Gaussian 09 GINC-KIMIK2019 CBGUSER 000005018 EM64L-G09RevD.01 14-Apr-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:12,20,18,19,14,15,8,7,13,11,5,10,9,6,4,17,16,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3/rA:38ClONCCC3CCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s7;s6s8;s4;s6;s3;s9;s10;s10;s2s11;s1s13s16;s14;s15;s18s19;s4;s5;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s15;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8483.inp" -scrdir="/scratch/" chk=000005018.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 000005018 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 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 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 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 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 (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 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 18 18 19 19 20 17 16 38 5 7 12 5 6 10 21 22 23 9 11 8 24 25 9 26 27 13 14 15 16 28 29 30 31 17 32 18 33 19 34 17 20 35 20 36 37 1.7256 1.3618 0.9729 1.4729 1.4697 1.4676 1.5549 1.5265 1.5336 1.1016 1.0998 1.0988 1.4081 1.4087 1.5299 1.0983 1.0983 1.5068 1.0962 1.0982 1.4061 1.3895 1.3895 1.3941 1.0882 1.096 1.0958 1.0959 1.3939 1.0886 1.3949 1.0848 1.3948 1.0846 1.389 1.3949 1.0861 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 5 7 5 5 5 6 6 10 3 3 3 4 4 22 4 4 9 3 3 3 8 8 24 7 7 7 9 9 26 6 6 8 4 4 14 6 6 16 3 3 3 29 29 30 9 9 17 10 10 18 10 10 19 2 2 11 1 1 13 14 14 20 15 15 20 18 18 19 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 38 7 12 12 6 10 21 10 21 21 4 22 23 22 23 23 9 11 11 8 24 25 24 25 25 9 26 27 26 27 27 8 13 13 14 15 15 16 28 28 29 30 31 30 31 31 17 32 32 18 33 33 19 34 34 11 17 17 13 16 16 20 35 35 20 36 36 19 37 37 108.3122 113.1331 109.6119 109.4525 109.766 116.5722 104.2114 115.3994 106.252 103.2207 115.6685 110.2733 108.4965 110.0454 106.7609 104.9807 122.4285 118.6249 118.9454 113.548 107.997 111.309 106.0192 110.9458 106.5931 113.2948 111.3934 107.4653 110.2538 109.103 104.926 121.8793 119.2376 118.8813 119.6143 119.6199 120.7658 121.0914 119.9806 118.9275 112.0798 110.7293 110.6752 108.4526 108.4641 106.2284 121.0256 119.4766 119.4978 119.6224 122.8524 117.5163 119.6166 122.3771 117.9952 118.8826 121.2868 119.8305 119.059 121.0723 119.8684 119.994 120.0362 119.9693 120.0059 120.028 119.9655 119.9954 119.9979 120.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 7 7 7 12 12 12 5 5 5 12 12 12 5 5 5 7 7 7 6 6 6 10 10 10 21 21 21 5 5 10 10 21 21 5 5 6 6 21 21 4 4 11 11 4 4 9 9 3 3 3 24 24 24 25 25 25 7 7 26 26 27 27 6 6 8 8 4 4 15 15 4 4 14 14 6 6 28 28 9 9 32 32 10 10 33 33 10 10 34 34 2 2 11 11 14 14 35 35 15 15 36 36 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 16 16 5 5 5 5 5 5 7 7 7 7 7 7 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 11 17 4 22 23 4 22 23 8 24 25 8 24 25 29 30 31 29 30 31 3 22 23 3 22 23 3 22 23 9 11 9 11 9 11 14 15 14 15 14 15 8 13 8 13 16 28 16 28 9 26 27 9 26 27 9 26 27 6 13 6 13 6 13 17 32 17 32 18 33 18 33 19 34 19 34 2 17 2 17 1 16 1 16 20 35 20 35 20 36 20 36 1 13 1 13 19 37 19 37 18 37 18 37 -179.9822 -0.0421 72.3226 -53.3343 -167.7996 -165.22 69.1231 -45.3422 -69.4638 173.2721 56.5916 167.99 50.726 -65.9545 -61.9686 176.7842 59.2552 62.6533 -58.5939 -176.1229 -81.3503 44.423 157.8299 52.2277 178.001 -68.5921 165.2103 -69.0164 44.3905 60.178 -120.2347 -73.9945 105.5928 172.2941 -8.1186 -150.0193 29.9976 -19.0188 160.9981 96.4357 -83.5474 -0.3049 179.2031 -179.8909 -0.3829 -179.4231 0.3257 0.1788 179.9276 80.7349 -44.2577 -158.6677 -160.8553 74.152 -40.2579 -45.5126 -170.5053 75.0848 -62.3325 118.1579 63.2725 -116.2372 178.0025 -1.5072 0.3596 -179.7361 179.8824 -0.2133 -179.9847 -1.1026 -0.0019 178.8803 179.9902 1.2292 0.0073 -178.7537 -179.9982 0.0608 0.2505 -179.6906 -179.9277 -0.1202 0.168 179.9755 0.0036 179.7439 -178.9376 0.8028 -0.0145 -179.7227 178.8005 -0.9077 -0.2275 179.9689 179.712 -0.0915 -0.0107 179.8785 -179.7513 0.1379 0.0162 -179.873 179.7246 -0.1646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 228 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 38 38 38 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= 12880 NPrTT= 64734 LenC2= 11577 LenP2D= 37556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.14D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00612 0.00795 0.00898 0.01009 0.01161 0.01297 0.01549 0.01686 0.01946 0.02039 0.02072 0.02088 0.02123 0.02155 0.02156 0.02169 0.02177 0.02184 0.02192 0.02197 0.02205 0.02209 0.02235 0.02304 0.03316 0.04028 0.04878 0.04997 0.05313 0.05468 0.05891 0.06301 0.06641 0.07023 0.07465 0.08324 0.09050 0.09448 0.09586 0.10015 0.11856 0.13565 0.14097 0.15552 0.15768 0.15914 0.15954 0.16000 0.16000 0.16004 0.16017 0.16026 0.16053 0.17342 0.17638 0.19136 0.19745 0.21899 0.22002 0.22327 0.22976 0.23475 0.23647 0.24342 0.24686 0.25186 0.25401 0.27037 0.28515 0.28930 0.29283 0.30564 0.31721 0.33615 0.33693 0.33805 0.33856 0.33897 0.33903 0.33993 0.34119 0.34142 0.34245 0.34518 0.34994 0.35045 0.35239 0.35264 0.35273 0.35444 0.35523 0.35661 0.36723 0.40826 0.41361 0.42439 0.43229 0.44066 0.45505 0.45718 0.46221 0.46832 0.47069 0.47282 0.50088 0.52675 0.54082 RFO step: Lambda=-6.73378394D-09. 1 2 0.00090467 0.00000053 0.00000033 0.00000009 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 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 3.47370 2.63834 1.87877 2.80076 2.79989 2.79395 2.94148 2.89773 2.91985 2.09979 2.11824 2.09355 2.69681 2.66748 2.93001 2.09158 2.11883 2.86994 2.09117 2.08931 2.67393 2.68560 2.68047 2.67119 2.06979 2.11553 2.08754 2.08891 2.65319 2.06847 2.66734 2.07208 2.67269 2.06544 2.66873 2.67233 2.07143 2.67000 2.07179 2.07105 1.91779 2.01640 1.93325 1.94552 1.97459 2.02066 1.80033 1.96498 1.84001 1.83932 2.05228 1.94264 1.85661 1.86692 1.87547 1.86031 2.11702 2.07713 2.08902 1.98428 1.86016 1.95272 1.88742 1.90632 1.86769 1.98931 1.87578 1.88437 1.93538 1.90334 1.87145 2.11638 2.07468 2.09178 2.07222 2.14585 2.06295 2.12270 2.11068 2.04981 1.98096 1.91435 1.91657 1.88321 1.87998 1.88610 2.10011 2.09580 2.08727 2.11457 2.08463 2.08397 2.10712 2.08301 2.09209 2.06600 2.16075 2.05644 2.10319 2.05660 2.12338 2.09706 2.09002 2.09611 2.10384 2.08624 2.09308 2.08079 2.10079 2.10159 3.14090 -0.00242 1.12134 -1.04043 -3.06014 -2.92874 1.19267 -0.82704 -1.14501 3.06057 1.02466 2.91119 0.83358 -1.20232 -1.12283 3.05261 0.98236 1.14829 -0.95945 -3.02970 -1.33455 0.86484 2.85681 0.97060 -3.11320 -1.12123 2.96975 -1.11404 0.87793 1.07004 -2.07652 -1.26207 1.87456 3.02475 -0.12181 -3.09625 0.11730 -0.78664 2.42691 1.21015 -1.85948 -0.04111 3.12908 3.10548 -0.00751 -3.13058 0.01082 0.00613 -3.13566 1.42454 -0.72760 -2.74120 -2.79668 1.33437 -0.67922 -0.76996 -2.92210 1.34749 -1.08582 2.02690 1.03360 -2.13687 3.09047 -0.07999 0.00211 -3.14144 -3.11130 0.02833 -3.06865 0.07828 0.00443 -3.13183 3.06327 -0.12572 -0.00673 3.08747 3.14077 0.00079 -0.00064 -3.14061 -3.14113 0.00497 0.00242 -3.13468 0.00130 -3.14139 3.13756 -0.00514 0.00334 3.13749 -3.09061 0.04354 -0.00029 3.13692 3.13959 -0.00639 -0.00479 3.14159 3.13791 0.00110 0.00250 3.13931 -3.13162 0.00519 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 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 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00023 0.00023 0.00025 0.00030 0.00030 0.00033 -0.00007 -0.00008 -0.00007 -0.00018 -0.00018 -0.00017 -0.00008 -0.00010 -0.00006 -0.00003 -0.00005 -0.00001 -0.00018 -0.00016 -0.00020 -0.00025 -0.00023 -0.00028 -0.00024 -0.00022 -0.00027 -0.00002 0.00006 0.00013 0.00022 0.00007 0.00016 0.00143 0.00134 0.00130 0.00122 0.00138 0.00129 0.00010 0.00010 0.00001 0.00001 -0.00011 -0.00011 -0.00002 -0.00002 -0.00009 -0.00011 -0.00009 -0.00006 -0.00008 -0.00006 -0.00012 -0.00013 -0.00011 0.00001 0.00001 0.00005 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00012 -0.00016 -0.00005 -0.00008 0.00011 0.00035 0.00003 0.00026 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00006 0.00004 0.00002 -0.00001 -0.00022 -0.00025 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00005 0.00005 -0.00005 -0.00005 -0.00002 -0.00002 3.47369 2.63828 1.87875 2.80071 2.79984 2.79391 2.94153 2.89775 2.91984 2.09979 2.11824 2.09356 2.69680 2.66750 2.93000 2.09158 2.11883 2.86996 2.09116 2.08932 2.67394 2.68557 2.68046 2.67119 2.06979 2.11552 2.08755 2.08892 2.65319 2.06847 2.66739 2.07206 2.67268 2.06543 2.66875 2.67232 2.07143 2.67001 2.07179 2.07106 1.91784 2.01637 1.93333 1.94554 1.97453 2.02055 1.80041 1.96504 1.84004 1.83933 2.05219 1.94269 1.85665 1.86695 1.87551 1.86025 2.11703 2.07711 2.08903 1.98431 1.86018 1.95273 1.88740 1.90630 1.86766 1.98933 1.87580 1.88437 1.93538 1.90334 1.87142 2.11639 2.07467 2.09177 2.07231 2.14574 2.06298 2.12270 2.11064 2.04984 1.98099 1.91437 1.91658 1.88320 1.87997 1.88605 2.10010 2.09579 2.08729 2.11456 2.08470 2.08392 2.10712 2.08311 2.09199 2.06602 2.16074 2.05642 2.10315 2.05663 2.12340 2.09706 2.09003 2.09609 2.10383 2.08627 2.09306 2.08080 2.10080 2.10157 3.14088 -0.00243 1.12157 -1.04020 -3.05989 -2.92844 1.19297 -0.82671 -1.14508 3.06049 1.02459 2.91102 0.83340 -1.20250 -1.12291 3.05252 0.98230 1.14826 -0.95950 -3.02971 -1.33473 0.86468 2.85661 0.97034 -3.11344 -1.12150 2.96951 -1.11427 0.87766 1.07001 -2.07646 -1.26194 1.87478 3.02482 -0.12165 -3.09482 0.11865 -0.78533 2.42813 1.21153 -1.85819 -0.04101 3.12918 3.10549 -0.00750 -3.13069 0.01071 0.00610 -3.13568 1.42444 -0.72771 -2.74128 -2.79674 1.33429 -0.67928 -0.77008 -2.92224 1.34738 -1.08581 2.02691 1.03364 -2.13682 3.09048 -0.07999 0.00211 -3.14145 -3.11129 0.02833 -3.06877 0.07812 0.00439 -3.13191 3.06338 -0.12537 -0.00670 3.08773 3.14079 0.00081 -0.00062 -3.14060 -3.14113 0.00496 0.00243 -3.13467 0.00132 -3.14139 3.13762 -0.00510 0.00336 3.13749 -3.09083 0.04330 -0.00030 3.13692 3.13958 -0.00639 -0.00476 -3.14157 3.13796 0.00115 0.00245 3.13926 -3.13164 0.00516 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.005530 0.000905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.872653e-09 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 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 18 18 19 19 20 17 16 38 5 7 12 5 6 10 21 22 23 9 11 8 24 25 9 26 27 13 14 15 16 28 29 30 31 17 32 18 33 19 34 17 20 35 20 36 37 1.8382 1.3961 0.9942 1.4821 1.4816 1.4785 1.5566 1.5334 1.5451 1.1112 1.1209 1.1079 1.4271 1.4116 1.5505 1.1068 1.1212 1.5187 1.1066 1.1056 1.415 1.4212 1.4184 1.4135 1.0953 1.1195 1.1047 1.1054 1.404 1.0946 1.4115 1.0965 1.4143 1.093 1.4122 1.4141 1.0962 1.4129 1.0963 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 5 5 7 5 5 5 6 6 10 3 3 3 4 4 22 4 4 9 3 3 3 8 8 24 7 7 7 9 9 26 6 6 8 4 4 14 6 6 16 3 3 3 29 29 30 9 9 17 10 10 18 10 10 19 2 2 11 1 1 13 14 14 20 15 15 20 18 18 19 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 38 7 12 12 6 10 21 10 21 21 4 22 23 22 23 23 9 11 11 8 24 25 24 25 25 9 26 27 26 27 27 8 13 13 14 15 15 16 28 28 29 30 31 30 31 31 17 32 32 18 33 33 19 34 34 11 17 17 13 16 16 20 35 35 20 36 36 19 37 37 109.8813 115.5311 110.7672 111.4702 113.1355 115.7751 103.1514 112.585 105.4247 105.3851 117.5871 111.3048 106.376 106.9669 107.4567 106.5881 121.2963 119.0109 119.6922 113.691 106.5792 111.8826 108.141 109.2238 107.011 113.9791 107.4741 107.9665 110.8894 109.0534 107.2261 121.2597 118.8702 119.8499 118.7297 122.9479 118.1985 121.6219 120.9328 117.4453 113.5007 109.6844 109.8112 107.9 107.7149 108.0658 120.3277 120.0803 119.592 121.1562 119.4405 119.4026 120.729 119.3477 119.8677 118.373 123.8017 117.8252 120.504 117.8347 121.6608 120.1528 119.7491 120.0981 120.5414 119.5326 119.9246 119.2207 120.3665 120.4122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 7 7 7 12 12 12 5 5 5 12 12 12 5 5 5 7 7 7 6 6 6 10 10 10 21 21 21 5 5 10 10 21 21 5 5 6 6 21 21 4 4 11 11 4 4 9 9 3 3 3 24 24 24 25 25 25 7 7 26 26 27 27 6 6 8 8 4 4 15 15 4 4 14 14 6 6 28 28 9 9 32 32 10 10 33 33 10 10 34 34 2 2 11 11 14 14 35 35 15 15 36 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 16 16 5 5 5 5 5 5 7 7 7 7 7 7 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 11 17 4 22 23 4 22 23 8 24 25 8 24 25 29 30 31 29 30 31 3 22 23 3 22 23 3 22 23 9 11 9 11 9 11 14 15 14 15 14 15 8 13 8 13 16 28 16 28 9 26 27 9 26 27 9 26 27 6 13 6 13 6 13 17 32 17 32 18 33 18 33 19 34 19 34 2 17 2 17 1 16 1 16 20 35 20 35 20 36 20 36 1 13 1 13 19 37 19 37 18 37 18 179.9601 -0.1387 64.2479 -59.6123 -175.3332 -167.8047 68.3351 -47.3858 -65.6041 175.3577 58.7088 166.7989 47.7608 -68.8881 -64.3334 174.9019 56.2851 65.7923 -54.9724 -173.5892 -76.464 49.5516 163.6833 55.6111 -178.3733 -64.2416 170.1543 -63.8301 50.3016 61.3086 -118.9759 -72.3111 107.4045 173.3053 -6.9791 -177.402 6.7209 -45.071 139.0519 69.3366 -106.5405 -2.3552 179.2831 177.9311 -0.4305 -179.3693 0.6197 0.351 -179.6601 81.6199 -41.6886 -157.059 -160.2378 76.4537 -38.9167 -44.1156 -167.4241 77.2055 -62.2131 116.1327 59.2208 -122.4334 177.0709 -4.5833 0.121 -179.9913 -178.2643 1.6234 -175.8207 4.4851 0.2539 -179.4404 175.5124 -7.2031 -0.3853 176.8991 179.9527 0.0455 -0.0367 -179.9438 -179.9733 0.2845 0.1384 -179.6038 0.0745 -179.9886 179.7689 -0.2943 0.1916 179.7652 -177.0788 2.4948 -0.0163 179.7325 179.8853 -0.3659 -0.2743 -180.0004 179.7891 0.063 0.1432 179.8692 -179.4287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.64099999999985 AuxInfo=1/0/N:12,20,18,19,14,15,8,7,13,11,5,10,9,6,4,17,16,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3/rA:38ClONCCC3CCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s7;s6s8;s4;s6;s3;s9;s10;s10;s2s11;s1s13s16;s14;s15;s18s19;s4;s5;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s15;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.003276 0.000000 7.132161 6.806378 0.000000 6.063555 4.895972 2.563475 0.000000 6.776085 5.877247 1.472947 1.554896 0.000000 4.537841 3.671291 3.254535 1.526484 2.520557 0.000000 6.192153 6.452663 1.469664 3.171705 2.455687 3.161868 0.000000 5.193595 5.678132 2.509386 3.022436 3.089026 2.548349 1.529884 0.000000 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3.927333 6.290526 8.019429 1.970213 2.531171 7.427399 8.940919 8.690403 5.695898 6.359546 7.582228 7.997578 6.658225 6.771084 6.502192 3.566800 8.674470 9.477769 9.334494 4.635234 5.305683 8.491348 7.466531 9.995221 9.590564 0.000000 0.4613461 0.1980361 0.1629133 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= 235 235 235 235 235 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12880 NPrTT= 64734 LenC2= 11548 LenP2D= 37325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.46D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 236 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1247.10698593405 -1247.18487612086 -0.077890186811 -1247.40442040916 -0.219544288295 -1247.42252191525 -0.018101506096 -1247.46583107404 -0.043309158782 -1247.46740541264 -0.001574338601 -1247.46754146181 -0.000136049169 -1247.46756842009 -0.000026958287 -1247.46757006168 -0.000001641592 -1247.46770558366 -0.000135521978 -1247.46770606215 -0.000000478486 -1247.46770593951 0.000000122640 -1247.46770616152 -0.000000222011 -1247.46770616560 -0.000000004078 -1247.46770616594 -0.000000000346 -1247.46770616596 -0.000000000022 -1247.46770616600 -0.000000000031 -1247.46770617 17 1.243355898830e+03 -6.230130231419e+03 2.086861455166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.26799669e-01 7.13705054e-01 1.33589213e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 1 1 0.046561823 -0.006604116 0.014915461 0.004121455 -0.014129646 -0.023982436 -0.005873313 0.000489499 -0.001266034 0.010243659 0.003954528 -0.004903060 -0.012842088 -0.009514287 0.002642266 -0.002893353 -0.010426868 -0.009811986 -0.012079241 -0.006168436 0.011435204 0.008180473 -0.001224491 0.001868304 0.000976154 0.001241152 0.010842413 0.024581892 0.027664501 -0.005165040 -0.012860275 0.003773067 -0.000698630 -0.009619593 -0.002683088 0.002951432 -0.004931370 0.003724201 0.002183179 0.003697654 -0.013349279 0.006903516 -0.015191595 0.000950993 -0.003651470 -0.006038112 0.000230471 -0.004351104 -0.035809261 0.013679400 0.005013408 0.000316795 -0.009120837 0.005181541 -0.009873725 0.001274639 -0.002539741 -0.009397892 -0.008452374 0.007157639 0.003850116 0.000123154 -0.007262091 0.012625509 0.001471695 -0.005330941 -0.006621282 0.002532899 -0.001099136 -0.004978872 0.005232595 0.001496844 0.012333294 0.005079050 -0.005024650 -0.009324295 -0.000327726 -0.002302561 0.004435997 0.001702282 0.003961108 0.001004404 -0.002613119 -0.003787332 0.007398467 0.011084192 -0.007072909 0.000049310 0.002301936 0.005979146 -0.003301319 -0.002187067 -0.005125127 0.001208960 0.001616467 0.003859855 0.007938084 0.003520794 -0.001275962 0.001731370 0.007110824 -0.002234731 0.001904299 -0.005444251 0.003653972 -0.006634313 0.001381928 -0.000642732 -0.004886735 -0.003919135 0.003280162 0.019996918 -0.003975548 0.004202225 0.046561823 0.009523388 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1247.48599733266 -1247.48604614072 -0.000048808065 -1247.48604154622 0.000004594500 -1247.48604165679 -0.000000110572 -1247.48604198677 -0.000000329974 -1247.48604237745 -0.000000390678 -1247.48604242184 -0.000000044395 -1247.48604242316 -0.000000001315 -1247.48604242343 -0.000000000271 -1247.48604242349 -0.000000000060 -1247.48604242 10 1.242145738528e+03 -6.184052609094e+03 2.064554333694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 -100.718882 -18.799096 -13.992830 -9.981000 -9.968463 -9.926045 -9.922975 -9.921131 -9.919824 -9.919280 -9.917709 -9.915294 -9.911436 -9.911429 -9.899602 -9.899223 -9.899173 -9.898787 -9.895897 -9.893546 -9.197683 -7.023071 -7.010174 -7.009363 -0.980618 -0.843786 -0.812084 -0.780349 -0.767295 -0.722965 -0.714021 -0.676469 -0.665983 -0.661991 -0.645404 -0.598356 -0.595906 -0.564767 -0.543976 -0.536585 -0.524227 -0.508317 -0.481433 -0.460828 -0.448331 -0.438790 -0.420021 -0.415863 -0.409374 -0.400473 -0.395385 -0.389870 -0.381112 -0.379250 -0.369954 -0.366083 -0.363224 -0.353937 -0.339554 -0.332801 -0.326749 -0.320896 -0.313434 -0.308694 -0.307882 -0.302065 -0.298672 -0.293703 -0.287669 -0.283600 -0.275816 -0.227631 -0.218999 -0.212715 -0.198213 -0.165414 -0.049134 -0.036375 -0.033636 -0.030541 -0.026667 0.048040 0.066658 0.084452 0.088932 0.091571 0.097404 0.109756 0.110785 0.121212 0.123728 0.127379 0.131266 0.135649 0.140739 0.145229 0.146974 0.151541 0.155618 0.165385 0.172405 0.173664 0.181116 0.182953 0.190995 0.196456 0.203732 0.211202 0.215699 0.224853 0.229165 0.241574 0.246420 0.253488 0.261493 0.271949 0.275100 0.281149 0.291553 0.300691 0.301982 0.314681 0.321420 0.328831 0.331763 0.339016 0.342968 0.346737 0.350817 0.359389 0.361022 0.362382 0.370110 0.372435 0.374147 0.381357 0.386844 0.391469 0.398953 0.405746 0.415059 0.420136 0.425998 0.426518 0.437684 0.440904 0.455366 0.458533 0.475310 0.478553 0.486428 0.497390 0.504176 0.514035 0.519783 0.527558 0.531474 0.546524 0.559681 0.571611 0.593422 0.606356 0.618295 0.626582 0.637027 0.641832 0.661721 0.668693 0.670678 0.678710 0.710046 0.723497 0.725153 0.732729 0.745294 0.753257 0.768534 0.796280 0.832506 0.851674 0.871970 0.879579 0.891444 0.908309 0.921116 0.937462 0.939293 0.952681 0.971364 0.981827 0.996548 1.002213 1.014303 1.033963 1.043072 1.061533 1.071347 1.080301 1.084353 1.098391 1.120615 1.130643 1.139134 1.150380 1.159844 1.166857 1.179433 1.218815 1.249859 1.260129 1.301009 1.331743 1.351129 1.386605 1.422638 1.426273 1.500826 1.528792 1.581426 1.732771 5.863007 5.901631 5.907600 8.813354 22.289426 22.375330 22.513588 22.553979 22.569256 22.571628 22.589882 22.598569 22.612899 22.658024 22.682734 22.694080 22.701093 22.712404 22.741038 22.788899 22.810447 31.531947 41.516335 217.716767 137.016927 29.116732 22.049458 15.955842 15.955101 15.957905 15.958491 15.954144 15.953443 15.956079 15.953983 15.957419 15.955549 15.953138 15.955582 15.955872 15.955545 15.955941 15.954263 15.954109 21.398429 20.479995 20.496677 20.498341 2.566794 1.704215 2.069980 1.908422 1.716588 1.564773 1.637956 1.741172 1.606657 1.671780 1.632283 1.571522 1.609607 1.448707 1.643589 1.449135 1.605726 1.436893 1.498447 1.135612 1.284846 1.221798 1.421226 1.397221 1.237512 1.284529 1.342106 1.319613 1.187932 1.316613 1.381062 1.285927 1.194464 1.307887 1.326148 1.476372 1.463214 1.276639 1.396738 1.617183 1.998181 1.490791 1.410343 1.459505 1.854533 1.800671 1.612993 1.437059 1.133996 1.229533 1.712010 1.675402 1.458863 1.679598 2.063951 1.982192 1.475642 1.715159 1.182045 1.236619 1.706811 1.439619 1.392791 1.379895 1.325034 1.363060 1.488462 1.111400 1.160098 1.230820 1.318996 1.225315 1.274541 1.327149 1.367157 1.283472 1.631298 1.582373 1.341995 1.432031 1.352525 1.417319 1.209245 1.263079 1.621294 1.086446 1.161631 1.427413 1.523532 1.196709 1.399418 1.342735 1.585526 1.341082 1.343223 1.430939 1.513738 1.365617 1.764165 2.214936 1.654908 1.702410 1.456384 1.855502 1.891819 1.794535 2.028595 1.968295 1.827096 1.905379 1.889934 1.869967 1.964616 2.046852 1.730896 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PT4622.200S 2017-04-14T08:17:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 H H -0.004044 -0.403652 -0.029838 -0.353220 -0.471224 0.452800 -0.387853 -0.609556 0.400344 0.434433 -0.624348 -0.646350 -0.464622 -0.419964 -0.359051 0.478110 -0.488050 -0.252559 -0.258190 -0.253299 0.230626 0.223565 0.208866 0.215075 0.201818 0.255975 0.211479 0.273163 0.194716 0.231222 0.226701 0.259807 0.260113 0.229377 0.229608 0.227578 0.230069 0.350375 0.00000 -9.92605 -9.92297 -9.92113 -9.91982 -9.91928 -9.91771 -9.91529 -9.91144 -9.91143 -9.89960 -9.89922 -9.89917 -9.89879 -9.89590 -9.89355 -9.19768 -7.02307 -7.01017 -7.00936 -0.98062 -0.84379 -0.81208 -0.78035 -0.76730 -0.72297 -0.71402 -0.67647 -0.66598 -0.66199 -0.64540 -0.59836 -0.59591 -0.56477 -0.54398 -0.53658 -0.52423 -0.50832 -0.48143 -0.46083 -0.44833 -0.43879 -0.42002 -0.41586 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1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 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0.16578 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 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 H H -0.066337 -0.415325 -0.074741 -0.356149 -0.468673 0.477335 -0.364169 -0.602227 0.389358 0.389437 -0.607079 -0.625243 -0.471355 -0.391924 -0.389346 0.411087 -0.345430 -0.234903 -0.246026 -0.248476 0.227323 0.209305 0.218018 0.206604 0.193580 0.250908 0.211998 0.270310 0.194560 0.225231 0.222286 0.259541 0.245871 0.275151 0.223334 0.221304 0.225804 0.359060 0.00000 -3.88517423e-01 7.54946599e-01 6.58558637e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9875 1.9189 0.1674 2.1646 -124.1832 -117.9875 -125.0209 -2.9206 0.8397 -1.2497 -1.7860 4.4097 -2.6237 -2.9206 0.8397 -1.2497 -95.4879 -9.7043 -30.8452 -46.4127 -14.3090 -5.2574 -36.8043 10.5530 2.2288 11.3786 -5415.8715 -2292.4346 -882.0163 -2.6677 -261.1138 93.7156 1.3911 -107.5225 54.9650 -1313.6795 -1170.2920 -550.9005 -36.8813 -71.1753 47.6964 0 -1247.4860424 7.458E-9 8.4E-6 -1.3278611,3.2785403,-1.9506792,-2.1713634,0.6242755,-0.929116 C01 [X(C17H18Cl1N1O1)] -0.3885174 0.7549466 0.0658559 @ -0.000002087 0.000000187 -0.000002093 -0.000008823 0.000016664 0.000021080 0.000002848 0.000006311 0.000002216 -0.000000887 0.000004920 -0.000004134 -0.000000567 0.000004433 0.000014697 0.000003531 0.000004816 0.000015224 -0.000009860 -0.000010623 -0.000011599 -0.000003226 0.000008358 -0.000006072 -0.000001156 -0.000006991 -0.000010650 -0.000018914 -0.000020337 -0.000004861 0.000008155 -0.000004524 -0.000006168 0.000011771 -0.000010485 0.000007484 0.000013221 -0.000000218 0.000009904 0.000020536 0.000027396 -0.000012587 0.000015873 0.000012388 0.000008571 0.000012884 -0.000018509 -0.000029838 -0.000001796 -0.000002533 -0.000008402 -0.000007980 -0.000010042 0.000007605 -0.000002925 0.000005665 -0.000001075 0.000005780 -0.000004319 -0.000001102 -0.000003942 -0.000001875 0.000001645 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AuxInfo=1/0/N:12,20,18,19,14,15,8,7,13,11,5,10,9,6,4,17,16,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3/rA:38ClONCCC3CCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s7;s6s8;s4;s6;s3;s9;s10;s10;s2s11;s1s13s16;s14;s15;s18s19;s4;s5;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s15;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000005018 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H18ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.64099999999985 0 1 AuxInfo=1/0/N:12,20,18,19,14,15,8,7,13,11,5,10,9,6,4,17,16,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3/rA:38ClONCCC3CCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s7;s6s8;s4;s6;s3;s9;s10;s10;s2s11;s1s13s16;s14;s15;s18s19;s4;s5;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s15;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9244.inp" -scrdir="/scratch/" chk=000005018-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 000005018 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 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 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 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 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 (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| 0.000423 0.000079 0.084053 0.019076 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.171191e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1629.8664657097 244 564 244 76 76 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 38 38 38 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 0 269.64099999999985 AuxInfo=1/0/N:12,20,18,19,14,15,8,7,13,11,5,10,9,6,4,17,16,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3/rA:38ClONCCC3CCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s7;s6s8;s4;s6;s3;s9;s10;s10;s2s11;s1s13s16;s14;s15;s18s19;s4;s5;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s15;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.082568 0.000000 7.296413 6.889640 0.000000 6.183903 4.948250 2.599271 0.000000 6.969480 5.972360 1.482095 1.556566 0.000000 4.651274 3.720616 3.308043 1.533415 2.578736 0.000000 6.344889 6.534522 1.481638 3.187826 2.506941 3.198800 0.000000 5.355684 5.773302 2.538778 3.012230 3.124456 2.567565 1.550495 0.000000 4.144973 4.255067 3.294228 2.580980 3.192295 1.427090 2.573804 1.518707 0.000000 6.926329 5.834900 3.176936 1.545120 2.627155 2.560984 3.828502 3.354231 3.269763 0.000000 4.105608 2.413079 4.606994 2.538381 3.645717 1.411571 4.496807 3.855442 2.454543 3.537891 0.000000 8.507980 8.099056 1.478496 3.870425 2.436490 4.670099 2.446384 3.835760 4.667139 4.453656 5.874797 0.000000 2.823172 3.756030 4.596909 3.866388 4.508719 2.447186 3.631112 2.539259 1.414983 4.546022 2.809535 5.881459 0.000000 6.708613 5.537095 4.511436 2.553054 3.930320 3.000296 4.921229 4.071669 3.694703 1.421158 3.583747 5.847390 4.686976 0.000000 8.158783 7.235351 3.118798 2.604489 3.004708 3.795921 4.031691 3.849802 4.257600 1.418442 4.900825 4.113782 5.602277 2.436542 0.000000 2.792425 1.396148 5.625821 3.855403 4.854035 2.466358 5.190134 4.378031 2.859833 4.757324 1.413532 6.889551 2.459090 4.615422 6.117303 0.000000 1.838205 2.477379 5.592145 4.346175 5.177756 2.813223 4.807885 3.832532 2.445344 5.140808 2.419931 6.864906 1.404007 5.061721 6.383202 1.412233 0.000000 7.764981 6.725536 5.488645 3.864624 5.094385 4.373852 5.934959 5.038863 4.888233 2.467321 4.943855 6.743439 5.812522 1.411497 2.822002 5.871963 6.234182 0.000000 9.049783 8.182206 4.414793 3.897633 4.418530 4.953973 5.221417 4.862037 5.327529 2.462213 5.968695 5.309673 6.574689 2.812921 1.414328 7.114769 7.349635 2.438618 0.000000 8.883765 7.970849 5.456846 4.399383 5.298858 5.196855 6.070341 5.387069 5.601356 2.857107 5.996170 6.523552 6.674696 2.448954 2.455104 7.020146 7.294790 1.414137 1.412902 0.000000 6.541494 4.774091 3.453370 1.111160 2.108227 2.119527 4.176952 4.085003 3.440236 2.129100 2.522716 4.519563 4.564517 2.850309 3.179619 3.935212 4.746221 4.141070 4.372873 4.767621 0.000000 6.668768 5.604447 2.158772 2.167419 1.120926 2.712420 2.802864 3.548228 3.348677 3.549455 3.496177 2.785894 4.458868 4.715241 4.102480 4.584534 4.961946 5.985665 5.515548 6.326959 2.421066 0.000000 7.992905 6.736799 2.085621 2.164454 1.107858 3.488945 3.416080 4.115157 4.246654 2.886595 4.417861 2.535236 5.580629 4.226136 2.932353 5.723023 6.185920 5.245110 4.269692 5.269569 2.326758 1.786863 0.000000 7.072276 7.551761 2.087139 4.188604 3.417190 4.255877 1.106814 2.167421 3.477160 4.606798 5.568898 2.554448 4.386818 5.694858 4.540879 6.191180 5.665018 6.551064 5.577449 6.507933 5.198054 3.763265 4.167313 0.000000 5.958961 6.212146 2.165813 3.575073 2.805121 3.321134 1.121235 2.192262 2.715273 4.548648 4.401738 2.810927 3.498704 5.598250 4.940417 4.939094 4.535196 6.741710 6.207141 7.012116 4.412485 2.634981 3.768305 1.791179 0.000000 6.057876 6.271357 2.637626 2.949272 3.247506 2.882537 2.158472 1.106598 2.174744 2.759247 4.220557 3.976248 3.284454 3.431354 3.039558 4.902532 4.495887 4.192004 3.877669 4.391061 4.048472 3.965530 4.055811 2.581010 3.080213 0.000000 5.224552 6.223575 3.429216 4.098453 4.179471 3.462949 2.164251 1.105616 2.150614 4.359725 4.605120 4.546633 2.591912 4.922160 4.785228 4.844720 3.994088 5.766927 5.651721 6.101071 5.155800 4.510000 5.171963 2.343366 2.616220 1.780896 0.000000 4.942960 2.594515 5.076615 2.747774 3.875106 2.186698 5.237152 4.750356 3.455325 3.716084 1.095286 6.248794 3.904548 3.703625 5.069204 2.150553 3.402410 5.026983 6.103592 6.095473 2.264582 3.696614 4.415558 6.332737 5.155333 5.001269 5.591273 0.000000 8.455003 8.040089 2.181566 4.302238 2.783253 4.923381 2.807379 4.301952 4.939100 5.178249 5.978461 1.119488 6.015590 6.548664 5.043805 6.904526 6.895705 7.570553 6.313577 7.476882 4.825953 2.668686 2.948987 2.989323 2.713392 4.682363 4.951832 6.332702 0.000000 8.968204 8.872406 2.122865 4.695083 3.394050 5.387696 2.657567 4.034534 5.136559 5.077246 6.672462 1.104678 6.282217 6.426799 4.567231 7.599802 7.402929 7.196416 5.597509 6.846913 5.460454 3.799366 3.547030 2.279220 3.139865 4.118787 4.531802 7.147895 1.798268 0.000000 9.297923 8.590206 2.125016 4.063209 2.657078 5.146283 3.401596 4.638007 5.379455 4.489706 6.294188 1.105405 6.678039 5.909435 3.947397 7.443879 7.582713 6.706765 5.061544 6.355748 4.532267 3.131228 2.268184 3.558822 3.827978 4.593220 5.444417 6.502292 1.796737 1.788741 0.000000 2.946185 4.639046 5.050888 4.756795 5.240092 3.444254 3.851002 2.744754 2.180111 5.314236 3.904013 6.250372 1.094589 5.468327 6.221519 3.442764 2.164989 6.468118 7.118318 7.236268 5.552009 5.217616 6.331475 4.367028 3.717183 3.527659 2.330352 4.998888 6.386132 6.478015 7.141845 0.000000 5.908881 4.564840 5.003864 2.733701 4.268329 2.696073 5.231343 4.258106 3.495419 2.180334 2.879537 6.395627 4.240316 1.096497 3.432301 3.767323 4.342343 2.171243 3.909377 3.438060 2.861159 4.839349 4.699735 6.105541 5.734941 3.846421 5.051023 2.980373 6.961107 7.039549 6.552040 5.108320 0.000000 8.544217 7.708263 2.453708 2.819018 2.605855 4.101297 3.602782 3.840989 4.471396 2.173993 5.306681 3.175211 5.872529 3.428336 1.092982 6.542056 6.750740 3.914164 2.175909 3.441967 3.436679 3.716785 2.381834 3.997041 4.510245 3.169794 4.775404 5.502403 4.163502 3.606615 2.914925 6.435707 4.337760 0.000000 7.873486 6.827857 6.503671 4.726736 6.063629 5.017793 6.842605 5.807200 5.508489 3.455337 5.366615 7.798639 6.237081 2.174704 3.918116 6.124295 6.503800 1.096152 3.435149 2.180834 4.911198 6.886706 6.254126 7.470922 7.604685 5.006042 6.442185 5.413218 8.598203 8.250149 7.789199 6.872488 2.493735 5.010195 0.000000 10.023455 9.237561 4.832565 4.776557 5.033087 5.901573 5.712151 5.530482 6.191252 3.450014 6.981761 5.480660 7.463784 3.909225 2.175068 8.140980 8.324137 3.434347 1.096344 2.178017 5.259900 6.149762 4.754667 5.895431 6.744944 4.529959 6.255170 7.119340 6.546039 5.622757 5.117921 7.933680 5.005680 2.499390 4.344978 0.000000 9.753676 8.898959 6.453840 5.495055 6.366245 6.259871 7.048821 6.337551 6.606196 3.953058 7.020222 7.456057 7.618949 3.443733 3.449121 7.990403 8.235766 2.183544 2.182918 1.095952 5.834844 7.408241 6.288985 7.401330 8.026160 5.299502 6.966867 7.102874 8.448814 7.700122 7.244217 8.120943 4.343952 4.347896 2.517876 2.514625 0.000000 2.481239 0.994202 7.555114 5.773472 6.753410 4.433725 7.037806 6.208074 4.712304 6.629882 3.245817 8.765240 3.927333 6.290527 8.019429 1.970214 2.531172 7.427399 8.940919 8.690403 5.695898 6.359546 7.582228 7.997578 6.658225 6.771084 6.502193 3.566800 8.674470 9.477769 9.334494 4.635234 5.305683 8.491348 7.466531 9.995221 9.590564 0.000000 C17H18ClNO 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 0 269.64099999999985 AuxInfo=1/0/N:12,20,18,19,14,15,8,7,13,11,5,10,9,6,4,17,16,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,14.3,16.3,17.3/rA:38ClONCCC3CCC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s3;s7;s6s8;s4;s6;s3;s9;s10;s10;s2s11;s1s13s16;s14;s15;s18s19;s4;s5;s5;s7;s7;s8;s8;s11;s12;s12;s12;s13;s14;s15;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4613460 0.1980361 0.1629133 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= 12880 NPrTT= 64734 LenC2= 11548 LenP2D= 37325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.46D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 235 235 235 236 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1247.16240266035 -1246.69327789758 0.469124762765 -1247.14729653569 -0.454018638108 -1247.29610076806 -0.148804232367 -1247.46232508234 -0.166224314284 -1247.48017346379 -0.017848381453 -1247.48559279897 -0.005419335178 -1247.48585330881 -0.000260509843 -1247.48594013667 -0.000086827850 -1247.48594200123 -0.000001864568 -1247.48607751917 -0.000135517937 -1247.48607790231 -0.000000383139 -1247.48607772443 0.000000177880 -1247.48607817399 -0.000000449564 -1247.48607817703 -0.000000003041 -1247.48607817736 -0.000000000324 -1247.48607817748 -0.000000000120 -1247.48607817745 0.000000000023 -1247.48607818 18 1.242145621866e+03 -6.184052466103e+03 2.064554300350e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085147. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 4.48D+02 9.41D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 8.25D+01 1.50D+00. 114 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 4.08D-01 5.08D-02. 114 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 3.89D-04 1.58D-03. 73 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 6.75D-08 2.68D-05. 8 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 8.24D-12 2.82D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 2.29D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 540 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.547 9.687 183.538 -7.310 -3.674 152.163 457.518 35.283 314.623 -23.687 -20.141 301.358 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3779.900S 2017-04-14T08:33:22.000+02:00 -100.71888 -18.79910 -13.99285 -9.98100 -9.96847 -9.92605 -9.92298 -9.92113 -9.91982 -9.91929 -9.91771 -9.91530 -9.91143 -9.91143 -9.89960 -9.89922 -9.89917 -9.89877 -9.89589 -9.89354 -9.19768 -7.02307 -7.01017 -7.00936 -0.98062 -0.84379 -0.81209 -0.78035 -0.76729 -0.72296 -0.71402 -0.67647 -0.66598 -0.66199 -0.64540 -0.59836 -0.59591 -0.56477 -0.54398 -0.53658 -0.52423 -0.50832 -0.48143 -0.46083 -0.44833 -0.43879 -0.42002 -0.41586 -0.40938 -0.40047 -0.39538 -0.38987 -0.38111 -0.37925 -0.36995 -0.36608 -0.36323 -0.35394 -0.33955 -0.33280 -0.32675 -0.32089 -0.31343 -0.30869 -0.30788 -0.30206 -0.29867 -0.29370 -0.28767 -0.28360 -0.27581 -0.22763 -0.21900 -0.21271 -0.19822 -0.16542 -0.04913 -0.03638 -0.03364 -0.03054 -0.02666 0.04804 0.06666 0.08445 0.08893 0.09157 0.09741 0.10977 0.11080 0.12122 0.12374 0.12738 0.13127 0.13565 0.14075 0.14523 0.14698 0.15154 0.15562 0.16539 0.17241 0.17367 0.18112 0.18295 0.19100 0.19647 0.20374 0.21120 0.21572 0.22484 0.22916 0.24158 0.24643 0.25348 0.26153 0.27196 0.27511 0.28121 0.29159 0.30072 0.30201 0.31469 0.32143 0.32884 0.33178 0.33902 0.34297 0.34673 0.35079 0.35938 0.36102 0.36239 0.37012 0.37243 0.37416 0.38137 0.38685 0.39149 0.39895 0.40582 0.41507 0.42015 0.42601 0.42651 0.43766 0.44093 0.45538 0.45852 0.47531 0.47855 0.48643 0.49743 0.50416 0.51401 0.51979 0.52758 0.53147 0.54651 0.55965 0.57162 0.59337 0.60636 0.61828 0.62657 0.63704 0.64184 0.66167 0.66867 0.67065 0.67873 0.71004 0.72344 0.72515 0.73273 0.74527 0.75323 0.76853 0.79626 0.83251 0.85169 0.87195 0.87954 0.89144 0.90833 0.92112 0.93746 0.93931 0.95268 0.97138 0.98185 0.99654 1.00222 1.01433 1.03396 1.04305 1.06154 1.07135 1.08029 1.08436 1.09841 1.12062 1.13061 1.13914 1.15037 1.15985 1.16685 1.17942 1.21882 1.24986 1.26012 1.30106 1.33176 1.35115 1.38662 1.42264 1.42628 1.50082 1.52881 1.58143 1.73276 5.86303 5.90163 5.90760 8.81335 22.28943 22.37533 22.51359 22.55398 22.56926 22.57163 22.58988 22.59857 22.61290 22.65803 22.68274 22.69408 22.70110 22.71240 22.74104 22.78890 22.81044 31.53192 41.51633 217.71677 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 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 H H -0.066353 -0.415316 -0.074855 -0.356355 -0.468612 0.477347 -0.364065 -0.602226 0.389155 0.389436 -0.606915 -0.625169 -0.471236 -0.391877 -0.389478 0.411071 -0.345417 -0.234881 -0.245985 -0.248472 0.227336 0.209317 0.218034 0.206609 0.193585 0.250916 0.211983 0.270273 0.194564 0.225219 0.222269 0.259510 0.245843 0.275257 0.223311 0.221314 0.225795 0.359068 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 -0.066353 -0.056248 -0.074855 -0.129019 -0.041261 0.477347 0.036129 -0.139328 0.389155 0.389436 -0.336642 0.016883 -0.211726 -0.146034 -0.114221 0.411071 -0.345417 -0.011570 -0.024671 -0.022676 0.00000 4.47307356e-01 7.16025074e-01 -1.10327250e-01 2.62547359e+02 9.68714618e+00 1.83538279e+02 -7.31019733e+00 -3.67353758e+00 1.52163227e+02 -0.0026 -0.0015 -0.0013 1.8761 6.7791 10.4007 31.6325 41.3136 53.2067 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.5697 41.3067 53.1862 89.4670 93.9889 147.3494 172.7770 192.3951 211.5579 223.3361 237.6084 243.2761 260.1542 284.7805 294.4657 334.3985 356.9821 384.5862 395.5033 402.9689 444.2877 454.4052 459.3230 472.3352 494.3660 524.3512 580.2368 615.6122 636.4932 652.0254 681.9684 700.6509 704.6361 734.2191 754.9211 763.2657 774.3241 838.0057 852.6980 866.1002 889.2336 914.7079 925.8259 938.3811 975.7262 977.9194 991.1515 994.8388 1001.0762 1013.2975 1031.2391 1051.8290 1076.2421 1088.5474 1110.6509 1130.3559 1143.5413 1169.9279 1171.5360 1187.1892 1190.8882 1193.9710 1197.1471 1221.7135 1241.5254 1258.2563 1277.9260 1289.4807 1314.8876 1322.2372 1332.9007 1338.2369 1360.0036 1376.5747 1385.6004 1394.5291 1421.3359 1430.7258 1435.3789 1460.4734 1460.8482 1463.8949 1476.9362 1484.1815 1485.7094 1487.7170 1584.3841 1588.1463 1610.2452 1616.1742 2840.4376 2845.5340 2866.0961 2957.8613 2992.5767 3003.9984 3012.7879 3018.7764 3052.9633 3072.8063 3117.8463 3125.7594 3138.9600 3145.8249 3150.8195 3156.2269 3172.5068 3502.3288 4.0046 6.8391 5.1372 3.6156 4.8528 3.5129 6.5749 4.5758 2.0862 1.5825 4.2092 4.7228 5.9769 4.0036 3.6788 2.3653 1.9616 5.5582 4.4410 2.8183 1.4787 1.9038 3.5099 3.4842 4.6304 3.7980 3.4710 6.2863 3.8805 6.0738 4.1427 3.0402 2.4609 3.5173 2.1965 3.2565 3.6797 2.8567 1.2621 1.4481 1.5446 1.7196 2.6587 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