Gaussian 09 GINC-KIMIK2109 CBGUSER 000150114 EM64L-G09RevD.01 3-Sep-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 303.6770999999998 0 1 AuxInfo=1/0/N:13,23,20,21,16,17,18,12,22,11,14,15,5,10,19,7,9,4,8,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:40ClOC3C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s8;s4;s10s11;s5;s8;s1s6;s7;s9;s10;s2s14;s16;s17s20;s18s19;s2;s11;s12;s13;s13;s13;s14;s15;s15;s16;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22256.inp" -scrdir="/scratch/" chk=000150114.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000150114 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 35 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 34.9688527 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 23 23 23 15 19 23 4 5 8 6 11 7 13 9 15 9 16 10 14 17 12 18 12 24 25 26 27 28 19 29 30 31 20 32 21 33 22 34 22 21 35 36 37 38 39 40 1.7726 1.3617 1.4264 1.4164 1.4185 1.4409 1.406 1.3975 1.4081 1.5021 1.4013 1.5069 1.4065 1.4057 1.4194 1.4179 1.4055 1.3965 1.4055 1.3907 1.0838 1.0886 1.0959 1.096 1.0834 1.3976 1.0691 1.0926 1.0927 1.395 1.0792 1.3947 1.0842 1.3912 1.0888 1.386 1.391 1.0864 1.0861 1.0843 1.0954 1.0954 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 4 4 5 3 3 6 3 3 7 4 4 9 5 5 9 3 3 10 6 6 7 8 8 12 4 4 12 10 10 11 5 5 5 26 26 27 8 8 19 1 1 1 6 6 30 7 7 20 9 9 21 10 10 22 2 2 14 16 16 21 17 17 20 18 18 19 2 2 2 38 38 39 2 3 3 3 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 5 8 8 6 11 11 7 13 13 9 15 15 9 16 16 10 14 14 7 17 17 12 18 18 12 24 24 11 25 25 26 27 28 27 28 28 19 29 29 6 30 31 30 31 31 20 32 32 21 33 33 22 34 34 14 22 22 21 35 35 20 36 36 19 37 37 38 39 40 39 40 40 117.053 116.6413 119.1836 124.1751 120.6546 119.9437 119.4018 122.932 123.4329 113.6351 121.706 119.6386 118.6555 119.1563 121.6684 119.1754 119.2181 124.2029 116.579 118.9099 121.6421 119.448 119.9115 120.6433 119.4452 120.9311 124.3175 114.728 120.812 120.6473 118.5397 109.0555 109.0503 121.5705 115.4477 100.9027 100.9035 122.2098 127.7992 109.991 110.2312 108.9521 108.5473 113.9453 113.5108 101.1985 120.8154 127.2297 111.9549 120.7103 123.8463 115.4249 121.0269 120.4725 118.5007 120.1303 119.8814 119.9883 119.9385 120.1564 119.9051 119.9124 120.0719 120.0147 119.5528 116.2596 124.1876 111.5897 111.5861 107.1571 112.2878 106.926 106.9309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 19 19 19 5 5 8 8 4 4 8 8 4 4 5 5 3 3 11 11 3 3 6 6 3 3 13 13 3 3 3 7 7 7 4 4 15 15 4 4 4 9 9 9 5 5 16 16 5 5 9 9 3 3 14 14 3 3 10 10 6 6 7 7 8 8 18 18 8 8 12 12 4 4 24 24 8 8 29 29 7 7 32 32 9 9 33 33 10 10 34 34 2 2 14 14 16 16 35 35 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 23 23 23 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 7 7 7 7 13 13 13 13 13 13 9 9 9 9 15 15 15 15 15 15 9 9 9 9 16 16 16 16 10 10 10 10 14 14 14 14 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 21 21 21 21 14 22 38 39 40 6 11 6 11 7 13 7 13 10 14 10 14 9 15 9 15 12 24 12 24 9 16 9 16 26 27 28 26 27 28 7 17 7 17 1 30 31 1 30 31 6 17 6 17 20 32 20 32 12 18 12 18 19 29 19 29 21 33 21 33 11 25 11 25 22 34 22 34 10 25 10 25 2 22 2 22 21 35 21 35 20 36 20 36 19 37 19 37 18 37 18 37 17 36 17 36 -179.985 -0.0003 63.2634 -63.2637 179.9979 0.0023 179.9968 179.9949 -0.0107 0.0033 179.9716 -179.9889 -0.0205 0.0037 -179.9889 179.9957 0.0031 -0.0125 179.965 179.993 -0.0295 0.0122 178.1594 -179.9933 -1.8461 0.001 179.995 -179.9701 0.0239 -63.4063 63.4788 -179.9654 116.5647 -116.5502 0.0056 0.0168 -179.9948 -179.9609 0.0275 90.0263 -32.8205 -147.9667 -89.9956 147.1576 32.0115 -0.0109 -179.9996 179.995 0.0062 -179.9895 -0.0134 0.0045 179.9805 0.0019 179.9919 179.995 -0.015 -179.9967 -0.014 0.0106 179.9933 179.9966 1.6326 -0.015 -178.379 -0.0006 -179.63 -179.9907 0.3799 0.0122 -179.9923 -179.9977 -0.0023 -0.0065 179.6305 -178.3218 1.3153 179.9817 -0.003 -0.0038 -179.9885 -0.0066 179.899 -179.986 -0.0804 0.013 -179.6352 178.5085 -1.1397 -0.0041 -179.9961 -179.9997 0.0084 -179.9852 0.0061 -0.0005 179.9908 -0.0021 179.6463 -179.908 -0.2596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 227 240 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 40 40 40 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= 15576 NPrTT= 79139 LenC2= 13428 LenP2D= 42759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.27D-05 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00469 0.00651 0.01172 0.01291 0.01324 0.01518 0.01647 0.01665 0.01847 0.01915 0.01949 0.02004 0.02033 0.02038 0.02069 0.02077 0.02087 0.02098 0.02109 0.02130 0.02163 0.02168 0.02173 0.02174 0.02178 0.02197 0.02202 0.02206 0.02238 0.02281 0.04174 0.06229 0.06897 0.07056 0.07528 0.09994 0.10710 0.14468 0.15320 0.15846 0.15881 0.15956 0.15988 0.15990 0.15998 0.16002 0.16006 0.16030 0.16031 0.16102 0.16154 0.16219 0.16264 0.16884 0.19602 0.22000 0.22196 0.22442 0.22571 0.23008 0.23696 0.24235 0.24350 0.24439 0.24661 0.24860 0.24933 0.25150 0.27839 0.31011 0.31498 0.32059 0.32663 0.34036 0.34136 0.34197 0.34275 0.34345 0.34526 0.34772 0.34946 0.34988 0.35162 0.35250 0.35291 0.35560 0.35705 0.35822 0.36360 0.36720 0.37541 0.39310 0.39534 0.40482 0.40573 0.40878 0.41781 0.42216 0.43357 0.44161 0.44314 0.44964 0.45305 0.45594 0.45776 0.46004 0.46193 0.46655 0.47608 0.49136 0.52849 0.55477 0.58617 0.80800 RFO step: Lambda=-9.48490714D-07. 1 2 3 0.00179630 0.00000235 0.00000000 0.00000219 0.00000095 0.00000095 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.67879 2.65406 2.76887 2.76291 2.69320 2.80145 2.69344 2.74723 2.72726 2.87947 2.71445 2.81920 2.74547 2.72112 2.73090 2.68560 2.71884 2.73030 2.68731 2.60167 2.06546 2.07195 2.07804 2.09348 2.08557 2.66551 2.05948 2.07135 2.07195 2.63425 2.06570 2.63357 2.06603 2.65081 2.07185 2.68609 2.70123 2.07005 2.07015 2.06651 2.09257 2.09267 2.07837 2.05456 2.07058 2.05081 2.16158 2.10983 2.07274 2.09849 2.08839 2.14047 2.05031 2.09051 2.09390 2.09843 2.10726 2.11244 2.06320 2.08195 2.15415 2.04483 2.07889 2.13341 2.06956 2.08644 2.09358 2.10138 2.12506 2.07612 2.07939 2.11014 2.07027 2.10170 1.94631 1.97655 1.91570 1.88044 1.87149 1.86878 2.12457 2.12428 2.03292 1.96956 1.79830 1.79340 1.98783 1.98451 1.91190 2.12442 2.08576 2.07267 2.12106 2.09103 2.07069 2.12727 2.06938 2.08620 2.00431 2.17043 2.10839 2.09282 2.09748 2.09288 2.09486 2.09581 2.09250 2.06278 2.09778 2.12213 1.94366 1.94380 1.83372 1.91357 1.91463 1.91290 -3.10776 0.02244 1.04446 -1.09751 3.11607 0.22398 -2.84769 -2.93890 0.27261 -0.20183 2.84117 2.96249 -0.27768 -0.28099 2.78633 2.83811 -0.37776 -0.10532 3.00822 2.96532 -0.20433 -0.08240 2.98079 3.12865 -0.09135 0.06800 -3.04744 -2.98004 0.18770 -0.32014 1.80436 -2.39150 2.72490 -1.43379 0.65354 -0.03239 -3.11789 3.13733 0.05183 1.61423 -0.42821 -2.63517 -1.55554 2.68520 0.47824 0.05209 3.13966 -3.11493 -0.02736 3.12358 0.01025 0.00749 -3.10584 0.09869 -3.10688 -2.97323 0.10438 3.12944 -0.07141 -0.08495 2.99738 3.10986 -0.00049 0.02407 -3.08628 0.10019 -3.09108 -2.97713 0.11478 -0.04985 3.11962 3.02721 -0.08651 -0.10962 3.08255 3.11052 0.01950 3.13943 0.00879 0.05415 -3.07648 0.01673 -3.12714 3.13027 -0.01361 0.00000 -3.13499 3.11071 -0.02429 -0.02829 -3.13655 3.08517 -0.02309 -3.08022 0.02755 0.04933 -3.12609 -0.02069 3.11432 3.12318 -0.02499 -0.00024 -0.00007 -0.00008 -0.00006 -0.00011 -0.00002 -0.00003 0.00002 -0.00005 0.00002 -0.00006 0.00001 -0.00005 0.00006 -0.00011 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00005 -0.00001 -0.00009 0.00007 -0.00005 -0.00006 0.00001 -0.00007 -0.00005 -0.00007 -0.00004 -0.00009 0.00000 -0.00004 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00013 0.00009 0.00003 -0.00012 -0.00008 -0.00009 0.00017 -0.00002 -0.00010 0.00011 -0.00001 0.00019 -0.00019 -0.00005 0.00012 -0.00006 0.00005 -0.00012 0.00007 0.00006 -0.00007 0.00001 -0.00004 -0.00004 0.00008 0.00005 0.00002 -0.00007 0.00000 -0.00001 0.00001 0.00001 -0.00007 0.00010 0.00004 -0.00007 -0.00001 -0.00003 -0.00003 0.00006 -0.00006 0.00002 0.00001 0.00004 0.00002 -0.00004 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00009 -0.00007 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00005 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 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0.00103 0.00013 0.00002 -0.00041 -0.00051 0.00011 0.00049 0.00064 0.00103 -0.00004 -0.00008 0.00066 0.00062 0.00043 0.00057 -0.00027 -0.00014 -0.00006 -0.00034 0.00004 -0.00023 0.00013 -0.00013 0.00019 -0.00007 -0.00045 -0.00036 -0.00051 -0.00042 -0.00010 0.00017 -0.00039 -0.00012 -0.00034 -0.00026 -0.00046 -0.00037 -0.00028 -0.00036 -0.00067 -0.00075 0.00033 -0.00013 0.00060 0.00014 -0.00007 0.00013 -0.00015 0.00005 0.00051 0.00032 0.00042 0.00022 -0.00021 0.00025 -0.00014 0.00032 -0.00129 -0.00030 -0.00038 -0.00012 -0.00004 0.00003 -0.00004 -0.00010 -0.00020 0.00000 -0.00015 0.00013 0.00005 0.00003 -0.00015 -0.00007 0.00003 -0.00014 0.00001 0.00002 -0.00011 -0.00001 -0.00018 0.00021 -0.00010 -0.00010 -0.00001 -0.00013 -0.00008 -0.00009 -0.00007 -0.00013 -0.00001 -0.00008 0.00000 0.00002 -0.00005 -0.00003 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00011 0.00026 0.00002 -0.00028 -0.00025 -0.00021 0.00045 0.00000 -0.00037 0.00038 -0.00001 0.00054 -0.00053 -0.00020 0.00041 -0.00022 0.00009 -0.00031 0.00019 0.00020 -0.00024 0.00003 -0.00016 -0.00016 0.00030 0.00017 0.00035 -0.00048 0.00000 0.00002 -0.00004 0.00008 -0.00038 0.00062 0.00022 -0.00023 -0.00032 -0.00005 -0.00024 0.00030 -0.00015 0.00033 0.00025 0.00008 -0.00006 -0.00042 0.00019 -0.00002 -0.00017 0.00012 -0.00010 -0.00001 -0.00007 0.00016 -0.00010 0.00035 -0.00020 -0.00015 -0.00001 -0.00004 0.00004 -0.00009 0.00005 0.00004 0.00017 0.00004 -0.00021 0.00005 0.00013 0.00007 -0.00010 -0.00008 -0.00007 -0.00234 -0.00255 0.00110 0.00110 0.00108 0.00016 0.00014 -0.00002 -0.00003 0.00053 0.00065 0.00071 0.00084 -0.00061 -0.00110 -0.00079 -0.00128 -0.00025 -0.00030 -0.00026 -0.00031 0.00056 0.00117 0.00057 0.00118 -0.00117 -0.00095 -0.00125 -0.00103 -0.00370 -0.00364 -0.00387 -0.00360 -0.00353 -0.00376 -0.00033 -0.00018 -0.00030 -0.00015 0.00245 0.00207 0.00264 0.00241 0.00203 0.00260 0.00104 0.00089 0.00084 0.00069 -0.00025 -0.00031 -0.00004 -0.00010 0.00067 0.00029 0.00115 0.00077 0.00032 0.00056 -0.00017 0.00007 -0.00089 -0.00125 -0.00075 -0.00111 -0.00015 -0.00063 0.00025 -0.00023 -0.00072 -0.00051 -0.00112 -0.00092 -0.00049 0.00000 -0.00113 -0.00064 -0.00073 -0.00053 -0.00094 -0.00073 -0.00058 -0.00062 -0.00052 -0.00056 0.00014 -0.00007 0.00049 0.00028 0.00004 0.00018 -0.00017 -0.00003 0.00080 0.00067 0.00058 0.00045 0.00053 0.00074 0.00057 0.00078 3.67750 2.65376 2.76849 2.76280 2.69317 2.80149 2.69339 2.74712 2.72706 2.87947 2.71429 2.81933 2.74552 2.72115 2.73075 2.68553 2.71888 2.73016 2.68731 2.60169 2.06536 2.07194 2.07786 2.09369 2.08547 2.66542 2.05947 2.07122 2.07187 2.63416 2.06563 2.63344 2.06601 2.65073 2.07186 2.68611 2.70118 2.07002 2.07013 2.06653 2.09259 2.09267 2.07835 2.05445 2.07085 2.05083 2.16130 2.10958 2.07253 2.09895 2.08839 2.14010 2.05070 2.09050 2.09444 2.09790 2.10706 2.11285 2.06298 2.08204 2.15384 2.04502 2.07909 2.13317 2.06959 2.08627 2.09342 2.10168 2.12523 2.07647 2.07891 2.11013 2.07029 2.10166 1.94639 1.97617 1.91632 1.88065 1.87126 1.86845 2.12452 2.12404 2.03322 1.96941 1.79863 1.79365 1.98792 1.98446 1.91148 2.12461 2.08574 2.07250 2.12117 2.09093 2.07068 2.12721 2.06954 2.08610 2.00467 2.17023 2.10823 2.09282 2.09744 2.09292 2.09477 2.09586 2.09254 2.06295 2.09782 2.12192 1.94371 1.94393 1.83380 1.91347 1.91455 1.91283 -3.11009 0.01989 1.04556 -1.09640 3.11714 0.22414 -2.84755 -2.93892 0.27258 -0.20131 2.84183 2.96321 -0.27684 -0.28160 2.78523 2.83732 -0.37904 -0.10557 3.00792 2.96506 -0.20464 -0.08184 2.98196 3.12922 -0.09017 0.06684 -3.04839 -2.98128 0.18667 -0.32384 1.80072 -2.39537 2.72130 -1.43732 0.64978 -0.03272 -3.11807 3.13703 0.05168 1.61668 -0.42614 -2.63253 -1.55313 2.68723 0.48084 0.05313 3.14055 -3.11409 -0.02667 3.12333 0.00994 0.00745 -3.10594 0.09936 -3.10659 -2.97208 0.10515 3.12977 -0.07085 -0.08512 2.99745 3.10896 -0.00174 0.02332 -3.08739 0.10004 -3.09171 -2.97688 0.11455 -0.05057 3.11910 3.02608 -0.08743 -0.11010 3.08255 3.10939 0.01886 3.13870 0.00827 0.05322 -3.07722 0.01615 -3.12777 3.12975 -0.01417 0.00014 -3.13506 3.11120 -0.02400 -0.02825 -3.13637 3.08501 -0.02312 -3.07942 0.02822 0.04991 -3.12564 -0.02015 3.11506 3.12376 -0.02421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000048 0.008484 0.001796 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.462079e-06 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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 22 23 23 23 15 19 23 4 5 8 6 11 7 13 9 15 9 16 10 14 17 12 18 12 24 25 26 27 28 19 29 30 31 20 32 21 33 22 34 22 21 35 36 37 38 39 40 1.9467 1.4045 1.4652 1.4621 1.4252 1.4825 1.4253 1.4538 1.4432 1.5237 1.4364 1.4919 1.4528 1.44 1.4451 1.4212 1.4388 1.4448 1.4221 1.3767 1.093 1.0964 1.0997 1.1078 1.1036 1.4105 1.0898 1.0961 1.0964 1.394 1.0931 1.3936 1.0933 1.4028 1.0964 1.4214 1.4294 1.0954 1.0955 1.0936 1.1073 1.1074 1.0998 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 19 4 4 5 3 3 6 3 3 7 4 4 9 5 5 9 3 3 10 6 6 7 8 8 12 4 4 12 10 10 11 5 5 5 26 26 27 8 8 19 1 1 1 6 6 30 7 7 20 9 9 21 10 10 22 2 2 14 16 16 21 17 17 20 18 18 19 2 2 2 38 38 39 2 3 3 3 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 5 8 8 6 11 11 7 13 13 9 15 15 9 16 16 10 14 14 7 17 17 12 18 18 12 24 24 11 25 25 26 27 28 27 28 28 19 29 29 6 30 31 30 31 31 20 32 32 21 33 33 22 34 34 14 22 22 21 35 35 20 36 36 19 37 37 38 39 40 39 40 40 117.7177 118.6358 117.5026 123.8495 120.8841 118.7591 120.2348 119.656 122.6399 117.4744 119.7776 119.9715 120.2313 120.7374 121.0337 118.2126 119.2869 123.4237 117.1601 119.1117 122.2353 118.5771 119.544 119.9532 120.4003 121.7568 118.9531 119.14 120.9019 118.6176 120.4187 111.5155 113.2481 109.7615 107.7411 107.2284 107.0729 121.7287 121.7121 116.4778 112.8475 103.0348 102.7542 113.8945 113.7041 109.5439 121.7202 119.5053 118.7552 121.5276 119.8071 118.6417 121.8837 118.5668 119.5304 114.8385 124.3565 120.8017 119.9098 120.1768 119.9133 120.0266 120.081 119.8914 118.1888 120.1939 121.5889 111.3633 111.3714 105.0645 109.6395 109.7004 109.601 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 23 19 19 19 5 5 8 8 4 4 8 8 4 4 5 5 3 3 11 11 3 3 6 6 3 3 13 13 3 3 3 7 7 7 4 4 15 15 4 4 4 9 9 9 5 5 16 16 5 5 9 9 3 3 14 14 3 3 10 10 6 6 7 7 8 8 18 18 8 8 12 12 4 4 24 24 8 8 29 29 7 7 32 32 9 9 33 33 10 10 34 34 2 2 14 14 16 16 35 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 19 19 23 23 23 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 7 7 7 7 13 13 13 13 13 13 9 9 9 9 15 15 15 15 15 15 9 9 9 9 16 16 16 16 10 10 10 10 14 14 14 14 17 17 17 17 12 12 12 12 18 18 18 18 12 12 12 12 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 21 21 21 14 22 38 39 40 6 11 6 11 7 13 7 13 10 14 10 14 9 15 9 15 12 24 12 24 9 16 9 16 26 27 28 26 27 28 7 17 7 17 1 30 31 1 30 31 6 17 6 17 20 32 20 32 12 18 12 18 19 29 19 29 21 33 21 33 11 25 11 25 22 34 22 34 10 25 10 25 2 22 2 22 21 35 21 35 20 36 20 36 19 37 19 37 18 37 18 37 17 36 17 -178.0613 1.2856 59.843 -62.8825 178.5375 12.8329 -163.1607 -168.3868 15.6195 -11.5643 162.7872 169.7384 -15.91 -16.0994 159.645 162.6115 -21.644 -6.0346 172.3581 169.9002 -11.7071 -4.7213 170.7867 179.2582 -5.2337 3.8962 -174.6057 -170.7436 10.7545 -18.3428 103.3821 -137.0228 156.1251 -82.15 37.445 -1.8559 -178.6421 179.7557 2.9694 92.4885 -24.5346 -150.984 -89.1262 153.8507 27.4013 2.9846 179.8892 -178.4721 -1.5675 178.9679 0.5874 0.4291 -177.9514 5.6548 -178.0111 -170.3538 5.9803 179.3039 -4.0914 -4.8675 171.7372 178.1816 -0.0283 1.3789 -176.8311 5.7404 -177.106 -170.577 6.5766 -2.8562 178.7409 173.4461 -4.9568 -6.2806 176.6169 178.2196 1.1171 179.8761 0.5038 3.1028 -176.2695 0.9588 -179.1721 179.3511 -0.7799 0.0002 -179.6217 178.2304 -1.3915 -1.6206 -179.7109 176.7673 -1.323 -176.4838 1.5785 2.8262 -179.1115 -1.1853 178.4373 178.9453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 303.6770999999998 AuxInfo=1/0/N:13,23,20,21,16,17,18,12,22,11,14,15,5,10,19,7,9,4,8,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:40ClOC3C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s8;s4;s10s11;s5;s8;s1s6;s7;s9;s10;s2s14;s16;s17s20;s18s19;s2;s11;s12;s13;s13;s13;s14;s15;s15;s16;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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3.792417 4.981484 2.501936 5.125649 2.838779 4.227881 5.773515 6.300725 0.000000 5.713783 7.327234 3.769285 4.225985 2.456969 3.700015 1.405656 4.983772 2.425207 6.222371 5.622993 6.472676 2.754094 5.331864 4.926864 0.000000 3.627594 8.958345 4.270147 3.742339 3.710459 2.450574 2.428431 5.710518 1.405476 6.495742 4.870868 6.132763 4.861862 6.636542 2.864009 2.782704 0.000000 7.091808 3.644537 3.761038 4.229585 4.978630 5.634938 6.231093 2.454260 6.508491 1.405454 3.699650 2.419797 5.373919 2.770768 6.483634 7.434998 7.888979 0.000000 8.141570 1.361725 3.804568 4.927618 4.431801 6.211867 5.839279 2.465014 6.611941 2.799292 5.068944 4.195497 4.118620 1.397561 7.441754 6.710975 8.002710 2.399755 0.000000 5.802960 8.721205 4.918622 5.078627 3.730965 4.207260 2.435386 6.232251 2.806100 7.384189 6.436504 7.455441 4.147963 6.691324 5.115264 1.395045 2.411389 8.660340 8.079086 0.000000 4.892227 9.451916 5.119243 4.885390 4.217286 3.722989 2.809326 6.536585 2.433638 7.501010 6.122439 7.310456 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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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74381 1.22406 0.97381 1.01183 1.07983 0.92589 1.80216 1.80063 1.78599 0.22755 0.22775 0.22857 0.91404 0.89360 0.71198 0.94514 0.92322 0.58128 1.13220 0.85948 0.93851 0.87954 0.99444 1.17227 1.30905 0.12802 0.35479 0.46915 1.17423 0.81364 0.74609 0.46812 0.92135 0.92711 0.80277 -0.13957 -0.05443 0.21083 1.17424 0.81366 0.75502 0.41254 0.94128 0.93821 0.78255 -0.14934 -0.26288 0.20100 1.17433 0.81368 0.75187 0.41219 0.92760 0.90996 0.75967 -0.00815 -0.10735 0.20406 1.17427 0.81368 0.74608 0.39169 0.91815 0.89901 0.80518 0.08523 -0.07371 0.23203 1.17423 0.81364 0.75396 0.41137 0.93803 0.93179 0.79435 -0.09621 -0.19503 0.21144 1.17428 0.81367 0.75100 0.45597 0.92386 0.92704 0.78207 -0.11654 -0.12574 0.21390 1.17424 0.81364 0.75597 0.42004 0.93924 0.94025 0.78356 -0.13377 -0.22202 0.19468 1.17423 0.81375 0.75552 0.37958 0.93812 0.93227 0.79592 -0.12034 -0.38731 0.19912 1.17428 0.81391 0.74568 0.57881 0.94131 0.94016 0.77250 0.14246 0.11257 0.25412 1.17433 0.81388 0.74913 0.58320 0.94361 0.93839 0.75361 0.23930 0.14721 0.25029 1.17409 0.81417 0.72005 0.75294 0.94275 0.90380 0.92400 0.26379 0.21162 0.22559 1.17423 0.81385 0.74674 0.55170 0.90698 0.96899 0.79166 0.03881 0.19783 0.26092 1.17422 0.81405 0.71316 0.92135 0.96639 0.92402 0.79166 0.30527 0.21869 0.10518 1.17432 0.81392 0.75276 0.53060 0.93641 0.94352 0.75894 0.13662 0.13782 0.24138 1.17431 0.81393 0.75137 0.54920 0.93105 0.94683 0.76279 0.05964 0.17146 0.24938 1.17434 0.81388 0.74883 0.58740 0.92876 0.94398 0.75709 0.08928 0.22641 0.24496 1.17435 0.81381 0.77370 0.28626 0.92237 0.84113 0.81438 -0.09065 -0.00870 0.19404 1.17437 0.81404 0.75387 0.52490 0.93322 0.93878 0.75715 0.03471 0.12252 0.24786 1.17437 0.81405 0.75479 0.52810 0.94789 0.92765 0.75193 0.15795 -0.01220 0.24223 1.17425 0.81399 0.74501 0.54631 0.94944 0.92299 0.79826 0.15455 0.04193 0.27942 1.17427 0.81430 0.74875 0.67963 0.71205 0.98191 0.97403 0.06197 0.23325 0.18287 0.52259 0.22865 0.52088 0.23391 0.51273 0.24115 0.51283 0.24257 0.52361 0.20719 0.52245 0.20016 0.51677 0.19284 0.51686 0.19248 0.52493 0.24077 0.52265 0.22771 0.52039 0.23648 0.52131 0.24470 0.52120 0.24366 0.52073 0.22430 0.51658 0.25906 0.51650 0.25868 0.51635 0.23163 3.1025 1.1191 -1.4781 3.6142 -110.2954 -131.5704 -147.5544 -6.2852 6.0226 6.3350 19.5113 -1.7637 -17.7477 -6.2852 6.0226 6.3350 206.2788 68.0307 -22.6450 23.3149 48.4020 -23.8798 26.2112 19.8310 -24.0598 -16.9572 -6902.2177 -2963.2644 -316.4311 -209.0227 180.6832 -407.4644 127.9956 71.7749 57.5289 -1874.4012 -1564.1781 -602.5964 89.9321 62.0903 -50.6021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.6770999999998 AuxInfo=1/0/N:13,23,20,21,16,17,18,12,22,11,14,15,5,10,19,7,9,4,8,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:40ClOC3C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s8;s4;s10s11;s5;s8;s1s6;s7;s9;s10;s2s14;s16;s17s20;s18s19;s2;s11;s12;s13;s13;s13;s14;s15;s15;s16;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.816216 0.000000 5.010349 4.927143 0.000000 3.700746 6.170217 1.462070 0.000000 5.459616 5.277078 1.425182 2.483142 0.000000 2.875887 7.370163 2.511671 1.425306 2.890076 0.000000 4.916378 6.651190 2.479796 2.851579 1.443205 2.490917 0.000000 6.116908 3.703735 1.482465 2.517375 2.565646 3.828935 3.862504 0.000000 3.676598 7.585737 2.892180 2.475556 2.517320 1.436423 1.452841 4.364331 0.000000 6.098933 4.225682 2.526286 2.887088 3.838841 4.310409 5.002589 1.445132 5.201941 0.000000 3.745816 6.446808 2.509261 1.453771 3.785734 2.496338 4.291692 2.868053 3.802154 2.454798 0.000000 5.011048 5.661826 2.885720 2.472990 4.286815 3.762562 5.141617 2.496996 4.943837 1.444813 1.376744 0.000000 6.838320 4.703722 2.587568 3.889427 1.523748 4.399019 2.536484 3.092846 3.881262 4.466385 5.039410 5.251699 0.000000 7.470153 2.372012 2.557026 3.823512 3.091311 5.014496 4.486932 1.421159 5.291587 2.446036 4.269970 3.766669 2.989781 0.000000 1.946733 8.617180 3.871910 2.526194 4.381666 1.491857 3.862928 5.023523 2.539065 5.189449 2.914466 4.286016 5.890015 6.289678 0.000000 5.944587 7.351009 3.802009 4.291140 2.509791 3.793580 1.439954 5.062996 2.482378 6.310763 5.729199 6.554483 2.901073 5.422754 5.021263 0.000000 3.809542 8.941558 4.329713 3.807857 3.815298 2.517541 2.486058 5.800303 1.438751 6.613230 5.007209 6.246443 5.015916 6.687224 2.956575 2.822004 0.000000 7.418764 3.742948 3.830227 4.304845 5.028892 5.725311 6.296267 2.482503 6.596649 1.422061 3.742204 2.487804 5.372774 2.807092 6.553404 7.534690 8.015660 0.000000 8.567125 1.404468 3.849214 4.971204 4.489056 6.260625 5.894582 2.473397 6.660005 2.825904 5.105609 4.264790 4.243398 1.410527 7.438261 6.811518 8.067942 2.423196 0.000000 6.015284 8.708405 4.953193 5.144104 3.791547 4.297219 2.475358 6.307120 2.861270 7.477356 6.555329 7.546386 4.291698 6.756924 5.222493 1.393985 2.445228 8.762256 8.156165 0.000000 5.057914 9.433531 5.167321 4.946608 4.307097 3.791972 2.863948 6.620738 2.471667 7.607850 6.247172 7.411453 5.185186 7.309161 4.350125 2.444102 1.393623 8.975331 8.718193 1.429430 0.000000 8.559232 2.499236 4.367706 5.185672 5.313984 6.580513 6.692490 2.885820 7.241473 2.469263 4.911871 3.781116 5.304881 2.462388 7.572922 7.771858 8.674733 1.402750 1.421417 9.081460 9.486718 0.000000 11.021232 1.465224 6.258722 7.415609 6.710204 8.679079 8.097595 4.926462 8.988888 5.138929 7.503826 6.545575 6.133760 3.716715 9.857385 8.814757 10.361291 4.289772 2.456359 10.173558 10.888380 2.890908 0.000000 3.071292 7.517465 3.491973 2.201478 4.649691 2.716366 4.909457 3.960923 4.131684 3.441202 1.092996 2.134373 5.978408 5.361762 2.546892 6.318072 5.117136 4.615087 6.164362 6.968452 6.448083 5.870269 8.535277 0.000000 5.419366 6.278787 3.979029 3.468340 5.372023 4.645731 6.201039 3.481394 5.911968 2.192516 2.150849 1.096430 6.296840 4.633769 4.918501 7.619268 7.152292 2.705384 4.883958 8.576935 8.369050 4.104331 6.976181 2.464199 0.000000 7.206507 4.001387 2.724534 4.109280 2.181765 4.901227 3.435806 2.734032 4.647144 3.987171 5.009369 4.945762 1.099653 2.454690 6.363536 3.957940 5.884381 4.697113 3.517897 5.340573 6.172602 4.527143 5.363739 6.007993 5.914198 0.000000 7.649352 4.470723 3.239299 4.569131 2.209449 5.029053 3.036427 3.583418 4.414321 5.018399 5.748239 5.922641 1.107822 3.122392 6.506823 3.123846 5.453933 5.804066 4.291179 4.463118 5.482099 5.531999 5.905837 6.714511 6.977432 1.782956 0.000000 6.973680 5.629474 3.383530 4.504106 2.162635 4.791797 2.678449 4.051178 4.058794 5.347641 5.694191 6.013472 1.103638 4.034167 6.246954 2.625221 4.989145 6.282211 5.227931 3.917577 4.943035 6.251465 7.020620 6.543307 7.037770 1.773741 1.778536 0.000000 7.835674 2.505039 2.828708 4.219954 2.860055 5.198924 4.175694 2.199022 5.187291 3.451710 4.953998 4.671603 2.435465 1.089827 6.568452 4.873649 6.497227 3.892685 2.132619 6.219441 6.932146 3.421428 3.966810 6.033601 5.610771 2.121994 2.236695 3.495238 0.000000 2.440037 8.561345 4.122726 2.699775 4.916353 2.179868 4.644035 5.019384 3.442116 4.924546 2.591420 3.867359 6.424080 6.316820 1.096113 5.896771 3.987849 6.191071 7.327281 6.201564 5.376178 7.295740 9.705136 2.014455 4.338926 6.780184 7.008749 6.916893 6.727434 0.000000 2.436055 9.340044 4.633900 3.419739 4.928045 2.177831 4.147395 5.860103 2.718349 6.145227 3.953569 5.310650 6.422595 7.035172 1.096429 5.089949 2.623803 7.507020 8.233688 5.023332 3.950272 8.463296 10.615606 3.591974 5.950902 7.031422 6.932978 6.721943 7.192163 1.791005 0.000000 6.918537 6.964070 4.151566 4.937356 2.737281 4.679965 2.195183 5.198374 3.475839 6.547427 6.351418 7.004110 2.516117 5.286738 5.998689 1.093122 3.914816 7.647299 6.609003 2.145742 3.429131 7.696861 8.411766 7.054166 8.083681 3.574938 2.523386 2.077590 4.585059 6.818759 6.132460 0.000000 3.273074 9.732388 4.988436 4.177253 4.707254 2.761268 3.480215 6.426977 2.197519 7.060486 5.155587 6.485411 6.001942 7.433714 2.602249 3.914571 1.093294 8.475071 8.776198 3.429084 2.144326 9.258760 11.120220 5.035472 7.285707 6.809251 6.474854 6.011909 7.345629 3.617305 1.980468 5.007346 0.000000 7.668720 4.650670 4.695780 4.919657 5.971420 6.312749 7.171731 3.467457 7.326488 2.171494 4.061479 2.694070 6.399489 3.903080 6.949124 8.464200 8.713838 1.096378 3.420840 9.646967 9.758060 2.164674 4.957397 4.742988 2.446668 5.716779 6.878860 7.270688 4.987945 6.458282 7.937092 8.639359 9.071911 0.000000 7.016502 9.338515 5.923435 6.212696 4.671208 5.392623 3.466388 7.217144 3.956581 8.446020 7.632164 8.588879 4.908634 7.535323 6.290100 2.162940 3.434188 9.690151 8.909746 1.095425 2.192020 9.917534 10.796605 8.060518 9.629695 5.965654 4.944722 4.396790 6.895155 7.276753 6.029488 2.470548 4.326445 10.608409 0.000000 5.517914 10.511762 6.238363 5.923038 5.402466 4.676666 3.959307 7.697949 3.462775 8.649551 7.160961 8.378395 6.246687 8.398204 4.983536 3.433333 2.161637 10.029068 9.806600 2.191826 1.095477 10.567464 11.967529 7.254843 9.300236 7.242839 6.508414 5.942509 8.008765 6.009619 4.403765 4.327254 2.466888 10.786415 2.521756 0.000000 9.545187 2.796291 5.460903 6.246485 6.387410 7.648744 7.776228 3.979222 8.333724 3.456137 5.871040 4.654205 6.287237 3.460067 8.594268 8.828863 9.766441 2.169452 2.201074 10.150410 10.576721 1.093551 2.595270 6.773252 4.788276 5.454821 6.459366 7.210685 4.325343 8.258557 9.493470 8.707826 10.340130 2.493228 10.967211 11.658194 0.000000 11.127175 2.134288 6.522899 7.540691 7.136486 8.821846 8.494510 5.145191 9.254053 5.159058 7.494322 6.482343 6.762579 4.073436 9.891652 9.309509 10.628675 4.187929 2.771420 10.636050 11.247159 2.865898 1.107342 8.475906 6.812902 6.058389 6.535927 7.725135 4.444291 9.624894 10.640273 9.001254 11.316352 4.715676 11.313552 12.317349 2.392778 0.000000 11.176350 2.134426 6.562596 7.690992 7.060099 9.009468 8.488333 5.185222 9.373663 5.235416 7.669423 6.613260 6.442979 4.106518 10.176812 9.239259 10.774286 4.252362 2.793021 10.621454 11.330740 2.891134 1.107391 8.676593 6.945144 5.541867 6.367333 7.250277 4.496875 10.023932 11.007612 8.835935 11.521953 4.796148 11.259653 12.421714 2.388114 1.810197 0.000000 11.854844 2.047968 6.972159 8.207252 7.249691 9.403560 8.593631 5.738336 9.583570 6.113383 8.420115 7.536285 6.515890 4.419011 10.636236 9.164171 10.910796 5.353800 3.330832 10.509707 11.325214 3.963022 1.099827 9.471732 8.022357 5.807445 6.133493 7.347239 4.424688 10.539230 11.339597 8.655324 11.724525 6.052329 11.042904 12.388523 3.689281 1.804696 1.803633 0.000000 0.4101478 0.1462268 0.1107717 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= 260 260 260 261 261 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 79139 LenC2= 13350 LenP2D= 42279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.06D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 259 260 260 260 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1344.09893530248 -1344.21954166648 -0.120606364007 -1344.39007962369 -0.170537957208 -1344.39090615065 -0.000826526961 -1344.41147854344 -0.020572392794 -1344.41238291496 -0.000904371519 -1344.41247368096 -0.000090766001 -1344.41250663162 -0.000032950657 -1344.41251161719 -0.000004985567 -1344.41270029229 -0.000188675101 -1344.41270075153 -0.000000459245 -1344.41270055023 0.000000201302 -1344.41270108539 -0.000000535156 -1344.41270111469 -0.000000029305 -1344.41270111769 -0.000000002998 -1344.41270111789 -0.000000000199 -1344.41270111794 -0.000000000047 -1344.41270111799 -0.000000000051 -1344.41270112 18 1.340459985288e+03 -7.001215094126e+03 2.390868555755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680218. IVT= 244390 IEndB= 244390 NGot= 2818572288 MDV= 2129065143 LenX= 2129065143 LenY= 2128990718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22061245e+00 4.40304810e-01 -5.81519874e-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 17 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 -0.013322533 -0.022364436 0.042919465 -0.008442143 0.035055120 0.002378877 -0.006062936 0.029453369 0.002002918 -0.025883157 0.000367957 -0.000841088 0.007892961 0.021807057 0.002020873 -0.007598900 -0.021696645 -0.010275494 0.013410194 0.006531737 0.000838597 0.012202287 0.020909322 0.001920561 -0.009909357 -0.017328882 -0.001659610 0.016507820 0.001804329 0.000146335 0.040010584 -0.035898027 -0.000209048 -0.035644279 -0.022376929 -0.002551512 0.014996325 0.005790189 0.000755145 0.015665680 0.005896532 0.000782697 0.008424106 0.013920161 -0.043665188 -0.033691281 0.021672200 0.000729054 -0.030113994 0.012160459 0.001515037 0.008145296 0.002654771 0.000408454 -0.006314524 -0.016940599 -0.001439565 0.013503918 0.015770865 0.001190208 -0.012249815 -0.022883468 -0.002114628 0.010107157 -0.035661562 -0.002404252 0.017329336 0.011651154 0.001357953 -0.008637558 -0.000631301 0.000077349 0.004481269 -0.003405531 -0.000061343 0.014262445 -0.000456864 -0.001073708 0.014181767 -0.000644331 0.001751157 -0.019665883 -0.001085265 -0.000527512 -0.010495948 0.005890391 0.000183822 0.008778680 -0.003604607 0.002940060 -0.006378011 0.006930187 0.002981208 0.012243888 0.000916280 0.000406809 0.001498940 -0.008124724 -0.000159650 -0.001189554 -0.005547880 -0.000428805 -0.001778630 0.006047585 0.000431955 -0.006628682 -0.000709567 -0.000139265 0.006092536 0.003108464 0.000400830 0.002998436 -0.007402852 -0.004254511 0.002833477 -0.007911746 0.003229990 -0.001559917 0.006337086 0.000435827 0.043665188 0.013927274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1344.46152880639 -1344.46172676510 -0.000197958705 -1344.46172416690 0.000002598194 -1344.46172742538 -0.000003258474 -1344.46196851324 -0.000241087867 -1344.46196873770 -0.000000224458 -1344.46196847416 0.000000263538 -1344.46196911746 -0.000000643299 -1344.46196914083 -0.000000023363 -1344.46196914138 -0.000000000553 -1344.46196914165 -0.000000000268 -1344.46196914168 -0.000000000035 -1344.46196914159 0.000000000096 -1344.46196914 13 1.338609650016e+03 -6.917591983390e+03 2.350132001513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680218. IVT= 244390 IEndB= 244390 NGot= 2818572288 MDV= 2129065143 LenX= 2129065143 LenY= 2128990718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.668466 -18.799311 -9.971166 -9.957411 -9.950138 -9.927775 -9.927005 -9.925188 -9.924651 -9.922089 -9.920364 -9.919247 -9.916859 -9.915283 -9.914931 -9.909635 -9.909400 -9.908907 -9.907502 -9.907181 -9.906164 -9.904641 -9.894802 -9.146846 -6.972364 -6.959186 -6.959143 -0.974513 -0.812398 -0.791307 -0.764018 -0.751044 -0.733922 -0.712635 -0.699791 -0.684415 -0.668008 -0.660295 -0.646001 -0.632920 -0.590620 -0.581608 -0.571664 -0.551735 -0.539864 -0.511913 -0.501887 -0.479418 -0.477618 -0.453460 -0.443833 -0.431936 -0.419479 -0.418665 -0.415013 -0.398643 -0.394766 -0.389961 -0.385810 -0.383129 -0.375404 -0.371634 -0.364746 -0.360848 -0.354569 -0.349144 -0.345801 -0.336248 -0.332178 -0.323309 -0.317598 -0.310693 -0.295396 -0.290779 -0.285129 -0.281644 -0.261797 -0.251714 -0.242052 -0.238475 -0.235388 -0.216872 -0.197745 -0.176875 -0.097202 -0.069698 -0.040897 -0.036718 -0.028291 0.011619 0.018653 0.037363 0.059292 0.082749 0.085414 0.089605 0.096954 0.108062 0.108491 0.113389 0.123145 0.126963 0.135736 0.138185 0.140711 0.148318 0.151300 0.153241 0.162148 0.166170 0.167790 0.174910 0.178045 0.184840 0.193748 0.205528 0.206464 0.211048 0.218974 0.224862 0.229437 0.233299 0.235219 0.244579 0.253618 0.255186 0.256495 0.270478 0.273612 0.280249 0.285976 0.289049 0.293699 0.297084 0.299578 0.309253 0.311054 0.326150 0.330962 0.334768 0.337726 0.345685 0.348418 0.355447 0.359756 0.362024 0.370170 0.371666 0.376693 0.378521 0.382046 0.387065 0.390057 0.394647 0.398106 0.400522 0.403994 0.408385 0.413007 0.418005 0.420403 0.424559 0.429942 0.435246 0.447622 0.457157 0.467279 0.476516 0.483758 0.497132 0.506047 0.517675 0.520214 0.529141 0.536061 0.539874 0.558346 0.565885 0.570509 0.586543 0.595444 0.606177 0.611331 0.622002 0.634807 0.636009 0.644412 0.663349 0.665429 0.683951 0.690588 0.706690 0.715727 0.730459 0.739604 0.744008 0.768304 0.782648 0.799353 0.805490 0.822836 0.833280 0.857105 0.870571 0.890542 0.904707 0.932102 0.937840 0.957052 0.972215 0.981527 0.983581 0.993877 0.997219 1.009996 1.025444 1.032480 1.039654 1.048553 1.063079 1.073930 1.088354 1.098642 1.117969 1.127804 1.138508 1.148881 1.160612 1.181613 1.194342 1.222582 1.238841 1.248463 1.252268 1.271070 1.286390 1.295323 1.301005 1.372562 1.378944 1.402722 1.454542 1.475906 1.495393 1.779184 5.926287 5.929907 5.948155 8.690089 22.257924 22.426629 22.478205 22.505974 22.534230 22.562536 22.565863 22.585748 22.610910 22.625253 22.642590 22.659261 22.686550 22.702688 22.726841 22.748781 22.772205 22.774297 22.794707 22.802900 22.839742 41.552024 217.563755 137.017179 29.116486 15.956202 15.958305 15.956728 15.954677 15.953776 15.953531 15.953461 15.953148 15.953160 15.953086 15.952856 15.953899 15.954189 15.955132 15.953439 15.955137 15.953979 15.953958 15.952367 15.953439 15.954973 21.398727 20.480543 20.497516 20.497618 2.538434 1.472046 1.509030 1.628511 1.813437 1.622793 2.122133 1.598769 1.650590 1.642494 1.634718 1.773428 1.696254 1.736039 1.480530 1.556358 1.481343 1.570622 1.423225 1.420713 1.561514 1.139637 1.439509 1.234097 1.406716 1.197617 1.303483 1.225582 1.239424 1.250344 1.156819 1.241794 1.404084 1.392586 1.311907 1.300578 1.408818 1.127891 1.399807 1.384118 1.277496 1.339600 1.398363 1.211157 1.474599 1.740351 1.624577 1.549357 1.575735 1.261039 1.322504 1.472814 2.283706 1.966970 1.370538 1.424278 1.466439 1.540061 1.432605 1.972082 1.557326 1.456290 1.531839 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74383 1.22403 0.97415 1.01235 1.07751 0.93774 1.79908 1.79828 1.78974 0.22841 0.22854 0.22912 0.86755 0.85659 0.74910 0.92905 0.92448 0.73684 1.13233 0.85936 0.94537 0.90177 0.99291 1.13392 1.30175 0.17034 0.35549 0.47314 1.17433 0.81371 0.74355 0.52170 0.90072 0.91045 0.78917 -0.11073 -0.09856 0.21578 1.17436 0.81373 0.75072 0.50432 0.91782 0.91168 0.76651 -0.10235 -0.20922 0.19948 1.17440 0.81373 0.75025 0.46176 0.90646 0.89279 0.76313 0.04991 0.01188 0.15928 1.17431 0.81377 0.74670 0.41495 0.90391 0.89134 0.80901 0.00891 -0.12411 0.21405 1.17433 0.81375 0.74851 0.48696 0.91050 0.90946 0.78919 -0.10553 -0.18103 0.18062 1.17435 0.81372 0.74747 0.49396 0.90687 0.91533 0.77545 -0.09350 -0.09702 0.20124 1.17435 0.81372 0.75134 0.49368 0.91621 0.91351 0.77468 -0.13015 -0.15741 0.17878 1.17431 0.81383 0.75136 0.45016 0.92079 0.91091 0.78832 -0.12128 -0.32156 0.20096 1.17434 0.81396 0.74768 0.57337 0.93607 0.91804 0.77268 0.11668 0.12133 0.24607 1.17437 0.81393 0.75045 0.57917 0.93371 0.92374 0.75730 0.20232 0.13511 0.24456 1.17417 0.81423 0.71949 0.76024 0.93651 0.89124 0.90963 0.25510 0.19156 0.22201 1.17429 0.81392 0.74511 0.58427 0.90386 0.94157 0.79693 0.08294 0.22020 0.24346 1.17442 0.81400 0.72164 0.91238 0.92806 0.89940 0.76790 0.26418 0.19796 0.16656 1.17436 0.81397 0.75137 0.56154 0.92693 0.92339 0.76685 0.07798 0.14873 0.25728 1.17435 0.81397 0.75136 0.55720 0.91149 0.94004 0.76832 0.07918 0.14757 0.25113 1.17437 0.81394 0.74924 0.58718 0.91881 0.93448 0.75976 0.07516 0.19828 0.24685 1.17446 0.81393 0.77348 0.33642 0.90217 0.82175 0.80600 -0.10416 -0.03187 0.19631 1.17440 0.81410 0.75310 0.54212 0.91874 0.92678 0.76252 0.02784 0.11657 0.23260 1.17441 0.81409 0.75426 0.54202 0.93583 0.91204 0.75774 0.15454 -0.01349 0.23486 1.17431 0.81407 0.74405 0.55558 0.94157 0.89754 0.80074 0.15318 0.03542 0.27089 1.17435 0.81431 0.74842 0.68755 0.69027 0.97943 0.96524 0.05841 0.22899 0.18892 0.51712 0.22474 0.51596 0.24504 0.51084 0.21077 0.50736 0.26291 0.51102 0.24751 0.51559 0.19788 0.51327 0.20318 0.51366 0.21139 0.51911 0.23022 0.51834 0.23981 0.51606 0.24326 0.51612 0.25447 0.51599 0.25352 0.51535 0.23885 0.51152 0.26615 0.51184 0.26641 0.51282 0.24041 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 Cl 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 -0.106382 -0.266381 0.139877 0.272944 0.016399 0.147163 0.273254 0.162122 0.271282 0.432197 -0.420206 -0.514668 -0.874175 -0.506551 -0.846480 -0.402406 -0.394618 -0.458072 0.311516 -0.268773 -0.266317 -0.387344 -0.535903 0.258145 0.239001 0.278386 0.229734 0.241472 0.286529 0.283552 0.274950 0.250677 0.241847 0.240676 0.229408 0.230487 0.245798 0.222335 0.221755 0.246771 0.00000 1.60968484e+00 7.36851853e-01 -5.48540514e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0914 1.8729 -1.3943 4.7108 -112.7263 -134.4402 -146.7946 -10.2800 6.8854 5.8669 18.5941 -3.1199 -15.4742 -10.2800 6.8854 5.8669 247.9835 86.4763 -9.2935 47.6045 80.3187 -42.2883 24.4427 19.6953 -9.8822 -24.0264 -7186.6761 -3197.0045 -347.8840 -335.8958 93.5919 -514.4970 106.2261 3.3308 81.6002 -1985.0263 -1592.0158 -626.7185 47.9663 47.0795 -61.6168 0 -1344.4619691 3.196E-9 5.624E-5 13.8242389,-2.3195451,-11.5046938,-7.6428987,5.1191009,4.3618932 C01 [X(C21H17Cl1O1)] 1.6096848 0.7368519 -0.5485405 @ 0.000094109 0.000130197 -0.000173434 0.000056717 -0.000034626 -0.000092680 -0.000116610 0.000027948 -0.000021184 -0.000076506 0.000005203 -0.000033377 0.000007028 -0.000043821 -0.000093391 0.000106360 0.000003753 0.000098146 0.000113634 -0.000033872 0.000036550 0.000111814 -0.000092278 0.000072817 0.000046309 -0.000035360 -0.000016187 -0.000018411 0.000007472 -0.000009373 0.000042154 0.000053344 0.000042978 -0.000041124 -0.000005563 -0.000004402 0.000071874 -0.000096656 0.000133252 0.000025281 -0.000001970 -0.000023851 -0.000173365 -0.000074379 0.000113311 -0.000163025 0.000023317 -0.000023832 -0.000020587 0.000088408 0.000030843 0.000003216 0.000056962 0.000001210 -0.000019342 0.000063307 0.000027183 0.000060970 0.000026203 -0.000004014 0.000007443 -0.000074032 -0.000000782 -0.000050754 -0.000045426 -0.000009087 -0.000060173 -0.000013491 0.000050727 0.000067752 0.000017684 -0.000004177 0.000007100 0.000014431 0.000003505 -0.000120862 0.000026739 0.000027692 0.000009143 0.000017376 -0.000081522 0.000078976 0.000027581 -0.000027961 -0.000046050 -0.000006200 -0.000003239 -0.000061861 0.000042396 0.000004837 0.000048356 -0.000031816 0.000012315 -0.000014314 -0.000038160 -0.000022757 0.000014556 -0.000004542 -0.000029185 0.000015008 0.000008388 0.000013628 -0.000003328 -0.000026174 0.000016445 0.000016627 0.000005540 -0.000012829 0.000003219 0.000036327 0.000001365 -0.000002884 0.000000763 0.000003435 0.000000689 -0.000005591 -0.000010015 -0.000019139 -0.000019383 0.000007040 303.6770999999998 AuxInfo=1/0/N:13,23,20,21,16,17,18,12,22,11,14,15,5,10,19,7,9,4,8,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:40ClOC3C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s8;s4;s10s11;s5;s8;s1s6;s7;s9;s10;s2s14;s16;s17s20;s18s19;s2;s11;s12;s13;s13;s13;s14;s15;s15;s16;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000150114 EM64L-G09RevD.01 3-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C21H17ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.6770999999998 0 1 AuxInfo=1/0/N:13,23,20,21,16,17,18,12,22,11,14,15,5,10,19,7,9,4,8,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:40ClOC3C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s8;s4;s10s11;s5;s8;s1s6;s7;s9;s10;s2s14;s16;s17s20;s18s19;s2;s11;s12;s13;s13;s13;s14;s15;s15;s16;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27822.inp" -scrdir="/scratch/" chk=000150114-Freq.chk nprocshared=8 mem=21GB #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 000150114 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 35 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 34.9688527 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000280 0.000081 0.045051 0.008979 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.321154e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1884.3884117766 272 632 272 84 84 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 40 40 40 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 0 303.6770999999998 AuxInfo=1/0/N:13,23,20,21,16,17,18,12,22,11,14,15,5,10,19,7,9,4,8,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:40ClOC3C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s8;s4;s10s11;s5;s8;s1s6;s7;s9;s10;s2s14;s16;s17s20;s18s19;s2;s11;s12;s13;s13;s13;s14;s15;s15;s16;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.816216 0.000000 5.010348 4.927143 0.000000 3.700747 6.170216 1.462069 0.000000 5.459616 5.277078 1.425181 2.483141 0.000000 2.875886 7.370163 2.511671 1.425307 2.890076 0.000000 4.916377 6.651190 2.479795 2.851578 1.443205 2.490917 0.000000 6.116908 3.703735 1.482465 2.517374 2.565646 3.828935 3.862503 0.000000 3.676597 7.585738 2.892180 2.475556 2.517321 1.436423 1.452842 4.364331 0.000000 6.098933 4.225682 2.526286 2.887087 3.838840 4.310410 5.002588 1.445131 5.201941 0.000000 3.745816 6.446807 2.509260 1.453771 3.785734 2.496338 4.291691 2.868052 3.802154 2.454797 0.000000 5.011049 5.661826 2.885720 2.472990 4.286815 3.762562 5.141616 2.496995 4.943837 1.444813 1.376744 0.000000 6.838320 4.703722 2.587568 3.889427 1.523748 4.399019 2.536484 3.092846 3.881262 4.466385 5.039409 5.251700 0.000000 7.470152 2.372012 2.557026 3.823511 3.091311 5.014496 4.486932 1.421159 5.291587 2.446036 4.269970 3.766669 2.989782 0.000000 1.946733 8.617180 3.871910 2.526194 4.381666 1.491856 3.862927 5.023523 2.539064 5.189449 2.914467 4.286017 5.890015 6.289678 0.000000 5.944587 7.351009 3.802009 4.291139 2.509792 3.793580 1.439955 5.062996 2.482378 6.310763 5.729199 6.554484 2.901073 5.422754 5.021263 0.000000 3.809541 8.941558 4.329713 3.807857 3.815299 2.517541 2.486058 5.800303 1.438750 6.613230 5.007209 6.246443 5.015916 6.687224 2.956575 2.822004 0.000000 7.418764 3.742948 3.830227 4.304845 5.028892 5.725311 6.296266 2.482503 6.596650 1.422061 3.742204 2.487805 5.372774 2.807091 6.553404 7.534690 8.015660 0.000000 8.567125 1.404468 3.849214 4.971203 4.489056 6.260625 5.894582 2.473397 6.660006 2.825903 5.105609 4.264790 4.243399 1.410527 7.438261 6.811518 8.067942 2.423195 0.000000 6.015283 8.708405 4.953193 5.144104 3.791548 4.297219 2.475359 6.307120 2.861270 7.477356 6.555329 7.546386 4.291698 6.756924 5.222493 1.393985 2.445229 8.762256 8.156165 0.000000 5.057913 9.433531 5.167321 4.946608 4.307098 3.791972 2.863948 6.620738 2.471667 7.607850 6.247171 7.411453 5.185186 7.309161 4.350124 2.444102 1.393623 8.975331 8.718194 1.429430 0.000000 8.559232 2.499237 4.367706 5.185671 5.313983 6.580513 6.692489 2.885820 7.241473 2.469262 4.911870 3.781115 5.304882 2.462388 7.572921 7.771858 8.674733 1.402749 1.421417 9.081460 9.486718 0.000000 11.021232 1.465224 6.258722 7.415608 6.710204 8.679079 8.097594 4.926462 8.988888 5.138929 7.503825 6.545574 6.133760 3.716715 9.857384 8.814757 10.361291 4.289771 2.456359 10.173557 10.888380 2.890908 0.000000 3.071292 7.517465 3.491972 2.201479 4.649691 2.716365 4.909456 3.960922 4.131684 3.441202 1.092996 2.134373 5.978408 5.361761 2.546893 6.318072 5.117136 4.615088 6.164361 6.968452 6.448083 5.870268 8.535277 0.000000 5.419367 6.278788 3.979029 3.468341 5.372024 4.645732 6.201039 3.481394 5.911969 2.192517 2.150849 1.096431 6.296840 4.633769 4.918502 7.619268 7.152292 2.705385 4.883958 8.576936 8.369051 4.104330 6.976181 2.464199 0.000000 7.206507 4.001387 2.724535 4.109279 2.181765 4.901227 3.435806 2.734032 4.647145 3.987171 5.009369 4.945762 1.099653 2.454691 6.363536 3.957940 5.884381 4.697113 3.517897 5.340573 6.172602 4.527143 5.363739 6.007993 5.914199 0.000000 7.649352 4.470722 3.239300 4.569130 2.209450 5.029053 3.036427 3.583418 4.414322 5.018398 5.748239 5.922641 1.107823 3.122392 6.506823 3.123847 5.453933 5.804066 4.291179 4.463118 5.482099 5.531999 5.905837 6.714511 6.977433 1.782956 0.000000 6.973680 5.629474 3.383531 4.504106 2.162635 4.791797 2.678450 4.051179 4.058795 5.347642 5.694192 6.013472 1.103638 4.034167 6.246954 2.625222 4.989146 6.282211 5.227931 3.917577 4.943035 6.251465 7.020620 6.543307 7.037771 1.773741 1.778537 0.000000 7.835673 2.505039 2.828708 4.219952 2.860055 5.198924 4.175693 2.199021 5.187291 3.451709 4.953997 4.671602 2.435465 1.089827 6.568452 4.873649 6.497227 3.892684 2.132619 6.219440 6.932146 3.421428 3.966810 6.033601 5.610771 2.121994 2.236695 3.495238 0.000000 2.440037 8.561345 4.122726 2.699776 4.916353 2.179868 4.644035 5.019384 3.442116 4.924547 2.591421 3.867359 6.424081 6.316820 1.096113 5.896771 3.987849 6.191072 7.327282 6.201564 5.376178 7.295740 9.705136 2.014455 4.338927 6.780184 7.008750 6.916894 6.727434 0.000000 2.436055 9.340044 4.633899 3.419739 4.928045 2.177831 4.147394 5.860103 2.718348 6.145227 3.953569 5.310650 6.422595 7.035171 1.096428 5.089949 2.623803 7.507020 8.233688 5.023333 3.950272 8.463295 10.615605 3.591974 5.950902 7.031422 6.932978 6.721944 7.192162 1.791005 0.000000 6.918536 6.964070 4.151566 4.937356 2.737281 4.679965 2.195183 5.198374 3.475840 6.547427 6.351417 7.004110 2.516117 5.286739 5.998689 1.093122 3.914816 7.647299 6.609003 2.145742 3.429131 7.696861 8.411767 7.054166 8.083682 3.574938 2.523387 2.077590 4.585059 6.818759 6.132460 0.000000 3.273073 9.732388 4.988435 4.177252 4.707254 2.761267 3.480215 6.426977 2.197518 7.060485 5.155586 6.485410 6.001942 7.433714 2.602248 3.914571 1.093293 8.475070 8.776197 3.429084 2.144326 9.258759 11.120219 5.035472 7.285707 6.809250 6.474854 6.011909 7.345629 3.617304 1.980468 5.007346 0.000000 7.668720 4.650669 4.695779 4.919656 5.971419 6.312749 7.171730 3.467457 7.326488 2.171494 4.061479 2.694069 6.399489 3.903079 6.949124 8.464200 8.713838 1.096378 3.420839 9.646967 9.758060 2.164673 4.957397 4.742988 2.446667 5.716779 6.878860 7.270688 4.987944 6.458282 7.937092 8.639359 9.071910 0.000000 7.016502 9.338514 5.923434 6.212696 4.671208 5.392623 3.466389 7.217144 3.956581 8.446020 7.632164 8.588879 4.908633 7.535323 6.290099 2.162940 3.434188 9.690151 8.909746 1.095425 2.192020 9.917533 10.796605 8.060518 9.629695 5.965653 4.944722 4.396790 6.895154 7.276753 6.029489 2.470548 4.326445 10.608408 0.000000 5.517913 10.511762 6.238363 5.923038 5.402467 4.676666 3.959307 7.697949 3.462775 8.649551 7.160961 8.378396 6.246687 8.398204 4.983536 3.433333 2.161638 10.029068 9.806600 2.191827 1.095477 10.567463 11.967529 7.254843 9.300237 7.242839 6.508415 5.942510 8.008765 6.009618 4.403765 4.327254 2.466889 10.786415 2.521757 0.000000 9.545188 2.796291 5.460904 6.246485 6.387410 7.648745 7.776228 3.979223 8.333724 3.456138 5.871040 4.654205 6.287237 3.460067 8.594269 8.828864 9.766442 2.169452 2.201074 10.150410 10.576721 1.093552 2.595269 6.773252 4.788276 5.454821 6.459366 7.210686 4.325343 8.258558 9.493471 8.707827 10.340130 2.493228 10.967212 11.658195 0.000000 11.127175 2.134288 6.522900 7.540691 7.136486 8.821847 8.494509 5.145191 9.254054 5.159058 7.494322 6.482343 6.762579 4.073436 9.891652 9.309510 10.628675 4.187929 2.771420 10.636050 11.247160 2.865899 1.107341 8.475906 6.812902 6.058389 6.535927 7.725135 4.444291 9.624894 10.640273 9.001254 11.316352 4.715675 11.313552 12.317349 2.392777 0.000000 11.176350 2.134425 6.562596 7.690991 7.060099 9.009468 8.488332 5.185222 9.373663 5.235416 7.669422 6.613260 6.442978 4.106518 10.176812 9.239259 10.774286 4.252362 2.793021 10.621453 11.330739 2.891135 1.107391 8.676592 6.945144 5.541867 6.367332 7.250277 4.496874 10.023932 11.007611 8.835935 11.521953 4.796148 11.259653 12.421714 2.388114 1.810197 0.000000 11.854844 2.047968 6.972160 8.207251 7.249691 9.403560 8.593631 5.738336 9.583570 6.113383 8.420115 7.536284 6.515890 4.419011 10.636236 9.164171 10.910797 5.353799 3.330832 10.509706 11.325215 3.963022 1.099827 9.471731 8.022357 5.807445 6.133493 7.347239 4.424689 10.539230 11.339597 8.655324 11.724525 6.052328 11.042904 12.388523 3.689281 1.804696 1.803633 0.000000 C21H17ClO 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 0 303.6770999999998 AuxInfo=1/0/N:13,23,20,21,16,17,18,12,22,11,14,15,5,10,19,7,9,4,8,6,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:40ClOC3C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s3;s6s7;s8;s4;s10s11;s5;s8;s1s6;s7;s9;s10;s2s14;s16;s17s20;s18s19;s2;s11;s12;s13;s13;s13;s14;s15;s15;s16;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4101479 0.1462268 0.1107717 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= 15576 NPrTT= 79139 LenC2= 13350 LenP2D= 42279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.06D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 259 260 260 260 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1344.18164861894 -1344.28203485506 -0.100386236116 -1344.43677307576 -0.154738220701 -1344.43855213383 -0.001779058076 -1344.46014793373 -0.021595799897 -1344.46178891073 -0.001640977003 -1344.46194094364 -0.000152032907 -1344.46197554391 -0.000034600268 -1344.46198208808 -0.000006544172 -1344.46192968269 0.000052405391 -1344.46192983365 -0.000000150964 -1344.46192981635 0.000000017305 -1344.46193015490 -0.000000338554 -1344.46193017284 -0.000000017939 -1344.46193017383 -0.000000000984 -1344.46193017399 -0.000000000167 -1344.46193017401 -0.000000000018 -1344.46193017401 -0.000000000003 -1344.46193017 18 1.338609911642e+03 -6.917592363017e+03 2.350132109424e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680666. IVT= 244838 IEndB= 244838 NGot= 2818572288 MDV= 2129064695 LenX= 2129064695 LenY= 2128990270 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447762. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 1.78D+03 2.68D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 3.08D+02 2.69D+00. 120 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 1.79D+00 9.15D-02. 120 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 1.06D-03 3.60D-03. 88 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 2.08D-07 2.76D-05. 14 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 1.72D-11 3.41D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 7.70D-15 8.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 585 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 451.425 -29.133 293.863 9.526 0.760 117.496 931.636 -56.032 658.082 39.374 4.402 203.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3444.800S Sun Sep 3 02:10:19 2017 -100.66847 -18.79931 -9.97117 -9.95741 -9.95013 -9.92778 -9.92700 -9.92519 -9.92464 -9.92208 -9.92036 -9.91924 -9.91686 -9.91529 -9.91493 -9.90963 -9.90939 -9.90890 -9.90750 -9.90718 -9.90616 -9.90463 -9.89480 -9.14685 -6.97237 -6.95919 -6.95915 -0.97451 -0.81239 -0.79131 -0.76401 -0.75104 -0.73392 -0.71263 -0.69979 -0.68441 -0.66801 -0.66029 -0.64600 -0.63292 -0.59062 -0.58160 -0.57166 -0.55173 -0.53986 -0.51191 -0.50189 -0.47942 -0.47761 -0.45346 -0.44383 -0.43193 -0.41948 -0.41866 -0.41501 -0.39864 -0.39477 -0.38996 -0.38581 -0.38313 -0.37541 -0.37163 -0.36475 -0.36085 -0.35457 -0.34914 -0.34580 -0.33625 -0.33218 -0.32331 -0.31760 -0.31069 -0.29540 -0.29078 -0.28513 -0.28164 -0.26179 -0.25171 -0.24205 -0.23848 -0.23540 -0.21687 -0.19775 -0.17688 -0.09720 -0.06970 -0.04090 -0.03672 -0.02829 0.01162 0.01865 0.03736 0.05929 0.08275 0.08542 0.08961 0.09695 0.10806 0.10849 0.11339 0.12315 0.12696 0.13574 0.13819 0.14072 0.14832 0.15130 0.15325 0.16216 0.16618 0.16779 0.17491 0.17805 0.18484 0.19375 0.20555 0.20647 0.21104 0.21899 0.22487 0.22945 0.23331 0.23526 0.24461 0.25363 0.25519 0.25650 0.27049 0.27360 0.28023 0.28595 0.28905 0.29369 0.29708 0.29959 0.30924 0.31106 0.32618 0.33096 0.33477 0.33771 0.34570 0.34842 0.35545 0.35976 0.36202 0.37019 0.37165 0.37669 0.37853 0.38204 0.38709 0.39006 0.39466 0.39810 0.40053 0.40400 0.40839 0.41303 0.41801 0.42041 0.42456 0.42993 0.43523 0.44765 0.45718 0.46728 0.47652 0.48377 0.49713 0.50606 0.51769 0.52017 0.52914 0.53606 0.53987 0.55833 0.56591 0.57051 0.58655 0.59544 0.60617 0.61132 0.62200 0.63483 0.63601 0.64442 0.66336 0.66542 0.68396 0.69059 0.70669 0.71575 0.73045 0.73959 0.74401 0.76830 0.78265 0.79936 0.80549 0.82286 0.83327 0.85710 0.87054 0.89055 0.90472 0.93211 0.93784 0.95707 0.97221 0.98152 0.98356 0.99389 0.99719 1.01002 1.02542 1.03248 1.03966 1.04854 1.06310 1.07393 1.08832 1.09864 1.11796 1.12779 1.13850 1.14889 1.16065 1.18162 1.19434 1.22258 1.23882 1.24847 1.25225 1.27104 1.28637 1.29531 1.30100 1.37256 1.37894 1.40270 1.45454 1.47591 1.49540 1.77919 5.92628 5.92988 5.94816 8.69008 22.25793 22.42663 22.47821 22.50597 22.53424 22.56253 22.56587 22.58575 22.61091 22.62525 22.64259 22.65926 22.68656 22.70269 22.72684 22.74878 22.77221 22.77431 22.79471 22.80290 22.83975 41.55203 217.56375 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 Cl 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 -0.106434 -0.266377 0.139933 0.273028 0.016333 0.147128 0.273162 0.162324 0.271207 0.432092 -0.420212 -0.514684 -0.874222 -0.506619 -0.846232 -0.402184 -0.394477 -0.458033 0.311470 -0.268777 -0.266353 -0.387409 -0.535896 0.258132 0.239010 0.278386 0.229736 0.241494 0.286505 0.283487 0.274867 0.250625 0.241758 0.240669 0.229398 0.230507 0.245809 0.222345 0.221743 0.246764 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 Cl O C C C C C C C C C C C C C C C C C C C C C -0.106434 -0.266377 0.139933 0.273028 0.016333 0.147128 0.273162 0.162324 0.271207 0.432092 -0.162079 -0.275674 -0.124606 -0.220115 -0.287878 -0.151559 -0.152719 -0.217365 0.311470 -0.039379 -0.035847 -0.141601 0.154956 0.00000 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