Gaussian 09 GINC-KIMIK2078 CBGUSER 000282598 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 341.66059999999976 0 1 AuxInfo=1/0/N:23,25,20,19,22,24,16,14,18,21,17,9,8,11,15,12,7,13,10,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:39ClOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s3s7s8;s6;s1s7;s4s9s12;s8;s2s11;s9;s5s6;s11;s14;s16s19;s15;s18;s17;s21s22;s2;s14;s16;s18;s19;s20;s21;s22;s23;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31879.inp" -scrdir="/scratch/" chk=000282598.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282598 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 6 6 6 7 7 8 8 8 9 9 11 11 12 14 14 15 16 16 17 18 18 19 19 20 21 21 22 22 23 23 23 24 25 25 25 12 15 25 10 13 17 7 11 17 10 12 9 10 14 13 16 15 18 13 19 26 21 20 27 23 22 28 20 29 30 24 31 24 32 33 34 35 36 37 38 39 1.6978 1.3809 1.4487 1.2094 1.208 1.2119 1.428 1.4486 1.4367 1.5193 1.3515 1.4067 1.4966 1.3982 1.4961 1.3974 1.4247 1.4004 1.4968 1.4019 1.0947 1.3968 1.4021 1.0948 1.4943 1.4 1.0933 1.3951 1.0909 1.0909 1.4 1.0855 1.3942 1.0886 1.1029 1.1071 1.0962 1.0898 1.0942 1.0938 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 7 7 11 6 6 10 9 9 10 8 8 13 3 3 7 6 6 15 1 1 7 4 4 9 8 8 19 2 2 11 9 9 20 5 5 6 11 11 22 14 14 20 16 16 19 15 15 24 18 18 24 17 17 17 33 33 34 21 21 22 2 2 2 37 37 38 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 25 11 17 17 10 12 12 10 14 14 13 16 16 7 8 8 15 18 18 7 13 13 9 12 12 19 26 26 11 21 21 20 27 27 6 23 23 22 28 28 20 29 29 19 30 30 24 31 31 24 32 32 33 34 35 34 35 35 22 36 36 37 38 39 38 39 39 117.8511 116.2082 123.4714 120.3125 117.6483 121.8489 120.4468 121.475 119.8285 118.6897 120.9435 120.017 119.0395 122.6125 121.6937 115.6922 121.116 120.256 118.6144 122.0842 114.0056 123.898 122.9719 121.6015 115.4242 120.0051 119.4747 120.5196 114.3733 124.7045 120.9025 119.9495 119.482 120.5682 118.7792 124.232 116.9251 120.3602 119.7295 119.8953 120.1149 119.6863 120.1984 120.0829 119.6945 120.2223 119.2354 121.1393 119.6247 120.3529 119.3864 120.26 109.8627 110.7723 113.9886 106.3926 107.4901 108.0033 120.5335 119.3825 120.084 110.3059 110.2117 101.6239 112.0777 110.9756 111.1777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 15 15 15 11 11 17 17 7 7 17 17 7 7 11 11 6 6 12 12 6 6 10 10 10 10 14 14 9 9 14 14 9 9 10 10 8 8 16 16 8 8 13 13 6 6 18 18 6 6 15 15 1 1 7 7 8 8 26 26 2 2 11 11 9 9 27 27 5 5 5 6 6 6 11 11 28 28 14 14 29 29 15 15 31 31 18 18 32 32 2 2 2 2 2 6 6 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 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 15 15 25 25 25 7 7 7 7 11 11 11 11 17 17 17 17 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 18 18 18 18 13 13 13 13 19 19 19 19 21 21 21 21 20 20 20 20 23 23 23 23 23 23 22 22 22 22 20 20 20 20 24 24 24 24 24 24 24 24 11 21 37 38 39 10 12 10 12 15 18 15 18 5 23 5 23 3 8 3 8 1 13 1 13 13 16 13 16 3 7 3 7 19 26 19 26 4 12 4 12 20 27 20 27 2 21 2 21 22 28 22 28 4 9 4 9 20 29 20 29 24 31 24 31 19 30 19 30 33 34 35 33 34 35 24 32 24 32 16 30 16 30 22 36 22 36 21 36 21 36 -174.7371 6.8712 59.6861 -64.5981 177.4481 117.7078 -59.5799 -61.2698 121.4426 -44.0533 137.3064 134.9588 -43.6816 175.6695 -7.1108 -3.2679 173.9518 16.7758 -163.6874 -165.8967 13.6401 -4.1344 174.5164 178.6526 -2.6966 1.051 -178.8766 -179.9031 0.1692 166.7564 -12.785 -12.2999 168.1586 0.2521 -179.4591 179.3244 -0.3868 -170.5921 9.9702 9.3363 -170.1014 -0.4437 179.3832 179.6273 -0.5458 2.665 -178.8759 -178.6729 -0.2138 178.6064 0.0143 -0.0676 -178.6597 -9.9581 169.4881 171.2933 -9.2606 -0.3995 179.8543 179.3087 -0.4375 178.6804 -1.5965 0.3877 -179.8892 0.2973 -179.8739 -179.5277 0.3011 14.61 -102.6455 135.3084 -162.4424 80.3021 -41.744 0.1712 -179.5349 178.761 -0.9451 0.1246 -179.7033 179.8695 0.0416 -0.283 179.6736 179.9897 -0.0538 0.0056 -179.9506 179.7092 -0.2471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 85644 LenC2= 14649 LenP2D= 46325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.63D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00399 0.00599 0.01106 0.01226 0.01261 0.01469 0.01527 0.01558 0.01659 0.01742 0.01799 0.01806 0.01936 0.01999 0.02074 0.02087 0.02089 0.02097 0.02104 0.02106 0.02109 0.02113 0.02123 0.02124 0.02138 0.02181 0.02404 0.03308 0.03987 0.04246 0.05764 0.07119 0.07740 0.09992 0.10633 0.15426 0.15950 0.15981 0.15994 0.16000 0.16000 0.16000 0.16002 0.16003 0.16014 0.16040 0.16080 0.16366 0.16503 0.21663 0.22001 0.22119 0.22528 0.22619 0.24327 0.24469 0.24529 0.24571 0.24909 0.24977 0.24992 0.25002 0.25092 0.25361 0.26079 0.26650 0.28028 0.30246 0.30371 0.32047 0.32457 0.32934 0.33094 0.33362 0.33939 0.34102 0.34260 0.34272 0.34333 0.34371 0.34460 0.34697 0.34707 0.34811 0.34955 0.35168 0.35247 0.35395 0.37954 0.38829 0.39993 0.40327 0.41159 0.41606 0.42243 0.44154 0.44695 0.45547 0.45656 0.45769 0.45931 0.46175 0.46858 0.48217 0.49531 0.51494 0.63575 0.81855 0.97481 1.00590 RFO step: Lambda=-8.60285951D-08. 1 2 0.00085732 0.00000052 0.00000021 0.00000005 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 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 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 3.40218 2.64796 2.77087 2.39439 2.39938 2.37543 2.68554 2.73745 2.71802 2.85259 2.61249 2.68574 2.81779 2.67613 2.83016 2.67424 2.69868 2.66847 2.80970 2.66474 2.06826 2.67394 2.66555 2.06795 2.87426 2.66371 2.06457 2.67897 2.06919 2.06937 2.66750 2.06690 2.66803 2.06776 2.08299 2.08364 2.08284 2.06984 2.09055 2.09130 2.07835 2.06243 2.07459 2.12250 2.08195 2.03905 2.15097 2.09033 2.10915 2.09211 2.08190 2.11417 2.09195 2.07702 2.09926 2.12509 2.05875 2.10075 2.10097 2.08099 2.10965 2.01278 2.16075 2.12087 2.12950 2.03268 2.09571 2.06652 2.12095 2.03185 2.15918 2.09215 2.09526 2.06498 2.12294 2.10764 2.12419 2.04895 2.10904 2.07520 2.09887 2.09479 2.09455 2.09384 2.09654 2.09275 2.09390 2.09537 2.09967 2.08814 2.08938 2.09145 2.10236 1.87965 1.90591 1.98363 1.88636 1.90702 1.89901 2.09940 2.08441 2.09937 1.93819 1.94073 1.83117 1.92001 1.91727 1.91464 -3.00301 0.14020 0.98981 -1.15436 3.06022 2.05159 -1.00881 -0.99155 2.23124 -0.76839 2.40648 2.27707 -0.83124 2.92952 -0.28516 -0.11322 2.95529 0.06585 -3.06188 3.12921 0.00149 -0.11413 3.03061 3.11094 -0.02750 -0.02201 3.13039 3.12754 -0.00324 -3.10453 0.02298 0.02915 -3.12652 0.00403 3.14137 -3.12973 0.00761 -3.12700 -0.00259 0.00387 3.12829 0.00079 3.13946 -3.13023 0.00845 0.03602 -3.10712 -3.13847 0.00157 3.09973 -0.02776 -0.00895 -3.13645 0.01402 -3.11030 -3.13056 0.02830 -0.00235 3.13863 -3.13956 0.00142 -3.13863 0.00019 0.00463 -3.13973 0.00089 3.14109 -3.13768 0.00251 0.65793 -1.38643 2.77303 -2.40983 1.82898 -0.29474 0.01006 -3.13437 3.13737 -0.00707 -0.00011 -3.14031 -3.14109 0.00190 -0.00358 3.13991 3.14077 0.00107 -0.00372 3.13595 3.14073 -0.00278 -0.00001 -0.00004 -0.00004 -0.00004 -0.00004 0.00002 -0.00005 -0.00002 -0.00004 -0.00005 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00007 -0.00010 0.00002 -0.00006 0.00004 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00039 -0.00011 0.00001 -0.00006 0.00017 0.00010 0.00085 0.00084 0.00063 0.00062 0.00008 0.00010 0.00013 0.00015 0.00029 0.00016 0.00000 -0.00014 -0.00008 -0.00011 -0.00012 -0.00014 0.00077 0.00087 0.00087 0.00070 0.00081 0.00081 -0.00011 -0.00010 -0.00004 -0.00003 0.00002 0.00004 -0.00001 0.00001 0.00007 -0.00001 0.00020 0.00012 -0.00001 0.00007 -0.00002 0.00006 3.40203 2.64785 2.77080 2.39427 2.39927 2.37544 2.68552 2.73742 2.71797 2.85254 2.61249 2.68568 2.81785 2.67612 2.83022 2.67422 2.69872 2.66845 2.80977 2.66474 2.06826 2.67395 2.66556 2.06795 2.87422 2.66370 2.06457 2.67897 2.06920 2.06937 2.66748 2.06691 2.66803 2.06777 2.08302 2.08368 2.08283 2.06983 2.09057 2.09130 2.07835 2.06242 2.07478 2.12231 2.08194 2.03888 2.15106 2.09043 2.10919 2.09212 2.08185 2.11418 2.09196 2.07700 2.09927 2.12515 2.05868 2.10074 2.10100 2.08096 2.10976 2.01273 2.16069 2.12091 2.12949 2.03266 2.09570 2.06657 2.12091 2.03188 2.15916 2.09215 2.09526 2.06501 2.12291 2.10765 2.12419 2.04895 2.10905 2.07523 2.09881 2.09479 2.09453 2.09386 2.09653 2.09273 2.09392 2.09540 2.09964 2.08814 2.08940 2.09141 2.10237 1.87966 1.90591 1.98373 1.88627 1.90704 1.89895 2.09936 2.08443 2.09939 1.93819 1.94071 1.83111 1.92003 1.91726 1.91470 -3.00445 0.13847 0.99127 -1.15292 3.06164 2.05168 -1.00896 -0.99134 2.23121 -0.76864 2.40640 2.27670 -0.83145 2.92960 -0.28501 -0.11302 2.95555 0.06541 -3.06233 3.12901 0.00127 -0.11442 3.03055 3.11041 -0.02781 -0.02209 3.13037 3.12752 -0.00321 -3.10413 0.02339 0.02949 -3.12617 0.00392 3.14122 -3.12978 0.00752 -3.12743 -0.00301 0.00339 3.12781 0.00085 3.13956 -3.13011 0.00860 0.03580 -3.10707 -3.13886 0.00146 3.09974 -0.02782 -0.00878 -3.13635 0.01486 -3.10947 -3.12993 0.02892 -0.00227 3.13873 -3.13943 0.00157 -3.13834 0.00035 0.00463 -3.13987 0.00081 3.14098 -3.13780 0.00237 0.65870 -1.38556 2.77390 -2.40913 1.82979 -0.29393 0.00995 -3.13448 3.13733 -0.00710 -0.00010 -3.14027 -3.14111 0.00191 -0.00351 3.13990 3.14097 0.00120 -0.00373 3.13602 3.14071 -0.00271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000017 0.003255 0.000857 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.352661e-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 1 2 2 3 4 5 6 6 6 7 7 8 8 8 9 9 11 11 12 14 14 15 16 16 17 18 18 19 19 20 21 21 22 22 23 23 23 24 25 25 25 12 15 25 10 13 17 7 11 17 10 12 9 10 14 13 16 15 18 13 19 26 21 20 27 23 22 28 20 29 30 24 31 24 32 33 34 35 36 37 38 39 1.8004 1.4012 1.4663 1.2671 1.2697 1.257 1.4211 1.4486 1.4383 1.5095 1.3825 1.4212 1.4911 1.4161 1.4977 1.4151 1.4281 1.4121 1.4868 1.4101 1.0945 1.415 1.4105 1.0943 1.521 1.4096 1.0925 1.4176 1.095 1.0951 1.4116 1.0938 1.4119 1.0942 1.1023 1.1026 1.1022 1.0953 1.1063 1.1067 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 7 7 11 6 6 10 9 9 10 8 8 13 3 3 7 6 6 15 1 1 7 4 4 9 8 8 19 2 2 11 9 9 20 5 5 6 11 11 22 14 14 20 16 16 19 15 15 24 18 18 24 17 17 17 33 33 34 21 21 22 2 2 2 37 37 38 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 25 11 17 17 10 12 12 10 14 14 13 16 16 7 8 8 15 18 18 7 13 13 9 12 12 19 26 26 11 21 21 20 27 27 6 23 23 22 28 28 20 29 29 19 30 30 24 31 31 24 32 32 33 34 35 34 35 35 22 36 36 37 38 39 38 39 39 118.1686 118.8651 121.6102 119.2872 116.8287 123.2417 119.7671 120.8455 119.8691 119.2839 121.1328 119.86 119.0043 120.2787 121.7586 117.9577 120.3642 120.3769 119.2318 120.8743 115.3239 123.8016 121.5168 122.0113 116.4642 120.0752 118.403 121.5214 116.4163 123.712 119.8716 120.0498 118.3147 121.6352 120.7589 121.7074 117.3964 120.8388 118.9 120.2562 120.0228 120.009 119.9682 120.1227 119.9056 119.9716 120.0558 120.3022 119.6418 119.7124 119.8313 120.4561 107.6959 109.2005 113.6534 108.0804 109.264 108.8054 120.2868 119.4281 120.2849 111.0499 111.1955 104.9183 110.0085 109.8514 109.7009 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 15 15 15 11 11 17 17 7 7 17 17 7 7 11 11 6 6 12 12 6 6 10 10 10 10 14 14 9 9 14 14 9 9 10 10 8 8 16 16 8 8 13 13 6 6 18 18 6 6 15 15 1 1 7 7 8 8 26 26 2 2 11 11 9 9 27 27 5 5 5 6 6 6 11 11 28 28 14 14 29 29 15 15 31 31 18 18 32 2 2 2 2 2 6 6 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 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 15 15 25 25 25 7 7 7 7 11 11 11 11 17 17 17 17 10 10 10 10 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 18 18 18 18 13 13 13 13 19 19 19 19 21 21 21 21 20 20 20 20 23 23 23 23 23 23 22 22 22 22 20 20 20 20 24 24 24 24 24 24 24 11 21 37 38 39 10 12 10 12 15 18 15 18 5 23 5 23 3 8 3 8 1 13 1 13 13 16 13 16 3 7 3 7 19 26 19 26 4 12 4 12 20 27 20 27 2 21 2 21 22 28 22 28 4 9 4 9 20 29 20 29 24 31 24 31 19 30 19 30 33 34 35 33 34 35 24 32 24 32 16 30 16 30 22 36 22 36 21 36 21 -172.0596 8.0331 56.7119 -66.1401 175.3379 117.5474 -57.8003 -56.8118 127.8404 -44.0258 137.8811 130.4668 -47.6263 167.849 -16.3385 -6.487 169.3255 3.7729 -175.4327 179.2908 0.0852 -6.5389 173.6414 178.244 -1.5758 -1.2609 179.3582 179.195 -0.1858 -177.8765 1.3167 1.6702 -179.1366 0.2306 179.9872 -179.3206 0.436 -179.1641 -0.1484 0.2219 179.2376 0.0453 179.878 -179.3487 0.4839 2.064 -178.0249 -179.8212 0.0899 177.6016 -1.5906 -0.513 -179.7052 0.8031 -178.2073 -179.3681 1.6216 -0.1347 179.8302 -179.8835 0.0814 -179.8303 0.0109 0.2655 -179.8933 0.051 179.9709 -179.7759 0.1439 37.6968 -79.4368 158.8828 -138.0733 104.7931 -16.8873 0.5766 -179.5863 179.7579 -0.405 -0.0066 -179.9264 -179.9714 0.1088 -0.2049 179.9038 179.9528 0.0615 -0.2134 179.677 179.9506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 341.66059999999976 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0.81414 0.75201 0.52446 0.91932 0.90946 0.80614 0.15830 -0.00915 0.20817 1.17413 0.81427 0.72401 0.72638 0.92131 0.90922 0.93456 0.19696 0.19980 0.21976 1.17438 0.81409 0.75455 0.53480 0.90179 0.92471 0.79324 0.08860 0.03452 0.21514 1.17433 0.81425 0.75131 0.68768 0.96116 0.71102 0.97790 0.21147 0.06164 0.18490 0.51106 0.19845 0.51063 0.20003 0.51273 0.21941 0.51680 0.23809 0.51673 0.23761 0.51853 0.23615 0.51819 0.24785 0.50509 0.23641 0.49668 0.20579 0.50937 0.24834 0.51834 0.25184 0.51567 0.25060 0.51676 0.25629 0.51408 0.24098 3.4143 -4.1413 0.3554 5.3790 -137.1548 -134.0260 -164.1428 -2.2623 -15.2330 -4.2921 7.9531 11.0819 -19.0350 -2.2623 -15.2330 -4.2921 106.7258 -45.1221 -61.1878 -5.3848 -64.7449 27.6823 18.1267 -27.2013 -22.5555 -5.5116 -5619.2954 -1886.4586 -2094.5371 -46.5169 -131.5596 152.4872 47.9722 11.8275 66.6850 -1358.2592 -1403.4534 -658.4751 62.0924 -32.9923 9.2861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.66059999999976 AuxInfo=1/0/N:23,25,20,19,22,24,16,14,18,21,17,9,8,11,15,12,7,13,10,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:39ClOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s3s7s8;s6;s1s7;s4s9s12;s8;s2s11;s9;s5s6;s11;s14;s16s19;s15;s18;s17;s21s22;s2;s14;s16;s18;s19;s20;s21;s22;s23;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.179788 0.000000 5.186975 3.336284 0.000000 2.981316 4.957682 5.496568 0.000000 5.059187 4.528111 3.833158 7.135558 0.000000 3.109749 2.784105 2.796267 4.877796 2.344817 0.000000 2.776137 2.704776 2.410985 3.678480 3.629640 1.421129 0.000000 4.695315 3.800812 2.411995 3.697669 5.692520 3.846463 2.571496 0.000000 4.166403 4.216962 3.689182 2.417267 6.462158 4.346293 2.929840 1.421230 0.000000 4.182131 3.005127 1.267059 4.229893 4.217922 2.496930 1.509525 1.491113 2.533072 0.000000 3.218860 2.404871 3.858550 5.345211 2.798960 1.448595 2.470961 4.826537 5.171433 3.585277 0.000000 1.800355 3.273532 3.646814 2.413337 4.732897 2.466737 1.382472 2.897318 2.537377 2.502411 3.109256 0.000000 2.782421 4.019211 4.226939 1.269695 6.103935 3.845796 2.531582 2.542411 1.497656 2.960218 4.486009 1.486827 0.000000 6.111141 4.732313 2.855275 4.871823 6.568768 5.004315 3.867522 1.416148 2.455620 2.508915 5.998311 4.313235 3.835946 0.000000 3.828302 1.401238 4.087042 5.416654 3.949372 2.495853 3.003612 4.830732 5.143873 3.803019 1.428080 3.507897 4.596989 5.900766 0.000000 5.291536 5.386303 4.865046 2.851791 7.859796 5.761074 4.344771 2.454644 1.415149 3.826396 6.544300 3.834053 2.510162 2.831080 6.403950 0.000000 4.204231 3.974395 2.940093 6.004173 1.257022 1.438314 2.496209 4.543434 5.266182 3.109167 2.491116 3.629956 4.940327 5.494909 3.654963 6.656839 0.000000 3.622423 3.701291 5.104159 6.241245 2.896712 2.482187 3.660262 6.147875 6.406412 4.886854 1.412094 4.104802 5.542171 7.349912 2.450101 7.775931 3.035356 0.000000 6.921666 5.793881 4.264361 5.097040 7.943021 6.267260 5.020008 2.448546 2.830639 3.806471 7.210063 5.177962 4.328088 1.410117 7.021111 2.450804 6.834573 8.564253 0.000000 6.574328 6.072533 5.094001 4.261660 8.509444 6.584099 5.211185 2.829114 2.447739 4.320101 7.443494 4.984957 3.809700 2.449200 7.237964 1.410547 7.333064 8.750054 1.417647 0.000000 4.652278 2.483260 5.443084 6.362847 4.873517 3.787066 4.378254 6.153092 6.361707 5.201277 2.460585 4.698677 5.719684 7.190015 1.414990 7.540319 4.833389 2.822421 8.245786 8.400460 0.000000 4.490622 4.231766 6.239210 7.082016 4.063464 3.777548 4.852361 7.231972 7.420344 6.037174 2.453897 5.162169 6.506161 8.417607 2.832321 8.736273 4.380664 1.409572 9.591932 9.733025 2.448698 0.000000 4.708847 5.010903 2.977887 6.045341 2.429661 2.528921 2.909235 4.347383 5.110876 3.141889 3.857136 3.925280 4.981371 5.145401 4.960134 6.392812 1.520990 4.431765 6.416524 6.954997 6.233815 5.818831 0.000000 4.938155 3.756028 6.377818 7.131618 4.916897 4.281399 5.137253 7.230434 7.397023 6.163565 2.833291 5.405212 6.578266 8.344776 2.448571 8.628332 5.122445 2.439884 9.447764 9.573919 1.411582 1.411859 6.590740 0.000000 5.386625 1.466282 4.284387 5.721800 5.818307 4.240708 4.061763 4.528926 4.902511 4.062662 3.745330 4.485052 4.908665 5.185797 2.460342 5.820003 5.361621 4.906640 6.056479 6.337931 2.886266 5.134024 6.372644 4.295461 0.000000 6.704812 4.888965 2.511630 5.823857 6.316049 5.089853 4.186104 2.162838 3.436924 2.687448 6.106743 4.918867 4.703135 1.094475 6.034250 3.925291 5.360436 7.443878 2.190907 3.451422 7.323646 8.518919 4.995833 8.463480 5.318730 0.000000 5.326735 5.971148 5.814737 2.500269 8.538035 6.351443 4.946100 3.435296 2.160840 4.691957 7.031004 4.155205 2.682852 3.925107 6.885208 1.094313 7.331205 8.175147 3.453231 2.192352 7.925383 9.070346 7.102292 8.954673 6.379636 5.019108 0.000000 3.755207 4.566283 5.371268 6.527805 2.582934 2.688838 3.923018 6.477677 6.743162 5.181817 2.163047 4.366870 5.846172 7.686532 3.436290 8.127748 2.821067 1.092521 8.920290 9.113483 3.914908 2.175407 4.050166 3.432688 5.865335 7.761860 8.520712 0.000000 8.002139 6.632472 4.927243 6.169275 8.699657 7.175604 5.995317 3.440939 3.925606 4.682711 8.128504 6.244955 5.423018 2.175281 7.902430 3.441685 7.641069 9.495835 1.094971 2.181622 9.108104 10.517800 7.164276 10.341477 6.773688 2.530007 4.360623 9.853678 0.000000 7.465227 7.061053 6.167203 4.920279 9.601760 7.661904 6.277746 3.924177 3.439502 5.415145 8.493438 5.960283 4.683560 3.440518 8.242390 2.174635 8.420016 9.791610 2.181736 1.095064 9.355940 10.745424 8.004802 10.545686 7.216547 4.359161 2.530556 10.162144 2.511669 0.000000 5.408769 2.753476 5.949971 6.740294 5.833721 4.673997 5.075218 6.502718 6.681320 5.715237 3.454909 5.333556 6.152258 7.431222 2.181804 7.737292 5.760792 3.916139 8.388312 8.525234 1.093755 3.436256 7.118642 2.171644 2.562306 7.575132 8.102643 5.008640 9.199405 9.420722 0.000000 5.155681 5.325696 7.195244 7.904927 4.595329 4.652470 5.781690 8.231678 8.389822 7.014720 3.441386 6.038946 7.402921 9.436180 3.926522 9.708009 5.069205 2.172256 10.619386 10.740840 3.442191 1.094213 6.455552 2.181004 6.205673 9.528798 10.001419 2.504386 11.554126 11.751723 4.341702 0.000000 5.246609 5.964530 4.048824 6.818231 2.608262 3.326945 3.875782 5.398053 6.084133 4.236232 4.502198 4.754631 5.848713 6.175971 5.740809 7.338144 2.132519 4.774856 7.410570 7.922982 6.919195 6.138037 1.102272 7.084244 7.352648 6.006734 7.992652 4.159227 8.135050 8.949304 7.871049 6.612803 0.000000 5.579940 5.212778 2.562556 6.573834 2.879754 3.142184 3.375285 4.242399 5.247935 3.100417 4.460191 4.532722 5.421765 4.754541 5.372358 6.451653 2.152271 5.182570 6.054002 6.794693 6.676302 6.519936 1.102617 7.164837 6.446245 4.398069 7.282106 4.917731 6.671600 7.833575 7.471492 7.212216 1.784701 0.000000 4.151638 5.034555 3.061785 5.163834 3.325940 2.659597 2.534211 3.768289 4.329913 2.820696 4.070595 3.273797 4.161702 4.670630 5.110565 5.557465 2.207581 4.752794 5.822896 6.200138 6.438741 6.156461 1.102193 6.877364 6.401050 4.731315 6.199381 4.414946 6.640458 7.219686 7.289758 6.833525 1.797633 1.792793 0.000000 5.840324 4.647782 7.411399 7.984470 5.900427 5.376657 6.206877 8.231186 8.354404 7.210245 3.928591 6.408061 7.516633 9.322260 3.437156 9.535531 6.188520 3.435129 10.388298 10.484256 2.170618 2.180086 7.667729 1.095310 4.941963 9.442749 9.814637 4.342461 11.268802 11.425913 2.490690 2.518861 8.128909 8.234025 7.967930 0.000000 6.190445 2.130512 4.704637 6.786676 5.868519 4.686781 4.780084 5.373025 5.901984 4.745458 4.050439 5.375899 5.934918 5.917570 2.751018 6.844999 5.632348 5.064511 6.854579 7.273590 2.863424 5.125984 6.754505 4.185966 1.106272 5.874746 7.452436 6.052609 7.483404 8.155177 2.401603 6.149115 7.683336 6.760125 6.949028 4.713481 0.000000 5.361488 2.132619 5.203511 5.588511 6.562752 4.834764 4.584011 5.089980 5.173112 4.785227 4.174022 4.698810 4.995770 5.833130 2.819499 5.973400 6.086629 5.201157 6.549048 6.611533 2.890276 5.242507 7.121957 4.254131 1.106667 6.121099 6.359723 6.208048 7.309794 7.409942 2.330273 6.272960 8.079166 7.307199 7.053958 4.755738 1.812827 0.000000 5.813342 2.046925 4.005984 5.647411 6.262027 4.623769 4.179517 3.993189 4.456532 3.806328 4.444131 4.624111 4.784049 4.414652 3.329365 5.220382 5.675549 5.724792 5.181394 5.543326 3.956095 6.110102 6.474481 5.360164 1.099816 4.543608 5.868894 6.604181 5.818651 6.383434 3.657024 7.195692 7.520186 6.408035 6.428688 6.037958 1.805483 1.804140 0.000000 0.3387159 0.1593942 0.1522094 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= 277 277 277 277 277 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 85644 LenC2= 14539 LenP2D= 45797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.50D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 277 277 277 277 277 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1546.14092211778 -1545.30504371752 0.835878400260 -1546.15249769031 -0.847453972791 -1546.51071319554 -0.358215505225 -1546.56952227733 -0.058809081792 -1546.61424224358 -0.044719966254 -1546.61778493493 -0.003542691347 -1546.61930129523 -0.001516360301 -1546.61965644790 -0.000355152672 -1546.61967719502 -0.000020747120 -1546.61951397294 0.000163222081 -1546.61952003172 -0.000006058776 -1546.61951633402 0.000003697703 -1546.61952148402 -0.000005150002 -1546.61952164962 -0.000000165604 -1546.61952166476 -0.000000015133 -1546.61952166498 -0.000000000225 -1546.61952166505 -0.000000000071 -1546.61952166514 -0.000000000091 -1546.61952167 19 1.541552221944e+03 -8.390026636568e+03 2.921352778067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267448 IEndB= 267448 NGot= 402653184 MDV= 402484459 LenX= 402484459 LenY= 402402222 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. 1.34330588e+00 -1.62929600e+00 1.39839781e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 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 -0.034130301 0.018925437 0.035407654 0.006003384 0.001499420 -0.004181908 -0.016088003 -0.004775350 -0.076743583 0.024607699 0.023182639 0.078016140 -0.064431605 0.002541560 -0.026783854 0.009084974 -0.008135130 0.006324594 -0.005267528 -0.000394971 -0.031638587 -0.007388678 0.002704302 -0.002897022 -0.006474401 0.003866032 0.004961572 0.012461982 0.001752342 0.079016012 -0.002276168 0.005184789 -0.004162332 0.033114916 -0.010376309 -0.004666240 -0.019880117 -0.023757428 -0.075019739 0.002342681 -0.003426274 -0.011992150 0.004217913 0.015071827 -0.003136441 0.008187056 -0.000026997 0.010265720 0.048613436 -0.007145143 0.024137980 -0.003228605 0.008182041 -0.001506313 0.003007915 -0.005116010 -0.012526186 0.008861803 -0.000977036 0.010524921 -0.001147216 -0.005297844 0.001387118 -0.008768649 0.006908794 0.001126501 0.009752260 0.013434523 -0.014681063 -0.006109352 -0.008342373 0.004529884 0.009897479 0.005960957 -0.005421211 -0.001210701 0.000943573 0.000264582 -0.001432603 0.000830775 0.000023441 0.001074521 -0.001050222 0.001003469 0.001930253 -0.001567433 -0.001524712 0.002541993 -0.001025484 0.000833058 0.001847971 -0.005259795 0.000661516 -0.003663203 0.001330397 0.001301921 -0.003697062 -0.001673385 0.002102806 -0.002477799 0.000290941 0.003523989 0.003109531 -0.000667404 0.005248144 -0.002475831 -0.002362757 0.001790259 -0.003439104 -0.007020418 -0.002561734 0.000654520 -0.006059883 0.006193872 0.002274638 -0.008152706 0.000797919 0.079016012 0.018971372 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1546.64554318839 -1546.64555303764 -0.000009849255 -1546.64555100967 0.000002027969 -1546.64555322790 -0.000002218226 -1546.64555326576 -0.000000037859 -1546.64555328411 -0.000000018357 -1546.64555328697 -0.000000002857 -1546.64555328706 -0.000000000090 -1546.64555328705 0.000000000011 -1546.64555328707 -0.000000000023 -1546.64555329 10 1.540156496456e+03 -8.315071257408e+03 2.884787708800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267448 IEndB= 267448 NGot= 402653184 MDV= 402484459 LenX= 402484459 LenY= 402402222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.721780 -18.807668 -18.780299 -18.775215 -18.748557 -14.063123 -10.016995 -10.016503 -10.014721 -9.992763 -9.991675 -9.978917 -9.962213 -9.958224 -9.950159 -9.949364 -9.940475 -9.940015 -9.937661 -9.936304 -9.915989 -9.915678 -9.913617 -9.907559 -9.902926 -9.200459 -7.026465 -7.013070 -7.011311 -0.985224 -0.977568 -0.969439 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105.840609 105.840297 562.023810 1.540156496456D+03 PT12626.800S 2018-03-30T23:08:40.000+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 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 0.119124 -0.295000 -0.149722 -0.132373 -0.196379 -0.324881 0.581091 0.297580 0.273293 -0.088679 0.301329 -0.686857 0.004957 -0.390433 0.247083 -0.371627 0.216585 -0.300757 -0.230116 -0.230001 -0.346610 -0.257193 -0.820416 -0.235829 -0.535671 0.290489 0.289336 0.267857 0.245112 0.245654 0.245327 0.233963 0.258505 0.297530 0.242293 0.229814 0.233727 0.226955 0.244939 0.00000 -14.06312 -10.01699 -10.01650 -10.01472 -9.99276 -9.99167 -9.97892 -9.96221 -9.95822 -9.95016 -9.94936 -9.94048 -9.94002 -9.93766 -9.93630 -9.91599 -9.91568 -9.91362 -9.90756 -9.90293 -9.20046 -7.02646 -7.01307 -7.01131 -0.98522 -0.97757 -0.96944 -0.96337 -0.88964 -0.82045 -0.80797 -0.78257 -0.75002 -0.71469 -0.70836 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22.77041 31.55697 41.52347 41.54205 41.55388 41.57790 217.78527 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 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-0.03411 0.19359 -0.28695 1.17456 0.81359 0.78781 0.38702 0.91570 0.71540 0.85461 0.14324 0.16873 0.10163 1.17432 0.81402 0.75531 0.35385 0.86722 0.86812 0.84948 -0.03964 -0.12174 0.15156 1.17450 0.81363 0.73404 0.86376 0.84577 0.81519 0.87028 0.20622 0.21995 0.08996 1.17453 0.81369 0.78480 0.33588 0.90027 0.73333 0.86488 0.15865 0.16984 0.06014 1.17439 0.81396 0.75575 0.56430 0.90800 0.74704 0.95362 0.05625 0.20009 0.20518 1.17443 0.81383 0.77363 0.32988 0.78917 0.90838 0.83822 0.01645 -0.05348 0.16450 1.17439 0.81397 0.75629 0.56104 0.90083 0.74868 0.95977 0.05974 0.19637 0.19527 1.17464 0.81405 0.79922 0.25754 0.87467 0.79751 0.77412 0.04375 0.13436 0.11643 1.17439 0.81401 0.75835 0.52968 0.89092 0.94440 0.77592 0.03657 0.18991 0.18835 1.17443 0.81412 0.75749 0.53848 0.92008 0.75961 0.92030 0.07670 0.22863 0.03853 1.17443 0.81411 0.75792 0.54113 0.93524 0.75403 0.90856 0.15244 0.21484 -0.02633 1.17431 0.81410 0.74682 0.53091 0.89500 0.92863 0.81704 0.03268 0.15175 0.24169 1.17438 0.81417 0.75225 0.53341 0.91693 0.90416 0.79698 0.14311 -0.00047 0.21338 1.17418 0.81429 0.72739 0.71627 0.90558 0.89977 0.93861 0.17938 0.19999 0.21690 1.17442 0.81412 0.75505 0.54610 0.90315 0.91635 0.78205 0.09817 0.02637 0.21966 1.17435 0.81429 0.74861 0.69218 0.97254 0.68987 0.97034 0.22339 0.05884 0.18755 0.50995 0.19782 0.50927 0.19634 0.51333 0.22660 0.51449 0.24203 0.51445 0.24157 0.51512 0.24486 0.51511 0.25274 0.50450 0.23889 0.50125 0.21968 0.50989 0.25328 0.51548 0.25633 0.51075 0.25713 0.51174 0.26323 0.51247 0.24158 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl 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 0.059190 -0.295791 -0.172587 -0.171453 -0.215855 -0.312380 0.535380 0.312541 0.279417 -0.062305 0.327505 -0.633288 0.003980 -0.378586 0.244991 -0.366337 0.213700 -0.302497 -0.228363 -0.226384 -0.332923 -0.248305 -0.772355 -0.235423 -0.531972 0.292227 0.294383 0.260068 0.243473 0.243981 0.240023 0.232145 0.256605 0.279072 0.236826 0.228185 0.232123 0.225034 0.245958 0.00000 1.32127380e+00 -1.31104764e+00 1.63036802e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3583 -3.3324 0.0414 4.7313 -130.5409 -132.8594 -168.1107 0.4054 -18.4957 -4.9340 13.2961 10.9776 -24.2737 0.4054 -18.4957 -4.9340 112.4978 -40.1791 -77.4455 -20.0983 -49.2497 19.4446 22.8046 -17.0896 -19.8965 -2.8821 -5762.6018 -1708.7644 -2251.7031 -123.5190 -142.9136 51.1794 35.1829 -3.7564 61.3723 -1420.3186 -1502.6688 -656.5483 60.5340 -7.3814 -9.3513 0 -1546.6455533 4.534E-9 1.547E-5 9.8853169,8.161566,-18.0468829,0.301428,-13.7510744,-3.6683198 C01 [X(C19H14Cl1N1O4)] 1.3212738 -1.3110476 0.0163037 @ 0.000014061 0.000007343 -0.000008695 -0.000030560 -0.000016467 -0.000043395 -0.000010152 0.000018524 0.000044126 -0.000015583 -0.000000883 -0.000036965 -0.000025018 -0.000016798 -0.000002149 0.000005491 -0.000033459 0.000033098 0.000016243 0.000013126 -0.000007627 0.000007836 0.000007158 0.000015347 -0.000012392 0.000001255 -0.000029740 -0.000014690 0.000008872 -0.000027136 -0.000025945 0.000025948 -0.000002843 -0.000004373 -0.000004368 -0.000012416 0.000016755 -0.000008983 0.000017726 -0.000007500 0.000003551 -0.000001414 0.000043441 -0.000018576 0.000026777 -0.000003182 0.000005020 -0.000007682 0.000038353 0.000005131 0.000016060 0.000017888 -0.000030678 -0.000000011 -0.000008162 0.000003862 0.000000582 -0.000008963 0.000001619 -0.000010743 -0.000024165 0.000016360 0.000003226 0.000012975 0.000003997 0.000000301 0.000003104 0.000019420 0.000029167 0.000013999 -0.000013098 0.000001903 0.000000361 0.000019529 0.000026177 -0.000001812 -0.000000629 -0.000004267 0.000002987 0.000001237 -0.000007360 -0.000001838 0.000005368 0.000005264 -0.000004460 0.000000150 -0.000007154 -0.000001454 0.000003306 -0.000007249 0.000006407 -0.000003453 0.000002819 0.000005528 0.000003057 0.000006871 -0.000004964 -0.000005914 -0.000004262 0.000007161 -0.000021604 -0.000017811 -0.000003450 -0.000017999 -0.000004283 0.000007694 0.000000464 0.000006779 -0.000003555 0.000000249 -0.000001855 -0.000008522 0.000003581 0.000006131 0.000000455 0.000014783 0.000002702 341.66059999999976 AuxInfo=1/0/N:23,25,20,19,22,24,16,14,18,21,17,9,8,11,15,12,7,13,10,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:39ClOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s3s7s8;s6;s1s7;s4s9s12;s8;s2s11;s9;s5s6;s11;s14;s16s19;s15;s18;s17;s21s22;s2;s14;s16;s18;s19;s20;s21;s22;s23;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000282598 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H14ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.66059999999976 0 1 AuxInfo=1/0/N:23,25,20,19,22,24,16,14,18,21,17,9,8,11,15,12,7,13,10,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:39ClOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s3s7s8;s6;s1s7;s4s9s12;s8;s2s11;s9;s5s6;s11;s14;s16s19;s15;s18;s17;s21s22;s2;s14;s16;s18;s19;s20;s21;s22;s23;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-384.inp" -scrdir="/scratch/" chk=000282598-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 000282598 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000211 0.000051 0.046131 0.010273 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.460895e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2343.4815684150 286 668 286 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.66059999999976 AuxInfo=1/0/N:23,25,20,19,22,24,16,14,18,21,17,9,8,11,15,12,7,13,10,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:39ClOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s3s7s8;s6;s1s7;s4s9s12;s8;s2s11;s9;s5s6;s11;s14;s16s19;s15;s18;s17;s21s22;s2;s14;s16;s18;s19;s20;s21;s22;s23;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.179787 0.000000 5.186975 3.336284 0.000000 2.981317 4.957682 5.496569 0.000000 5.059186 4.528111 3.833159 7.135558 0.000000 3.109748 2.784104 2.796268 4.877796 2.344817 0.000000 2.776137 2.704775 2.410986 3.678481 3.629640 1.421128 0.000000 4.695315 3.800813 2.411996 3.697669 5.692521 3.846464 2.571496 0.000000 4.166404 4.216962 3.689181 2.417268 6.462159 4.346293 2.929840 1.421229 0.000000 4.182131 3.005126 1.267059 4.229893 4.217922 2.496930 1.509525 1.491113 2.533073 0.000000 3.218860 2.404871 3.858551 5.345211 2.798959 1.448595 2.470961 4.826537 5.171433 3.585277 0.000000 1.800355 3.273532 3.646814 2.413337 4.732896 2.466736 1.382471 2.897319 2.537378 2.502411 3.109255 0.000000 2.782422 4.019210 4.226938 1.269696 6.103935 3.845795 2.531582 2.542410 1.497656 2.960218 4.486009 1.486827 0.000000 6.111141 4.732313 2.855275 4.871823 6.568768 5.004316 3.867523 1.416148 2.455619 2.508915 5.998311 4.313235 3.835946 0.000000 3.828301 1.401238 4.087042 5.416654 3.949372 2.495853 3.003611 4.830732 5.143873 3.803018 1.428080 3.507896 4.596988 5.900766 0.000000 5.291536 5.386304 4.865046 2.851792 7.859797 5.761075 4.344772 2.454644 1.415149 3.826397 6.544301 3.834053 2.510162 2.831080 6.403950 0.000000 4.204230 3.974395 2.940094 6.004173 1.257022 1.438314 2.496209 4.543434 5.266182 3.109167 2.491115 3.629955 4.940326 5.494909 3.654962 6.656839 0.000000 3.622422 3.701290 5.104159 6.241244 2.896712 2.482186 3.660261 6.147875 6.406411 4.886853 1.412093 4.104802 5.542170 7.349912 2.450101 7.775931 3.035355 0.000000 6.921665 5.793881 4.264360 5.097040 7.943021 6.267260 5.020008 2.448545 2.830638 3.806471 7.210062 5.177962 4.328087 1.410117 7.021110 2.450804 6.834573 8.564252 0.000000 6.574327 6.072532 5.094001 4.261660 8.509444 6.584099 5.211185 2.829113 2.447739 4.320101 7.443494 4.984957 3.809699 2.449199 7.237963 1.410547 7.333064 8.750053 1.417647 0.000000 4.652277 2.483259 5.443084 6.362847 4.873517 3.787066 4.378253 6.153093 6.361707 5.201277 2.460585 4.698677 5.719684 7.190015 1.414990 7.540319 4.833388 2.822421 8.245785 8.400459 0.000000 4.490621 4.231766 6.239210 7.082015 4.063463 3.777548 4.852361 7.231972 7.420345 6.037174 2.453897 5.162168 6.506160 8.417607 2.832321 8.736273 4.380664 1.409572 9.591931 9.733024 2.448699 0.000000 4.708846 5.010902 2.977887 6.045341 2.429662 2.528921 2.909235 4.347383 5.110875 3.141888 3.857136 3.925279 4.981370 5.145401 4.960133 6.392811 1.520991 4.431765 6.416524 6.954996 6.233815 5.818831 0.000000 4.938154 3.756028 6.377818 7.131618 4.916897 4.281399 5.137252 7.230435 7.397023 6.163564 2.833291 5.405211 6.578266 8.344776 2.448572 8.628333 5.122445 2.439883 9.447764 9.573918 1.411583 1.411859 6.590740 0.000000 5.386624 1.466282 4.284387 5.721799 5.818307 4.240708 4.061763 4.528927 4.902511 4.062662 3.745331 4.485052 4.908664 5.185797 2.460343 5.820003 5.361620 4.906640 6.056478 6.337930 2.886266 5.134024 6.372643 4.295461 0.000000 6.704812 4.888965 2.511629 5.823858 6.316049 5.089853 4.186104 2.162838 3.436924 2.687448 6.106743 4.918867 4.703135 1.094476 6.034249 3.925292 5.360435 7.443877 2.190908 3.451423 7.323646 8.518919 4.995832 8.463480 5.318730 0.000000 5.326735 5.971148 5.814736 2.500269 8.538035 6.351442 4.946099 3.435296 2.160839 4.691957 7.031004 4.155205 2.682852 3.925107 6.885207 1.094312 7.331205 8.175146 3.453231 2.192352 7.925382 9.070346 7.102292 8.954673 6.379635 5.019109 0.000000 3.755207 4.566283 5.371269 6.527806 2.582934 2.688838 3.923018 6.477678 6.743162 5.181817 2.163047 4.366870 5.846172 7.686532 3.436290 8.127749 2.821067 1.092522 8.920290 9.113483 3.914909 2.175407 4.050166 3.432688 5.865335 7.761860 8.520712 0.000000 8.002139 6.632472 4.927243 6.169276 8.699658 7.175605 5.995318 3.440939 3.925606 4.682711 8.128504 6.244955 5.423018 2.175281 7.902430 3.441685 7.641069 9.495834 1.094971 2.181622 9.108104 10.517800 7.164275 10.341477 6.773688 2.530008 4.360623 9.853678 0.000000 7.465227 7.061053 6.167203 4.920279 9.601760 7.661904 6.277746 3.924177 3.439501 5.415145 8.493439 5.960284 4.683560 3.440517 8.242389 2.174635 8.420016 9.791609 2.181736 1.095065 9.355940 10.745423 8.004801 10.545686 7.216546 4.359162 2.530556 10.162144 2.511669 0.000000 5.408769 2.753477 5.949971 6.740294 5.833721 4.673997 5.075218 6.502719 6.681320 5.715237 3.454909 5.333556 6.152257 7.431223 2.181804 7.737293 5.760792 3.916138 8.388312 8.525234 1.093755 3.436256 7.118642 2.171644 2.562307 7.575133 8.102643 5.008640 9.199406 9.420721 0.000000 5.155680 5.325696 7.195244 7.904927 4.595329 4.652470 5.781690 8.231678 8.389822 7.014720 3.441386 6.038945 7.402921 9.436181 3.926522 9.708009 5.069205 2.172256 10.619386 10.740840 3.442192 1.094213 6.455552 2.181004 6.205674 9.528797 10.001418 2.504386 11.554126 11.751723 4.341702 0.000000 5.246608 5.964530 4.048824 6.818231 2.608263 3.326945 3.875782 5.398053 6.084133 4.236232 4.502197 4.754630 5.848712 6.175971 5.740808 7.338144 2.132519 4.774856 7.410570 7.922982 6.919195 6.138036 1.102272 7.084243 7.352648 6.006733 7.992652 4.159227 8.135050 8.949304 7.871049 6.612803 0.000000 5.579940 5.212778 2.562557 6.573834 2.879754 3.142184 3.375285 4.242400 5.247936 3.100418 4.460190 4.532722 5.421765 4.754542 5.372357 6.451654 2.152271 5.182569 6.054003 6.794694 6.676302 6.519936 1.102617 7.164837 6.446245 4.398069 7.282106 4.917731 6.671600 7.833576 7.471493 7.212216 1.784701 0.000000 4.151638 5.034555 3.061785 5.163835 3.325940 2.659597 2.534211 3.768289 4.329913 2.820696 4.070594 3.273797 4.161702 4.670630 5.110565 5.557466 2.207581 4.752794 5.822896 6.200138 6.438741 6.156461 1.102193 6.877364 6.401050 4.731314 6.199380 4.414946 6.640458 7.219686 7.289758 6.833525 1.797633 1.792793 0.000000 5.840323 4.647782 7.411400 7.984470 5.900427 5.376657 6.206876 8.231186 8.354404 7.210245 3.928591 6.408060 7.516632 9.322261 3.437156 9.535532 6.188519 3.435129 10.388297 10.484255 2.170619 2.180086 7.667729 1.095310 4.941963 9.442749 9.814637 4.342461 11.268803 11.425913 2.490689 2.518861 8.128908 8.234025 7.967930 0.000000 6.190445 2.130512 4.704637 6.786676 5.868519 4.686780 4.780084 5.373026 5.901984 4.745457 4.050440 5.375899 5.934918 5.917570 2.751018 6.845000 5.632347 5.064510 6.854579 7.273589 2.863424 5.125984 6.754505 4.185967 1.106273 5.874745 7.452436 6.052609 7.483404 8.155176 2.401604 6.149115 7.683335 6.760125 6.949028 4.713481 0.000000 5.361487 2.132619 5.203510 5.588510 6.562752 4.834763 4.584010 5.089980 5.173112 4.785226 4.174023 4.698810 4.995769 5.833130 2.819499 5.973400 6.086629 5.201157 6.549047 6.611532 2.890276 5.242507 7.121957 4.254131 1.106667 6.121098 6.359723 6.208048 7.309793 7.409941 2.330274 6.272960 8.079166 7.307199 7.053958 4.755738 1.812828 0.000000 5.813342 2.046925 4.005984 5.647411 6.262027 4.623769 4.179517 3.993190 4.456533 3.806328 4.444132 4.624111 4.784049 4.414652 3.329365 5.220382 5.675549 5.724792 5.181394 5.543326 3.956094 6.110102 6.474481 5.360164 1.099816 4.543608 5.868894 6.604181 5.818651 6.383434 3.657024 7.195692 7.520186 6.408035 6.428688 6.037958 1.805483 1.804139 0.000000 C19H14ClNO4 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 0 341.66059999999976 AuxInfo=1/0/N:23,25,20,19,22,24,16,14,18,21,17,9,8,11,15,12,7,13,10,1,6,5,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:39ClOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s3s7s8;s6;s1s7;s4s9s12;s8;s2s11;s9;s5s6;s11;s14;s16s19;s15;s18;s17;s21s22;s2;s14;s16;s18;s19;s20;s21;s22;s23;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3387159 0.1593943 0.1522095 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= 16653 NPrTT= 85644 LenC2= 14539 LenP2D= 45797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.50D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 277 277 277 277 277 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1546.16483370456 -1544.66188471311 1.502948991459 -1545.91737289809 -1.255488184980 -1546.28259555965 -0.365222661568 -1546.60797917341 -0.325383613760 -1546.63177655863 -0.023797385215 -1546.64343327554 -0.011656716907 -1546.64503427899 -0.001601003459 -1546.64537479687 -0.000340517879 -1546.64542972727 -0.000054930395 -1546.64544560054 -0.000015873276 -1546.64544920470 -0.000003604154 -1546.64553759371 -0.000088389014 -1546.64554296879 -0.000005375074 -1546.64553698500 0.000005983790 -1546.64554394613 -0.000006961132 -1546.64554432081 -0.000000374686 -1546.64554434198 -0.000000021169 -1546.64554434289 -0.000000000905 -1546.64554434291 -0.000000000019 -1546.64554434288 0.000000000025 -1546.64554434298 -0.000000000095 -1546.64554434 22 1.540156599869e+03 -8.315071502634e+03 2.884787790007e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267916 IEndB= 267916 NGot= 402653184 MDV= 402483991 LenX= 402483991 LenY= 402401754 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652504 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= 790000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 1.50D+03 2.30D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 3.21D+02 2.29D+00. 117 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.63D+00 1.81D-01. 117 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.08D-03 1.91D-03. 99 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 2.33D-07 3.24D-05. 22 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 2.67D-11 3.42D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 7.38D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 592 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.443 13.928 221.068 -14.475 19.401 192.697 715.952 118.207 575.881 2.525 167.286 443.569 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7956.200S 2018-03-30T23:42:02.000+02:00 -100.72178 -18.80766 -18.78031 -18.77522 -18.74856 -14.06313 -10.01699 -10.01651 -10.01472 -9.99276 -9.99167 -9.97891 -9.96221 -9.95822 -9.95016 -9.94936 -9.94047 -9.94001 -9.93766 -9.93630 -9.91599 -9.91567 -9.91362 -9.90756 -9.90293 -9.20046 -7.02647 -7.01308 -7.01132 -0.98522 -0.97757 -0.96944 -0.96337 -0.88964 -0.82045 -0.80796 -0.78256 -0.75002 -0.71469 -0.70836 -0.69931 -0.69018 -0.66838 -0.64647 -0.63587 -0.60411 -0.58387 -0.57769 -0.54877 -0.54536 -0.52227 -0.50748 -0.50003 -0.47697 -0.46500 -0.44704 -0.44350 -0.43300 -0.42668 -0.42398 -0.41986 -0.41171 -0.40971 -0.40487 -0.40310 -0.39743 -0.38567 -0.38230 -0.37952 -0.37565 -0.36449 -0.35388 -0.35123 -0.34968 -0.34622 -0.34028 -0.33128 -0.32561 -0.31941 -0.31484 -0.29848 -0.28874 -0.28131 -0.26948 -0.26185 -0.25741 -0.24579 -0.23547 -0.22835 -0.22021 -0.21047 -0.19883 -0.15814 -0.09163 -0.07326 -0.05814 -0.03390 -0.02734 -0.02527 -0.01693 0.01687 0.02756 0.08048 0.08296 0.08618 0.09182 0.09589 0.11068 0.11116 0.11452 0.12488 0.12784 0.13251 0.13480 0.13930 0.14895 0.15411 0.15596 0.15846 0.16111 0.16439 0.17304 0.17582 0.18783 0.19208 0.19889 0.20400 0.20672 0.22145 0.22188 0.23351 0.23854 0.24749 0.25095 0.25259 0.26050 0.26232 0.26780 0.27054 0.27945 0.28529 0.28608 0.29151 0.29274 0.30092 0.30760 0.31597 0.32255 0.33086 0.33187 0.33666 0.34248 0.34700 0.34883 0.35531 0.36257 0.36643 0.36772 0.37516 0.37805 0.38432 0.38932 0.39153 0.39483 0.39985 0.40692 0.41365 0.41429 0.41903 0.42833 0.43688 0.44004 0.44965 0.45972 0.46435 0.46967 0.48014 0.48391 0.49870 0.50617 0.51004 0.51528 0.52640 0.53290 0.53681 0.55444 0.55764 0.56829 0.59576 0.59606 0.59918 0.60871 0.62576 0.62975 0.64290 0.65152 0.65905 0.67169 0.68579 0.69284 0.70802 0.72026 0.73052 0.74554 0.76497 0.77219 0.78390 0.80111 0.81598 0.82821 0.84331 0.85261 0.85446 0.86517 0.87565 0.88366 0.91198 0.91805 0.92685 0.93205 0.95094 0.96284 0.96388 0.97397 0.99023 0.99893 1.01150 1.02532 1.03587 1.03866 1.04466 1.05905 1.06894 1.07525 1.09672 1.10913 1.11611 1.13270 1.15101 1.16431 1.17302 1.18637 1.18666 1.22502 1.25203 1.27548 1.29347 1.30761 1.32016 1.39320 1.45501 1.48187 1.54833 1.65227 1.68914 1.75989 1.81969 5.87782 5.90587 5.94669 8.87285 22.23686 22.31861 22.42549 22.44215 22.50577 22.53163 22.54200 22.55117 22.57926 22.58668 22.60928 22.61790 22.66014 22.66703 22.67315 22.69362 22.73177 22.76243 22.77042 31.55697 41.52347 41.54205 41.55388 41.57789 217.78526 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl 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 0.059291 -0.295779 -0.172537 -0.171475 -0.215739 -0.312246 0.535430 0.312523 0.279440 -0.062412 0.327537 -0.633532 0.004191 -0.378637 0.245080 -0.366332 0.213410 -0.302478 -0.228383 -0.226363 -0.332887 -0.248344 -0.772290 -0.235456 -0.532120 0.292234 0.294372 0.260026 0.243480 0.243961 0.240014 0.232152 0.256590 0.279083 0.236807 0.228192 0.232140 0.225058 0.246000 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 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 0.059291 -0.295779 -0.172537 -0.171475 -0.215739 -0.312246 0.535430 0.312523 0.279440 -0.062412 0.327537 -0.633532 0.004191 -0.086403 0.245080 -0.071960 0.213410 -0.042451 0.015097 0.017597 -0.092874 -0.016191 0.000189 -0.007263 0.171078 0.00000 -1.31783712e+00 -6.86943236e-01 1.12069744e+00 3.66443129e+02 1.39284945e+01 2.21067955e+02 -1.44754007e+01 1.94009936e+01 1.92697170e+02 -4.8928 -3.1065 -0.0008 0.0008 0.0020 8.2858 23.0949 32.9666 43.9647 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0474 32.9596 43.9624 58.6824 67.3890 83.5709 91.7654 103.0339 124.0613 128.0628 152.9137 169.9098 180.5042 193.3946 203.7644 234.5268 245.8866 263.4137 291.5184 311.9449 320.9936 334.2441 369.8627 372.3784 393.4993 420.7273 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