749052 2.172466 3.907855 3.463643 3.424333 4.381317 5.207645 1.099558 2.177278 5.997912 6.288339 5.410149 4.732814 5.575804 5.987021 7.236533 7.670752 8.470199 8.650440 3.263693 2.379142 4.338353 3.664837 4.915727 5.988691 5.157181 0.000000 2.441543 5.784650 6.647890 3.899203 7.280329 8.637880 2.791288 3.788202 3.710699 4.034664 5.097142 3.222099 2.198382 3.732036 4.798586 5.398878 6.376625 5.587698 4.310091 6.202281 1.098998 4.101607 7.685977 6.312853 8.221362 7.615680 4.557874 4.477841 2.719472 2.484764 3.103838 3.728047 4.738578 5.473322 0.000000 2.428051 4.754484 8.040500 5.292742 8.955366 10.403224 2.766758 4.181667 4.716097 5.583606 6.675578 4.510242 2.209056 2.994685 5.921098 6.795282 8.100722 7.249834 5.891768 7.886736 1.100622 3.472077 9.436133 7.905270 9.940652 9.251305 4.789503 4.762003 3.832200 3.099379 2.575069 2.504807 4.022142 6.394454 1.809334 0.000000 5.291248 2.441739 8.198476 4.826893 9.068399 10.479100 2.788353 3.813673 4.518837 5.394455 6.654879 4.183998 3.694910 2.199851 5.920990 6.851196 8.053903 7.073099 5.611624 7.913969 3.500612 1.099437 9.430443 7.672118 9.878293 9.088983 3.688778 4.727746 3.239470 4.577696 4.241908 2.497278 3.103887 6.462380 3.561666 2.940666 0.000000 6.398104 2.432409 7.431715 5.066424 8.527298 10.126908 2.751499 3.073366 3.871140 5.079285 6.156267 3.827984 4.136387 2.207237 5.157379 6.161738 7.803678 7.011565 5.576196 7.473575 4.524631 1.100686 9.196739 7.786523 9.793275 9.162813 2.463296 3.977086 3.170280 4.806923 4.702573 3.103392 2.574227 5.594656 4.531792 4.287867 1.806513 0.000000 8.086845 9.371350 7.344919 2.508611 5.815734 5.305466 7.524165 7.572903 6.449828 4.176208 4.973088 5.076919 7.784719 8.413980 6.983043 6.372428 3.446031 2.157512 2.683669 4.695706 7.129758 7.813376 3.935852 1.093649 3.452132 2.198208 7.802054 8.519822 4.906329 7.619213 8.879525 8.929292 9.274882 8.082099 6.043131 7.502495 7.163088 7.444201 0.000000 10.950930 13.105916 7.436161 6.179156 4.854625 2.598655 10.525033 10.112826 8.648331 6.267726 5.976280 7.645528 10.647745 11.704029 8.449303 7.227021 3.455663 3.931166 5.418848 4.672937 10.318977 11.396986 2.164188 3.455685 1.093726 2.189519 10.428051 10.779817 8.048732 10.082412 11.714194 12.337600 12.392535 9.391394 9.268851 10.998787 10.966727 10.873046 4.373982 0.000000 10.138480 11.866559 8.328072 4.929911 6.127417 4.560151 9.833049 9.716857 8.422233 5.983037 6.282079 7.160319 10.009226 10.828303 8.639066 7.699789 3.937849 3.436979 4.680132 5.410898 9.402863 10.290230 3.438560 2.179780 2.164441 1.094965 9.971893 10.569595 7.217468 9.678845 11.101537 11.370432 11.645441 9.700772 8.305587 9.878326 9.682382 9.856167 2.535591 2.520881 0.000000 8.032568 9.692089 0.992366 6.832065 3.620719 6.122671 6.117483 4.894487 3.873051 4.418046 3.270484 4.650255 6.288113 7.379170 2.468460 1.971529 5.371532 6.156591 5.792890 3.905747 7.265619 8.029814 6.290530 7.553612 7.673002 8.210982 5.348321 4.633176 5.728736 5.390226 6.888770 8.149999 7.397757 2.259165 6.954889 8.199676 8.388202 7.539098 8.235540 8.422745 9.305167 0.000000 9.810707 12.085181 4.198346 6.087045 1.560021 1.042451 8.885351 8.105306 6.583522 4.766625 3.719026 6.097453 8.997154 10.213406 5.881044 4.476789 2.432490 3.852693 4.863115 2.276339 9.158945 10.277959 1.941536 4.636633 3.247180 4.390552 8.494571 8.479195 6.919693 8.202618 9.958203 10.945077 10.674615 6.592992 8.298627 10.041011 10.149416 9.702290 5.708023 3.607409 5.360648 5.126768 0.000000 C19H17Cl2NO4 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 0 377.11359999999974 AuxInfo=1/0/N:26,24,25,21,22,13,14,12,15,8,9,18,10,23,16,17,11,19,20,1,2,7,6,3,4,5/E:(4,5)(6,7)(20,21)/CRV:1.3,2.3,3.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,25.1,26.1/rA:43ClClOO1O1ONCC3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;;s10;s9s10;s7;s7;s9;s3s11s15;;s17;s4s10s18;s5s11s17;s1s13;s2s14;s6s17;s18;s23;s24s25;s8;s8;s12;s13;s13;s14;s14;s15;s21;s21;s22;s22;s24;s25;s26;s3;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2474200 0.0787483 0.0766653 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= 19701 NPrTT= 99385 LenC2= 15780 LenP2D= 48187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.37D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 291 291 291 291 291 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2008.07815784222 -2007.97011862641 0.108039215811 -2008.31029773543 -0.340179109013 -2008.34098882507 -0.030691089647 -2008.43671399403 -0.095725168955 -2008.44776989960 -0.011055905571 -2008.45174203606 -0.003972136463 -2008.45204938413 -0.000307348071 -2008.45211425166 -0.000064867522 -2008.45211930601 -0.000005054356 -2008.45232259645 -0.000203290438 -2008.45233046778 -0.000007871329 -2008.45231870648 0.000011761298 -2008.45233228884 -0.000013582365 -2008.45233293190 -0.000000643052 -2008.45233293770 -0.000000005804 -2008.45233293805 -0.000000000350 -2008.45233293807 -0.000000000020 -2008.45233293805 0.000000000022 -2008.45233294 19 2.000712058494e+03 -9.688321492150e+03 3.197558711624e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311164 IEndB= 311164 NGot= 402653184 MDV= 402455071 LenX= 402455071 LenY= 402358530 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652440 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= 690000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 1.46D+03 2.37D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 4.48D+02 4.99D+00. 129 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 1.43D+00 1.50D-01. 129 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 1.29D-03 2.17D-03. 106 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 2.53D-07 3.50D-05. 21 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 3.69D-11 4.18D-07. 2 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 8.48D-15 7.27D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-15 Solved reduced A of dimension 645 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.651 28.099 279.788 -24.754 -9.572 160.555 770.864 5.097 648.070 -60.496 -27.543 252.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8007.500S 2017-07-17T06:37:24.000+02:00 -100.69231 -100.69025 -18.82363 -18.78662 -18.77597 -18.76882 -14.02805 -10.01236 -10.01121 -10.00638 -9.99266 -9.96445 -9.96413 -9.96176 -9.95539 -9.95525 -9.95319 -9.95283 -9.95089 -9.94566 -9.94193 -9.94065 -9.93466 -9.92922 -9.92827 -9.92550 -9.17093 -9.16888 -6.99656 -6.99454 -6.98317 -6.98294 -6.98111 -6.98086 -1.00813 -0.98769 -0.96237 -0.95380 -0.87799 -0.82141 -0.80348 -0.77879 -0.77238 -0.75416 -0.72200 -0.71103 -0.69898 -0.69401 -0.68202 -0.63614 -0.62641 -0.61384 -0.58797 -0.57886 -0.57314 -0.55188 -0.54835 -0.51903 -0.50943 -0.48368 -0.47542 -0.46889 -0.46717 -0.46287 -0.44867 -0.43800 -0.43308 -0.42321 -0.41988 -0.41651 -0.40740 -0.40220 -0.39179 -0.38960 -0.38429 -0.38226 -0.37234 -0.37096 -0.36614 -0.36265 -0.35632 -0.35143 -0.35017 -0.34789 -0.34205 -0.33776 -0.33622 -0.32721 -0.31550 -0.31098 -0.30309 -0.26373 -0.26107 -0.25802 -0.25765 -0.25571 -0.25437 -0.23314 -0.22979 -0.21917 -0.21600 -0.19903 -0.14760 -0.09808 -0.07173 -0.05019 -0.03756 -0.02783 -0.01002 0.00027 0.00613 0.05619 0.05959 0.06341 0.07004 0.07614 0.08435 0.09091 0.10100 0.10200 0.10655 0.11006 0.11738 0.12497 0.12514 0.13224 0.13519 0.14086 0.14511 0.15090 0.15546 0.16176 0.16789 0.17946 0.18221 0.18520 0.18821 0.19233 0.19685 0.20148 0.20574 0.20985 0.21662 0.22788 0.23338 0.23740 0.23871 0.24348 0.25302 0.26191 0.26474 0.27299 0.27643 0.28114 0.28427 0.29039 0.29365 0.29985 0.30473 0.31261 0.31911 0.32188 0.32599 0.33126 0.33838 0.34287 0.34591 0.35055 0.35452 0.35951 0.36261 0.36661 0.36810 0.37221 0.37580 0.38461 0.38764 0.39202 0.39725 0.40039 0.40614 0.40640 0.41684 0.43117 0.43432 0.43663 0.44957 0.45873 0.46301 0.47132 0.48580 0.49485 0.50394 0.50576 0.51550 0.52381 0.53444 0.53754 0.54773 0.56669 0.57506 0.58018 0.58707 0.60329 0.61364 0.62399 0.63631 0.64023 0.66108 0.67065 0.67499 0.68600 0.69666 0.70583 0.70761 0.70931 0.71928 0.73290 0.74316 0.75411 0.76133 0.77714 0.78452 0.80357 0.81381 0.82522 0.82632 0.83166 0.85476 0.86038 0.87123 0.88305 0.88875 0.89687 0.91468 0.92767 0.92969 0.93408 0.95738 0.97773 0.98075 0.98823 1.00051 1.00907 1.01695 1.02864 1.03596 1.05897 1.06745 1.07110 1.08771 1.09112 1.10574 1.11583 1.11856 1.13478 1.14287 1.15903 1.17279 1.18203 1.19800 1.20683 1.22881 1.23965 1.26411 1.31059 1.33818 1.36218 1.38688 1.43596 1.46893 1.47751 1.64189 1.70417 1.72471 1.76163 5.90059 5.90125 5.90323 5.90502 5.91971 5.92266 8.64941 8.67458 22.22750 22.42631 22.45607 22.48441 22.49400 22.53364 22.54885 22.57165 22.59041 22.59735 22.60725 22.62400 22.63726 22.69228 22.70174 22.71814 22.72667 22.77210 22.78609 31.49453 41.49150 41.52271 41.54001 41.55588 217.52166 217.55130 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 Cl Cl O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.066256 -0.067688 -0.371432 -0.192497 -0.289717 -0.388221 -0.128299 -0.552926 0.605903 0.293313 0.170148 -0.575592 -0.327769 -0.330669 -0.718177 0.203058 0.012368 0.342932 -0.289366 0.036346 -0.583228 -0.569895 0.140185 -0.421511 -0.351060 -0.191499 0.243514 0.225194 0.311914 0.243897 0.235411 0.236711 0.235464 0.234956 0.291868 0.263368 0.274115 0.264694 0.292152 0.264367 0.241792 0.364051 0.388081 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 O N C C C C C C C C C C C C C C C C C C C -0.066256 -0.067688 -0.007381 -0.192497 -0.289717 -0.000140 -0.128299 -0.084218 0.605903 0.293313 0.170148 -0.263679 0.151540 0.141506 -0.483221 0.203058 0.012368 0.342932 -0.289366 0.036346 -0.027992 -0.031086 0.140185 -0.129359 -0.086693 0.050293 0.00000 6.78210832e-01 1.21946140e+00 -6.40979055e-01 3.92651052e+02 2.80988103e+01 2.79787843e+02 -2.47542966e+01 -9.57189426e+00 1.60555244e+02 -3.5291 -0.0027 -0.0023 -0.0016 4.3994 6.7879 11.2552 16.4161 19.3585 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 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|A|A|A|A|A|A|A|A|A|A|A|A 11.1858 16.1843 19.2159 32.5124 41.0012 53.0953 77.6333 91.6292 96.8474 116.2047 120.1285 158.4354 176.4916 191.7821 195.2551 212.2715 225.0603 239.4032 248.6845 294.6401 301.2334 308.5061 335.2267 362.8000 368.3166 413.7455 428.3437 429.2811 433.3452 444.8275 449.6064 474.0589 486.0699 502.3002 537.6576 552.7583 570.0104 580.7562 619.3258 655.9129 663.7867 674.0660 694.0772 722.8295 734.8200 759.9705 771.9745 777.9148 797.5676 806.7149 832.3008 856.3612 871.8414 887.2968 931.3072 948.0838 955.2221 971.9701 975.7204 994.9536 999.1133 1004.6536 1011.9355 1043.2766 1059.6166 1063.0437 1070.8056 1095.4066 1113.6146 1118.6503 1165.2303 1174.0841 1181.0370 1182.2914 1222.6116 1235.4838 1246.6731 1251.1063 1257.9052 1273.7402 1282.6822 1291.2955 1295.0906 1309.3019 1324.9929 1344.9467 1362.1036 1364.0417 1371.9197 1405.8832 1408.5537 1423.2414 1441.6874 1448.2931 1451.9102 1453.2948 1463.8206 1474.2061 1479.7110 1482.0506 1536.3325 1549.8046 1575.2354 1589.2832 1609.2151 1628.9605 2680.8826 2881.0190 2940.0379 2949.0125 3003.8573 3052.1939 3055.8065 3059.7018 3062.2706 3098.5705 3145.7873 3146.5570 3147.5099 3168.2156 3169.3898 3179.9933 3532.6329 9.7914 11.8565 9.0712 10.2310 8.4223 6.8107 2.5273 2.6547 4.8001 4.4356 9.4292 5.9157 5.5744 4.6148 4.6620 4.6222 6.6015 5.0606 3.5174 3.4916 6.4588 5.7398 4.5833 5.9865 5.7011 5.3301 2.1169 6.7955 2.3227 2.7429 6.1619 6.8112 4.5927 4.4751 8.0012 5.0579 5.1135 4.8936 6.1735 3.7733 6.5380 5.9585 5.5676 3.0101 5.4950 5.8836 1.1313 1.1450 8.2188 1.7339 3.6161 2.1963 2.6325 5.6359 1.4183 3.9031 2.2167 1.0653 2.6217 1.9327 1.4250 1.4403 1.9362 2.9453 3.4353 3.4339 2.1235 1.8453 2.3625 1.6417 1.5567 1.2958 1.4879 1.4219 1.7213 1.4609 1.4179 1.4543 1.3133 1.3049 2.4682 1.4658 3.5534 1.3595 5.2214 3.0432 1.3479 1.6710 1.4955 5.4489 4.9138 4.2348 2.9558 3.5068 1.0946 1.1003 1.1458 1.1490 1.5158 1.6202 4.1863 6.6010 4.1968 6.2209 6.2813 6.3526 1.0711 1.0705 1.0682 1.0680 1.0874 1.0915 1.0755 1.0602 1.0746 1.0910 1.1118 1.0878 1.1119 1.0911 1.0924 1.0984 1.0658 0.0007 0.0018 0.0020 0.0064 0.0083 0.0113 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