Gaussian 09 GINC-KIMIK2029 CBGUSER 000156326 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 269.64099999999985 0 1 AuxInfo=1/0/N:10,18,20,14,16,19,15,13,7,6,17,9,8,5,4,12,11,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.3,17.3/rA:36ClONCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s5;s3;s2s8;s2s9;s8;s9;s11;s12;s1s13;s14;s15s17;s16s18;s4;s5;s6;s6;s7;s7;s10;s10;s10;s13;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8106.inp" -scrdir="/scratch/" chk=000156326.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156326 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 20 17 11 12 6 7 10 5 6 8 21 7 9 22 23 24 25 26 11 13 12 14 27 28 29 15 16 17 30 18 31 19 32 20 33 19 20 34 35 36 1.7219 1.3743 1.3756 1.4659 1.4638 1.4542 1.5449 1.5419 1.5026 1.1013 1.5359 1.5201 1.0993 1.0981 1.0952 1.095 1.0984 1.3983 1.4013 1.4024 1.4092 1.0954 1.0959 1.0954 1.3965 1.4015 1.3971 1.0881 1.3965 1.0884 1.3922 1.0862 1.3916 1.087 1.3937 1.3901 1.086 1.0869 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 11 6 6 7 5 5 5 6 6 8 4 4 4 7 7 9 3 3 3 4 4 23 3 3 3 5 5 25 4 4 11 5 5 12 3 3 3 27 27 28 2 2 8 2 2 9 8 8 17 9 9 18 11 11 19 12 12 20 1 1 13 14 14 20 15 15 17 16 16 18 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 12 7 10 10 6 8 21 8 21 21 7 9 22 9 22 22 4 23 24 23 24 24 5 25 26 25 26 26 11 13 13 12 14 14 27 28 29 28 29 29 8 15 15 9 16 16 17 30 30 18 31 31 19 32 32 20 33 33 13 19 19 20 34 34 17 35 35 18 36 36 113.5261 106.7161 112.8884 112.8466 105.4902 116.7697 105.7167 114.4059 105.7685 107.8486 101.24 120.3233 107.6801 110.7726 109.8931 106.6551 105.1478 111.8333 110.1821 108.7294 113.5825 107.4326 102.4354 111.6612 111.0158 113.6149 109.7028 108.35 121.1168 120.6435 118.2278 125.2505 117.2966 117.4304 110.3959 112.3734 110.4142 108.2219 106.936 108.3126 120.2848 118.1865 121.4728 123.1751 115.669 121.1269 120.6534 119.6801 119.6651 121.5284 119.9904 118.4778 119.5174 120.5968 119.8849 120.2396 120.3036 119.4538 119.9114 119.884 120.2016 119.9565 119.9578 120.0835 119.9097 119.2433 120.8466 119.6921 120.1345 120.1734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 12 12 11 11 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 6 6 6 8 8 8 21 21 21 5 5 5 8 8 8 21 21 21 5 5 6 6 21 21 4 4 4 9 9 9 22 22 22 4 4 7 7 22 22 4 4 13 13 4 4 11 11 5 5 14 14 5 5 12 12 2 2 8 8 2 2 9 9 8 8 30 30 9 9 31 31 11 11 32 32 12 12 33 33 1 1 13 13 14 14 34 34 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 11 12 12 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 8 15 9 16 4 23 24 4 23 24 5 25 26 5 25 26 27 28 29 27 28 29 7 9 22 7 9 22 7 9 22 3 23 24 3 23 24 3 23 24 11 13 11 13 11 13 3 25 26 3 25 26 3 25 26 12 14 12 14 12 14 2 15 2 15 17 30 17 30 2 16 2 16 18 31 18 31 19 32 19 32 20 33 20 33 1 19 1 19 20 34 20 34 17 35 17 35 18 36 18 36 15 35 15 35 16 36 16 36 73.8425 -108.8367 -64.2109 117.731 -25.9218 91.9065 -148.6798 -150.4514 -32.6231 86.7906 42.6856 164.6207 -74.3509 167.2408 -70.824 50.2043 -177.9643 61.117 -59.9304 60.927 -59.9917 178.961 25.491 -96.8626 140.7979 153.8111 31.4575 -90.8821 -86.2822 151.3642 29.0246 -0.9469 -120.8561 119.595 -130.664 109.4269 -10.1221 110.7897 -9.1194 -128.6683 -57.0809 124.195 66.7945 -111.9296 -175.8434 5.4326 -41.1072 -161.7004 76.8651 87.6426 -32.9505 -154.385 -154.7606 84.6462 -36.7883 17.1818 -164.5958 -100.4232 77.7991 140.0168 -41.7608 -0.1164 -177.3475 178.6377 1.4065 178.3365 -1.2345 -0.4237 -179.9947 -1.5954 176.3599 -179.8156 -1.8603 -177.5524 1.7666 0.8121 -179.8689 -178.827 1.5135 -1.5397 178.8008 179.8729 -0.7656 1.7716 -178.8669 -179.7783 -0.413 -0.2073 179.158 0.3453 179.8072 -178.9838 0.4781 0.6649 -179.5622 -179.6732 0.0997 -0.5592 179.4561 -179.9261 0.0892 179.6587 -0.1105 0.2932 -179.4759 -0.4803 179.5044 -179.9415 0.0432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 12246 NPrTT= 61892 LenC2= 11062 LenP2D= 36185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.44D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00615 0.00796 0.01015 0.01198 0.01403 0.01640 0.01754 0.01992 0.02062 0.02084 0.02102 0.02117 0.02133 0.02136 0.02152 0.02164 0.02176 0.02178 0.02183 0.02207 0.02230 0.02527 0.03033 0.03918 0.04462 0.04694 0.05038 0.05292 0.05530 0.05666 0.06086 0.06853 0.07108 0.07558 0.07617 0.08050 0.08423 0.09576 0.10470 0.14670 0.15769 0.15828 0.15992 0.15998 0.16000 0.16003 0.16005 0.16010 0.16027 0.16121 0.16632 0.18738 0.19947 0.21067 0.21338 0.22001 0.22586 0.22714 0.23322 0.24124 0.24569 0.25010 0.26037 0.26872 0.28213 0.28811 0.30050 0.31212 0.31802 0.33559 0.33795 0.33893 0.34004 0.34190 0.34200 0.34231 0.34251 0.34774 0.35003 0.35087 0.35166 0.35215 0.35265 0.35277 0.35307 0.36163 0.37620 0.39415 0.41272 0.41539 0.42021 0.44026 0.44607 0.45759 0.45921 0.46110 0.46732 0.46893 0.47109 0.48664 0.50781 RFO step: Lambda=-3.11243006D-08. 1 2 0.00077618 0.00000051 0.00000113 0.00000110 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.45181 2.68261 2.70447 2.80834 2.78707 2.76732 2.95884 2.96807 2.85802 2.09113 2.94247 2.89291 2.09137 2.10909 2.08773 2.08700 2.12294 2.68005 2.67641 2.68001 2.68871 2.08809 2.11842 2.08794 2.66182 2.67110 2.65965 2.06904 2.66200 2.07473 2.66930 2.06712 2.66104 2.06791 2.65940 2.67332 2.06956 2.06628 2.06971 2.06505 1.89302 2.02840 2.03891 1.82350 2.04959 1.83847 1.99187 1.87209 1.87599 1.74287 2.07882 1.90471 1.93360 1.91761 1.88050 1.82864 1.96078 1.92548 1.90921 1.95545 1.88513 1.79000 1.93592 1.97454 1.96922 1.90947 1.88525 2.11229 2.11319 2.05622 2.21762 2.03299 2.03058 1.91791 1.98040 1.91784 1.88486 1.87890 1.88080 2.11318 2.04269 2.12563 2.17248 1.98504 2.12546 2.09572 2.09135 2.09601 2.14127 2.06083 2.08097 2.09561 2.07685 2.11070 2.10108 2.06044 2.12162 2.07471 2.07876 2.12968 2.08488 2.09616 2.10214 2.06316 2.11063 2.10937 2.08151 2.09528 2.10626 1.14424 -2.05861 -0.90988 2.25346 -0.27259 1.79842 -2.38030 -2.61133 -0.54032 1.56414 0.66730 2.77408 -1.38750 3.00058 -1.17583 0.94579 -3.05901 1.11213 -0.99465 0.95296 -1.15909 3.01731 0.60221 -1.50266 2.61248 2.82865 0.72378 -1.44427 -1.36773 2.81058 0.64254 -0.22685 -2.33240 1.86090 -2.48826 1.68937 -0.40051 1.71897 -0.38658 -2.47646 -1.06679 2.13474 1.07580 -2.00586 -3.13365 0.06788 -0.76917 -2.85283 1.33126 1.43777 -0.64590 -2.74499 -2.76959 1.42993 -0.66916 0.17626 -3.03607 -1.82906 1.24180 2.35603 -0.85630 0.02160 -3.05579 3.10516 0.02776 3.06986 -0.05660 -0.01366 -3.14012 -0.10694 3.01123 3.10531 -0.05971 -3.03532 0.08959 0.04329 -3.11498 -3.09991 0.04908 -0.02005 3.12895 -3.13044 0.00017 0.03225 -3.12033 -3.14151 -0.00812 -0.01508 3.11830 0.00117 3.13771 -3.12356 0.01298 -0.00221 -3.13572 3.13184 -0.00168 0.01490 3.13900 -3.11531 0.00879 -3.13363 -0.00012 0.01619 -3.13348 -0.03105 3.12815 3.11562 -0.00837 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00004 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 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0.00002 -0.00007 0.00002 -0.00005 0.00004 -0.00008 0.00010 -0.00009 0.00008 -0.00013 -0.00004 -0.00007 0.00001 0.00017 0.00006 0.00009 -0.00002 -0.00005 -0.00008 0.00005 0.00001 0.00002 0.00014 -0.00016 -0.00004 0.00010 0.00007 0.00001 -0.00002 -0.00016 -0.00009 -0.00005 0.00003 -0.00006 -0.00003 -0.00003 0.00001 0.00011 0.00004 -0.00001 -0.00008 0.00021 0.00004 0.00011 0.00027 0.00013 0.00015 -0.00009 -0.00009 -0.00004 -0.00001 -0.00003 0.00000 -0.00001 -0.00009 -0.00003 -0.00002 -0.00005 -0.00008 0.00003 -0.00008 0.00001 0.00000 -0.00007 -0.00003 0.00002 0.00000 -0.00006 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00005 0.00000 -0.00001 -0.00002 -0.00001 -0.00025 -0.00010 -0.00025 -0.00049 -0.00001 -0.00022 0.00003 0.00023 -0.00007 0.00004 0.00002 -0.00004 0.00003 -0.00001 0.00002 0.00000 0.00007 -0.00008 -0.00008 0.00006 0.00001 0.00001 0.00013 -0.00001 -0.00015 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00010 0.00005 0.00002 -0.00008 0.00010 0.00003 -0.00004 0.00002 0.00003 -0.00006 0.00003 -0.00005 0.00003 0.00002 -0.00002 0.00005 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00008 -0.00005 -0.00009 -0.00002 0.00011 0.00002 -0.00003 0.00001 -0.00009 -0.00002 0.00011 0.00000 0.00002 -0.00002 0.00021 0.00029 0.00011 0.00008 0.00060 0.00067 0.00058 0.00165 0.00172 0.00163 -0.00045 -0.00036 -0.00046 -0.00138 -0.00129 -0.00139 -0.00005 -0.00002 -0.00011 0.00090 0.00093 0.00084 0.00026 0.00028 0.00030 0.00039 0.00042 0.00043 0.00034 0.00036 0.00037 -0.00050 -0.00047 -0.00054 -0.00036 -0.00034 -0.00040 -0.00050 -0.00048 -0.00054 -0.00022 -0.00052 -0.00022 -0.00053 -0.00015 -0.00045 0.00005 -0.00003 -0.00006 0.00001 -0.00007 -0.00010 0.00000 -0.00008 -0.00010 -0.00022 -0.00025 -0.00021 -0.00024 -0.00022 -0.00025 -0.00022 -0.00030 0.00007 -0.00001 0.00039 0.00035 0.00009 0.00005 -0.00006 -0.00003 -0.00003 0.00000 -0.00007 0.00001 -0.00010 -0.00001 -0.00018 -0.00011 -0.00010 -0.00003 0.00016 0.00005 0.00013 0.00002 -0.00006 -0.00008 -0.00002 -0.00004 0.00005 0.00013 -0.00003 0.00005 0.00012 0.00005 0.00005 -0.00002 -0.00018 -0.00006 -0.00006 0.00006 -0.00004 0.00002 -0.00003 0.00003 0.00009 -0.00004 0.00001 -0.00012 3.45202 2.68265 2.70457 2.80860 2.78720 2.76747 2.95875 2.96798 2.85798 2.09112 2.94244 2.89292 2.09136 2.10900 2.08770 2.08699 2.12289 2.67998 2.67644 2.67993 2.68872 2.08809 2.11836 2.08791 2.66184 2.67111 2.65959 2.06901 2.66197 2.07472 2.66930 2.06711 2.66101 2.06789 2.65934 2.67332 2.06955 2.06625 2.06969 2.06480 1.89292 2.02816 2.03842 1.82349 2.04938 1.83850 1.99209 1.87202 1.87604 1.74289 2.07878 1.90474 1.93358 1.91763 1.88050 1.82872 1.96070 1.92540 1.90927 1.95546 1.88514 1.79012 1.93591 1.97439 1.96924 1.90947 1.88525 2.11229 2.11321 2.05621 2.21766 2.03295 2.03058 1.91791 1.98030 1.91789 1.88489 1.87882 1.88090 2.11321 2.04265 2.12565 2.17251 1.98498 2.12549 2.09567 2.09139 2.09603 2.14125 2.06087 2.08095 2.09563 2.07685 2.11069 2.10105 2.06052 2.12157 2.07462 2.07874 2.12979 2.08490 2.09612 2.10215 2.06308 2.11061 2.10948 2.08151 2.09530 2.10624 1.14446 -2.05832 -0.90977 2.25354 -0.27199 1.79909 -2.37972 -2.60968 -0.53860 1.56578 0.66684 2.77372 -1.38795 2.99920 -1.17711 0.94440 -3.05906 1.11211 -0.99476 0.95385 -1.15816 3.01815 0.60247 -1.50238 2.61277 2.82904 0.72420 -1.44384 -1.36739 2.81094 0.64291 -0.22734 -2.33287 1.86037 -2.48862 1.68904 -0.40091 1.71847 -0.38705 -2.47700 -1.06701 2.13422 1.07557 -2.00638 -3.13380 0.06743 -0.76912 -2.85287 1.33120 1.43777 -0.64597 -2.74509 -2.76959 1.42985 -0.66927 0.17604 -3.03632 -1.82927 1.24156 2.35581 -0.85655 0.02138 -3.05609 3.10523 0.02776 3.07025 -0.05625 -0.01357 -3.14007 -0.10699 3.01120 3.10528 -0.05971 -3.03539 0.08961 0.04320 -3.11499 -3.10009 0.04897 -0.02015 3.12892 -3.13027 0.00022 0.03239 -3.12031 -3.14157 -0.00820 -0.01511 3.11826 0.00123 3.13784 -3.12359 0.01302 -0.00209 -3.13567 3.13188 -0.00170 0.01472 3.13895 -3.11537 0.00885 -3.13368 -0.00009 0.01615 -3.13345 -0.03096 3.12811 3.11563 -0.00848 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.004093 0.000776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.880105e-08 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 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 20 17 11 12 6 7 10 5 6 8 21 7 9 22 23 24 25 26 11 13 12 14 27 28 29 15 16 17 30 18 31 19 32 20 33 19 20 34 35 36 1.8266 1.4196 1.4311 1.4861 1.4749 1.4644 1.5657 1.5706 1.5124 1.1066 1.5571 1.5309 1.1067 1.1161 1.1048 1.1044 1.1234 1.4182 1.4163 1.4182 1.4228 1.105 1.121 1.1049 1.4086 1.4135 1.4074 1.0949 1.4087 1.0979 1.4125 1.0939 1.4082 1.0943 1.4073 1.4147 1.0952 1.0934 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 11 6 6 7 5 5 5 6 6 8 4 4 4 7 7 9 3 3 3 4 4 23 3 3 3 5 5 25 4 4 11 5 5 12 3 3 3 27 27 28 2 2 8 2 2 9 8 8 17 9 9 18 11 11 19 12 12 20 1 1 13 14 14 20 15 15 17 16 16 18 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 12 7 10 10 6 8 21 8 21 21 7 9 22 9 22 22 4 23 24 23 24 24 5 25 26 25 26 26 11 13 13 12 14 14 27 28 29 28 29 29 8 15 15 9 16 16 17 30 30 18 31 31 19 32 32 20 33 33 13 19 19 20 34 34 17 35 35 18 36 36 118.3188 108.4623 116.2189 116.8208 104.479 117.433 105.3366 114.1256 107.263 107.4864 99.8593 119.1076 109.1319 110.7869 109.8712 107.7448 104.7734 112.3446 110.3217 109.3897 112.0392 108.0098 102.5594 110.92 113.1329 112.8278 109.4048 108.0167 121.0253 121.0766 117.8127 127.0605 116.4816 116.3436 109.8879 113.4687 109.884 107.9947 107.6529 107.7619 121.0763 117.0378 121.7894 124.4741 113.7342 121.7797 120.0759 119.8257 120.0927 122.6858 118.0766 119.2308 120.0698 118.9949 120.9339 120.3827 118.0544 121.5598 118.8723 119.1044 122.0216 119.4549 120.1008 120.4436 118.2105 120.93 120.8578 119.2619 120.0506 120.6798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 12 12 11 11 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 6 6 6 8 8 8 21 21 21 5 5 5 8 8 8 21 21 21 5 5 6 6 21 21 4 4 4 9 9 9 22 22 22 4 4 7 7 22 22 4 4 13 13 4 4 11 11 5 5 14 14 5 5 12 12 2 2 8 8 2 2 9 9 8 8 30 30 9 9 31 31 11 11 32 32 12 12 33 33 1 1 13 13 14 14 34 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 11 12 12 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 8 15 9 16 4 23 24 4 23 24 5 25 26 5 25 26 27 28 29 27 28 29 7 9 22 7 9 22 7 9 22 3 23 24 3 23 24 3 23 24 11 13 11 13 11 13 3 25 26 3 25 26 3 25 26 12 14 12 14 12 14 2 15 2 15 17 30 17 30 2 16 2 16 18 31 18 31 19 32 19 32 20 33 20 33 1 19 1 19 20 34 20 34 17 35 17 35 18 36 18 36 15 35 15 35 16 36 16 65.5603 -117.9495 -52.1325 129.1139 -15.6181 103.0419 -136.3814 -149.6181 -30.9581 89.6187 38.2334 158.9429 -79.4977 171.9206 -67.3699 54.1895 -175.2683 63.7202 -56.9892 54.6003 -66.4112 172.8794 34.504 -86.0962 149.6839 162.0697 41.4695 -82.7504 -78.3652 161.0345 36.8147 -12.9974 -133.6366 106.622 -142.5668 96.7941 -22.9474 98.4899 -22.1492 -141.8907 -61.1224 122.3116 61.6387 -114.9272 -179.5448 3.8893 -44.07 -163.4554 76.2755 82.378 -37.0073 -157.2765 -158.6858 81.9289 -38.3403 10.099 -173.9539 -104.7972 71.1499 134.9904 -49.0625 1.2377 -175.084 177.9126 1.5908 175.8903 -3.2428 -0.7827 -179.9158 -6.127 172.5307 177.9211 -3.4212 -173.911 5.1334 2.4806 -178.475 -177.6118 2.8123 -1.1485 179.2756 -179.3608 0.0097 1.848 -178.7815 -179.995 -0.4654 -0.8643 178.6653 0.0673 179.7774 -178.9665 0.7436 -0.1266 -179.6636 179.441 -0.096 0.8538 179.8515 -178.4943 0.5034 -179.544 -0.0067 0.9274 -179.5353 -1.779 179.2298 178.5119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.64099999999985 AuxInfo=1/0/N:10,18,20,14,16,19,15,13,7,6,17,9,8,5,4,12,11,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.3,17.3/rA:36ClONCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s5;s3;s2s8;s2s9;s8;s9;s11;s12;s1s13;s14;s15s17;s16s18;s4;s5;s6;s6;s7;s7;s10;s10;s10;s13;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.870797 0.000000 7.462143 3.423787 0.000000 5.223262 2.869629 2.389067 0.000000 6.337858 3.033929 2.338843 1.544939 0.000000 6.171231 3.153302 1.465939 1.541878 2.456953 0.000000 7.571812 3.860202 1.463846 2.381370 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0.20784 1.17433 0.81373 0.76841 0.30742 0.80581 0.91469 0.85951 0.04294 0.05846 0.10812 1.17435 0.81373 0.76903 0.32734 0.81392 0.89913 0.85675 0.14046 0.00203 0.09101 1.17432 0.81395 0.74831 0.54794 0.90574 0.87425 0.86170 0.05525 0.20857 0.24472 1.17435 0.81402 0.75179 0.53823 0.84672 0.89509 0.89161 0.15481 0.11287 0.22394 1.17433 0.81398 0.75247 0.54109 0.91114 0.86961 0.86189 0.00734 0.19826 0.20915 1.17434 0.81398 0.75281 0.53618 0.85688 0.87950 0.90353 0.12051 0.12484 0.19241 1.17434 0.81395 0.74879 0.62645 0.81610 0.91774 0.87454 -0.02354 0.11986 0.12512 1.17436 0.81411 0.75238 0.52154 0.85628 0.89059 0.88655 0.20182 0.07570 0.09403 1.17434 0.81405 0.75182 0.51535 0.93063 0.86604 0.84101 0.10017 0.11559 0.08486 1.17437 0.81411 0.75532 0.51758 0.84480 0.90431 0.88120 0.12753 0.16135 0.04060 0.52192 0.23302 0.51953 0.24661 0.52272 0.28015 0.51994 0.21589 0.52022 0.21978 0.52208 0.29022 0.51726 0.24913 0.51801 0.29320 0.51692 0.24848 0.51673 0.22250 0.52091 0.23665 0.51474 0.23026 0.51583 0.23420 0.52075 0.24824 0.51579 0.22836 0.52041 0.24480 1.5823 -0.8943 -1.2051 2.1808 -127.8231 -111.3070 -121.9742 -0.8282 -7.4106 6.1665 -7.4550 9.0610 -1.6061 -0.8282 -7.4106 6.1665 145.4017 22.7810 18.3843 45.2413 24.4966 9.1125 34.4233 7.8332 24.4339 -12.3085 -5312.9200 -2350.3239 -763.7950 19.9737 -212.1011 77.2430 32.9103 -120.3340 11.1397 -1156.3374 -969.6018 -502.8882 13.6421 -30.1806 20.1156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.64099999999985 AuxInfo=1/0/N:10,18,20,14,16,19,15,13,7,6,17,9,8,5,4,12,11,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.3,17.3/rA:36ClONCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s5;s3;s2s8;s2s9;s8;s9;s11;s12;s1s13;s14;s15s17;s16s18;s4;s5;s6;s6;s7;s7;s10;s10;s10;s13;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.028201 0.000000 7.643553 3.664571 0.000000 5.336297 2.931716 2.421944 0.000000 6.467094 3.153749 2.366108 1.565750 0.000000 6.318757 3.129298 1.486108 1.570637 2.479558 0.000000 7.669972 4.088337 1.474854 2.389774 1.557089 2.402480 0.000000 4.120289 2.470824 3.703175 1.512399 2.630757 2.587683 3.803994 0.000000 7.005750 2.521338 3.071784 2.669666 1.530864 3.336416 2.541650 3.153343 0.000000 8.774954 4.941259 1.464402 3.727447 3.751316 2.505183 2.503730 5.015291 4.452105 0.000000 4.610192 1.419575 4.152011 2.551424 3.250629 3.194049 4.438006 1.418224 3.096338 5.477839 0.000000 6.865450 1.431142 3.581835 3.163662 2.640390 3.564583 3.588067 3.131825 1.418198 4.916599 2.447625 0.000000 2.792863 3.741358 4.886979 2.550405 3.740980 3.649339 4.901159 1.416293 4.414820 6.095635 2.427266 4.450658 0.000000 8.148171 3.768540 3.995078 3.940231 2.512052 4.589251 3.151200 4.494402 1.422802 5.198312 4.420957 2.413810 5.657648 0.000000 4.105100 2.411888 5.525452 3.853238 4.599158 4.478355 5.842292 2.469855 4.323924 6.802311 1.408574 3.484821 2.821825 5.531889 0.000000 7.906678 2.382126 4.706472 4.576359 3.919885 4.861988 4.720464 4.449120 2.474004 5.902539 3.524725 1.413486 5.700614 2.795933 4.213184 0.000000 1.826619 4.201640 6.088360 3.838193 4.941594 4.805572 6.189817 2.446351 5.329272 7.303736 2.783629 5.076527 1.407426 6.543723 2.419726 6.131733 0.000000 9.043058 4.239840 5.042436 5.150397 3.837818 5.669646 4.404215 5.500601 2.484640 6.154835 5.107717 2.814654 6.688442 1.408669 6.027373 2.435497 7.395521 0.000000 2.796013 3.715963 6.381164 4.373895 5.320104 5.167983 6.612329 2.863600 5.323786 7.632571 2.444007 4.717129 2.462067 6.520931 1.412530 5.529720 1.407293 7.137014 0.000000 8.944023 3.697849 5.336513 5.410944 4.394776 5.779648 5.059185 5.486752 2.872877 6.457942 4.747398 2.448317 6.713775 2.438336 5.469543 1.408161 7.223642 1.414663 6.709809 0.000000 5.186692 4.010310 2.969702 1.106579 2.143037 2.173238 2.710681 2.125470 3.521908 4.048631 3.433873 4.206897 2.581928 4.627398 4.594502 5.614257 3.986025 5.938583 4.828814 6.356127 0.000000 6.407809 3.999270 3.320797 2.193676 1.106706 3.396909 2.195633 3.071281 2.145009 4.596297 3.861341 3.390055 3.866461 2.690130 5.083120 4.569294 5.069370 4.072075 5.607723 4.849309 2.319262 0.000000 6.328233 4.116891 2.171471 2.208273 3.324255 1.116081 3.053980 3.147633 4.384177 2.646855 3.962996 4.663169 3.861427 5.601123 5.116940 5.969058 5.034559 6.739478 5.585407 6.893520 2.305444 4.066254 0.000000 6.313046 2.574811 2.137622 2.233758 3.143844 1.104778 3.254182 2.669861 3.572875 3.019139 2.808491 3.350181 3.794533 4.897411 3.958593 4.518078 4.702103 5.777012 4.793301 5.614184 3.036601 4.145314 1.796837 0.000000 8.629818 4.567282 2.134964 3.391932 2.231262 3.352619 1.104395 4.703020 2.674478 2.852221 5.146920 3.777182 5.864401 2.794227 6.537275 4.650235 7.103713 3.900786 7.419486 4.705032 3.774096 2.720234 4.056298 4.053190 0.000000 7.758163 5.013670 2.176947 2.749533 2.202025 2.867115 1.123410 4.238297 3.476712 2.799267 5.135438 4.602937 5.091729 3.987076 6.509533 5.784233 6.465087 5.309785 7.096814 6.085111 2.600094 2.407488 3.149930 3.895857 1.802558 0.000000 9.702454 5.489393 2.113373 4.490449 4.153296 3.442754 2.739773 5.815938 4.661988 1.104972 6.192348 5.214596 6.967462 5.124637 7.543822 6.025340 8.185854 5.963329 8.462012 6.362928 4.839796 4.933828 3.716951 3.918696 2.643507 3.071557 0.000000 8.801179 5.712814 2.169956 3.977602 4.170194 2.865738 2.888578 5.333401 5.152795 1.121021 6.028757 5.751240 6.219839 5.905051 7.338828 6.844098 7.493049 6.986401 8.004104 7.398192 3.993795 4.845049 2.592051 3.576553 3.377947 2.734897 1.800831 0.000000 8.960543 4.980351 2.113261 4.219333 4.473267 2.753446 3.435726 5.298100 5.007280 1.104890 5.585452 5.182065 6.379804 5.861554 6.806590 6.081229 7.468686 6.688935 7.676689 6.776310 4.649354 5.420355 2.811944 2.888781 3.793138 3.834845 1.783873 1.798102 0.000000 2.912440 4.641081 5.071995 2.763920 3.956927 3.881382 4.955960 2.178800 4.925528 6.168257 3.425868 5.216496 1.094887 6.089159 3.916553 6.532662 2.173687 7.248983 3.447482 7.448111 2.329581 3.896098 3.856271 4.271322 5.971802 4.899595 7.055016 6.100385 6.551058 0.000000 8.500527 4.673690 4.221156 4.207384 2.654734 4.934454 3.060480 4.966803 2.167987 5.313917 5.161979 3.407942 6.011636 1.097902 6.321311 3.893829 7.014224 2.167999 7.178847 3.430345 4.664137 2.485097 5.831572 5.448491 2.580683 3.645960 5.156969 5.870214 6.132929 6.261530 0.000000 4.981906 2.602927 6.089885 4.711640 5.289040 5.171009 6.482208 3.448093 4.735042 7.329705 2.162035 3.638660 3.915362 5.833476 1.093875 4.009402 3.422777 6.084217 2.186401 5.293380 5.553410 5.841139 5.885591 4.500616 7.062361 7.260691 8.000275 7.979186 7.241622 5.010161 6.736902 0.000000 8.037114 2.527738 5.347995 5.194393 4.790690 5.345125 5.583906 4.849334 3.445264 6.474654 3.685515 2.156462 6.038300 3.889585 4.077830 1.094291 6.268141 3.440198 5.450060 2.189385 6.271269 5.499904 6.413638 4.790340 5.584621 6.658603 6.658971 7.448320 6.481793 6.970358 4.987462 3.606910 0.000000 9.964757 5.334583 5.882884 6.094603 4.684747 6.630231 5.115442 6.510873 3.468926 6.894283 6.175266 3.909621 7.652202 2.175120 7.067997 3.432773 8.370255 1.095162 8.139971 2.184185 6.800753 4.765853 7.672563 6.802899 4.454428 5.925792 6.569316 7.695059 7.487049 8.154192 2.494109 7.108035 4.356872 0.000000 2.931249 4.596165 7.441595 5.467012 6.388767 6.219177 7.696705 3.956990 6.304498 8.673936 3.440411 5.602943 3.451519 7.446038 2.185987 6.254188 2.180495 7.953603 1.093427 7.426652 5.899234 6.647769 6.605545 5.776346 8.484561 8.189262 9.507261 9.054625 8.663696 4.346749 8.135297 2.536847 6.040960 8.933789 0.000000 9.805620 4.556257 6.325511 6.484155 5.488921 6.794755 6.099906 6.489821 3.968033 7.368103 5.638199 3.440145 7.692360 3.436701 6.205644 2.174190 8.098991 2.186767 7.464139 1.095241 7.443620 5.924911 7.910137 6.551441 5.672115 7.132014 7.202714 8.349895 7.620665 8.469262 4.341803 5.870311 2.529419 2.528419 8.084862 0.000000 0.4852831 0.2080117 0.1685049 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= 230 231 231 231 232 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 61892 LenC2= 10996 LenP2D= 35840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.12D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 230 230 230 231 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1245.95793638915 -1246.05504117990 -0.097104790743 -1246.24549265359 -0.190451473689 -1246.24983742342 -0.004344769834 -1246.25995573168 -0.010118308259 -1246.26055854359 -0.000602811909 -1246.26060184637 -0.000043302779 -1246.26061181292 -0.000009966558 -1246.26070542168 -0.000093608758 -1246.26070600666 -0.000000584983 -1246.26070590242 0.000000104241 -1246.26070619189 -0.000000289470 -1246.26070620354 -0.000000011647 -1246.26070620395 -0.000000000408 -1246.26070620401 -0.000000000066 -1246.26070620400 0.000000000018 -1246.26070620 16 1.242318011425e+03 -6.220545904424e+03 2.083011551175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.22543331e-01 -3.51828479e-01 -4.74140486e-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 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.042101288 -0.003886174 -0.019248628 0.002438998 -0.008872954 0.029048953 0.007498838 -0.001640094 0.005348969 -0.008814756 -0.000016031 -0.003157990 0.005626193 0.006442903 -0.007575647 -0.001421542 0.004274268 0.009676466 0.001630245 0.005008048 0.002274513 0.000496453 -0.006508705 -0.009756096 -0.004405668 -0.006702177 -0.007137188 0.006953512 0.004328041 0.011466024 -0.022139552 -0.001452016 0.001927049 0.025644493 0.012302020 -0.005363617 -0.001319355 -0.004695959 -0.004823975 0.000782667 -0.000499621 -0.002103011 0.002292882 0.002705719 0.003167826 -0.001903977 0.004515701 0.005911824 0.028909628 0.000665915 0.011763924 0.009246562 -0.000482197 -0.011493839 -0.010484902 0.008958781 0.005226551 0.003564197 0.010476169 0.006656940 -0.002850426 0.000883066 -0.003489978 0.001338900 0.000846728 -0.004823231 -0.003698265 -0.012052022 -0.002119346 -0.002574220 0.002581642 0.005006937 0.004770694 0.002218172 0.000150876 -0.000264354 -0.010884399 -0.011831453 0.006267865 0.000775452 -0.000279935 -0.002936731 -0.012731004 -0.008501724 -0.002537994 -0.001613591 0.005382495 -0.000780707 -0.003524825 -0.003586002 -0.000024125 -0.004354257 -0.005041142 0.003436021 0.002917989 0.003626656 -0.004162098 -0.001048117 0.005007411 0.004435514 0.002695760 -0.004021350 -0.005168474 0.002489713 0.000280499 0.002254773 0.005878057 0.002430240 0.042101288 0.008692241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1246.27837922914 -1246.27839153585 -0.000012306713 -1246.27839141238 0.000000123474 -1246.27839165624 -0.000000243861 -1246.27839166422 -0.000000007979 -1246.27839166766 -0.000000003438 -1246.27839166794 -0.000000000285 -1246.27839166792 0.000000000025 -1246.27839167 8 1.240998455128e+03 -6.160233547237e+03 2.053668842621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -100.702632 -18.794567 -13.985171 -9.971101 -9.968843 -9.966036 -9.931041 -9.924947 -9.923961 -9.923858 -9.923482 -9.922786 -9.920962 -9.920479 -9.918906 -9.910900 -9.908532 -9.907430 -9.905781 -9.905646 -9.181650 -7.007402 -6.993657 -6.993382 -0.977128 -0.850039 -0.813257 -0.782495 -0.767386 -0.736362 -0.706135 -0.689359 -0.676751 -0.654093 -0.650096 -0.612625 -0.581731 -0.570011 -0.552192 -0.529615 -0.526871 -0.514253 -0.474469 -0.463518 -0.452191 -0.437674 -0.431549 -0.423970 -0.410254 -0.403179 -0.395298 -0.388774 -0.384550 -0.379569 -0.375429 -0.359120 -0.351076 -0.345001 -0.343175 -0.336105 -0.326340 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2.123718 2.080370 2.184773 2.064627 2.171721 2.057859 2.111209 2.436603 1.980912 1.839390 2.115560 1.965485 2.789211 2.218476 2.340554 2.824291 2.352118 2.609200 2.056155 2.752310 2.473201 2.902527 2.723080 2.329036 2.306510 2.643157 2.675008 2.413996 2.365688 2.644287 2.599018 2.673772 2.802516 2.838845 2.840276 2.900837 2.906320 2.977156 2.913706 2.813448 2.915986 2.975423 2.934198 2.775374 3.013133 3.041138 2.954484 2.778139 2.761845 2.843814 2.708229 3.067926 2.787391 2.809491 2.808792 2.652014 2.952826 2.861689 2.773262 2.793218 2.888190 3.218383 2.883968 2.903175 2.987554 3.067536 3.470630 3.596542 5.485364 16.519157 16.517415 16.578151 34.865531 57.408268 57.405433 57.407426 57.392883 57.408587 57.408898 57.404399 57.406021 57.399508 57.399103 57.399186 57.395022 57.399883 57.400617 57.385293 57.383982 57.388749 80.073373 105.840403 561.930844 1.240998455128D+03 PT3628.100S 2017-08-31T13:54:55.000+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 Cl O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.011326 -0.274203 -0.014401 -0.332973 -0.304249 -0.459184 -0.436672 0.454202 0.409124 -0.655757 0.146580 0.112253 -0.434748 -0.403416 -0.339266 -0.354985 -0.193359 -0.267351 -0.193843 -0.221160 0.245058 0.233854 0.197121 0.264171 0.259993 0.187702 0.233612 0.188792 0.234596 0.260764 0.242447 0.255004 0.249970 0.231005 0.255855 0.234790 0.00000 -9.96604 -9.93104 -9.92495 -9.92396 -9.92386 -9.92348 -9.92279 -9.92096 -9.92048 -9.91891 -9.91090 -9.90853 -9.90743 -9.90578 -9.90565 -9.18165 -7.00740 -6.99366 -6.99338 -0.97713 -0.85004 -0.81326 -0.78250 -0.76739 -0.73636 -0.70614 -0.68936 -0.67675 -0.65409 -0.65010 -0.61262 -0.58173 -0.57001 -0.55219 -0.52962 -0.52687 -0.51425 -0.47447 -0.46352 -0.45219 -0.43767 -0.43155 -0.42397 -0.41025 -0.40318 -0.39530 -0.38877 -0.38455 -0.37957 -0.37543 -0.35912 -0.35108 -0.34500 -0.34318 -0.33611 -0.32634 -0.32516 -0.31720 -0.31648 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0.10175 1.17441 0.81415 0.75479 0.53749 0.85462 0.87793 0.87287 0.11595 0.17169 0.05139 0.51904 0.23938 0.51541 0.24762 0.51489 0.28778 0.51559 0.21842 0.51667 0.23383 0.51201 0.30722 0.51314 0.25876 0.50871 0.30374 0.51297 0.25574 0.51217 0.22721 0.51702 0.24799 0.51050 0.23216 0.51177 0.23658 0.51610 0.25646 0.51107 0.23026 0.51563 0.25343 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 Cl O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.065914 -0.325722 -0.051524 -0.313785 -0.292935 -0.437255 -0.411149 0.442807 0.423867 -0.633596 0.145942 0.120652 -0.427453 -0.382788 -0.343764 -0.360916 -0.116078 -0.268346 -0.217475 -0.225290 0.241584 0.236978 0.197338 0.265988 0.249497 0.180776 0.228098 0.187544 0.231292 0.260618 0.234985 0.257334 0.251646 0.227437 0.258665 0.230941 0.00000 8.13683195e-01 -3.11037003e-01 -3.57109603e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0682 -0.7906 -0.9077 2.3930 -129.7590 -112.9414 -121.9495 -1.2871 -7.7449 6.1202 -8.2090 8.6085 -0.3995 -1.2871 -7.7449 6.1202 178.6715 28.2247 23.8416 48.4271 36.5716 16.4572 41.7752 9.4031 26.6836 -11.4322 -5894.9896 -2284.3198 -781.3259 -51.4488 -282.3016 9.6846 -3.1935 -145.6569 -32.0996 -1211.8255 -1063.8869 -492.1910 10.0105 -30.2996 -2.6938 0 -1246.2783917 7.586E-9 1.679E-5 -6.1031871,6.4002274,-0.2970403,-0.9568903,-5.7581226,4.5502391 C01 [X(C17H16Cl1N1O1)] 0.8136832 -0.311037 -0.3571096 @ -0.000013882 -0.000005605 -0.000004418 -0.000017389 -0.000009958 0.000055649 0.000018303 0.000020030 0.000005611 -0.000001125 -0.000014090 0.000030017 -0.000020813 0.000000225 -0.000018825 -0.000024719 -0.000003333 -0.000034730 0.000010850 0.000001676 -0.000011439 0.000021560 0.000028406 0.000015937 -0.000020080 0.000021081 0.000041109 -0.000010871 -0.000031380 -0.000028075 0.000012600 -0.000032647 -0.000040489 0.000022840 -0.000010604 -0.000065737 -0.000030787 0.000001660 -0.000013846 0.000011486 0.000002807 -0.000006183 -0.000009051 0.000000405 0.000007650 0.000001421 -0.000005591 0.000017123 0.000049324 0.000008514 0.000022823 -0.000004021 -0.000004656 0.000007896 -0.000020638 -0.000005615 -0.000009710 -0.000017895 0.000006014 0.000009501 0.000003093 -0.000002606 0.000003472 -0.000002718 0.000008365 0.000005452 0.000009526 0.000010600 -0.000001256 0.000002863 -0.000007972 -0.000005420 -0.000004191 0.000002584 -0.000005352 0.000004761 0.000010320 0.000004132 0.000003764 -0.000002364 -0.000001157 0.000009262 0.000017749 -0.000009006 0.000010747 -0.000004798 -0.000012969 0.000000064 0.000004016 0.000006667 -0.000000865 0.000012558 0.000005118 -0.000001580 -0.000010294 0.000006397 0.000007684 -0.000001196 0.000002332 -0.000007288 0.000005315 0.000004878 0.000008521 -0.000005040 0.000011401 -0.000000757 -0.000004576 0.000005445 269.64099999999985 AuxInfo=1/0/N:10,18,20,14,16,19,15,13,7,6,17,9,8,5,4,12,11,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.3,17.3/rA:36ClONCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s5;s3;s2s8;s2s9;s8;s9;s11;s12;s1s13;s14;s15s17;s16s18;s4;s5;s6;s6;s7;s7;s10;s10;s10;s13;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000156326 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H16ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.64099999999985 0 1 AuxInfo=1/0/N:10,18,20,14,16,19,15,13,7,6,17,9,8,5,4,12,11,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.3,17.3/rA:36ClONCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s5;s3;s2s8;s2s9;s8;s9;s11;s12;s1s13;s14;s15s17;s16s18;s4;s5;s6;s6;s7;s7;s10;s10;s10;s13;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29017.inp" -scrdir="/scratch/" chk=000156326-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 000156326 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000287 0.000089 0.044603 0.015798 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.457990e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1619.2878309411 240 556 240 75 75 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 36 36 36 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 0 269.64099999999985 AuxInfo=1/0/N:10,18,20,14,16,19,15,13,7,6,17,9,8,5,4,12,11,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.3,17.3/rA:36ClONCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s5;s3;s2s8;s2s9;s8;s9;s11;s12;s1s13;s14;s15s17;s16s18;s4;s5;s6;s6;s7;s7;s10;s10;s10;s13;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.028201 0.000000 7.643553 3.664571 0.000000 5.336298 2.931717 2.421944 0.000000 6.467094 3.153749 2.366108 1.565749 0.000000 6.318757 3.129298 1.486107 1.570637 2.479558 0.000000 7.669972 4.088337 1.474854 2.389774 1.557089 2.402480 0.000000 4.120290 2.470824 3.703175 1.512398 2.630756 2.587684 3.803993 0.000000 7.005751 2.521339 3.071784 2.669666 1.530864 3.336415 2.541650 3.153343 0.000000 8.774954 4.941259 1.464402 3.727447 3.751315 2.505182 2.503730 5.015290 4.452104 0.000000 4.610193 1.419575 4.152011 2.551424 3.250629 3.194049 4.438006 1.418224 3.096338 5.477838 0.000000 6.865450 1.431142 3.581835 3.163662 2.640390 3.564582 3.588068 3.131825 1.418199 4.916598 2.447624 0.000000 2.792864 3.741357 4.886979 2.550404 3.740979 3.649339 4.901159 1.416293 4.414820 6.095634 2.427266 4.450657 0.000000 8.148172 3.768540 3.995079 3.940231 2.512052 4.589251 3.151201 4.494402 1.422803 5.198313 4.420957 2.413811 5.657648 0.000000 4.105100 2.411888 5.525452 3.853238 4.599158 4.478356 5.842293 2.469855 4.323924 6.802311 1.408575 3.484821 2.821825 5.531890 0.000000 7.906678 2.382126 4.706472 4.576359 3.919885 4.861988 4.720464 4.449119 2.474004 5.902538 3.524725 1.413486 5.700613 2.795933 4.213185 0.000000 1.826619 4.201640 6.088360 3.838194 4.941594 4.805572 6.189817 2.446352 5.329272 7.303736 2.783630 5.076527 1.407426 6.543725 2.419726 6.131733 0.000000 9.043059 4.239840 5.042436 5.150397 3.837818 5.669645 4.404216 5.500601 2.484641 6.154834 5.107717 2.814654 6.688442 1.408669 6.027373 2.435497 7.395521 0.000000 2.796013 3.715962 6.381164 4.373895 5.320104 5.167983 6.612329 2.863600 5.323787 7.632571 2.444007 4.717129 2.462067 6.520931 1.412530 5.529720 1.407293 7.137015 0.000000 8.944024 3.697850 5.336514 5.410944 4.394776 5.779648 5.059185 5.486752 2.872877 6.457941 4.747398 2.448317 6.713775 2.438336 5.469544 1.408161 7.223642 1.414662 6.709809 0.000000 5.186692 4.010310 2.969702 1.106578 2.143037 2.173239 2.710681 2.125470 3.521907 4.048631 3.433873 4.206896 2.581927 4.627399 4.594502 5.614257 3.986025 5.938583 4.828813 6.356127 0.000000 6.407810 3.999270 3.320797 2.193676 1.106706 3.396909 2.195633 3.071280 2.145008 4.596296 3.861341 3.390055 3.866460 2.690130 5.083120 4.569294 5.069370 4.072075 5.607722 4.849309 2.319262 0.000000 6.328233 4.116891 2.171471 2.208274 3.324256 1.116082 3.053981 3.147634 4.384177 2.646855 3.962997 4.663169 3.861427 5.601124 5.116941 5.969058 5.034559 6.739478 5.585407 6.893520 2.305444 4.066254 0.000000 6.313047 2.574811 2.137622 2.233758 3.143844 1.104778 3.254182 2.669862 3.572875 3.019138 2.808492 3.350181 3.794533 4.897412 3.958594 4.518078 4.702104 5.777012 4.793301 5.614184 3.036601 4.145314 1.796837 0.000000 8.629818 4.567282 2.134964 3.391933 2.231263 3.352620 1.104396 4.703020 2.674478 2.852221 5.146920 3.777182 5.864401 2.794227 6.537275 4.650234 7.103713 3.900786 7.419486 4.705032 3.774097 2.720234 4.056299 4.053190 0.000000 7.758163 5.013670 2.176947 2.749532 2.202025 2.867116 1.123410 4.238297 3.476711 2.799268 5.135438 4.602937 5.091729 3.987077 6.509533 5.784233 6.465087 5.309785 7.096814 6.085111 2.600094 2.407488 3.149931 3.895857 1.802559 0.000000 9.702454 5.489393 2.113373 4.490449 4.153296 3.442753 2.739773 5.815937 4.661987 1.104971 6.192347 5.214596 6.967461 5.124637 7.543822 6.025339 8.185853 5.963328 8.462012 6.362927 4.839797 4.933828 3.716951 3.918695 2.643507 3.071558 0.000000 8.801179 5.712815 2.169957 3.977603 4.170194 2.865738 2.888578 5.333401 5.152795 1.121022 6.028758 5.751241 6.219839 5.905052 7.338829 6.844099 7.493050 6.986401 8.004104 7.398192 3.993795 4.845049 2.592052 3.576553 3.377947 2.734898 1.800831 0.000000 8.960543 4.980351 2.113262 4.219333 4.473267 2.753446 3.435726 5.298099 5.007280 1.104890 5.585451 5.182065 6.379804 5.861555 6.806590 6.081229 7.468685 6.688935 7.676689 6.776310 4.649354 5.420356 2.811943 2.888781 3.793138 3.834846 1.783873 1.798103 0.000000 2.912440 4.641081 5.071995 2.763920 3.956927 3.881383 4.955961 2.178800 4.925528 6.168258 3.425869 5.216496 1.094887 6.089160 3.916553 6.532663 2.173686 7.248984 3.447482 7.448111 2.329582 3.896098 3.856272 4.271322 5.971803 4.899595 7.055017 6.100386 6.551059 0.000000 8.500528 4.673690 4.221157 4.207384 2.654735 4.934454 3.060480 4.966803 2.167986 5.313916 5.161979 3.407942 6.011636 1.097902 6.321311 3.893829 7.014225 2.167998 7.178847 3.430345 4.664138 2.485097 5.831573 5.448491 2.580683 3.645961 5.156969 5.870214 6.132929 6.261531 0.000000 4.981906 2.602927 6.089885 4.711640 5.289040 5.171009 6.482209 3.448093 4.735043 7.329705 2.162035 3.638660 3.915362 5.833477 1.093875 4.009402 3.422777 6.084217 2.186401 5.293380 5.553410 5.841139 5.885591 4.500616 7.062361 7.260691 8.000274 7.979186 7.241622 5.010161 6.736903 0.000000 8.037115 2.527738 5.347995 5.194393 4.790690 5.345124 5.583906 4.849334 3.445265 6.474654 3.685514 2.156463 6.038300 3.889586 4.077830 1.094292 6.268142 3.440198 5.450060 2.189386 6.271269 5.499904 6.413638 4.790340 5.584621 6.658604 6.658971 7.448321 6.481793 6.970358 4.987462 3.606910 0.000000 9.964758 5.334583 5.882884 6.094603 4.684747 6.630231 5.115442 6.510873 3.468926 6.894282 6.175265 3.909621 7.652201 2.175120 7.067997 3.432773 8.370256 1.095162 8.139971 2.184184 6.800753 4.765853 7.672563 6.802899 4.454428 5.925791 6.569315 7.695058 7.487049 8.154192 2.494108 7.108035 4.356873 0.000000 2.931249 4.596165 7.441595 5.467012 6.388766 6.219177 7.696706 3.956991 6.304499 8.673936 3.440411 5.602943 3.451520 7.446038 2.185987 6.254188 2.180496 7.953603 1.093427 7.426653 5.899234 6.647770 6.605545 5.776347 8.484562 8.189262 9.507261 9.054626 8.663696 4.346749 8.135297 2.536847 6.040960 8.933789 0.000000 9.805621 4.556257 6.325511 6.484155 5.488921 6.794754 6.099906 6.489820 3.968034 7.368102 5.638199 3.440145 7.692360 3.436701 6.205644 2.174189 8.098992 2.186767 7.464139 1.095241 7.443619 5.924911 7.910137 6.551441 5.672114 7.132014 7.202714 8.349896 7.620665 8.469262 4.341802 5.870311 2.529419 2.528419 8.084862 0.000000 C17H16ClNO 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 0 269.64099999999985 AuxInfo=1/0/N:10,18,20,14,16,19,15,13,7,6,17,9,8,5,4,12,11,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,16.3,17.3/rA:36ClONCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s3s5;s4;s5;s3;s2s8;s2s9;s8;s9;s11;s12;s1s13;s14;s15s17;s16s18;s4;s5;s6;s6;s7;s7;s10;s10;s10;s13;s14;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4852831 0.2080116 0.1685049 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= 12246 NPrTT= 61892 LenC2= 10996 LenP2D= 35840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.12D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 230 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1246.00658076090 -1246.08718305593 -0.080602295033 -1246.25914257109 -0.171959515154 -1246.26182169734 -0.002679126252 -1246.27681397628 -0.014992278940 -1246.27804281787 -0.001228841591 -1246.27810168415 -0.000058866281 -1246.27811389797 -0.000012213823 -1246.27845419966 -0.000340301682 -1246.27845488600 -0.000000686349 -1246.27845484187 0.000000044137 -1246.27845520894 -0.000000367069 -1246.27845523093 -0.000000021993 -1246.27845523148 -0.000000000550 -1246.27845523159 -0.000000000109 -1246.27845523163 -0.000000000038 -1246.27845523 16 1.240998172420e+03 -6.160232816543e+03 2.053668357949e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 4.01D+02 7.35D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 7.02D+01 1.95D+00. 108 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 4.99D-01 1.14D-01. 108 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 5.72D-04 3.07D-03. 79 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 1.37D-07 2.06D-05. 8 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 8.55D-12 2.64D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.91D-15 6.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 522 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.373 -14.143 189.897 7.542 23.516 147.258 417.645 -35.939 334.482 15.641 81.788 300.741 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3402.800S 2017-08-31T14:09:21.000+02:00 -100.70263 -18.79456 -13.98519 -9.97110 -9.96884 -9.96605 -9.93104 -9.92495 -9.92397 -9.92386 -9.92347 -9.92277 -9.92098 -9.92048 -9.91891 -9.91090 -9.90855 -9.90745 -9.90579 -9.90567 -9.18165 -7.00740 -6.99366 -6.99338 -0.97713 -0.85005 -0.81326 -0.78252 -0.76739 -0.73636 -0.70614 -0.68936 -0.67675 -0.65409 -0.65010 -0.61263 -0.58173 -0.57001 -0.55220 -0.52962 -0.52688 -0.51425 -0.47447 -0.46352 -0.45220 -0.43768 -0.43156 -0.42397 -0.41026 -0.40318 -0.39530 -0.38878 -0.38455 -0.37957 -0.37543 -0.35912 -0.35108 -0.34500 -0.34318 -0.33611 -0.32634 -0.32516 -0.31720 -0.31648 -0.31489 -0.29958 -0.29203 -0.27724 -0.26884 -0.25873 -0.23698 -0.22431 -0.21945 -0.20001 -0.15568 -0.05413 -0.04817 -0.04031 -0.03260 -0.01585 0.05328 0.06874 0.07201 0.08183 0.09264 0.09992 0.10969 0.11618 0.11913 0.12144 0.12840 0.13457 0.13682 0.14054 0.14450 0.14627 0.14828 0.16235 0.16997 0.17460 0.17905 0.17969 0.19792 0.20001 0.20251 0.21270 0.21718 0.22227 0.22756 0.23589 0.23764 0.24733 0.25046 0.26645 0.26913 0.27673 0.28237 0.28679 0.29494 0.30502 0.30917 0.31255 0.32694 0.32921 0.33669 0.34277 0.34627 0.35026 0.35510 0.36292 0.36782 0.36999 0.37546 0.37905 0.38202 0.38689 0.40102 0.40504 0.40984 0.41444 0.41619 0.42117 0.42654 0.43722 0.44517 0.45027 0.46363 0.47556 0.48245 0.49192 0.50466 0.50722 0.51695 0.52542 0.53480 0.55588 0.55695 0.58488 0.59870 0.60224 0.60916 0.62016 0.62518 0.63013 0.64681 0.65024 0.65664 0.68697 0.69336 0.70629 0.73748 0.75850 0.77719 0.78235 0.79424 0.83041 0.83178 0.83741 0.87761 0.88058 0.90991 0.92090 0.93257 0.93943 0.94771 0.95540 0.97052 0.98737 1.00993 1.02095 1.03103 1.03610 1.05234 1.06947 1.08673 1.10707 1.11288 1.12851 1.13675 1.14445 1.17093 1.18116 1.18965 1.20464 1.21419 1.25710 1.26693 1.29753 1.30309 1.33882 1.35042 1.42374 1.47557 1.55540 1.59430 1.79071 5.87639 5.90782 5.91107 8.81610 22.29104 22.36885 22.50282 22.52762 22.54932 22.57357 22.58119 22.60085 22.61483 22.63959 22.66724 22.67626 22.69105 22.69851 22.72977 22.77218 22.78894 31.53492 41.57566 217.71925 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 Cl O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.065927 -0.325747 -0.051621 -0.313601 -0.292867 -0.437100 -0.411371 0.442563 0.424023 -0.633614 0.146076 0.120263 -0.427531 -0.382718 -0.343835 -0.360799 -0.116021 -0.268302 -0.217500 -0.225307 0.241563 0.236981 0.197296 0.265924 0.249522 0.180858 0.228110 0.187564 0.231301 0.260666 0.235013 0.257378 0.251645 0.227453 0.258696 0.230967 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 Cl O N C C C C C C C C C C C C C C C C C -0.065927 -0.325747 -0.051621 -0.072038 -0.055886 0.026120 0.019009 0.442563 0.424023 0.013360 0.146076 0.120263 -0.166865 -0.147705 -0.086457 -0.109154 -0.116021 -0.040850 0.041196 0.005660 0.00000 7.91531058e-01 3.31890394e-01 3.86989162e-01 2.54372834e+02 -1.41426280e+01 1.89896999e+02 7.54243171e+00 2.35160162e+01 1.47257698e+02 -5.4024 0.0019 0.0024 0.0025 4.7057 8.6313 34.1618 54.4284 63.7223 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.1065 54.4003 63.6801 94.1566 116.7393 151.5902 165.7919 203.3201 220.4890 234.1036 263.4146 286.9945 294.0365 306.0992 317.3328 366.7168 381.3561 395.6755 423.9181 463.8325 485.0560 512.1949 537.0350 579.1247 584.3487 607.9687 631.3602 669.4578 682.1335 716.1798 729.0094 758.5714 768.0510 770.9716 817.4238 824.5666 836.7328 866.3319 871.5896 880.1339 943.8018 944.8391 946.9232 966.6626 979.7106 992.1400 1017.1582 1037.3219 1040.4373 1072.3045 1083.4819 1092.3110 1107.3944 1108.9900 1141.2581 1164.0325 1168.5283 1182.3670 1188.5865 1196.4034 1214.9425 1218.8587 1232.4435 1234.2498 1247.9055 1257.2363 1284.7827 1312.9068 1334.7508 1351.8697 1354.0184 1376.5998 1380.9601 1411.8911 1431.3122 1435.9906 1466.3006 1467.2762 1476.2411 1478.1979 1487.7318 1498.8729 1575.9333 1585.2263 1605.1304 1615.5959 2815.7962 2844.4050 2891.1864 2996.2107 3014.7002 3016.1429 3026.7699 3036.2855 3073.4326 3110.9948 3136.8378 3148.4769 3154.5613 3159.2088 3170.8438 3178.9840 6.3396 3.8483 3.9606 5.2073 4.0183 3.4292 3.9863 2.4487 5.1340 1.4345 3.7165 4.5176 5.8219 4.1904 3.2794 4.1576 4.8751 3.5362 5.4541 3.4788 3.4250 4.8279 4.3262 4.3824 4.8574 4.5178 6.6825 5.9627 4.9387 3.7244 3.7415 2.4240 1.8925 2.8251 3.3370 1.8528 3.4182 1.5880 4.2505 1.4537 1.3714 2.7514 1.3912 2.6852 1.3189 1.7713 2.0222 2.3724 1.9024 2.4256 2.7896 2.1244 1.2883 1.6935 1.3787 1.9538 1.1120 1.4565 2.5931 1.5839 2.4238 1.8200 2.0433 1.4777 1.8557 1.5526 1.2651 1.6873 1.5053 1.5727 1.5686 6.9007 6.3635 2.9666 2.3229 1.1705 1.4363 1.6408 1.4313 1.4449 1.1484 1.0939 6.7972 6.9234 8.1272 6.9379 1.0711 1.0582 1.0717 1.0833 1.0847 1.0716 1.0901 1.0887 1.1010 1.0881 1.0880 1.0924 1.0938 1.0887 1.0998 1.0977 0.0043 0.0067 0.0095 0.0272 0.0323 0.0464 0.0646 0.0596 0.1471 0.0463 0.1519 0.2192 0.2966 0.2313 0.1946 0.3294 0.4177 0.3262 0.5775 0.4410 0.4748 0.7462 0.7351 0.8660 0.9772 0.9839 1.5694 1.5745 1.3540 1.1255 1.1716 0.8218 0.6578 0.9894 1.3137 0.7422 1.4100 0.7022 1.9025 0.6635 0.7198 1.4472 0.7350 1.4784 0.7458 1.0273 1.2327 1.5040 1.2133 1.6433 1.9295 1.4934 0.9308 1.2271 1.0580 1.5598 0.8946 1.1997 2.1584 1.3358 2.1080 1.5930 1.8286 1.3263 1.7026 1.4459 1.2304 1.7136 1.5801 1.6934 1.6943 7.7048 7.1501 3.4843 2.8038 1.4221 1.8194 2.0813 1.8378 1.8601 1.4976 1.4480 9.9462 10.2506 12.3370 10.6695 5.0034 5.0443 5.2781 5.7300 5.8081 5.7437 5.8841 5.9136 6.1277 6.2045 6.3073 6.3804 6.4133 6.4022 6.5149 6.5359 0.0093 1.3801 0.1149 0.9806 0.3192 0.1476 1.2082 0.8539 1.0204 1.7912 3.9763 0.7689 3.9266 4.0652 1.3135 0.1320 2.6406 2.1351 4.9685 8.3936 6.0565 4.4372 1.6195 1.3410 11.5571 4.9318 3.0594 4.0432 12.1101 5.8890 2.1798 26.0546 64.8349 7.4269 17.2964 53.2125 7.6487 2.8879 3.5878 15.0917 0.7485 15.5147 5.7130 7.4158 0.0657 0.7162 4.0149 4.2116 24.7147 39.1021 7.3658 17.0272 9.1160 48.8100 9.0143 2.0191 1.8500 23.4170 226.8860 10.4451 80.2760 16.2725 5.5073 3.9763 22.0696 2.2653 2.5744 4.1341 4.3841 1.4085 5.8062 1.4361 11.8666 21.1038 42.9459 0.3081 155.3386 80.5729 6.2676 27.7176 3.5415 11.4313 7.5104 14.8160 4.0198 5.4164 102.4754 196.3681 116.1036 12.1651 42.6107 32.0203 38.5925 29.1931 27.2586 10.2177 8.7105 2.3400 24.6650 1.3134 16.8556 2.7886 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.06 0.18 -0.10 -0.06 -0.18 0.07 -0.02 0.02 0.06 0.00 -0.08 0.01 0.00 -0.06 0.01 0.00 -0.10 -0.01 -0.04 -0.01 0.05 -0.02 -0.07 0.03 0.06 -0.03 -0.02 -0.10 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