Gaussian 09 GINC-KIMIK2025 CBGUSER 000029208 EM64L-G09RevD.01 3-May-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 261.61899999999986 0 1 AuxInfo=1/0/N:10,15,16,11,12,17,18,13,14,5,19,8,6,9,7,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31ClOO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;;s3s4s6;s4;s2s6;s5;s6;s9;s8;s8;s11;s12s15;s13;s14;s1s17s18;s5;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13130.inp" -scrdir="/scratch/" chk=000029208.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 000029208 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 6 6 6 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 5 9 7 5 7 8 10 20 7 9 11 13 14 12 21 22 23 15 24 16 25 17 26 18 27 16 28 29 19 30 19 31 1.7209 1.4399 1.3643 1.2274 1.4715 1.4044 1.4458 1.5318 1.0954 1.479 1.3916 1.3993 1.3918 1.3918 1.3957 1.0929 1.0954 1.0954 1.396 1.0865 1.3942 1.0866 1.3949 1.0852 1.3949 1.0838 1.3941 1.0861 1.086 1.3949 1.0871 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 2 2 2 4 4 10 7 7 9 3 3 4 4 4 13 2 2 6 5 5 5 21 21 22 6 6 15 9 9 16 8 8 17 8 8 18 11 11 16 12 12 15 13 13 19 14 14 19 1 1 17 2 4 4 4 5 5 5 5 5 5 6 6 6 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 9 7 8 8 4 10 20 10 20 20 9 11 11 4 6 6 13 14 14 6 12 12 21 22 23 22 23 23 15 24 24 16 25 25 17 26 26 18 27 27 16 28 28 15 29 29 19 30 30 19 31 31 17 18 18 114.0973 118.3917 119.525 121.7815 112.1809 109.8766 103.6609 113.0014 108.763 108.8907 119.5601 120.5541 119.8175 126.8856 118.1383 114.9761 119.7734 119.7755 120.4511 122.5536 117.1535 120.2836 112.4041 110.1026 111.7003 108.5854 107.2466 106.5655 119.8742 121.3971 118.7266 119.9019 120.4917 119.6031 119.7674 122.513 117.6641 119.7725 123.1953 117.0301 120.124 119.9287 119.9448 119.982 120.0127 120.0052 120.0113 119.2184 120.7676 120.0041 119.2392 120.7565 120.0092 119.9972 119.9936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 7 7 7 8 8 8 5 5 8 8 5 5 7 7 2 2 2 4 4 4 20 20 20 9 9 11 11 7 7 11 11 7 7 9 9 4 4 14 14 4 4 13 13 2 2 6 6 6 6 24 24 9 9 25 25 8 8 26 26 8 8 27 27 11 11 28 28 13 13 30 30 14 14 31 31 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 5 5 5 9 9 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 4 10 20 6 12 2 10 20 2 10 20 3 6 3 6 13 14 13 14 21 22 23 21 22 23 21 22 23 3 4 3 4 2 12 2 12 15 24 15 24 17 26 17 26 18 27 18 27 16 25 16 25 16 28 16 28 15 29 15 29 19 30 19 30 19 31 19 31 12 29 12 29 1 18 1 18 1 17 1 17 47.649 -78.9429 164.8148 -25.1262 155.9812 -45.0992 79.7873 -159.17 141.0951 -94.0184 27.0243 -162.5748 17.4899 11.0839 -168.8513 -156.4173 23.6067 29.994 -149.982 -176.0955 -54.8981 63.2931 57.7763 178.9737 -62.835 -63.194 58.0034 176.1947 -172.8709 7.0704 4.1188 -175.9399 -3.2039 175.6551 179.784 -1.357 -176.6203 2.8467 0.3616 179.8286 -179.9845 2.7895 -0.0087 -177.2347 179.986 0.5294 0.0102 -179.4464 -179.6414 -0.3072 1.4395 -179.2263 0.55 179.9692 -178.9312 0.488 -0.5221 179.4853 -179.8622 0.1451 0.0029 -179.4143 177.3618 -2.0553 -0.0058 -179.8876 179.4836 -0.3981 -0.4692 179.5235 -179.8884 0.1043 -179.996 0.0014 -0.588 179.4094 179.9975 0.0001 -0.1226 179.88 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 186 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8897 LenP2D= 29309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.77D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00338 0.00995 0.01166 0.01331 0.01582 0.01827 0.01953 0.02007 0.02119 0.02123 0.02136 0.02149 0.02154 0.02156 0.02157 0.02159 0.02162 0.02164 0.02166 0.02171 0.02183 0.02206 0.02221 0.04238 0.04938 0.05549 0.05643 0.06899 0.08018 0.14594 0.15223 0.15996 0.15999 0.15999 0.16000 0.16002 0.16006 0.16009 0.16010 0.16057 0.16711 0.18025 0.19809 0.21790 0.22018 0.22602 0.22942 0.23498 0.24459 0.24603 0.24835 0.25001 0.25590 0.27173 0.29120 0.33120 0.34146 0.34205 0.34228 0.34497 0.34580 0.35139 0.35154 0.35212 0.35219 0.35266 0.35273 0.35308 0.35512 0.37881 0.38122 0.40171 0.41469 0.42111 0.42357 0.42794 0.45538 0.45996 0.46307 0.46417 0.46467 0.46493 0.46595 0.49506 0.50113 0.54527 0.89634 RFO step: Lambda=-3.19009517D-07. 1 2 3 0.00191938 0.00000185 0.00000000 0.00000119 0.00000043 0.00000043 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 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 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 3.44535 2.79767 2.65630 2.39487 2.81377 2.68184 2.71712 2.90701 2.07904 2.81967 2.68315 2.67880 2.68813 2.68602 2.66363 2.08601 2.08445 2.08435 2.66001 2.06886 2.66573 2.06702 2.66170 2.06045 2.66752 2.06721 2.68249 2.06815 2.07010 2.66152 2.06675 2.65540 2.06648 1.98222 2.05973 2.07258 2.14688 1.93421 1.91786 1.80035 1.97468 1.88330 1.94556 2.10964 2.09291 2.07439 2.14763 2.13278 2.00107 2.11062 2.09976 2.07240 2.09759 2.06602 2.11912 1.92587 1.91626 1.93983 1.90020 1.88289 1.89794 2.10113 2.05609 2.12562 2.07367 2.08308 2.12636 2.10350 2.09481 2.08476 2.11038 2.11567 2.05694 2.09064 2.09727 2.09518 2.10678 2.08300 2.09338 2.08587 2.09489 2.10241 2.07822 2.09973 2.10516 2.08485 2.08246 2.11587 0.89660 -1.29867 2.90819 -0.43866 2.73485 -0.85164 1.31148 -2.81084 2.38295 -1.73712 0.42375 -2.89264 0.31053 0.15171 -2.92830 -2.71036 0.40017 0.52915 -2.64350 -3.10112 -1.00660 1.09399 1.01002 3.10454 -1.07805 -1.11630 0.97822 3.07881 -2.89052 0.19008 0.12983 -3.07276 -0.12178 2.98690 3.13980 -0.03470 -3.01400 0.10013 0.00878 3.12291 3.10088 -0.05649 -0.01013 3.11568 -3.09289 0.07053 0.01832 -3.10145 -3.14118 -0.01300 0.03275 -3.12226 0.01809 -3.13828 -3.09492 0.03189 -0.00503 3.12985 -3.13286 0.00202 -0.00283 -3.13880 -3.12873 0.01848 -0.01332 3.14118 3.10716 -0.02152 -0.02015 3.12820 3.13620 0.00137 -3.13842 0.00809 -0.00248 -3.13916 -3.13675 -0.00007 -0.00811 3.12858 0.00004 0.00021 0.00005 0.00005 -0.00010 0.00001 0.00009 0.00003 -0.00004 0.00006 0.00005 -0.00002 0.00000 0.00002 0.00003 0.00006 0.00002 -0.00001 0.00005 0.00001 0.00004 0.00001 0.00003 0.00000 0.00002 0.00003 0.00003 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00003 0.00008 -0.00002 0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00004 -0.00004 0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 0.00006 0.00002 -0.00002 0.00007 0.00002 0.00000 0.00004 -0.00001 0.00004 0.00002 0.00003 0.00002 0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00005 0.00000 0.00004 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00020 0.00006 0.00010 0.00010 0.00012 0.00009 -0.00010 0.00007 -0.00003 -0.00005 0.00005 0.00004 0.00010 0.00007 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00008 -0.00008 0.00013 -0.00002 0.00016 -0.00002 -0.00002 -0.00017 0.00006 0.00007 -0.00006 -0.00004 -0.00008 0.00006 -0.00001 0.00007 0.00003 -0.00010 -0.00006 0.00004 0.00001 -0.00004 -0.00003 -0.00015 0.00003 0.00005 0.00014 0.00004 -0.00019 0.00015 -0.00002 -0.00008 0.00009 0.00005 -0.00010 0.00005 0.00005 -0.00005 0.00000 -0.00004 0.00005 -0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00005 -0.00013 -0.00026 0.00025 0.00029 -0.00018 0.00000 -0.00005 0.00007 0.00026 0.00020 -0.00014 0.00021 -0.00041 -0.00006 -0.00009 -0.00015 0.00018 0.00013 -0.00027 -0.00028 -0.00022 -0.00036 -0.00037 -0.00030 -0.00017 -0.00018 -0.00012 0.00033 -0.00002 0.00008 -0.00027 -0.00023 -0.00027 0.00002 -0.00002 0.00018 0.00021 -0.00006 -0.00003 -0.00013 -0.00031 -0.00008 -0.00025 0.00008 0.00017 0.00002 0.00012 0.00002 -0.00004 0.00006 0.00001 0.00009 0.00002 0.00007 -0.00001 -0.00003 -0.00004 0.00003 0.00003 0.00003 0.00010 0.00021 0.00028 0.00008 -0.00005 -0.00002 -0.00015 -0.00005 -0.00004 0.00002 0.00003 0.00003 0.00007 -0.00004 0.00000 -0.00008 -0.00012 0.00004 0.00000 -0.00008 0.00047 -0.00001 -0.00008 -0.00047 -0.00013 0.00036 -0.00005 -0.00006 0.00018 0.00002 -0.00009 -0.00014 -0.00005 0.00008 0.00014 0.00009 0.00003 0.00005 0.00001 0.00006 0.00003 0.00010 0.00000 0.00007 0.00004 0.00012 0.00006 0.00001 0.00002 0.00004 0.00004 0.00003 -0.00007 0.00027 0.00015 -0.00035 0.00009 0.00049 -0.00039 0.00032 -0.00011 -0.00050 -0.00004 0.00001 0.00007 -0.00002 -0.00008 0.00006 -0.00001 -0.00017 0.00021 0.00002 0.00000 -0.00003 0.00008 0.00001 0.00022 -0.00012 -0.00008 -0.00012 -0.00002 0.00025 -0.00022 0.00001 0.00004 -0.00005 -0.00012 0.00023 -0.00010 -0.00007 -0.00002 0.00008 0.00003 -0.00006 0.00004 -0.00005 0.00010 -0.00005 -0.00002 0.00000 0.00002 -0.00009 0.00007 0.00003 -0.00005 -0.00005 0.00010 -0.00009 -0.00093 -0.00038 -0.00056 -0.00038 0.00060 0.00156 0.00107 -0.00011 0.00085 0.00036 -0.00118 -0.00043 -0.00040 0.00035 0.00220 0.00323 0.00142 0.00244 0.00174 0.00165 0.00165 0.00101 0.00092 0.00091 0.00128 0.00119 0.00119 0.00057 -0.00017 0.00096 0.00022 0.00081 0.00062 0.00042 0.00024 -0.00051 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0.00003 -0.00001 0.00006 -0.00005 -0.00003 0.00003 0.00001 -0.00009 0.00007 0.00002 -0.00005 -0.00005 0.00011 -0.00014 -0.00106 -0.00064 -0.00031 -0.00009 0.00042 0.00157 0.00102 -0.00004 0.00111 0.00056 -0.00131 -0.00021 -0.00082 0.00028 0.00211 0.00308 0.00160 0.00257 0.00147 0.00137 0.00143 0.00064 0.00055 0.00061 0.00111 0.00101 0.00107 0.00090 -0.00019 0.00104 -0.00005 0.00058 0.00035 0.00045 0.00022 -0.00033 -0.00013 -0.00019 0.00001 0.00053 0.00060 -0.00042 -0.00035 -0.00063 -0.00027 0.00031 0.00068 -0.00034 -0.00033 -0.00011 -0.00010 0.00007 0.00008 -0.00014 -0.00012 -0.00001 -0.00009 -0.00002 -0.00010 0.00027 0.00001 0.00019 -0.00006 -0.00005 0.00002 -0.00040 -0.00033 0.00003 0.00011 0.00002 0.00010 -0.00031 0.00001 -0.00006 0.00026 0.00020 -0.00011 0.00013 -0.00019 3.44548 2.79819 2.65638 2.39490 2.81341 2.68179 2.71738 2.90703 2.07895 2.81980 2.68323 2.67875 2.68809 2.68605 2.66369 2.08618 2.08453 2.08436 2.66008 2.06889 2.66580 2.06705 2.66177 2.06046 2.66757 2.06728 2.68259 2.06821 2.07013 2.66154 2.06680 2.65543 2.06652 1.98219 2.05992 2.07265 2.14667 1.93429 1.91851 1.79994 1.97498 1.88303 1.94512 2.10968 2.09285 2.07442 2.14754 2.13277 2.00111 2.11069 2.09962 2.07250 2.09756 2.06606 2.11911 1.92591 1.91623 1.93990 1.90012 1.88286 1.89796 2.10114 2.05615 2.12555 2.07366 2.08304 2.12640 2.10343 2.09494 2.08471 2.11036 2.11561 2.05701 2.09062 2.09725 2.09522 2.10677 2.08307 2.09333 2.08584 2.09492 2.10241 2.07813 2.09981 2.10517 2.08480 2.08240 2.11597 0.89647 -1.29973 2.90756 -0.43897 2.73476 -0.85121 1.31304 -2.80982 2.38292 -1.73601 0.42431 -2.89396 0.31031 0.15089 -2.92802 -2.70825 0.40325 0.53075 -2.64094 -3.09965 -1.00523 1.09542 1.01067 3.10510 -1.07744 -1.11520 0.97923 3.07988 -2.88961 0.18989 0.13087 -3.07282 -0.12120 2.98725 3.14024 -0.03449 -3.01433 0.10000 0.00859 3.12292 3.10141 -0.05589 -0.01055 3.11534 -3.09352 0.07026 0.01864 -3.10077 -3.14152 -0.01333 0.03263 -3.12236 0.01816 -3.13819 -3.09506 0.03177 -0.00504 3.12976 -3.13288 0.00192 -0.00257 -3.13879 -3.12854 0.01842 -0.01337 3.14120 3.10676 -0.02185 -0.02012 3.12831 3.13622 0.00146 -3.13873 0.00810 -0.00253 -3.13890 -3.13655 -0.00018 -0.00798 3.12839 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000029 0.009432 0.001920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.533415e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 4 4 4 5 5 6 6 6 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 5 9 7 5 7 8 10 20 7 9 11 13 14 12 21 22 23 15 24 16 25 17 26 18 27 16 28 29 19 30 19 31 1.8232 1.4805 1.4057 1.2673 1.489 1.4192 1.4378 1.5383 1.1002 1.4921 1.4199 1.4176 1.4225 1.4214 1.4095 1.1039 1.103 1.103 1.4076 1.0948 1.4106 1.0938 1.4085 1.0903 1.4116 1.0939 1.4195 1.0944 1.0954 1.4084 1.0937 1.4052 1.0935 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 5 7 2 2 2 4 4 10 7 7 9 3 3 4 4 4 13 2 2 6 5 5 5 21 21 22 6 6 15 9 9 16 8 8 17 8 8 18 11 11 16 12 12 15 13 13 19 14 14 19 1 1 17 2 4 4 4 5 5 5 5 5 5 6 6 6 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 9 7 8 8 4 10 20 10 20 20 9 11 11 4 6 6 13 14 14 6 12 12 21 22 23 22 23 23 15 24 24 16 25 25 17 26 26 18 27 27 16 28 28 15 29 29 19 30 30 19 31 31 17 18 18 113.573 118.0138 118.7499 123.0074 110.8222 109.8854 103.1526 113.1409 107.9054 111.4721 120.8735 119.9147 118.8539 123.0501 122.1994 114.6526 120.9297 120.3075 118.7395 120.1832 118.3743 121.4164 110.3441 109.7933 111.144 108.8737 107.8815 108.7439 120.3858 117.8054 121.7893 118.8124 119.3517 121.8312 120.5219 120.0239 119.4481 120.9156 121.2192 117.8539 119.7847 120.1647 120.0452 120.7096 119.3474 119.9419 119.5117 120.0286 120.459 119.0733 120.3059 120.6166 119.4532 119.3161 121.2302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 7 7 7 8 8 8 5 5 8 8 5 5 7 7 2 2 2 4 4 4 20 20 20 9 9 11 11 7 7 11 11 7 7 9 9 4 4 14 14 4 4 13 13 2 2 6 6 6 6 24 24 9 9 25 25 8 8 26 26 8 8 27 27 11 11 28 28 13 13 30 30 14 14 31 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 5 5 5 9 9 5 5 5 5 5 5 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 4 10 20 6 12 2 10 20 2 10 20 3 6 3 6 13 14 13 14 21 22 23 21 22 23 21 22 23 3 4 3 4 2 12 2 12 15 24 15 24 17 26 17 26 18 27 18 27 16 25 16 25 16 28 16 28 15 29 15 29 19 30 19 30 19 31 19 31 12 29 12 29 1 18 1 18 1 17 1 51.3716 -74.4083 166.6273 -25.1334 156.6954 -48.7952 75.1421 -161.0491 136.5331 -99.5297 24.2792 -165.7363 17.792 8.6925 -167.7793 -155.2922 22.9281 30.318 -151.4616 -177.6812 -57.6739 62.6809 57.8701 177.8773 -61.7679 -63.9594 56.0479 176.4027 -165.6144 10.8907 7.4386 -176.0562 -6.9775 171.137 179.8971 -1.9884 -172.6897 5.7369 0.5032 178.9298 177.6676 -3.2368 -0.5802 178.5155 -177.2093 4.0411 1.0497 -177.6999 -179.9762 -0.7446 1.8762 -178.8922 1.0367 -179.81 -177.3259 1.8274 -0.288 179.3271 -179.4996 0.1155 -0.1624 -179.84 -179.2633 1.0591 -0.7634 179.9762 178.0271 -1.2332 -1.1546 179.2326 179.6911 0.0783 -179.8182 0.4634 -0.142 -179.8603 -179.7225 -0.0037 -0.4645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.61899999999986 AuxInfo=1/0/N:10,15,16,11,12,17,18,13,14,5,19,8,6,9,7,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31ClOO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;;s3s4s6;s4;s2s6;s5;s6;s9;s8;s8;s11;s12s15;s13;s14;s1s17s18;s5;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.988033 0.000000 6.680167 4.081515 0.000000 5.950228 2.416316 2.355424 0.000000 6.797125 1.439946 3.624157 1.471485 0.000000 8.206144 2.416861 2.325096 2.431766 2.758150 0.000000 6.795485 2.859447 1.227422 1.404355 2.470365 1.478955 0.000000 4.504434 3.662126 2.920781 1.445794 2.520404 3.785073 2.490239 0.000000 8.658931 1.364294 3.573297 2.763430 2.353489 1.391645 2.480873 4.181653 0.000000 7.405408 2.433073 4.232351 2.504664 1.531830 3.383127 3.223733 3.400306 3.045876 0.000000 9.249186 3.680995 2.773088 3.725544 4.136816 1.399323 2.499903 4.978096 2.414826 4.562648 0.000000 10.032712 2.355240 4.735336 4.158557 3.599408 2.417325 3.765705 5.570991 1.395667 4.068040 2.791411 0.000000 4.000133 4.680628 2.872415 2.454759 3.758397 4.337336 2.942976 1.391790 4.982897 4.718781 5.312242 6.336374 0.000000 4.000007 4.245952 4.187419 2.454804 2.907900 4.874147 3.695531 1.391812 5.043184 3.433062 6.134964 6.398034 2.416131 0.000000 10.548377 4.149849 4.164682 4.850233 4.949120 2.419267 3.777273 6.191321 2.786648 5.290466 1.395979 2.414496 6.601648 7.287847 0.000000 10.899951 3.637422 4.970543 5.023556 4.735960 2.792655 4.270104 6.438929 2.414908 5.087640 2.417756 1.394209 7.038050 7.400664 1.394064 0.000000 2.703364 5.924939 4.125345 3.732649 4.904627 5.728849 4.316397 2.410495 6.342134 5.767017 6.680410 7.700576 1.394881 2.789717 7.984882 8.430731 0.000000 2.703213 5.587990 5.128544 3.732749 4.287978 6.145304 4.860790 2.410600 6.389654 4.772743 7.351574 7.751431 2.789849 1.394908 8.560913 8.735742 2.415911 0.000000 1.720886 6.305936 5.103394 4.229342 5.117341 6.503600 5.110298 2.783548 6.944282 5.789306 7.585620 8.322723 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203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|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 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0.90835 0.92341 0.81975 0.04359 0.18209 0.23391 1.17432 0.81403 0.75545 0.52179 0.93721 0.92626 0.78147 0.06225 0.13537 0.21520 1.17428 0.81405 0.75032 0.52301 0.92711 0.92713 0.80457 0.02042 0.17726 0.24606 1.17435 0.81413 0.75245 0.52111 0.93129 0.90536 0.79949 0.05950 0.08908 0.19974 1.17440 0.81410 0.75956 0.50751 0.94706 0.89237 0.77840 0.13835 0.00204 0.19026 1.17435 0.81403 0.75273 0.52102 0.92288 0.92109 0.78930 -0.00986 0.11353 0.21303 1.17434 0.81403 0.75069 0.52105 0.93214 0.91211 0.79140 0.06059 0.06046 0.20580 1.17435 0.81398 0.75216 0.61750 0.79955 0.95207 0.85638 -0.06443 0.05272 0.23058 0.52077 0.22289 0.51278 0.24766 0.51054 0.24473 0.51083 0.24061 0.51346 0.20822 0.51532 0.22625 0.51281 0.20589 0.52166 0.23225 0.51950 0.24186 0.51953 0.24054 0.51528 0.22702 0.51602 0.22987 -2.1538 -2.9742 -0.1983 3.6776 -113.5705 -111.0223 -119.9273 -3.7102 0.3376 5.8223 1.2696 3.8177 -5.0873 -3.7102 0.3376 5.8223 -262.7358 -10.4506 -1.6966 -31.0894 2.8822 2.4364 -39.6293 -1.8703 0.3469 15.6464 -7798.4795 -1102.0388 -351.7954 -133.2441 -115.3736 -61.3467 3.3812 -32.8702 -18.1248 -1387.3090 -1418.0530 -247.7959 -16.1836 7.7192 -8.5039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.61899999999986 AuxInfo=1/0/N:10,15,16,11,12,17,18,13,14,5,19,8,6,9,7,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31ClOO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;;s3s4s6;s4;s2s6;s5;s6;s9;s8;s8;s11;s12s15;s13;s14;s1s17s18;s5;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.061037 0.000000 6.815386 4.152828 0.000000 6.085006 2.444589 2.362594 0.000000 6.906479 1.480461 3.668414 1.488983 0.000000 8.380327 2.449235 2.418209 2.450907 2.772144 0.000000 6.979454 2.896971 1.267312 1.419166 2.493210 1.492107 0.000000 4.647937 3.655522 2.902214 1.437839 2.518722 3.803768 2.510889 0.000000 8.813551 1.405654 3.681566 2.823603 2.414972 1.419863 2.533116 4.222128 0.000000 7.630138 2.471334 4.266726 2.526627 1.538324 3.319375 3.206229 3.455049 3.055196 0.000000 9.457136 3.732957 2.882465 3.758347 4.168613 1.417562 2.519040 5.014621 2.442970 4.503986 0.000000 10.178801 2.417812 4.860846 4.231695 3.685964 2.467634 3.828741 5.619443 1.409535 4.119562 2.839252 0.000000 4.111840 4.697753 2.864747 2.488657 3.796238 4.405324 3.008970 1.422498 5.052084 4.804026 5.397434 6.401728 0.000000 4.107894 4.255345 4.213365 2.479999 2.916105 4.920644 3.750010 1.421383 5.111166 3.539990 6.203138 6.479214 2.447083 0.000000 10.745245 4.220506 4.277279 4.901665 5.009728 2.451425 3.810581 6.236372 2.814931 5.271555 1.407618 2.459706 6.679991 7.370349 0.000000 11.062989 3.703769 5.088227 5.084591 4.811973 2.829883 4.315145 6.482503 2.427601 5.111126 2.445714 1.410643 7.101727 7.482839 1.419512 0.000000 2.798741 5.932145 4.147087 3.776279 4.941464 5.811844 4.401823 2.458156 6.413929 5.879759 6.788657 7.764667 1.408510 2.821495 8.080768 8.500995 0.000000 2.794164 5.589931 5.179939 3.776263 4.305313 6.217066 4.944974 2.464672 6.463891 4.905716 7.451572 7.831325 2.830922 1.411592 8.665517 8.825632 2.451606 0.000000 1.823200 6.291729 5.136524 4.261927 5.130916 6.573359 5.189274 2.824738 7.003887 5.908253 7.685777 8.379076 2.433505 2.427927 8.959915 9.258553 1.408416 1.405178 0.000000 6.437854 2.035535 4.457597 2.105886 1.100181 3.777355 3.371321 2.573623 3.278844 2.194508 5.191291 4.442444 3.865415 2.553456 5.995748 5.681576 4.792834 3.814863 4.757778 0.000000 7.032610 3.431145 4.441245 2.779364 2.183047 4.063062 3.592258 3.293198 4.041935 1.103872 5.213597 5.182681 4.647619 3.068693 6.127051 6.113477 5.546667 4.316074 5.399196 2.567842 0.000000 8.341034 2.702642 5.310874 3.468000 2.175395 4.059300 4.186228 4.356648 3.448153 1.103045 5.201373 4.239140 5.741628 4.253658 5.745078 5.335452 6.765138 5.560724 6.676053 2.509122 1.795271 0.000000 8.298463 2.763017 3.962441 2.820913 2.192512 2.835898 2.985358 3.948985 2.806281 1.102990 3.781320 3.756739 5.156083 4.300598 4.511681 4.502169 6.339801 5.671529 6.542997 3.111161 1.784047 1.793099 0.000000 9.355012 4.603036 2.549960 4.087878 4.788879 2.157760 2.694390 5.156925 3.423817 5.076692 1.094795 3.933255 5.330088 6.404520 2.191714 3.450723 6.658767 7.553806 7.646593 5.808856 5.611071 5.898824 4.320112 0.000000 10.625735 2.629055 5.805375 4.845904 4.031451 3.449756 4.694440 6.173226 2.166724 4.453108 3.932869 1.093819 7.041964 6.879397 3.461054 2.194073 8.351014 8.215689 8.855654 4.586869 5.552523 4.314065 4.268910 5.026609 0.000000 4.962711 4.790666 2.303901 2.723192 4.146632 4.043496 2.727405 2.182768 4.864861 5.201378 4.828210 6.131073 1.090342 3.439071 6.104984 6.655301 2.163980 3.921143 3.419352 4.413217 5.202724 6.175931 5.364702 4.656336 6.868398 0.000000 4.946179 4.015380 4.735567 2.732201 2.613748 5.012170 4.062897 2.197459 4.998788 2.900651 6.340081 6.299446 3.450236 1.093922 7.405946 7.384629 3.914661 2.152252 3.406851 2.150579 2.337240 3.438329 3.811877 6.659175 6.594560 4.361544 0.000000 11.599608 5.314856 4.947229 5.880621 6.072437 3.443572 4.689156 7.170582 3.909313 6.263287 2.174240 3.448330 7.510707 8.343399 1.094416 2.183672 8.892434 9.611914 9.838474 7.073615 7.074963 6.742464 5.428408 2.534509 4.365628 6.850486 8.412071 0.000000 12.118946 4.583582 6.159804 6.151132 5.783714 3.925326 5.409722 7.548980 3.419913 6.024211 3.437662 2.169013 8.169074 8.520537 2.183413 1.095448 9.563032 9.868286 10.318386 6.599934 7.055182 6.118243 5.415181 4.360222 2.524556 7.706703 8.380328 2.514231 0.000000 2.931122 6.791523 4.613561 4.658600 5.906606 6.465238 5.073455 3.448452 7.160796 6.885561 7.304425 8.468534 2.172973 3.915165 8.595569 9.105468 1.093676 3.441148 2.177483 5.800560 6.582406 7.796919 7.273447 7.067058 9.097209 2.491934 5.008229 9.331568 10.153884 0.000000 2.927567 6.255442 6.189144 4.656208 4.944479 7.098883 5.890381 3.454966 7.238215 5.362141 8.367897 8.575132 3.924431 2.178597 9.548532 9.635004 3.442569 1.093534 2.176121 4.328038 4.666054 5.869311 6.214372 8.509470 8.875530 5.014608 2.474701 10.516377 10.656835 4.344277 0.000000 1.0405700 0.1549163 0.1420397 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= 210 210 210 210 210 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8864 LenP2D= 29097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.50D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 208 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1242.59620338210 -1242.51229743159 0.083905950512 -1242.79319777732 -0.280900345727 -1242.88482948832 -0.091631711005 -1242.94503525956 -0.060205771238 -1242.94875512389 -0.003719864335 -1242.94944324251 -0.000688118620 -1242.94952704025 -0.000083797733 -1242.94953181136 -0.000004771117 -1242.94953740582 -0.000005594461 -1242.94953706572 0.000000340106 -1242.94953765254 -0.000000586821 -1242.94953783199 -0.000000179447 -1242.94953789704 -0.000000065049 -1242.94953789893 -0.000000001894 -1242.94953789908 -0.000000000145 -1242.94953789906 0.000000000019 -1242.94953789905 0.000000000006 -1242.94953790 18 1.239037466443e+03 -5.835667086195e+03 1.894557160909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.47386962e-01 -1.17015819e+00 -7.80231921e-02 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 17 8 8 7 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 0.046042237 0.005044638 0.002360137 0.008256971 -0.015081547 0.013950618 0.032231640 0.049415286 -0.014831131 0.012822150 0.006337362 0.005369955 0.015943173 -0.011979925 -0.008094315 0.012557077 -0.002039974 -0.004387428 -0.027386369 -0.030816755 0.005546424 -0.035637301 -0.005059479 -0.004701081 -0.027099253 0.001068968 0.003426044 -0.007251630 -0.000600529 -0.003895422 -0.007735326 0.007901463 -0.003275480 -0.009908605 -0.009774162 0.006701165 0.005437990 0.015473375 0.009360431 0.008583233 -0.010721305 -0.003135478 -0.003637521 0.013317918 -0.005490711 -0.006903259 -0.005372336 0.004483506 0.000418854 0.008611322 0.002793078 0.005980392 -0.008567693 -0.001280612 -0.027343181 -0.004241084 -0.002860426 0.004489615 0.000033962 0.003279159 0.006512296 0.000511255 -0.001660020 -0.000438290 -0.005820681 0.002329979 -0.003321261 0.005356140 -0.002406356 0.007599167 0.002315317 -0.001744644 0.001737660 -0.005670508 0.002194573 -0.005148546 0.001367403 -0.002231646 -0.004701020 -0.004163585 -0.002187621 -0.003780373 0.004324160 -0.001776662 -0.005843004 -0.001969464 0.001459004 0.003152666 0.003716127 0.001526514 0.004369816 -0.002915670 -0.000821555 0.049415286 0.012168019 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1242.96701738034 -1242.96704541469 -0.000028034349 -1242.96704456452 0.000000850177 -1242.96704561290 -0.000001048385 -1242.96704566572 -0.000000052823 -1242.96704568001 -0.000000014288 -1242.96704568176 -0.000000001750 -1242.96704568186 -0.000000000099 -1242.96704568189 -0.000000000028 -1242.96704568 9 1.237848356555e+03 -5.792608909135e+03 1.873763583137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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30 H 1S 2S 31 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|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 0.74383 1.22402 0.97457 1.01040 1.08779 0.92793 1.78216 1.80305 1.80234 0.22889 0.22732 0.22786 0.66151 0.92679 0.91250 0.57161 0.96781 0.97648 1.13237 0.85929 0.94788 0.91599 1.02589 1.19499 1.20147 0.20540 0.37349 0.38453 1.13252 0.85917 0.97295 0.86615 1.29698 1.05976 1.01940 0.41934 0.25493 0.36611 1.15918 0.83099 0.81473 0.75632 0.95650 0.95545 1.17132 0.13256 0.06801 0.43210 1.17453 0.81400 0.75390 0.58663 0.79668 0.82673 0.88243 0.09722 0.07750 0.10384 1.17426 0.81389 0.74542 0.45512 0.89986 0.89337 0.84794 -0.01506 -0.06820 0.16337 1.17450 0.81396 0.78746 0.22407 0.90317 0.83777 0.75541 0.10997 0.08114 0.16626 1.17437 0.81412 0.76342 0.30750 0.80566 0.94153 0.82634 -0.12803 -0.14954 0.15507 1.17444 0.81380 0.77321 0.33210 0.87376 0.83329 0.82987 -0.05721 0.04653 0.15044 1.17421 0.81431 0.72658 0.68440 0.93308 0.92613 0.86653 0.21086 0.20471 0.12576 1.17440 0.81400 0.75566 0.56986 0.91662 0.90579 0.78115 0.02521 0.18042 0.21095 1.17434 0.81410 0.74991 0.54300 0.89439 0.91277 0.82542 0.04920 0.16890 0.22971 1.17437 0.81406 0.75595 0.54045 0.92769 0.92216 0.76822 0.06364 0.14042 0.21296 1.17434 0.81408 0.74929 0.54381 0.91276 0.91405 0.80299 0.03176 0.17221 0.25130 1.17438 0.81417 0.75188 0.53653 0.92303 0.89038 0.80145 0.07047 0.09886 0.18762 1.17445 0.81413 0.75951 0.52685 0.93753 0.87303 0.78171 0.13510 0.01252 0.18177 1.17438 0.81407 0.75347 0.53475 0.91264 0.91804 0.78631 -0.00787 0.10470 0.22129 1.17437 0.81407 0.75168 0.53322 0.92247 0.90895 0.78816 0.06143 0.06332 0.20306 1.17449 0.81400 0.74938 0.65336 0.75211 0.93968 0.84469 -0.04418 0.00916 0.22445 0.51746 0.22547 0.50796 0.25760 0.50736 0.24964 0.50734 0.24411 0.50956 0.21525 0.51074 0.23195 0.50906 0.20350 0.51759 0.24442 0.51484 0.24924 0.51499 0.24951 0.51102 0.23197 0.51167 0.23342 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 Cl O O N 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 -0.056865 -0.241311 -0.247305 -0.277178 -0.113448 0.090048 0.146269 0.489558 0.229779 -0.666574 -0.334075 -0.361733 -0.319916 -0.366594 -0.248754 -0.196582 -0.211779 -0.220726 -0.117142 0.257076 0.234442 0.242998 0.248553 0.275185 0.257307 0.287439 0.237996 0.235924 0.235495 0.257008 0.254906 0.00000 -1.21579596e+00 -1.21072132e+00 -1.69799334e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0902 -3.0773 -0.4316 4.3825 -115.5936 -111.5058 -120.4494 -4.1497 -0.7446 5.8017 0.2560 4.3438 -4.5998 -4.1497 -0.7446 5.8017 -302.0703 -10.4203 -7.8648 -31.9448 2.9256 1.0851 -44.8535 -1.7530 -1.8687 17.3298 -8156.5101 -1106.8213 -396.6373 -153.8121 -210.0109 -56.4836 5.6799 -89.4141 -18.7488 -1423.1897 -1464.8053 -254.8964 -21.5067 -9.0814 -5.6035 0 -1242.9670457 7.178E-9 4.415E-5 0.190347,3.2294763,-3.4198234,-3.0851963,-0.553565,4.3133945 C01 [X(C15H12Cl1N1O2)] -1.215796 -1.2107213 -0.1697993 @ 0.000037455 0.000005232 -0.000001173 -0.000080974 -0.000022030 0.000200088 0.000041784 0.000055695 0.000033461 -0.000099857 -0.000144738 0.000019840 0.000073477 0.000127096 -0.000147618 -0.000035925 0.000029466 0.000008077 0.000005483 -0.000045682 -0.000112660 0.000076340 0.000042122 0.000064058 -0.000047209 -0.000016091 0.000015889 0.000036181 -0.000022582 -0.000008144 0.000054162 -0.000011423 0.000023374 -0.000015870 -0.000006710 0.000010368 -0.000032209 -0.000010552 -0.000010239 0.000007513 0.000004264 -0.000010860 -0.000035660 0.000012961 -0.000016282 -0.000005386 -0.000003271 0.000013972 0.000013326 0.000001334 0.000001573 0.000005315 -0.000006727 -0.000025132 -0.000034930 0.000002487 0.000006830 -0.000017193 0.000033367 -0.000018428 0.000043990 -0.000013972 -0.000036932 -0.000000296 -0.000022812 0.000007895 0.000014441 0.000006962 0.000006104 0.000005397 0.000005081 -0.000008028 0.000009034 -0.000011861 0.000000003 0.000009126 0.000008844 0.000000544 -0.000021230 -0.000015451 -0.000023262 -0.000011787 0.000013851 -0.000001268 -0.000019243 0.000001587 -0.000001536 0.000010967 0.000014365 0.000006171 0.000013774 -0.000010814 0.000003317 261.61899999999986 AuxInfo=1/0/N:10,15,16,11,12,17,18,13,14,5,19,8,6,9,7,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31ClOO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;;s3s4s6;s4;s2s6;s5;s6;s9;s8;s8;s11;s12s15;s13;s14;s1s17s18;s5;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000029208 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H12ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.61899999999986 0 1 AuxInfo=1/0/N:10,15,16,11,12,17,18,13,14,5,19,8,6,9,7,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31ClOO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;;s3s4s6;s4;s2s6;s5;s6;s9;s8;s8;s11;s12s15;s13;s14;s1s17s18;s5;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13678.inp" -scrdir="/scratch/" chk=000029208-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 000029208 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000212 0.000049 0.022938 0.007230 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.513943e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1438.0299123235 222 516 222 71 71 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 31 31 31 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 0 261.61899999999986 AuxInfo=1/0/N:10,15,16,11,12,17,18,13,14,5,19,8,6,9,7,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31ClOO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;;s3s4s6;s4;s2s6;s5;s6;s9;s8;s8;s11;s12s15;s13;s14;s1s17s18;s5;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.061037 0.000000 6.815386 4.152828 0.000000 6.085006 2.444589 2.362594 0.000000 6.906478 1.480461 3.668414 1.488983 0.000000 8.380326 2.449235 2.418208 2.450907 2.772144 0.000000 6.979454 2.896970 1.267313 1.419167 2.493210 1.492106 0.000000 4.647936 3.655522 2.902214 1.437839 2.518722 3.803768 2.510890 0.000000 8.813551 1.405654 3.681566 2.823603 2.414973 1.419863 2.533115 4.222128 0.000000 7.630137 2.471334 4.266726 2.526626 1.538324 3.319375 3.206229 3.455049 3.055197 0.000000 9.457136 3.732957 2.882465 3.758348 4.168614 1.417562 2.519040 5.014622 2.442970 4.503986 0.000000 10.178801 2.417812 4.860847 4.231696 3.685964 2.467635 3.828741 5.619444 1.409535 4.119562 2.839253 0.000000 4.111840 4.697753 2.864747 2.488658 3.796238 4.405323 3.008970 1.422499 5.052084 4.804025 5.397435 6.401729 0.000000 4.107894 4.255345 4.213365 2.479999 2.916104 4.920643 3.750010 1.421382 5.111166 3.539989 6.203138 6.479214 2.447083 0.000000 10.745245 4.220506 4.277279 4.901665 5.009728 2.451425 3.810580 6.236373 2.814931 5.271556 1.407618 2.459707 6.679992 7.370349 0.000000 11.062988 3.703769 5.088227 5.084590 4.811973 2.829883 4.315144 6.482503 2.427601 5.111126 2.445713 1.410642 7.101727 7.482839 1.419513 0.000000 2.798741 5.932145 4.147086 3.776278 4.941463 5.811844 4.401823 2.458155 6.413928 5.879759 6.788657 7.764667 1.408509 2.821495 8.080768 8.500994 0.000000 2.794164 5.589932 5.179940 3.776264 4.305313 6.217066 4.944974 2.464672 6.463891 4.905716 7.451572 7.831326 2.830922 1.411592 8.665517 8.825632 2.451606 0.000000 1.823200 6.291729 5.136524 4.261927 5.130916 6.573359 5.189274 2.824738 7.003887 5.908253 7.685778 8.379077 2.433504 2.427927 8.959916 9.258553 1.408416 1.405178 0.000000 6.437853 2.035536 4.457597 2.105886 1.100181 3.777355 3.371321 2.573622 3.278845 2.194508 5.191292 4.442445 3.865415 2.553455 5.995749 5.681576 4.792834 3.814863 4.757778 0.000000 7.032609 3.431146 4.441245 2.779363 2.183047 4.063061 3.592258 3.293197 4.041935 1.103871 5.213597 5.182681 4.647619 3.068693 6.127051 6.113477 5.546666 4.316074 5.399196 2.567842 0.000000 8.341033 2.702642 5.310875 3.467999 2.175395 4.059300 4.186228 4.356647 3.448153 1.103045 5.201373 4.239140 5.741628 4.253658 5.745078 5.335452 6.765138 5.560724 6.676053 2.509121 1.795272 0.000000 8.298463 2.763017 3.962441 2.820913 2.192513 2.835898 2.985358 3.948985 2.806281 1.102991 3.781320 3.756740 5.156083 4.300598 4.511681 4.502169 6.339801 5.671529 6.542997 3.111162 1.784048 1.793100 0.000000 9.355011 4.603035 2.549960 4.087878 4.788879 2.157760 2.694390 5.156925 3.423817 5.076692 1.094795 3.933256 5.330088 6.404519 2.191714 3.450723 6.658766 7.553806 7.646593 5.808856 5.611071 5.898823 4.320112 0.000000 10.625735 2.629055 5.805376 4.845905 4.031452 3.449757 4.694440 6.173226 2.166724 4.453109 3.932869 1.093819 7.041964 6.879396 3.461055 2.194073 8.351014 8.215689 8.855654 4.586870 5.552524 4.314065 4.268911 5.026609 0.000000 4.962711 4.790666 2.303901 2.723192 4.146632 4.043495 2.727405 2.182769 4.864861 5.201378 4.828210 6.131074 1.090342 3.439071 6.104984 6.655301 2.163980 3.921143 3.419353 4.413217 5.202723 6.175931 5.364702 4.656335 6.868398 0.000000 4.946178 4.015380 4.735567 2.732200 2.613747 5.012169 4.062897 2.197458 4.998788 2.900651 6.340081 6.299446 3.450235 1.093922 7.405946 7.384629 3.914661 2.152252 3.406851 2.150578 2.337239 3.438329 3.811877 6.659174 6.594560 4.361544 0.000000 11.599608 5.314856 4.947229 5.880621 6.072438 3.443572 4.689156 7.170582 3.909313 6.263288 2.174240 3.448330 7.510707 8.343399 1.094416 2.183672 8.892434 9.611915 9.838474 7.073615 7.074964 6.742464 5.428409 2.534510 4.365628 6.850486 8.412071 0.000000 12.118945 4.583582 6.159804 6.151132 5.783714 3.925326 5.409722 7.548980 3.419912 6.024212 3.437661 2.169013 8.169074 8.520536 2.183413 1.095448 9.563032 9.868287 10.318386 6.599935 7.055182 6.118242 5.415181 4.360222 2.524556 7.706702 8.380327 2.514230 0.000000 2.931121 6.791522 4.613561 4.658600 5.906606 6.465237 5.073456 3.448452 7.160796 6.885560 7.304425 8.468535 2.172973 3.915165 8.595569 9.105468 1.093676 3.441148 2.177483 5.800559 6.582406 7.796919 7.273447 7.067058 9.097209 2.491934 5.008229 9.331568 10.153884 0.000000 2.927566 6.255443 6.189144 4.656207 4.944479 7.098882 5.890381 3.454965 7.238215 5.362141 8.367897 8.575132 3.924430 2.178597 9.548533 9.635004 3.442569 1.093534 2.176121 4.328037 4.666053 5.869311 6.214372 8.509470 8.875530 5.014608 2.474702 10.516378 10.656835 4.344276 0.000000 C15H12ClNO2 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 0 261.61899999999986 AuxInfo=1/0/N:10,15,16,11,12,17,18,13,14,5,19,8,6,9,7,1,4,3,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:31ClOO1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s2s4;;s3s4s6;s4;s2s6;s5;s6;s9;s8;s8;s11;s12s15;s13;s14;s1s17s18;s5;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0405699 0.1549163 0.1420397 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= 10153 NPrTT= 51794 LenC2= 8864 LenP2D= 29097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.50D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1242.63330544552 -1242.48471990339 0.148585542128 -1242.81110857389 -0.326388670506 -1242.90659990627 -0.095491332371 -1242.96177224307 -0.055172336807 -1242.96600517983 -0.004232936757 -1242.96679556592 -0.000790386095 -1242.96688724177 -0.000091675845 -1242.96689467490 -0.000007433130 -1242.96704977282 -0.000155097918 -1242.96704868211 0.000001090711 -1242.96705023376 -0.000001551655 -1242.96705041647 -0.000000182713 -1242.96705054556 -0.000000129089 -1242.96705055037 -0.000000004805 -1242.96705055065 -0.000000000285 -1242.96705055070 -0.000000000049 -1242.96705055069 0.000000000012 -1242.96705055 18 1.237848324501e+03 -5.792608796132e+03 1.873763508757e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921908. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.12D-14 1.04D-09 XBig12= 6.53D+02 1.35D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 1.38D+02 2.22D+00. 93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 7.22D-01 1.36D-01. 93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 8.31D-04 3.97D-03. 75 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 2.19D-07 3.44D-05. 15 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 3.20D-11 6.63D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 5.19D-15 7.75D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 464 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.846 10.352 166.717 4.870 -5.790 96.031 523.239 22.723 374.463 12.235 -40.146 172.131 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2339.900S Wed May 3 09:58:31 2017 -100.70452 -18.81449 -18.74948 -14.06074 -10.02188 -10.01958 -9.98594 -9.97051 -9.97025 -9.93319 -9.92976 -9.92918 -9.92866 -9.92571 -9.92353 -9.92295 -9.92074 -9.91871 -9.91387 -9.18353 -7.00928 -6.99556 -6.99523 -1.00354 -0.96142 -0.88155 -0.81271 -0.79669 -0.76570 -0.72361 -0.71307 -0.69880 -0.68568 -0.67113 -0.61415 -0.60684 -0.57536 -0.55786 -0.55613 -0.51679 -0.51504 -0.48570 -0.45321 -0.44407 -0.44096 -0.43853 -0.42767 -0.41370 -0.40549 -0.39971 -0.39742 -0.38651 -0.37376 -0.37105 -0.36098 -0.35665 -0.35291 -0.34386 -0.34187 -0.33592 -0.33046 -0.30619 -0.30261 -0.29440 -0.27053 -0.25752 -0.24643 -0.24346 -0.21931 -0.21772 -0.20467 -0.09374 -0.05621 -0.04847 -0.04629 -0.01612 -0.00171 0.03767 0.06448 0.08261 0.08542 0.08677 0.09658 0.10592 0.11069 0.12063 0.12611 0.13131 0.13667 0.13901 0.14638 0.14998 0.15219 0.16092 0.17387 0.18139 0.18569 0.19309 0.20425 0.21424 0.23020 0.23538 0.23921 0.24669 0.26137 0.26344 0.27061 0.27529 0.28235 0.29081 0.29227 0.30781 0.31007 0.32364 0.32706 0.33269 0.33377 0.34285 0.34956 0.35499 0.35789 0.36027 0.36569 0.37217 0.37389 0.38209 0.38539 0.39197 0.40083 0.40560 0.40633 0.41308 0.41416 0.42745 0.43837 0.44488 0.44891 0.45560 0.47386 0.49205 0.49964 0.51135 0.52088 0.53404 0.54486 0.56830 0.58296 0.60065 0.60859 0.60934 0.61898 0.62324 0.63442 0.65388 0.67732 0.68332 0.69104 0.70100 0.72256 0.73883 0.75198 0.78419 0.80844 0.82934 0.84179 0.86271 0.88699 0.89091 0.90135 0.92250 0.94741 0.95610 0.96278 0.97616 0.98402 0.99137 1.01502 1.02909 1.03471 1.04418 1.05989 1.09282 1.10940 1.11097 1.12353 1.14519 1.14771 1.17841 1.19386 1.21217 1.25782 1.28226 1.30149 1.33565 1.45386 1.45646 1.52387 1.69117 1.78954 5.87360 5.90537 5.90854 8.80589 22.24878 22.31430 22.47766 22.49647 22.51676 22.55511 22.56211 22.56820 22.59742 22.61247 22.65316 22.66882 22.68324 22.76013 22.76222 31.53100 41.54497 41.56488 217.70770 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 Cl O O N 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 -0.056857 -0.241317 -0.247281 -0.277225 -0.113469 0.090081 0.146221 0.489644 0.229738 -0.666574 -0.334077 -0.361743 -0.319918 -0.366661 -0.248770 -0.196570 -0.211788 -0.220712 -0.117153 0.257094 0.234444 0.242992 0.248547 0.275203 0.257331 0.287463 0.238023 0.235932 0.235492 0.257012 0.254897 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 Cl O O N C C C C C C C C C C C C C C C -0.056857 -0.241317 -0.247281 -0.277225 0.143625 0.090081 0.146221 0.489644 0.229738 0.059409 -0.058873 -0.104412 -0.032456 -0.128637 -0.012838 0.038921 0.045223 0.034186 -0.117153 0.00000 -1.24154113e+00 1.19222634e+00 9.99281032e-02 3.15845540e+02 1.03516129e+01 1.66716821e+02 4.87039608e+00 -5.78983876e+00 9.60310107e+01 -8.8426 -3.0386 0.0012 0.0020 0.0027 2.7134 31.4656 53.1470 63.1926 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.4318 53.1139 63.1784 112.4102 125.0924 144.7152 164.3164 212.5207 224.7103 230.8840 262.5567 286.4560 331.5440 343.9690 398.3994 409.5272 423.7767 424.4528 454.9562 495.5210 518.8340 525.6041 528.6019 559.2012 617.1400 627.7516 675.3284 692.7259 703.3760 710.7352 758.0501 780.6046 794.7042 806.8817 818.8870 838.7557 868.9162 879.4314 932.7042 955.2143 967.4731 973.8496 993.5531 994.1889 1014.1680 1035.5426 1072.8557 1080.8810 1095.8150 1111.1856 1125.6653 1151.8617 1165.2656 1198.7165 1209.9049 1226.3872 1277.5275 1287.3288 1306.2603 1339.3865 1366.8502 1388.4397 1391.9844 1398.7057 1408.0480 1447.3504 1461.0957 1463.3576 1472.5020 1483.4746 1569.5654 1581.9586 1598.1036 1603.7642 1619.8180 3001.7455 3084.8603 3100.9386 3112.8548 3138.9160 3153.2322 3153.6305 3166.8821 3167.4865 3175.7853 3177.1155 3204.8393 7.6948 4.3611 6.6074 3.9741 6.6815 4.7621 5.5276 4.0496 1.3636 3.6112 5.5040 5.7303 4.8876 5.6280 5.3474 2.9745 7.5142 3.8498 6.5123 3.7151 4.1339 5.2452 3.7265 5.0339 6.9917 7.0113 4.3410 5.6899 3.9385 4.2037 2.6885 1.6949 4.0512 1.3605 1.7491 3.4514 3.4834 1.4955 1.3331 1.3762 1.3811 3.2182 1.8256 2.2835 2.9369 2.2078 2.0215 2.5624 2.0786 2.8516 1.5313 2.0927 1.1513 1.1437 2.7475 2.6039 2.0900 1.9873 1.3431 1.4070 3.8320 2.4498 1.3560 2.9963 3.1421 2.6471 1.4323 1.4284 1.1367 2.3267 8.3593 7.5785 7.4009 7.3996 7.2427 1.0358 1.0905 1.0991 1.0995 1.0863 1.0902 1.0878 1.0914 1.0952 1.0965 1.0999 1.0949 0.0045 0.0072 0.0155 0.0296 0.0616 0.0588 0.0879 0.1078 0.0406 0.1134 0.2236 0.2770 0.3165 0.3923 0.5001 0.2939 0.7951 0.4086 0.7942 0.5375 0.6556 0.8537 0.6135 0.9275 1.5689 1.6279 1.1665 1.6087 1.1480 1.2511 0.9102 0.6085 1.5074 0.5219 0.6911 1.4306 1.5496 0.6815 0.6833 0.7398 0.7616 1.7982 1.0618 1.3298 1.7797 1.3949 1.3709 1.7638 1.4706 2.0745 1.1432 1.6359 0.9211 0.9683 2.3697 2.3075 2.0098 1.9404 1.3503 1.4872 4.2181 2.7825 1.5480 3.4537 3.6703 3.2671 1.8016 1.8022 1.4522 3.0169 12.1333 11.1743 11.1365 11.2134 11.1965 5.4987 6.1145 6.2270 6.2769 6.3063 6.3863 6.3741 6.4491 6.4738 6.5157 6.5417 6.6261 0.5211 0.3080 0.7492 0.8839 4.4939 1.1018 0.9858 0.1893 0.2199 0.6557 0.1313 4.7959 3.2335 1.7454 6.4119 0.9628 15.6255 19.6590 10.2343 19.3808 2.8342 14.6413 2.0208 1.3047 3.0411 0.6460 17.3834 17.8057 1.6400 6.3122 40.3559 52.9098 23.9731 9.3525 51.4677 15.8319 22.6723 3.6269 0.4249 0.4595 3.2628 14.1551 6.3664 22.8025 27.0409 9.4178 41.7613 51.8515 25.4382 11.8842 9.8920 39.9723 19.9842 3.2523 43.3962 10.9451 76.5661 329.5767 32.9679 104.6281 10.7544 89.2059 38.0157 37.2770 21.4546 117.9806 11.1869 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