Gaussian 09 GINC-KIMIK2079 CBGUSER 000272219 EM64L-G09RevD.01 9-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 371.1321999999997 0 1 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,9,11,10,12,7,8,17,18,15,16,13,14,1,2,5,6,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:40ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s3s5s7;s4s6s8;s5;s6;s1s15;s2s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s9;s10;s11;s12;s5;s6;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24736.inp" -scrdir="/scratch/" chk=000272219.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 000272219 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 35 16 16 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 17 18 13 14 13 15 31 14 16 32 9 11 13 10 12 14 10 27 28 12 29 30 17 19 18 20 21 22 23 33 24 34 25 35 26 36 25 37 26 38 39 40 1.7265 1.7265 1.2126 1.2126 1.4118 1.4272 1.0264 1.4118 1.4272 1.0264 1.4006 1.4002 1.5039 1.4002 1.4006 1.5039 1.3975 1.0924 1.0915 1.3975 1.0915 1.0924 1.4134 1.4085 1.4134 1.4085 1.3952 1.3952 1.3946 1.0975 1.3946 1.0975 1.3965 1.0913 1.3965 1.0913 1.3993 1.0912 1.3993 1.0912 1.0884 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 15 14 14 16 9 9 11 10 10 12 7 7 10 8 8 9 7 7 12 8 8 11 3 3 5 4 4 6 5 5 17 6 6 18 1 1 15 2 2 16 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 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 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 24 24 24 25 25 25 26 26 26 15 31 31 16 32 32 11 13 13 12 14 14 10 27 27 9 28 28 12 29 29 11 30 30 5 7 7 6 8 8 17 19 19 18 20 20 15 21 21 16 22 22 23 33 33 24 34 34 25 35 35 26 36 36 25 37 37 26 38 38 23 39 39 24 40 40 125.6863 117.73 116.5763 125.6834 117.7312 116.5781 120.7708 118.6208 120.5672 120.7707 120.5672 118.6209 119.6224 120.1233 120.2504 119.6002 120.4637 119.9288 119.6002 120.4637 119.9288 119.6224 120.1232 120.2505 123.5731 123.7234 112.7 123.5719 123.7241 112.7005 119.5118 122.298 118.19 119.5141 122.2954 118.1903 120.6191 117.9079 121.473 120.6199 117.9075 121.4726 120.2014 120.0297 119.769 120.2014 120.0288 119.7698 119.5241 119.9673 120.5086 119.5242 119.9673 120.5085 120.8822 119.2925 119.8253 120.8821 119.2924 119.8255 119.7293 120.0058 120.2648 119.7294 120.0058 120.2648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 31 31 13 13 31 31 16 16 32 32 14 14 32 32 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 7 7 27 27 7 7 29 29 5 5 19 19 5 5 17 17 6 6 20 20 6 6 18 18 1 1 15 15 2 2 16 16 15 15 33 33 16 16 34 34 17 17 35 35 18 18 36 36 19 19 37 37 20 20 38 38 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 10 10 10 10 12 12 12 12 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 3 7 3 7 17 19 17 19 4 8 4 8 18 20 18 20 10 27 10 27 12 29 12 29 3 5 3 5 9 28 9 28 11 30 11 30 4 6 4 6 8 28 8 28 8 30 8 30 1 21 1 21 23 33 23 33 2 22 2 22 24 34 24 34 25 35 25 35 26 36 26 36 25 37 25 37 26 38 26 38 23 39 23 39 24 40 24 40 21 39 21 39 22 40 22 40 1.1671 -179.4884 -177.8145 1.5301 -179.5985 0.5556 -0.6065 179.5477 1.167 -179.4882 -177.8146 1.5302 -179.5989 0.5552 -0.6069 179.5472 -1.0736 178.2152 -178.7518 0.537 0.678 -178.3331 178.311 -0.7001 60.533 -118.8104 -117.1502 63.5064 0.6781 -178.3331 178.3108 -0.7003 -1.0736 178.2151 -178.7516 0.5371 -117.1499 63.5064 60.533 -118.8107 0.3925 179.4091 -178.8953 0.1212 0.3926 -178.8952 179.4091 0.1213 0.0783 -179.8835 179.9304 -0.0314 179.8628 -0.1459 0.015 -179.9936 0.0781 -179.8836 179.9303 -0.0313 179.8629 -0.1459 0.015 -179.9937 -179.9424 0.0509 0.0204 -179.9864 -179.9424 0.0509 0.0203 -179.9864 0.012 -179.989 -179.9794 0.0196 0.012 -179.9891 -179.9793 0.0197 0.0073 -179.9999 -179.9859 0.0068 0.0073 -179.9999 -179.9859 0.0069 -0.0235 179.9838 179.9776 -0.0151 -0.0235 179.9838 179.9776 -0.0151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 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= 18528 NPrTT= 94114 LenC2= 13421 LenP2D= 40918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.32D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00380 0.00714 0.01135 0.01248 0.01332 0.01438 0.01440 0.01472 0.01535 0.01698 0.01724 0.01759 0.01762 0.01956 0.01967 0.02031 0.02032 0.02061 0.02068 0.02090 0.02093 0.02098 0.02102 0.02105 0.02107 0.02110 0.02115 0.02115 0.02116 0.02127 0.02128 0.02136 0.02136 0.02144 0.02144 0.02225 0.04703 0.14043 0.15735 0.15853 0.15986 0.15997 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16121 0.19007 0.21979 0.22000 0.22001 0.22005 0.22492 0.22753 0.22960 0.23098 0.23926 0.24223 0.24485 0.24880 0.24983 0.24998 0.25000 0.25000 0.25000 0.25421 0.27389 0.30362 0.31969 0.32885 0.33546 0.33958 0.33973 0.34532 0.34552 0.34644 0.34646 0.34663 0.34671 0.34678 0.34959 0.34992 0.35034 0.37907 0.40921 0.41328 0.41393 0.41639 0.41664 0.41851 0.41886 0.42991 0.43330 0.43683 0.43718 0.44399 0.44491 0.45206 0.45383 0.45652 0.45729 0.46074 0.46113 0.46242 0.46481 0.47526 0.50718 0.53454 0.89506 0.98717 RFO step: Lambda=-4.06042117D-07. 1 2 0.00075561 0.00000046 0.00000077 0.00000076 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 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 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 3.48041 3.48041 2.39941 2.39941 2.63840 2.67285 1.93604 2.63839 2.67285 1.93604 2.67961 2.68553 2.85148 2.68553 2.67961 2.85148 2.65838 2.06829 2.07233 2.65838 2.07233 2.06829 2.68976 2.69064 2.68976 2.69063 2.64929 2.64929 2.66427 2.06218 2.66427 2.06218 2.67295 2.06660 2.67295 2.06660 2.67046 2.06923 2.67047 2.06923 2.06808 2.06808 2.23832 2.04834 1.99616 2.23830 2.04835 1.99617 2.07516 2.04011 2.16735 2.07516 2.16735 2.04011 2.10733 2.05956 2.11617 2.10036 2.11747 2.06461 2.10036 2.11747 2.06461 2.10733 2.05956 2.11617 2.15639 2.11822 2.00851 2.15637 2.11822 2.00851 2.07315 2.16173 2.04830 2.07317 2.16171 2.04830 2.07338 2.06563 2.14417 2.07338 2.06563 2.14417 2.09813 2.06267 2.12238 2.09813 2.06267 2.12238 2.07524 2.09382 2.11412 2.07524 2.09382 2.11412 2.11494 2.07528 2.09296 2.11494 2.07528 2.09296 2.08558 2.08857 2.10903 2.08559 2.08857 2.10903 0.06448 -3.09029 -3.04641 0.08200 3.13072 -0.00906 -0.04081 3.10260 0.06446 -3.09029 -3.04643 0.08201 3.13072 -0.00906 -0.04082 3.10259 -0.02981 3.09505 -3.13669 -0.01184 0.02490 -3.07447 3.12908 0.02971 0.30239 -2.82634 -2.80248 0.35198 0.02490 -3.07447 3.12908 0.02971 -0.02981 3.09505 -3.13670 -0.01184 -2.80247 0.35196 0.30240 -2.82636 0.00490 3.10553 -3.11941 -0.01878 0.00490 -3.11941 3.10553 -0.01878 0.00150 -3.13783 3.14139 0.00206 3.13674 -0.00742 -0.00306 3.13597 0.00150 -3.13783 3.14139 0.00206 3.13674 -0.00741 -0.00306 3.13597 -3.13965 0.00092 -0.00031 3.14026 -3.13965 0.00092 -0.00031 3.14026 0.00242 -3.14068 -3.13653 0.00356 0.00242 -3.14068 -3.13653 0.00356 -0.00046 3.14152 -3.14102 0.00096 -0.00046 3.14152 -3.14102 0.00096 -0.00059 3.14061 -3.14066 0.00054 -0.00059 3.14061 -3.14066 0.00054 -0.00009 -0.00009 0.00016 0.00016 -0.00007 0.00000 -0.00001 -0.00006 0.00001 -0.00001 -0.00006 0.00002 0.00002 0.00002 -0.00006 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00010 0.00000 -0.00010 0.00000 -0.00004 -0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00005 -0.00004 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00005 -0.00012 0.00017 -0.00005 -0.00012 0.00017 -0.00003 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00007 0.00007 0.00000 -0.00008 0.00007 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 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-0.00003 -0.00001 -0.00009 0.00003 0.00006 -0.00009 0.00003 0.00006 0.00006 -0.00011 0.00005 0.00006 -0.00011 0.00006 -0.00046 -0.00038 -0.00022 -0.00014 0.00084 0.00059 0.00060 0.00035 -0.00040 -0.00043 -0.00017 -0.00020 0.00084 0.00059 0.00060 0.00036 0.00032 0.00044 -0.00025 -0.00013 -0.00060 -0.00103 0.00002 -0.00042 0.00014 0.00007 -0.00046 -0.00053 -0.00060 -0.00103 0.00002 -0.00042 0.00032 0.00043 -0.00025 -0.00013 -0.00053 -0.00050 0.00007 0.00010 0.00028 0.00071 0.00016 0.00059 0.00028 0.00016 0.00071 0.00059 -0.00022 -0.00024 0.00001 -0.00001 0.00009 -0.00009 -0.00016 -0.00034 -0.00022 -0.00024 0.00002 -0.00001 0.00009 -0.00009 -0.00016 -0.00034 0.00007 -0.00003 0.00010 -0.00001 0.00007 -0.00003 0.00010 -0.00001 0.00024 -0.00010 0.00043 0.00009 0.00024 -0.00010 0.00043 0.00009 -0.00002 0.00015 0.00009 0.00026 -0.00002 0.00015 0.00009 0.00026 -0.00015 -0.00032 0.00019 0.00002 -0.00015 -0.00032 0.00019 0.00002 -0.00034 -0.00034 0.00018 0.00018 -0.00018 0.00001 -0.00001 -0.00018 0.00002 -0.00001 -0.00008 0.00002 0.00005 0.00002 -0.00008 0.00004 0.00004 -0.00005 -0.00001 0.00004 -0.00001 -0.00005 -0.00013 -0.00003 -0.00014 -0.00003 -0.00006 -0.00006 -0.00001 0.00005 0.00000 0.00004 -0.00002 0.00000 -0.00002 0.00000 -0.00007 -0.00002 -0.00007 -0.00002 -0.00001 -0.00001 0.00011 -0.00016 0.00004 0.00016 -0.00018 0.00001 -0.00014 0.00000 0.00015 -0.00013 0.00015 0.00000 0.00009 -0.00006 -0.00003 0.00005 0.00017 -0.00021 0.00005 0.00017 -0.00021 0.00009 -0.00006 -0.00003 -0.00017 -0.00040 0.00057 -0.00014 -0.00042 0.00055 -0.00004 -0.00007 0.00011 -0.00007 -0.00003 0.00011 -0.00019 0.00028 -0.00009 -0.00020 0.00029 -0.00008 -0.00003 -0.00009 0.00012 -0.00003 -0.00009 0.00011 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00008 0.00003 0.00005 -0.00007 0.00003 0.00005 0.00006 -0.00011 0.00005 0.00006 -0.00011 0.00005 -0.00021 -0.00042 0.00015 -0.00006 0.00082 0.00057 0.00047 0.00021 -0.00016 -0.00047 0.00020 -0.00012 0.00082 0.00057 0.00047 0.00022 0.00021 0.00037 -0.00025 -0.00010 -0.00048 -0.00081 0.00002 -0.00031 -0.00040 -0.00020 -0.00089 -0.00069 -0.00048 -0.00081 0.00002 -0.00031 0.00022 0.00036 -0.00025 -0.00010 -0.00097 -0.00066 -0.00047 -0.00017 0.00027 0.00060 0.00011 0.00044 0.00027 0.00011 0.00059 0.00044 -0.00019 -0.00024 0.00005 0.00000 0.00008 -0.00009 -0.00017 -0.00033 -0.00019 -0.00024 0.00005 0.00000 0.00007 -0.00009 -0.00017 -0.00034 0.00006 -0.00005 0.00011 0.00000 0.00006 -0.00005 0.00011 0.00000 0.00024 -0.00007 0.00041 0.00010 0.00024 -0.00007 0.00041 0.00010 -0.00004 0.00012 0.00007 0.00024 -0.00004 0.00012 0.00007 0.00024 -0.00013 -0.00030 0.00018 0.00001 -0.00013 -0.00030 0.00018 0.00001 3.48007 3.48007 2.39960 2.39960 2.63821 2.67286 1.93604 2.63822 2.67286 1.93604 2.67953 2.68555 2.85152 2.68555 2.67953 2.85152 2.65842 2.06823 2.07233 2.65842 2.07233 2.06823 2.68963 2.69061 2.68962 2.69061 2.64923 2.64923 2.66427 2.06223 2.66427 2.06222 2.67293 2.06661 2.67293 2.06661 2.67039 2.06921 2.67039 2.06921 2.06807 2.06807 2.23844 2.04818 1.99620 2.23846 2.04817 1.99619 2.07502 2.04011 2.16750 2.07502 2.16750 2.04011 2.10742 2.05950 2.11614 2.10041 2.11764 2.06440 2.10041 2.11764 2.06440 2.10742 2.05950 2.11614 2.15622 2.11781 2.00907 2.15624 2.11780 2.00906 2.07311 2.16166 2.04841 2.07309 2.16168 2.04841 2.07319 2.06591 2.14408 2.07318 2.06592 2.14409 2.09810 2.06258 2.12250 2.09810 2.06258 2.12250 2.07526 2.09381 2.11411 2.07526 2.09381 2.11411 2.11487 2.07531 2.09301 2.11487 2.07531 2.09301 2.08564 2.08846 2.10908 2.08564 2.08846 2.10908 0.06426 -3.09072 -3.04627 0.08194 3.13154 -0.00849 -0.04034 3.10281 0.06430 -3.09076 -3.04623 0.08189 3.13154 -0.00849 -0.04034 3.10281 -0.02959 3.09542 -3.13695 -0.01194 0.02442 -3.07528 3.12910 0.02940 0.30199 -2.82654 -2.80337 0.35129 0.02442 -3.07528 3.12910 0.02940 -0.02959 3.09542 -3.13695 -0.01194 -2.80343 0.35130 0.30193 -2.82652 0.00517 3.10613 -3.11930 -0.01834 0.00517 -3.11930 3.10612 -0.01834 0.00131 -3.13807 3.14144 0.00206 3.13681 -0.00750 -0.00324 3.13563 0.00131 -3.13807 3.14144 0.00206 3.13681 -0.00750 -0.00324 3.13564 -3.13959 0.00087 -0.00020 3.14026 -3.13959 0.00087 -0.00020 3.14026 0.00266 -3.14075 -3.13612 0.00366 0.00266 -3.14075 -3.13612 0.00366 -0.00050 -3.14154 -3.14095 0.00120 -0.00050 -3.14154 -3.14095 0.00120 -0.00073 3.14031 -3.14048 0.00055 -0.00073 3.14031 -3.14048 0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000035 0.002422 0.000756 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.026525e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 17 18 13 14 13 15 31 14 16 32 9 11 13 10 12 14 10 27 28 12 29 30 17 19 18 20 21 22 23 33 24 34 25 35 26 36 25 37 26 38 39 40 1.8418 1.8418 1.2697 1.2697 1.3962 1.4144 1.0245 1.3962 1.4144 1.0245 1.418 1.4211 1.5089 1.4211 1.418 1.5089 1.4068 1.0945 1.0966 1.4068 1.0966 1.0945 1.4234 1.4238 1.4234 1.4238 1.4019 1.4019 1.4099 1.0913 1.4099 1.0913 1.4145 1.0936 1.4145 1.0936 1.4131 1.095 1.4131 1.095 1.0944 1.0944 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 13 13 15 14 14 16 9 9 11 10 10 12 7 7 10 8 8 9 7 7 12 8 8 11 3 3 5 4 4 6 5 5 17 6 6 18 1 1 15 2 2 16 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 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 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 24 24 24 25 25 25 26 26 26 15 31 31 16 32 32 11 13 13 12 14 14 10 27 27 9 28 28 12 29 29 11 30 30 5 7 7 6 8 8 17 19 19 18 20 20 15 21 21 16 22 22 23 33 33 24 34 34 25 35 35 26 36 36 25 37 37 26 38 38 23 39 39 24 40 40 128.2465 117.3613 114.3716 128.245 117.3621 114.3723 118.8979 116.8896 124.1799 118.8978 124.1801 116.8895 120.7413 118.0041 121.2476 120.3417 121.3222 118.2933 120.3416 121.3222 118.2934 120.7413 118.004 121.2476 123.5519 121.3648 115.0789 123.551 121.3652 115.0794 118.7827 123.8583 117.359 118.7838 123.857 117.3591 118.7956 118.3521 122.8521 118.7961 118.3519 122.8519 120.2139 118.1824 121.6036 120.2139 118.1823 121.6037 118.9024 119.9673 121.1303 118.9024 119.9673 121.1303 121.1773 118.9049 119.9177 121.1772 118.9049 119.9178 119.4951 119.6663 120.8386 119.4952 119.6662 120.8385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 31 31 13 13 31 31 16 16 32 32 14 14 32 32 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 7 7 27 27 7 7 29 29 5 5 19 19 5 5 17 17 6 6 20 20 6 6 18 18 1 1 15 15 2 2 16 16 15 15 33 33 16 16 34 34 17 17 35 35 18 18 36 36 19 19 37 37 20 20 38 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 10 10 10 10 12 12 12 12 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 3 7 3 7 17 19 17 19 4 8 4 8 18 20 18 20 10 27 10 27 12 29 12 29 3 5 3 5 9 28 9 28 11 30 11 30 4 6 4 6 8 28 8 28 8 30 8 30 1 21 1 21 23 33 23 33 2 22 2 22 24 34 24 34 25 35 25 35 26 36 26 36 25 37 25 37 26 38 26 38 23 39 23 39 24 40 24 40 21 39 21 39 22 40 22 3.6942 -177.0608 -174.5466 4.6984 179.377 -0.519 -2.3383 177.7658 3.6931 -177.0604 -174.5475 4.6989 179.3768 -0.5192 -2.3386 177.7654 -1.7078 177.3334 -179.7194 -0.6782 1.4266 -176.154 179.2828 1.7022 17.3255 -161.9376 -160.5701 20.1668 1.4267 -176.1539 179.283 1.7024 -1.7079 177.3335 -179.7196 -0.6782 -160.5695 20.166 17.3263 -161.9382 0.2808 177.9336 -178.729 -1.0762 0.2808 -178.7291 177.9337 -1.0763 0.0859 -179.7845 179.9886 0.1182 179.7217 -0.425 -0.1756 179.6777 0.0857 -179.7846 179.9885 0.1181 179.7219 -0.4247 -0.1755 179.6779 -179.8888 0.0529 -0.0179 179.9238 -179.8888 0.0529 -0.0179 179.9238 0.1385 -179.9479 -179.7097 0.2039 0.1384 -179.948 -179.7099 0.2038 -0.0264 -180.004 -179.9674 0.0549 -0.0264 -180.0041 -179.9674 0.0549 -0.034 179.9434 -179.9467 0.0307 -0.034 179.9434 -179.9467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 371.1321999999997 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,9,11,10,12,7,8,17,18,15,16,13,14,1,2,5,6,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:40ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s3s5s7;s4s6s8;s5;s6;s1s15;s2s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s9;s10;s11;s12;s5;s6;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.169056 0.000000 5.275043 9.112093 0.000000 9.111851 5.275063 7.152356 0.000000 3.005663 8.447643 2.314601 7.306120 0.000000 8.447382 3.005734 7.306120 2.314582 7.041637 0.000000 5.012456 6.953494 2.399444 5.044246 2.427738 5.022327 0.000000 6.953255 5.012616 5.044238 2.399451 5.022317 2.427742 2.781432 0.000000 5.969765 6.170652 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0.20679 0.18247 1.17436 0.81407 0.75443 0.49880 0.89824 0.81493 0.91730 -0.02789 0.20066 0.16806 1.17436 0.81407 0.75443 0.49880 0.89824 0.81495 0.91728 -0.02788 0.20065 0.16807 1.17438 0.81410 0.75473 0.52915 0.92817 0.79749 0.89695 0.04766 0.21285 0.08609 1.17438 0.81410 0.75473 0.52915 0.92817 0.79751 0.89693 0.04767 0.21283 0.08611 1.17437 0.81416 0.75525 0.51338 0.94041 0.79962 0.88597 0.14963 0.17794 0.02680 1.17437 0.81416 0.75525 0.51338 0.94041 0.79963 0.88595 0.14963 0.17791 0.02683 0.51411 0.22384 0.51585 0.22142 0.51585 0.22142 0.51411 0.22384 0.48631 0.18989 0.48631 0.18989 0.50123 0.18586 0.50123 0.18585 0.51352 0.23312 0.51352 0.23312 0.51706 0.24694 0.51706 0.24694 0.51789 0.24413 0.51789 0.24413 -0.0004 0.0001 3.0925 3.0925 -135.4450 -162.1576 -174.1900 3.0546 -0.0007 -0.0006 21.8192 -4.8934 -16.9258 3.0546 -0.0007 -0.0006 -0.0294 -0.0178 -78.7979 0.0021 -0.0038 32.0938 0.0002 -0.0042 -45.0714 4.7403 -18752.4508 -830.2192 -2397.1020 -200.9259 -0.1708 162.1298 -0.0542 -0.2612 -0.0452 -4097.6048 -4066.0329 -546.3371 -0.0113 -0.0788 108.9240 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1321999999997 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,9,11,10,12,7,8,17,18,15,16,13,14,1,2,5,6,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:40ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s3s5s7;s4s6s8;s5;s6;s1s15;s2s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s9;s10;s11;s12;s5;s6;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.422838 0.000000 5.343716 8.384127 0.000000 8.383978 5.343728 7.418611 0.000000 3.014864 9.288483 2.349694 7.163170 0.000000 9.288340 3.014900 7.163174 2.349681 7.505948 0.000000 4.950807 6.973972 2.425589 5.094193 2.451970 5.151173 0.000000 6.973831 4.950900 5.094185 2.425596 5.151162 2.451977 2.849483 0.000000 6.323329 5.759668 2.838909 4.863941 3.709204 4.327518 1.417988 2.453231 0.000000 7.205925 4.608231 4.239003 3.711040 4.889310 2.931738 2.455392 1.421123 1.406757 0.000000 4.608104 7.206045 3.711034 4.239013 2.931724 4.889318 1.421122 2.455393 2.444976 2.824281 0.000000 5.759521 6.323425 4.863933 2.838919 4.327503 3.709209 2.453230 1.417989 2.817294 2.444976 1.406757 0.000000 4.371073 8.199947 1.269715 6.583385 1.396179 6.614428 1.508937 4.356346 2.494593 3.804870 2.589572 3.865266 0.000000 8.199793 4.371119 6.583379 1.269715 6.614417 1.396176 4.356348 1.508939 3.865270 2.589576 3.804872 2.494594 5.864234 0.000000 2.818416 10.598735 2.974814 8.554729 1.414413 8.911444 3.822299 6.563379 4.994171 6.246049 4.316376 5.717350 2.528800 8.027962 0.000000 10.598571 2.818424 8.554735 2.974762 8.911436 1.414410 6.563385 3.822294 5.717366 4.316391 6.246042 4.994156 8.027970 2.528778 10.319035 0.000000 1.841752 11.626276 4.381883 9.177182 2.442377 9.772025 4.863139 7.401990 6.145791 7.291649 5.025472 6.375229 3.778855 8.794038 1.423360 11.154633 0.000000 11.626165 1.841753 9.177246 4.381841 9.772073 2.442389 7.402046 4.863168 6.375297 5.025533 7.291685 6.145811 8.794102 3.778853 11.154694 1.423362 12.067800 0.000000 4.132369 11.102587 2.902122 9.540342 2.504369 9.680034 4.560721 7.405482 5.493653 6.855488 5.345677 6.736091 3.073199 8.906996 1.423824 11.094104 2.432272 11.825352 0.000000 11.102346 4.132375 9.540298 2.902012 9.679964 2.504349 7.405433 4.560669 6.736064 5.345654 6.855420 5.493579 8.906948 3.073138 11.094036 1.423822 11.825215 2.432274 11.964451 0.000000 2.794613 12.947488 5.390591 10.570786 3.748530 11.161115 6.197428 8.792523 7.435779 8.632601 6.417407 7.772110 5.000136 10.192826 2.481206 12.547825 1.401945 13.442217 2.839544 13.226822 0.000000 12.947356 2.794610 10.570853 5.390520 11.161155 3.748536 8.792572 6.197444 7.772178 6.417465 8.632621 7.435780 10.192886 5.000119 12.547879 2.481205 13.442204 1.401945 13.226957 2.839545 14.821104 0.000000 4.629526 12.479268 4.259653 10.889426 3.776263 11.081408 5.956951 8.794584 6.901017 8.264590 6.668079 8.069984 4.478994 10.291229 2.456703 12.495712 2.787816 13.226369 1.409872 13.354144 2.442533 14.628210 0.000000 12.479019 4.629529 10.889398 4.259533 11.081344 3.776248 8.794544 5.956904 8.069972 6.668070 8.264522 6.900941 10.291191 4.478934 12.495651 2.456701 13.226233 2.787819 13.354157 1.409872 14.628074 2.442534 14.747082 0.000000 4.115502 13.344509 5.339284 11.365262 4.270952 11.765360 6.663351 9.420474 7.764097 9.066143 7.135477 8.533223 5.283872 10.880592 2.858034 13.173564 2.425491 13.984553 2.459181 13.945752 1.414465 15.380692 1.413149 15.348348 0.000000 13.344310 4.115501 11.365283 5.339182 11.765346 4.270946 9.420478 6.663334 8.533253 7.135503 9.066115 7.764055 10.880603 5.283830 13.173559 2.858031 13.984474 2.425491 13.945827 2.459180 15.380620 1.414465 15.348416 1.413149 16.027224 0.000000 6.832784 5.934060 2.474416 5.840230 3.991371 5.016679 2.160095 3.453040 1.094490 2.185006 3.426522 3.911175 2.641767 4.769000 5.095580 6.346898 6.376252 6.814307 5.316634 7.473720 7.565427 8.194357 6.689103 8.751087 7.700737 9.079184 0.000000 8.254939 3.726293 4.860112 4.079572 5.831664 2.676687 3.435059 2.200571 2.154993 1.096631 3.919757 3.450048 4.649381 2.856144 7.142500 3.912785 8.255234 4.363955 7.623344 5.105279 9.568009 5.739500 9.025593 6.318550 9.914533 6.596911 2.494540 0.000000 3.726161 8.255055 4.079567 4.860124 2.676670 5.831671 2.200569 3.435061 3.450047 3.919757 1.096631 2.154994 2.856137 4.649383 3.912755 7.142489 4.363879 8.255263 5.105276 7.623266 5.739420 9.568018 6.318527 9.025510 6.596857 9.914491 4.344658 5.014759 0.000000 5.933901 6.832857 5.840223 2.474427 5.016663 3.991370 3.453039 2.160094 3.911175 3.426522 2.185006 1.094490 4.768996 2.641765 6.346872 5.095553 6.814224 6.376251 7.473733 5.316542 8.194267 7.565399 8.751079 6.689000 9.079132 7.700665 5.004896 4.344658 2.494541 0.000000 2.419425 9.238431 3.234702 6.677077 1.024511 7.243856 2.549550 4.875753 3.916651 4.887443 2.522099 3.859664 2.076960 6.255244 2.060612 8.619471 2.542398 9.566403 3.375395 9.285827 3.943000 10.931620 4.517142 10.686789 4.754046 11.446090 4.431939 5.911051 2.011853 4.387713 0.000000 9.238319 2.419487 6.677101 3.234699 7.243880 1.024511 4.875786 2.549574 3.859697 2.522131 4.887473 3.916675 6.255278 2.076966 8.619506 2.060617 9.566387 2.542430 9.285927 3.375387 10.931616 3.943031 10.686888 4.517145 11.446141 4.754064 4.387747 2.011883 5.911079 4.431956 7.088237 0.000000 4.982743 10.496478 2.171444 9.328805 2.735521 9.263681 4.263121 7.088912 4.965428 6.363844 5.276361 6.607592 2.767284 8.596014 2.164657 10.667748 3.417684 11.316160 1.091259 11.611310 3.930693 12.713850 2.188856 12.980189 3.454712 13.496481 4.613551 7.023957 5.247935 7.453517 3.737517 8.799833 0.000000 10.496188 4.982750 9.328712 2.171307 9.263560 2.735492 7.088816 4.263032 6.607520 5.276299 6.363731 4.965313 8.595915 2.767200 10.667625 2.164656 11.315967 3.417687 11.611249 1.091260 12.713653 3.930695 12.980111 2.188858 13.496341 3.454713 7.453457 5.247903 7.023834 4.613420 8.799683 3.737493 11.332274 0.000000 2.902049 13.734810 6.420604 11.118572 4.608632 11.848075 7.021791 9.484700 8.310361 9.442693 7.078883 8.379056 5.930624 10.829916 3.463123 13.211647 2.166348 14.152161 3.932990 13.820632 1.093600 15.514145 3.442516 15.214123 2.189995 16.016345 8.516309 10.414152 6.298588 8.687564 4.615690 11.673195 5.024041 13.258314 0.000000 13.734713 2.902045 11.118675 6.420542 11.848151 4.608644 9.484779 7.021825 8.379154 7.078964 9.442738 8.310382 10.830011 5.930617 13.211742 3.463124 14.152190 2.166348 13.820813 3.932991 15.514191 1.093600 15.214310 3.442517 16.016468 2.189995 8.687687 6.298689 10.414187 8.516299 11.673231 4.615730 13.258556 5.024043 16.236435 0.000000 5.724513 12.957621 4.682297 11.671261 4.662131 11.732228 6.657170 9.505707 7.460510 8.854304 7.496390 8.883345 5.150824 11.012385 3.441532 13.141792 3.882792 13.803523 2.163136 14.055555 3.435998 15.203083 1.094992 15.436121 2.177047 15.979985 7.107153 9.530269 7.233786 9.622846 5.486298 11.280293 2.511178 13.728834 4.352503 15.741261 0.000000 12.957326 5.724517 11.671204 4.682161 11.732128 4.662112 9.505639 6.657103 8.883310 7.496363 8.854204 7.460406 11.012316 5.150753 13.141690 3.441530 13.803341 3.882794 14.055525 2.163136 15.202897 3.435999 15.436075 1.094992 15.979866 2.177048 9.622832 7.233796 9.530151 7.107019 11.280157 5.486295 13.728874 2.511180 15.741020 4.352504 16.158903 0.000000 4.969616 14.407778 6.353613 12.446961 5.365156 12.858691 7.754651 10.514613 8.839902 10.151822 8.221905 9.617850 6.363180 11.973509 3.952415 14.267001 3.417785 15.071100 3.452047 15.038254 2.175018 16.467849 2.186372 16.441087 1.094382 17.120334 8.740740 10.987974 7.657682 10.143364 5.826766 12.532423 4.363909 14.582334 2.521545 17.095314 2.520304 17.068230 0.000000 14.407571 4.969613 12.446988 6.353503 12.858676 5.365151 10.514616 7.754632 9.617884 8.221933 10.151790 8.839854 11.973522 6.363136 14.266995 3.952412 15.071017 3.417785 15.038332 3.452046 16.467773 2.175018 16.441159 2.186372 17.120334 1.094382 10.143423 7.657741 10.987925 8.740658 12.532368 5.826786 14.582480 4.363910 17.095184 2.521545 17.068356 2.520304 18.213320 0.000000 0.5256181 0.0513767 0.0479073 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= 272 274 274 275 275 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 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= 18528 NPrTT= 94114 LenC2= 13154 LenP2D= 40212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.51D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 271 271 271 271 271 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1948.58741956544 -1948.37526084325 0.212158722194 -1948.93674659578 -0.561485752529 -1948.97234713962 -0.035600543839 -1949.10172358142 -0.129376441804 -1949.11075948592 -0.009035904499 -1949.11187061568 -0.001111129757 -1949.11197005639 -0.000099440709 -1949.11198211726 -0.000012060869 -1949.11212294695 -0.000140829692 -1949.11213230270 -0.000009355756 -1949.11213113263 0.000001170079 -1949.11213256063 -0.000001428007 -1949.11213259577 -0.000000035137 -1949.11213259734 -0.000000001573 -1949.11213259748 -0.000000000142 -1949.11213259750 -0.000000000016 -1949.11213260 17 1.942767389296e+03 -9.115185314247e+03 2.957139933460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299526 IEndB= 299526 NGot= 402653184 MDV= 402463019 LenX= 402463019 LenY= 402370162 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. -1.73973275e-04 5.74600992e-05 1.21666618e+00 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 17 8 8 7 7 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 0.031204026 -0.021242956 0.031025509 -0.031203080 0.021247315 0.031020324 -0.027551186 0.038902319 -0.057048449 0.027546790 -0.038913542 -0.057048340 -0.004783509 -0.000511157 -0.001393387 0.004779512 0.000514120 -0.001388093 -0.012505237 0.004174757 0.001080520 0.012505584 -0.004174442 0.001081141 -0.000297433 0.009748450 -0.002431843 0.002788126 0.008785289 0.002204874 -0.002787852 -0.008785575 0.002206014 0.000298011 -0.009748636 -0.002430505 0.024271970 -0.036893739 0.057711973 -0.024282134 0.036904926 0.057707216 0.015644974 -0.001938915 -0.002495608 -0.015640693 0.001941223 -0.002490066 -0.019983972 0.014274537 -0.020969518 0.019979506 -0.014278938 -0.020970365 0.001310691 0.007568741 -0.015310005 -0.001301874 -0.007572321 -0.015308512 -0.003825554 -0.002460496 0.006124777 0.003826287 0.002460891 0.006123868 -0.007608954 0.003647748 -0.004553517 0.007609747 -0.003647995 -0.004551502 -0.011336349 0.001701037 0.000424746 0.011335952 -0.001702108 0.000423464 -0.001391484 0.001103187 -0.000403661 0.002173462 0.001828279 0.000183336 -0.002173587 -0.001828503 0.000183508 0.001391478 -0.001103540 -0.000403405 -0.000757872 0.001157819 -0.001430201 0.000759594 -0.001158633 -0.001430868 -0.000141818 -0.002926249 0.005791570 0.000146442 0.002927051 0.005792109 0.000207033 -0.001060452 0.001929898 -0.000207074 0.001060739 0.001929790 -0.001239393 0.001168362 -0.001898446 0.001239544 -0.001168663 -0.001898190 -0.004102996 -0.000072249 0.001454906 0.004103323 0.000072319 0.001454938 0.057711973 0.016097333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1949.14357619701 -1949.14365683106 -0.000080634055 -1949.14365211672 0.000004714345 -1949.14365877046 -0.000006653740 -1949.14360995339 0.000048817072 -1949.14361631879 -0.000006365402 -1949.14361507727 0.000001241524 -1949.14361651546 -0.000001438195 -1949.14361657846 -0.000000062995 -1949.14361657953 -0.000000001076 -1949.14361657953 0.000000000005 -1949.14361657963 -0.000000000106 -1949.14361658 12 1.941462298322e+03 -9.047137576535e+03 2.923822908574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299526 IEndB= 299526 NGot= 402653184 MDV= 402463019 LenX= 402463019 LenY= 402370162 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 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 V V V V V V V V V V V -100.725977 -100.725975 -18.754351 -18.754351 -14.060098 -14.060097 -10.025581 -10.025567 -9.981472 -9.981470 -9.980458 -9.980456 -9.946083 -9.946063 -9.938278 -9.938267 -9.931846 -9.931845 -9.930768 -9.930755 -9.923645 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20.498071 2.428461 2.431479 2.098807 2.097285 1.998189 2.162157 1.715062 2.155474 2.126391 1.655284 1.628041 1.690970 1.726634 1.965007 1.982786 1.709972 1.662121 1.481287 1.507803 1.608730 1.645783 1.643912 1.601814 1.288297 1.506564 1.348009 1.542542 1.471363 1.517647 1.425369 1.520208 1.514098 1.373993 1.355541 1.430057 1.356327 1.341784 1.606793 1.407419 1.381078 1.986385 1.121692 2.216709 1.328729 1.641369 1.544563 1.587820 1.306116 1.534047 1.532679 1.489531 1.896472 1.835292 2.347249 2.356126 1.422809 1.615252 1.237965 1.486093 1.436489 1.437504 2.377690 2.402449 1.662984 1.611758 1.738219 1.779644 1.391953 1.469952 1.476920 1.614535 2.649574 2.680475 1.898305 2.046702 1.586414 1.536938 1.791454 1.819729 1.317831 1.905513 1.537323 1.570374 1.301593 1.280356 1.315007 1.311976 1.278060 1.640758 2.057208 2.038582 1.468890 1.496379 1.399344 1.880153 1.100709 1.478467 1.170743 1.539290 1.550392 1.269415 1.189199 1.777829 1.486182 1.322879 1.294989 1.305677 1.445215 1.278988 1.991970 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2.779509 2.860534 2.930508 3.260634 2.872884 2.914728 2.854166 2.878312 3.544439 3.489215 3.086450 3.396961 3.270308 5.066521 5.080147 16.517280 16.517268 16.580890 16.581438 16.514875 16.514444 34.877221 34.879142 57.410770 57.408941 57.410524 57.412286 57.404099 57.408222 57.406393 57.407651 57.406541 57.406419 57.399148 57.393094 57.393185 57.387092 57.396494 57.397586 57.399363 57.381984 57.382056 57.381712 80.072004 80.071910 105.844311 105.844202 561.975306 561.981309 1.941462298322D+03 PT5067.500S Fri Mar 9 11:25:05 2018 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 Cl O O N N 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 -0.015136 -0.015139 -0.196142 -0.196155 -0.475821 -0.475817 0.276250 0.276251 -0.375456 -0.390228 -0.390226 -0.375457 0.089764 0.089788 0.612858 0.612839 -0.414325 -0.414320 -0.308565 -0.308550 -0.212968 -0.212969 -0.241549 -0.241575 -0.237512 -0.237511 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0.23301 1.17437 0.81387 0.75458 0.47978 0.89945 0.92328 0.77624 -0.05764 -0.26482 0.23301 1.17439 0.81397 0.75330 0.57633 0.91593 0.95982 0.73311 0.04044 0.18388 0.21358 1.17437 0.81399 0.74872 0.58036 0.93612 0.92191 0.75778 0.12267 0.04419 0.24403 1.17437 0.81399 0.74872 0.58036 0.93612 0.92191 0.75778 0.12266 0.04419 0.24403 1.17439 0.81397 0.75330 0.57633 0.91594 0.95982 0.73311 0.04044 0.18388 0.21358 1.17451 0.81395 0.78761 0.25740 0.89864 0.83917 0.75532 0.10416 0.07958 0.15809 1.17451 0.81395 0.78761 0.25740 0.89864 0.83917 0.75531 0.10415 0.07957 0.15809 1.17436 0.81407 0.76479 0.27160 0.81961 0.92568 0.83667 -0.10810 -0.24889 0.13367 1.17435 0.81407 0.76479 0.27160 0.81961 0.92569 0.83667 -0.10810 -0.24892 0.13372 1.17446 0.81387 0.73752 0.74923 0.91503 0.76586 0.85971 0.12033 -0.00267 0.23571 1.17446 0.81387 0.73752 0.74923 0.91504 0.76584 0.85972 0.12033 -0.00270 0.23573 1.17436 0.81407 0.75465 0.54643 0.93016 0.90943 0.78221 0.02979 0.15599 0.22679 1.17436 0.81407 0.75465 0.54643 0.93017 0.90944 0.78220 0.02978 0.15597 0.22680 1.17438 0.81410 0.75552 0.51501 0.89802 0.92729 0.79220 -0.00078 0.12570 0.21796 1.17438 0.81410 0.75552 0.51501 0.89802 0.92730 0.79219 -0.00078 0.12569 0.21797 1.17441 0.81412 0.75561 0.53398 0.91762 0.91693 0.77124 0.00363 0.11126 0.22229 1.17441 0.81412 0.75561 0.53398 0.91762 0.91695 0.77122 0.00363 0.11126 0.22230 1.17440 0.81418 0.75510 0.52928 0.94140 0.88499 0.78094 0.14983 -0.00201 0.21255 1.17440 0.81418 0.75511 0.52928 0.94140 0.88500 0.78093 0.14983 -0.00203 0.21257 0.50867 0.21209 0.51604 0.25982 0.51604 0.25982 0.50867 0.21209 0.48845 0.19208 0.48845 0.19208 0.50348 0.17994 0.50348 0.17994 0.51110 0.23246 0.51110 0.23246 0.51454 0.25090 0.51454 0.25090 0.51433 0.24820 0.51433 0.24820 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 Cl O O N N 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 -0.074431 -0.074432 -0.260624 -0.260631 -0.465912 -0.465909 0.267884 0.267888 -0.364752 -0.344130 -0.344127 -0.364753 0.131594 0.131602 0.616533 0.616523 -0.369028 -0.369027 -0.323877 -0.323870 -0.219401 -0.219401 -0.221094 -0.221104 -0.240670 -0.240670 0.279249 0.224141 0.224141 0.279249 0.319469 0.319470 0.316576 0.316582 0.256438 0.256438 0.234560 0.234559 0.237474 0.237473 0.00000 -9.19333034e-05 -1.85488153e-05 4.14879788e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 0.0000 1.0545 1.0545 -119.6206 -166.9046 -172.1778 5.5451 0.0004 -0.0002 33.2804 -14.0036 -19.2768 5.5451 0.0004 -0.0002 -0.0184 -0.0133 -46.1516 0.0022 -0.0087 5.9689 -0.0003 -0.0041 -13.0529 9.7292 -19785.5264 -2201.5507 -495.1427 -733.6070 -0.0684 -534.4537 0.0453 -0.1929 0.0503 -4439.5681 -4560.5024 -464.0715 -0.0212 -0.0582 -153.7337 0 -1949.1436166 5.986E-9 6.381E-5 24.7431576,-10.4113185,-14.3318391,4.1226424,0.0002602,-0.0001306 C01 [X(C20H14Cl2N2O2)] -0.0000919 -0.0000185 0.4148798 @ -0.000005224 0.000092648 -0.000032714 0.000004179 -0.000094072 -0.000033251 -0.000009660 0.000163573 -0.000031342 0.000004311 -0.000165629 -0.000031076 -0.000040313 0.000107053 -0.000043581 0.000038881 -0.000103737 -0.000041733 0.000045987 0.000150352 -0.000031413 -0.000045268 -0.000151342 -0.000030798 -0.000037870 -0.000028239 0.000000406 0.000004101 0.000002759 -0.000009795 -0.000003332 -0.000002925 -0.000009941 0.000038134 0.000028110 0.000000613 -0.000001639 -0.000364938 0.000088711 0.000000112 0.000367094 0.000085994 -0.000055944 -0.000083714 0.000025143 0.000058532 0.000084822 0.000025798 0.000009008 -0.000030247 0.000018199 -0.000010619 0.000029370 0.000017829 -0.000028508 -0.000005284 -0.000003379 0.000031982 0.000003363 -0.000003980 0.000025297 0.000021948 0.000005264 -0.000025165 -0.000022414 0.000005084 -0.000024260 -0.000028960 -0.000004244 0.000024886 0.000029763 -0.000003972 0.000044653 0.000033731 -0.000020453 -0.000044529 -0.000034059 -0.000020550 0.000006187 -0.000018784 -0.000003304 -0.000021224 0.000003957 0.000022794 0.000021633 -0.000004143 0.000022618 -0.000006188 0.000018618 -0.000003381 0.000009877 0.000011906 0.000002578 -0.000009727 -0.000011908 0.000002433 0.000022486 0.000009033 0.000009438 -0.000020985 -0.000007796 0.000010038 -0.000000714 0.000001200 -0.000005656 0.000000619 -0.000001246 -0.000005660 0.000004313 -0.000007414 0.000002657 -0.000004191 0.000007475 0.000002662 0.000005025 -0.000009642 0.000010958 -0.000004845 0.000009716 0.000011008 371.1321999999997 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,9,11,10,12,7,8,17,18,15,16,13,14,1,2,5,6,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:40ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s3s5s7;s4s6s8;s5;s6;s1s15;s2s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s9;s10;s11;s12;s5;s6;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000272219 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H14Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.1321999999997 0 1 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,9,11,10,12,7,8,17,18,15,16,13,14,1,2,5,6,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:40ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s3s5s7;s4s6s8;s5;s6;s1s15;s2s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s9;s10;s11;s12;s5;s6;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22227.inp" -scrdir="/scratch/" chk=000272219-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272219 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 35 16 16 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000358 0.000069 0.068589 0.021800 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.404584e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2232.7088492372 304 704 304 99 99 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 0 371.1321999999997 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,9,11,10,12,7,8,17,18,15,16,13,14,1,2,5,6,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:40ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s3s5s7;s4s6s8;s5;s6;s1s15;s2s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s9;s10;s11;s12;s5;s6;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.422838 0.000000 5.343716 8.384128 0.000000 8.383978 5.343727 7.418612 0.000000 3.014864 9.288482 2.349694 7.163170 0.000000 9.288340 3.014899 7.163174 2.349681 7.505949 0.000000 4.950807 6.973972 2.425590 5.094192 2.451971 5.151173 0.000000 6.973831 4.950900 5.094186 2.425595 5.151162 2.451977 2.849483 0.000000 6.323329 5.759667 2.838910 4.863940 3.709204 4.327517 1.417988 2.453231 0.000000 7.205924 4.608231 4.239003 3.711040 4.889310 2.931739 2.455391 1.421123 1.406756 0.000000 4.608103 7.206044 3.711035 4.239013 2.931725 4.889318 1.421122 2.455393 2.444977 2.824281 0.000000 5.759522 6.323424 4.863934 2.838919 4.327504 3.709208 2.453229 1.417988 2.817294 2.444975 1.406757 0.000000 4.371073 8.199947 1.269715 6.583385 1.396179 6.614428 1.508938 4.356347 2.494594 3.804871 2.589573 3.865267 0.000000 8.199792 4.371118 6.583379 1.269714 6.614417 1.396177 4.356348 1.508938 3.865270 2.589576 3.804872 2.494593 5.864234 0.000000 2.818415 10.598736 2.974815 8.554729 1.414413 8.911444 3.822300 6.563380 4.994172 6.246049 4.316376 5.717350 2.528800 8.027962 0.000000 10.598571 2.818423 8.554735 2.974762 8.911436 1.414409 6.563384 3.822293 5.717366 4.316391 6.246042 4.994156 8.027970 2.528778 10.319035 0.000000 1.841752 11.626276 4.381884 9.177183 2.442377 9.772026 4.863139 7.401991 6.145791 7.291649 5.025473 6.375229 3.778855 8.794038 1.423360 11.154633 0.000000 11.626165 1.841752 9.177246 4.381841 9.772073 2.442388 7.402045 4.863167 6.375297 5.025533 7.291684 6.145810 8.794102 3.778853 11.154694 1.423362 12.067801 0.000000 4.132368 11.102587 2.902122 9.540341 2.504368 9.680034 4.560722 7.405482 5.493653 6.855487 5.345677 6.736091 3.073198 8.906996 1.423824 11.094103 2.432272 11.825351 0.000000 11.102346 4.132374 9.540299 2.902012 9.679964 2.504349 7.405433 4.560669 6.736063 5.345654 6.855420 5.493579 8.906948 3.073138 11.094036 1.423823 11.825215 2.432275 11.964451 0.000000 2.794613 12.947488 5.390590 10.570786 3.748529 11.161115 6.197428 8.792523 7.435779 8.632601 6.417407 7.772110 5.000135 10.192826 2.481205 12.547824 1.401945 13.442217 2.839543 13.226821 0.000000 12.947355 2.794610 10.570854 5.390520 11.161155 3.748535 8.792571 6.197444 7.772178 6.417465 8.632621 7.435779 10.192887 5.000119 12.547879 2.481205 13.442204 1.401946 13.226957 2.839545 14.821104 0.000000 4.629525 12.479268 4.259653 10.889425 3.776262 11.081408 5.956951 8.794584 6.901017 8.264589 6.668079 8.069984 4.478993 10.291229 2.456702 12.495712 2.787816 13.226369 1.409872 13.354144 2.442532 14.628209 0.000000 12.479019 4.629528 10.889398 4.259533 11.081344 3.776248 8.794543 5.956904 8.069971 6.668070 8.264522 6.900940 10.291191 4.478934 12.495651 2.456700 13.226233 2.787819 13.354156 1.409871 14.628074 2.442534 14.747081 0.000000 4.115501 13.344508 5.339284 11.365261 4.270952 11.765360 6.663352 9.420474 7.764097 9.066142 7.135478 8.533223 5.283872 10.880592 2.858033 13.173564 2.425491 13.984552 2.459181 13.945752 1.414464 15.380692 1.413149 15.348347 0.000000 13.344310 4.115501 11.365284 5.339182 11.765346 4.270946 9.420477 6.663333 8.533252 7.135503 9.066115 7.764054 10.880604 5.283830 13.173559 2.858031 13.984474 2.425492 13.945827 2.459180 15.380619 1.414465 15.348416 1.413149 16.027224 0.000000 6.832783 5.934060 2.474416 5.840229 3.991370 5.016679 2.160095 3.453040 1.094490 2.185006 3.426522 3.911175 2.641767 4.769000 5.095580 6.346898 6.376252 6.814307 5.316634 7.473720 7.565426 8.194357 6.689103 8.751086 7.700737 9.079185 0.000000 8.254939 3.726292 4.860113 4.079571 5.831664 2.676687 3.435060 2.200571 2.154993 1.096632 3.919757 3.450047 4.649382 2.856144 7.142501 3.912785 8.255235 4.363954 7.623344 5.105279 9.568009 5.739499 9.025593 6.318549 9.914534 6.596911 2.494540 0.000000 3.726160 8.255055 4.079567 4.860124 2.676670 5.831671 2.200569 3.435061 3.450047 3.919756 1.096631 2.154994 2.856137 4.649383 3.912755 7.142488 4.363879 8.255263 5.105275 7.623266 5.739419 9.568018 6.318527 9.025510 6.596856 9.914491 4.344657 5.014759 0.000000 5.933901 6.832856 5.840224 2.474426 5.016664 3.991370 3.453039 2.160094 3.911175 3.426521 2.185006 1.094490 4.768997 2.641765 6.346873 5.095552 6.814225 6.376250 7.473733 5.316541 8.194267 7.565399 8.751079 6.688999 9.079132 7.700664 5.004896 4.344659 2.494542 0.000000 2.419424 9.238431 3.234702 6.677077 1.024511 7.243857 2.549551 4.875754 3.916651 4.887443 2.522099 3.859664 2.076960 6.255244 2.060612 8.619471 2.542398 9.566403 3.375394 9.285827 3.942999 10.931620 4.517141 10.686789 4.754045 11.446090 4.431939 5.911051 2.011853 4.387713 0.000000 9.238319 2.419487 6.677101 3.234699 7.243880 1.024511 4.875786 2.549573 3.859697 2.522131 4.887473 3.916674 6.255278 2.076966 8.619506 2.060617 9.566388 2.542430 9.285926 3.375387 10.931616 3.943031 10.686887 4.517145 11.446141 4.754064 4.387746 2.011882 5.911079 4.431956 7.088237 0.000000 4.982743 10.496477 2.171443 9.328805 2.735521 9.263681 4.263121 7.088912 4.965428 6.363844 5.276362 6.607592 2.767283 8.596014 2.164658 10.667748 3.417685 11.316159 1.091259 11.611310 3.930693 12.713849 2.188856 12.980189 3.454712 13.496481 4.613550 7.023957 5.247935 7.453517 3.737517 8.799832 0.000000 10.496187 4.982749 9.328712 2.171307 9.263560 2.735491 7.088815 4.263032 6.607519 5.276299 6.363731 4.965312 8.595915 2.767200 10.667624 2.164656 11.315967 3.417686 11.611248 1.091260 12.713653 3.930695 12.980110 2.188858 13.496340 3.454712 7.453457 5.247903 7.023834 4.613419 8.799683 3.737493 11.332273 0.000000 2.902049 13.734810 6.420604 11.118572 4.608633 11.848076 7.021792 9.484701 8.310361 9.442693 7.078884 8.379057 5.930624 10.829916 3.463123 13.211647 2.166348 14.152161 3.932990 13.820632 1.093601 15.514145 3.442516 15.214123 2.189995 16.016345 8.516309 10.414152 6.298588 8.687564 4.615690 11.673195 5.024041 13.258314 0.000000 13.734713 2.902044 11.118675 6.420542 11.848150 4.608644 9.484778 7.021825 8.379153 7.078964 9.442738 8.310381 10.830011 5.930617 13.211742 3.463124 14.152190 2.166348 13.820812 3.932991 15.514190 1.093600 15.214309 3.442517 16.016467 2.189996 8.687687 6.298688 10.414186 8.516298 11.673231 4.615730 13.258555 5.024043 16.236435 0.000000 5.724514 12.957621 4.682297 11.671261 4.662131 11.732229 6.657171 9.505708 7.460511 8.854304 7.496391 8.883345 5.150824 11.012386 3.441533 13.141792 3.882793 13.803524 2.163137 14.055555 3.435998 15.203084 1.094993 15.436121 2.177048 15.979986 7.107154 9.530270 7.233786 9.622847 5.486298 11.280293 2.511179 13.728834 4.352504 15.741261 0.000000 12.957325 5.724516 11.671205 4.682161 11.732128 4.662112 9.505638 6.657102 8.883310 7.496362 8.854204 7.460405 11.012316 5.150752 13.141690 3.441530 13.803341 3.882795 14.055525 2.163136 15.202896 3.435999 15.436074 1.094992 15.979865 2.177048 9.622832 7.233795 9.530150 7.107018 11.280157 5.486296 13.728874 2.511180 15.741019 4.352505 16.158903 0.000000 4.969615 14.407778 6.353612 12.446961 5.365156 12.858691 7.754652 10.514613 8.839902 10.151821 8.221905 9.617850 6.363180 11.973509 3.952414 14.267001 3.417785 15.071099 3.452047 15.038254 2.175018 16.467849 2.186372 16.441087 1.094382 17.120334 8.740740 10.987975 7.657681 10.143364 5.826766 12.532422 4.363909 14.582333 2.521546 17.095313 2.520304 17.068230 0.000000 14.407571 4.969613 12.446988 6.353503 12.858677 5.365151 10.514616 7.754632 9.617884 8.221934 10.151790 8.839854 11.973523 6.363136 14.266996 3.952412 15.071017 3.417786 15.038332 3.452046 16.467773 2.175018 16.441159 2.186373 17.120334 1.094382 10.143424 7.657741 10.987926 8.740658 12.532369 5.826786 14.582480 4.363911 17.095184 2.521545 17.068357 2.520305 18.213320 0.000000 C20H14Cl2N2O2 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 0 371.1321999999997 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,9,11,10,12,7,8,17,18,15,16,13,14,1,2,5,6,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,25.1,26.1/rA:40ClClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;s7;s8s9;s7;s8s11;s3s5s7;s4s6s8;s5;s6;s1s15;s2s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s9;s10;s11;s12;s5;s6;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5256182 0.0513767 0.0479073 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= 18528 NPrTT= 94114 LenC2= 13154 LenP2D= 40212. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.51D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 271 271 271 271 272 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1948.64502896082 -1947.04256497816 1.602463982665 -1948.29139990390 -1.248834925743 -1949.06616276429 -0.774762860395 -1949.12036807813 -0.054205313832 -1949.13573078237 -0.015362704239 -1949.14277913836 -0.007048355995 -1949.14350778673 -0.000728648373 -1949.14366709575 -0.000159309017 -1949.14366920651 -0.000002110761 -1949.14357718103 0.000092025484 -1949.14358294751 -0.000005766486 -1949.14357898587 0.000003961641 -1949.14358391872 -0.000004932846 -1949.14358411700 -0.000000198283 -1949.14358411979 -0.000000002784 -1949.14358411983 -0.000000000041 -1949.14358411977 0.000000000060 -1949.14358412 18 1.941462571654e+03 -9.047138535199e+03 2.923823530188e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300022 IEndB= 300022 NGot= 939524096 MDV= 939333435 LenX= 939333435 LenY= 939240578 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= 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= 939523388 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= 590000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 1.12D+03 2.04D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 2.10D+02 2.98D+00. 120 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 1.13D+00 9.20D-02. 120 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 1.28D-03 2.58D-03. 107 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 2.20D-07 3.77D-05. 23 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 3.00D-11 4.29D-07. 3 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 4.63D-15 6.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 613 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 505.781 -21.517 259.428 0.007 -0.010 111.841 776.608 -27.075 607.839 0.011 -0.027 184.636 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4563.700S 2018-03-14T22:20:09.000+01:00 -100.72597 -100.72597 -18.75435 -18.75435 -14.06010 -14.06010 -10.02558 -10.02557 -9.98147 -9.98147 -9.98046 -9.98046 -9.94608 -9.94606 -9.93827 -9.93826 -9.93185 -9.93184 -9.93076 -9.93075 -9.92364 -9.92364 -9.92190 -9.92190 -9.91864 -9.91863 -9.20489 -9.20488 -7.03027 -7.03027 -7.01724 -7.01724 -7.01667 -7.01667 -0.96872 -0.96860 -0.88663 -0.88657 -0.81750 -0.81543 -0.80593 -0.77439 -0.77393 -0.73283 -0.70444 -0.70367 -0.69139 -0.68279 -0.68043 -0.62919 -0.60509 -0.58774 -0.57626 -0.56821 -0.55662 -0.54160 -0.53166 -0.51759 -0.50812 -0.48922 -0.47671 -0.45503 -0.45183 -0.43186 -0.42676 -0.42237 -0.41814 -0.40960 -0.40752 -0.40626 -0.39917 -0.39748 -0.39618 -0.39464 -0.38439 -0.36895 -0.36850 -0.35952 -0.35090 -0.34478 -0.34469 -0.33714 -0.32871 -0.32863 -0.32444 -0.30540 -0.30455 -0.29450 -0.29427 -0.29165 -0.28713 -0.25755 -0.25018 -0.23770 -0.23753 -0.22480 -0.22121 -0.21425 -0.21221 -0.11169 -0.06801 -0.06527 -0.05522 -0.05516 -0.04528 -0.03961 -0.03958 -0.02131 0.01825 0.05318 0.05641 0.08274 0.08901 0.09235 0.09590 0.10727 0.10727 0.12204 0.12354 0.12955 0.12987 0.13656 0.13681 0.15049 0.15062 0.15181 0.16284 0.16448 0.17462 0.18430 0.18834 0.19639 0.19823 0.20889 0.20922 0.22102 0.22578 0.23978 0.24111 0.24277 0.24870 0.25493 0.26164 0.26869 0.27323 0.27335 0.27656 0.27937 0.29358 0.29454 0.30467 0.31497 0.31579 0.32225 0.32426 0.32635 0.32898 0.32934 0.33538 0.33967 0.34440 0.34802 0.35551 0.35687 0.35736 0.35836 0.36365 0.36859 0.37229 0.37889 0.38107 0.38275 0.38755 0.38818 0.39227 0.39810 0.39949 0.39959 0.40428 0.40504 0.41523 0.42008 0.42998 0.43769 0.44684 0.45129 0.45620 0.45729 0.46695 0.48355 0.48924 0.48998 0.49641 0.51351 0.51906 0.52402 0.53504 0.56105 0.56719 0.57791 0.58474 0.58602 0.58898 0.59741 0.59890 0.60558 0.60942 0.61480 0.62673 0.65163 0.65458 0.67060 0.67275 0.68545 0.69157 0.69763 0.71716 0.71923 0.74226 0.74362 0.74380 0.75901 0.76032 0.77763 0.82161 0.83464 0.83896 0.85981 0.86382 0.88701 0.88958 0.90231 0.90851 0.91831 0.92341 0.93506 0.94809 0.95153 0.96242 0.97040 0.98074 0.99321 1.01555 1.02220 1.02475 1.02947 1.04706 1.06674 1.08616 1.12305 1.13046 1.13982 1.15552 1.17431 1.17912 1.19845 1.21187 1.23925 1.26535 1.27206 1.31967 1.32538 1.37168 1.40159 1.40526 1.44552 1.46489 1.47360 1.71022 1.71145 5.85618 5.85619 5.89219 5.89227 5.91276 5.91339 8.83162 8.83687 22.23202 22.27504 22.31756 22.47011 22.51171 22.52070 22.52954 22.55071 22.55951 22.55971 22.62069 22.62782 22.62885 22.64779 22.65410 22.65587 22.71084 22.75514 22.75538 22.76567 31.49156 31.49546 41.54847 41.54887 217.73683 217.74231 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 Cl O O N N 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 -0.074430 -0.074431 -0.260619 -0.260626 -0.465918 -0.465915 0.267920 0.267924 -0.364715 -0.344104 -0.344102 -0.364716 0.131523 0.131532 0.616539 0.616529 -0.368993 -0.368993 -0.323894 -0.323887 -0.219427 -0.219428 -0.221097 -0.221108 -0.240648 -0.240647 0.279237 0.224117 0.224117 0.279236 0.319470 0.319472 0.316570 0.316576 0.256441 0.256441 0.234563 0.234563 0.237465 0.237464 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C -0.074430 -0.074431 -0.260619 -0.260626 -0.146447 -0.146443 0.267920 0.267924 -0.085479 -0.119987 -0.119985 -0.085480 0.131523 0.131532 0.616539 0.616529 -0.368993 -0.368993 -0.007325 -0.007311 0.037014 0.037013 0.013466 0.013455 -0.003183 -0.003184 0.00000 -9.97062867e-05 -1.41048305e-05 4.14921218e-01 5.05780817e+02 -2.15165522e+01 2.59428023e+02 7.07331423e-03 -9.77469398e-03 1.11840769e+02 -0.7291 0.0008 0.0022 0.0022 2.0517 5.7135 11.0562 20.8073 27.3738 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0519 20.8072 27.3729 43.5065 47.3682 58.8098 84.9878 91.4559 101.3007 144.6614 148.1088 162.2546 162.4049 212.9561 226.5524 237.8819 276.4243 296.7205 306.5045 320.6778 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