Gaussian 09 GINC-KIMIK2025 CBGUSER 000217294 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 341.0814999999998 0 1 AuxInfo=1/0/N:23,22,21,19,20,11,15,10,8,9,17,18,12,14,13,16,1,2,7,4,5,6,3/E:(4,5)(11,12)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:36ClClOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s8;s4s9;s5s7s8;s7;s11s12;s3s6s9;s1s14;s2s14;s17;s18;s19s20;s3;s22;s10;s11;s15;s7;s19;s20;s21;s22;s22;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22888.inp" -scrdir="/scratch/" chk=000217294.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000217294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 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 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 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 11 11 12 14 14 15 17 18 19 19 20 20 21 22 22 22 23 23 23 17 18 16 22 12 33 13 16 13 14 27 10 11 13 10 12 16 24 15 25 15 17 18 26 19 20 21 28 21 29 30 23 31 32 34 35 36 1.7207 1.7134 1.379 1.4634 1.3594 0.9948 1.2099 1.2063 1.4201 1.4262 1.0228 1.4002 1.4057 1.4928 1.4014 1.4123 1.4822 1.0977 1.3899 1.0938 1.4096 1.411 1.4103 1.0865 1.3945 1.3975 1.3988 1.0913 1.3972 1.0919 1.0902 1.5142 1.1046 1.1057 1.0964 1.0974 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 12 13 13 14 10 10 11 10 10 12 8 8 9 8 8 15 4 4 9 5 5 7 7 7 17 11 11 12 3 3 6 1 1 14 2 2 14 17 17 21 18 18 21 19 19 20 3 3 3 23 23 31 22 22 22 34 34 35 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 33 14 27 27 11 13 13 12 16 16 9 24 24 15 25 25 9 15 15 7 8 8 17 18 18 12 26 26 6 9 9 14 19 19 14 20 20 21 28 28 21 29 29 20 30 30 23 31 32 31 32 32 34 35 36 35 36 36 117.8831 112.7787 122.9362 119.7119 116.2512 120.4027 118.7086 120.8206 118.3506 119.782 121.8663 120.4104 120.2859 119.3037 120.2766 119.8244 119.8956 116.6868 121.789 121.5128 122.2022 125.1644 112.6312 120.7766 121.6173 117.5787 118.9877 120.5336 120.4765 122.1472 108.1903 129.6396 119.3021 119.0133 121.6846 119.745 119.0128 121.2358 119.3963 120.1083 120.4933 119.7467 119.8157 120.4372 120.3338 119.8005 119.8656 109.9184 108.5514 100.6202 112.7036 113.3451 110.9492 111.4255 111.6388 111.1734 107.7118 107.3902 107.2823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 16 16 16 33 33 14 14 27 27 13 13 27 27 11 11 13 13 10 10 13 13 10 10 11 11 12 12 16 16 10 10 16 16 10 10 12 12 8 8 25 25 4 4 9 9 7 7 18 18 7 7 17 17 1 1 14 14 2 2 14 14 17 17 28 28 18 18 29 29 3 3 3 31 31 31 32 32 32 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 16 16 22 22 22 12 12 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 6 9 23 31 32 9 15 5 8 5 8 17 18 17 18 9 24 9 24 15 25 15 25 5 7 5 7 8 24 8 24 4 15 4 15 3 6 3 6 12 26 12 26 11 26 11 26 1 19 1 19 2 20 2 20 21 28 21 28 21 29 21 29 20 30 20 30 19 30 19 30 34 35 36 34 35 36 34 35 36 -0.9342 177.4813 -77.6856 45.9996 162.5277 178.8034 -2.4119 3.6772 -176.8377 -163.871 15.6141 -129.8746 52.0759 38.073 -139.9765 -2.2968 177.6127 -179.3209 0.5887 0.6861 -178.6391 177.6467 -1.6785 53.3184 -126.1487 -123.6928 56.8401 2.9813 -176.9291 -176.6421 3.4475 176.6281 -2.1602 -3.7567 177.455 -43.4332 134.8247 136.957 -44.7852 0.1544 -179.313 179.4791 0.0117 -178.1223 1.3454 0.604 -179.9283 0.8896 -179.0073 179.0157 -0.8812 0.8272 179.8926 -177.2822 1.7832 179.6814 0.2055 -0.4215 -179.8973 177.6943 -2.072 -1.3778 178.856 0.8681 -179.1783 -179.6582 0.2954 0.0166 -179.937 179.7813 -0.1722 -171.8714 -51.3896 68.3727 66.9017 -172.6165 -52.8541 -60.1621 60.3198 -179.9179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75211 LenC2= 11880 LenP2D= 36392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.95D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00487 0.00579 0.00704 0.01036 0.01562 0.01675 0.01689 0.01703 0.01790 0.01907 0.01995 0.02015 0.02039 0.02059 0.02077 0.02086 0.02096 0.02114 0.02120 0.02124 0.02127 0.02135 0.02143 0.02172 0.02634 0.03274 0.05069 0.05306 0.05610 0.05634 0.05811 0.05846 0.11716 0.13801 0.14928 0.15485 0.15787 0.15936 0.15979 0.15996 0.15999 0.16005 0.16011 0.16038 0.16202 0.19913 0.21592 0.22012 0.22409 0.22623 0.23137 0.23471 0.23829 0.24449 0.24797 0.24905 0.24960 0.24989 0.25059 0.25168 0.25371 0.26394 0.26862 0.29443 0.31100 0.32750 0.33075 0.33190 0.33263 0.33628 0.33846 0.33955 0.34014 0.34163 0.34382 0.34577 0.34668 0.34744 0.34902 0.35218 0.37212 0.40789 0.40933 0.41276 0.41512 0.42386 0.42821 0.43860 0.44160 0.44557 0.45050 0.45582 0.45704 0.46266 0.47132 0.48588 0.49752 0.51065 0.53123 0.92279 1.00905 RFO step: Lambda=-8.02178447D-09. 1 2 0.00059535 0.00000035 0.00000022 0.00000001 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 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 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 3.45533 3.42262 2.65655 2.82116 2.62795 1.87378 2.38399 2.36665 2.67580 2.67649 1.93468 2.67064 2.68312 2.83329 2.67423 2.70313 2.82765 2.06504 2.65323 2.07043 2.68329 2.68727 2.68781 2.07432 2.65297 2.66048 2.67016 2.06544 2.66756 2.06604 2.06743 2.89458 2.08669 2.08198 2.09003 2.08565 2.08409 2.02738 1.93154 2.16162 2.04128 2.02555 2.07350 2.05963 2.14961 2.06266 2.09415 2.12626 2.13180 2.07453 2.07686 2.09822 2.10577 2.07814 2.07962 2.10988 2.09340 2.13504 2.14873 1.99933 2.10791 2.14824 2.02627 2.10647 2.09233 2.08427 2.14061 1.92450 2.21805 2.06245 2.06946 2.15128 2.09471 2.05775 2.12953 2.07056 2.09665 2.11588 2.08881 2.08509 2.10900 2.09820 2.09212 2.09279 1.93372 1.89514 1.80620 1.94225 1.95609 1.92518 1.91374 1.93546 1.93408 1.88883 1.88795 1.90259 -0.03776 3.09780 -1.50122 0.63680 2.68236 -3.12023 -0.00414 0.06936 -3.08571 -2.70826 0.41986 -2.18372 1.00150 0.59687 -2.50109 -0.02782 3.11041 -3.13829 -0.00007 0.01429 -3.07734 3.12306 0.03143 0.37821 -2.74979 -2.73081 0.42438 0.02021 -3.11801 -3.10562 0.03934 3.11708 0.00074 -0.04058 3.12626 -0.24472 2.89051 2.91322 -0.23474 0.00602 -3.11939 3.09844 -0.02697 -3.12953 -0.00405 -0.01364 3.11184 0.00204 -3.13677 3.10292 -0.03588 0.07512 -3.12028 -3.02473 0.06305 3.13381 0.00724 -0.01058 -3.13716 3.04511 -0.07117 -0.04377 3.12314 0.03231 -3.12276 -3.12448 0.00364 -0.00605 -3.13416 3.10987 -0.01824 -3.05510 -0.97026 1.14520 1.11773 -3.08061 -0.96515 -1.04728 1.03756 -3.13016 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00005 0.00004 0.00003 -0.00003 -0.00004 0.00007 -0.00001 0.00004 -0.00003 0.00004 -0.00004 0.00000 0.00000 0.00009 -0.00009 0.00006 -0.00003 -0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00005 0.00007 0.00003 0.00000 -0.00003 -0.00006 0.00008 -0.00002 0.00004 0.00003 -0.00007 -0.00001 0.00004 -0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00009 0.00001 0.00004 0.00002 0.00004 -0.00001 0.00006 0.00000 -0.00005 0.00003 -0.00001 -0.00003 0.00018 0.00027 -0.00063 -0.00067 -0.00065 -0.00034 -0.00024 -0.00029 -0.00023 -0.00035 -0.00029 0.00059 0.00052 0.00065 0.00059 0.00007 0.00001 0.00003 -0.00003 0.00003 0.00004 0.00007 0.00007 -0.00026 -0.00032 -0.00029 -0.00035 -0.00014 -0.00008 -0.00025 -0.00019 0.00021 0.00011 0.00032 0.00023 0.00135 0.00145 0.00123 0.00134 -0.00005 -0.00007 -0.00006 -0.00008 -0.00012 -0.00010 -0.00002 0.00000 0.00004 0.00002 0.00010 0.00008 -0.00013 -0.00002 -0.00019 -0.00008 -0.00004 -0.00001 -0.00002 0.00001 0.00013 0.00012 0.00002 0.00001 -0.00005 -0.00002 -0.00007 -0.00004 0.00005 0.00002 0.00006 0.00003 -0.00005 0.00003 -0.00005 -0.00002 0.00006 -0.00001 -0.00004 0.00004 -0.00003 3.45523 3.42260 2.65655 2.82116 2.62792 1.87378 2.38400 2.36666 2.67576 2.67656 1.93467 2.67065 2.68311 2.83331 2.67423 2.70313 2.82770 2.06504 2.65321 2.07044 2.68331 2.68724 2.68778 2.07433 2.65300 2.66048 2.67015 2.06545 2.66756 2.06605 2.06742 2.89459 2.08669 2.08198 2.09002 2.08565 2.08410 2.02738 1.93152 2.16157 2.04132 2.02558 2.07347 2.05959 2.14968 2.06265 2.09420 2.12623 2.13184 2.07448 2.07686 2.09822 2.10585 2.07805 2.07968 2.10985 2.09338 2.13501 2.14874 1.99936 2.10789 2.14819 2.02634 2.10650 2.09234 2.08424 2.14055 1.92458 2.21804 2.06249 2.06948 2.15121 2.09470 2.05778 2.12951 2.07058 2.09662 2.11589 2.08879 2.08511 2.10900 2.09821 2.09213 2.09277 1.93362 1.89515 1.80625 1.94226 1.95613 1.92517 1.91380 1.93546 1.93403 1.88886 1.88794 1.90255 -0.03758 3.09808 -1.50185 0.63614 2.68171 -3.12057 -0.00438 0.06907 -3.08593 -2.70861 0.41957 -2.18314 1.00202 0.59752 -2.50050 -0.02775 3.11042 -3.13826 -0.00009 0.01432 -3.07730 3.12313 0.03150 0.37795 -2.75011 -2.73110 0.42403 0.02007 -3.11809 -3.10587 0.03915 3.11728 0.00085 -0.04026 3.12649 -0.24338 2.89196 2.91445 -0.23340 0.00597 -3.11946 3.09838 -0.02704 -3.12965 -0.00415 -0.01366 3.11184 0.00208 -3.13674 3.10302 -0.03580 0.07499 -3.12030 -3.02492 0.06297 3.13377 0.00722 -0.01060 -3.13715 3.04523 -0.07105 -0.04375 3.12315 0.03226 -3.12277 -3.12455 0.00360 -0.00600 -3.13415 3.10993 -0.01821 -3.05515 -0.97023 1.14515 1.11771 -3.08055 -0.96517 -1.04732 1.03760 -3.13020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.003595 0.000595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.091512e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 11 11 12 14 14 15 17 18 19 19 20 20 21 22 22 22 23 23 23 17 18 16 22 12 33 13 16 13 14 27 10 11 13 10 12 16 24 15 25 15 17 18 26 19 20 21 28 21 29 30 23 31 32 34 35 36 1.8285 1.8112 1.4058 1.4929 1.3906 0.9916 1.2616 1.2524 1.416 1.4163 1.0238 1.4132 1.4198 1.4993 1.4151 1.4304 1.4963 1.0928 1.404 1.0956 1.4199 1.422 1.4223 1.0977 1.4039 1.4079 1.413 1.093 1.4116 1.0933 1.094 1.5317 1.1042 1.1017 1.106 1.1037 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 12 13 13 14 10 10 11 10 10 12 8 8 9 8 8 15 4 4 9 5 5 7 7 7 17 11 11 12 3 3 6 1 1 14 2 2 14 17 17 21 18 18 21 19 19 20 3 3 3 23 23 31 22 22 22 34 34 35 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 33 14 27 27 11 13 13 12 16 16 9 24 24 15 25 25 9 15 15 7 8 8 17 18 18 12 26 26 6 9 9 14 19 19 14 20 20 21 28 28 21 29 29 20 30 30 23 31 32 31 32 32 34 35 36 35 36 36 116.1602 110.6689 123.8515 116.9566 116.0555 118.8026 118.008 123.1637 118.182 119.9861 121.8256 122.1431 118.8616 118.995 120.2192 120.6515 119.0684 119.1537 120.8872 119.943 122.3287 123.1134 114.5531 120.7741 123.0854 116.0968 120.6916 119.8818 119.4201 122.6479 110.2659 127.0851 118.1697 118.5711 123.2591 120.0179 117.9002 122.013 118.6344 120.1291 121.2307 119.68 119.467 120.8368 120.2178 119.8694 119.9083 110.7939 108.5833 103.4879 111.2827 112.076 110.3048 109.6491 110.8939 110.8148 108.2219 108.1713 109.0102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 16 16 16 33 33 14 14 27 27 13 13 27 27 11 11 13 13 10 10 13 13 10 10 11 11 12 12 16 16 10 10 16 16 10 10 12 12 8 8 25 25 4 4 9 9 7 7 18 18 7 7 17 17 1 1 14 14 2 2 14 14 17 17 28 28 18 18 29 29 3 3 3 31 31 31 32 32 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 16 16 22 22 22 12 12 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 6 9 23 31 32 9 15 5 8 5 8 17 18 17 18 9 24 9 24 15 25 15 25 5 7 5 7 8 24 8 24 4 15 4 15 3 6 3 6 12 26 12 26 11 26 11 26 1 19 1 19 2 20 2 20 21 28 21 28 21 29 21 29 20 30 20 30 19 30 19 30 34 35 36 34 35 36 34 35 -2.1635 177.4911 -86.0133 36.4861 153.688 -178.7763 -0.2372 3.9742 -176.7979 -155.1717 24.0562 -125.1181 57.3818 34.1981 -143.302 -1.5938 178.2132 -179.8109 -0.0039 0.8188 -176.3188 178.9384 1.8008 21.6697 -157.5513 -156.4639 24.315 1.158 -178.6488 -177.939 2.2542 178.5952 0.0421 -2.3253 179.1216 -14.0216 165.6138 166.9152 -13.4494 0.345 -178.7276 177.5276 -1.545 -179.3091 -0.2322 -0.7815 178.2954 0.1167 -179.7234 177.7844 -2.0557 4.3039 -178.779 -173.3044 3.6126 179.5541 0.4147 -0.6065 -179.7458 174.4717 -4.0777 -2.5079 178.9427 1.851 -178.9208 -179.0195 0.2087 -0.3464 -179.5743 178.1827 -1.0452 -175.0441 -55.5916 65.6154 64.0412 -176.5062 -55.2992 -60.0048 59.4478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 341.0814999999998 AuxInfo=1/0/N:23,22,21,19,20,11,15,10,8,9,17,18,12,14,13,16,1,2,7,4,5,6,3/E:(4,5)(11,12)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:36ClClOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s8;s4s9;s5s7s8;s7;s11s12;s3s6s9;s1s14;s2s14;s17;s18;s19s20;s3;s22;s10;s11;s15;s7;s19;s20;s21;s22;s22;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.407831 0.000000 7.854672 7.759337 0.000000 8.267346 8.005939 3.932144 0.000000 4.748335 2.810542 5.180627 6.370312 0.000000 8.102763 8.904198 2.264342 2.944359 6.526308 0.000000 2.995595 3.020438 6.214147 6.360432 2.304774 6.840260 0.000000 4.911390 4.200845 4.132795 4.139991 2.402672 4.774808 2.424203 0.000000 6.598370 6.542922 2.318347 2.359401 4.386423 2.435898 4.715746 2.431320 0.000000 5.545780 5.368223 2.772598 3.635099 3.037712 3.553268 3.532672 1.400223 1.401449 0.000000 5.528903 4.494214 4.923041 3.668436 3.496791 5.148464 3.009839 1.405693 2.821428 2.434912 0.000000 7.061637 6.709527 3.538093 1.359381 5.047614 3.115162 5.022617 2.781810 1.412251 2.416240 2.412020 0.000000 4.131763 3.048580 5.064831 5.631245 1.209919 6.011164 1.420125 1.492810 3.785507 2.489427 2.520858 4.273920 0.000000 2.707025 2.705947 7.393607 7.783116 2.846485 8.159524 1.426186 3.781204 6.082275 4.825707 4.362031 6.441326 2.500632 0.000000 6.593845 5.819764 4.696245 2.419486 4.702868 4.478505 4.330385 2.424422 2.462241 2.815103 1.389887 1.409638 3.795190 5.712806 0.000000 7.499064 7.816102 1.379002 2.806801 5.411383 1.206342 5.945700 3.783788 1.482208 2.494901 4.303045 2.530140 4.982104 7.250718 3.826941 0.000000 1.720687 3.997845 8.156640 8.656445 3.996326 8.769540 2.466607 4.812644 6.919798 5.694524 5.429988 7.348690 3.642917 1.410958 6.702672 7.971656 0.000000 4.001209 1.713384 8.100975 8.539484 3.055861 9.098159 2.476211 4.493881 6.885905 5.606377 4.982216 7.193056 3.119775 1.410252 6.371243 8.094124 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7.479911 0.000000 8.347644 8.194213 4.257427 0.000000 4.745371 3.136458 4.819946 6.469615 0.000000 9.064059 8.892442 2.333290 2.765335 6.460958 0.000000 3.035725 3.126624 6.283534 6.494857 2.346711 7.303008 0.000000 4.900757 4.361769 4.118095 4.233982 2.430237 4.918467 2.453009 0.000000 6.951596 6.550248 2.381691 2.432729 4.296824 2.463221 4.901718 2.475470 0.000000 5.911264 5.342714 2.709973 3.710426 2.890951 3.691519 3.708901 1.413242 1.415141 0.000000 5.157624 4.868385 4.997782 3.726760 3.691137 5.207692 2.913114 1.419843 2.850792 2.438591 0.000000 7.115870 6.887109 3.719271 1.390649 5.110484 3.024635 5.131124 2.843426 1.430435 2.441471 2.454117 0.000000 4.108605 3.260499 4.956340 5.731677 1.261553 6.182379 1.415970 1.499311 3.820777 2.497044 2.567668 4.341457 0.000000 2.796525 2.807282 7.393844 7.907056 2.882735 8.608881 1.416338 3.800501 6.236034 4.962626 4.303454 6.538549 2.499054 0.000000 6.305845 6.140276 4.837058 2.444890 4.855980 4.434413 4.302442 2.448254 2.467791 2.807564 1.404029 1.419938 3.843824 5.700406 0.000000 8.113864 7.704755 1.405784 2.897959 5.224262 1.252377 6.203988 3.835091 1.496329 2.521557 4.346718 2.557843 5.013516 7.470552 3.851381 0.000000 1.828480 4.098077 8.308501 8.787795 3.991063 9.458704 2.467642 4.826159 7.170347 5.934910 5.257647 7.449901 3.623445 1.422042 6.599559 8.368003 0.000000 4.100966 1.811172 7.944240 8.697490 3.182160 9.346246 2.495677 4.564198 6.967220 5.656130 5.117789 7.327611 3.190877 1.422327 6.511994 8.156071 2.413434 0.000000 2.787395 4.626301 9.509813 10.177214 5.002938 10.784527 3.771328 6.153437 8.508146 7.228725 6.615526 8.830616 4.854774 2.486537 7.973819 9.667859 1.403892 2.819877 0.000000 4.624951 2.765642 9.173911 10.097854 4.355538 10.675800 3.784205 5.941000 8.328015 6.988327 6.504531 8.724543 4.525097 2.475507 7.902844 9.472207 2.796518 1.407865 2.448857 0.000000 4.102983 4.086826 9.888192 10.766031 5.137278 11.331630 4.277421 6.617157 9.013669 7.676921 7.146947 9.393416 5.209999 2.861392 8.545550 10.156488 2.422538 2.437793 1.412989 1.411613 0.000000 9.502325 8.795993 1.492893 5.261112 6.091352 2.754798 7.696469 5.598804 3.767256 4.190715 6.475474 4.998756 6.360292 8.745373 6.224697 2.460794 9.608295 9.261772 10.761036 10.431529 11.125206 0.000000 9.461934 9.567363 2.489697 5.937896 6.620294 3.343261 8.109504 6.191029 4.478533 4.828288 7.099988 5.687043 6.870953 9.109113 6.885923 3.232365 9.778279 9.769349 10.904689 10.878172 11.401896 1.531747 0.000000 6.114880 5.390015 2.320920 4.593767 2.575105 3.952002 4.015708 2.163865 2.167023 1.092773 3.425457 3.432119 2.670086 5.075859 3.900138 2.714457 6.018452 5.663185 7.215788 6.902834 7.589984 3.692039 4.279601 0.000000 4.796767 4.535116 6.060546 4.602210 4.021951 6.286278 2.641943 2.191462 3.945553 3.438549 1.095626 3.438876 2.816188 3.898984 2.160199 5.441699 4.811554 4.693265 6.120259 6.032083 6.640114 7.545438 8.158634 4.339342 0.000000 6.793382 6.743401 5.824669 2.683537 5.814638 5.128447 4.970744 3.442525 3.459089 3.904987 2.170686 2.179995 4.734483 6.318066 1.097684 4.734582 7.157645 7.124867 8.511381 8.489768 9.105291 7.160789 7.820812 4.997398 2.483363 0.000000 2.665516 4.008676 6.529665 6.197365 3.203348 7.247839 1.023787 2.585573 4.887558 3.884785 2.641191 4.897972 2.089835 2.080380 3.940100 6.251611 2.684533 3.317576 4.062430 4.511454 4.804295 7.958118 8.290006 4.379088 2.231331 4.479718 0.000000 2.903132 5.718310 10.255522 10.879634 5.920281 11.470218 4.636636 6.970998 9.257904 8.014957 7.392290 9.560936 5.739828 3.467244 8.706597 10.392040 2.169319 3.912670 1.092985 3.446435 2.189207 11.471521 11.496417 7.999681 6.892359 9.209617 4.771428 0.000000 5.718065 2.868891 9.706096 10.753006 4.935513 11.296656 4.659321 6.641305 8.969438 7.634274 7.218826 9.391947 5.245464 3.456067 8.594750 10.075350 3.889663 2.166044 3.444230 1.093302 2.184068 10.927663 11.463400 7.501833 6.754468 9.176705 5.445059 4.359347 0.000000 4.962867 4.938182 10.884379 11.859004 6.129489 12.385786 5.371382 7.701242 10.085546 8.736430 8.238099 10.485189 6.279405 3.955365 9.636734 11.202679 3.417022 3.429319 2.175592 2.174771 1.094035 12.084165 12.334888 8.603985 7.713575 10.183964 5.882006 2.524584 2.517610 0.000000 10.280345 9.453211 2.121024 5.019021 6.900687 2.421453 8.385834 6.138047 4.019406 4.738821 6.832285 5.040170 7.063091 9.512692 6.369685 2.576453 10.422602 10.029491 11.620815 11.249878 11.988835 1.104227 2.189387 4.440498 7.917238 7.202556 8.588559 12.349968 11.733529 12.971811 0.000000 9.825666 8.641573 2.051781 6.080651 6.041511 3.741428 7.895592 5.940390 4.409539 4.586185 6.939921 5.705016 6.509928 8.832057 6.837816 3.283081 9.746674 9.196370 10.817405 10.298160 11.055177 1.101736 2.197403 3.911458 7.968878 7.811662 8.287609 11.567200 10.702265 11.969864 1.810378 0.000000 8.540465 8.470364 5.231297 0.991564 7.023801 3.719831 6.760806 4.679982 3.268020 4.412918 3.884102 1.972442 6.166650 8.169203 2.486632 3.883404 9.023143 8.972552 10.412504 10.370840 11.022410 6.250752 6.912810 5.380174 4.580446 2.292897 6.363841 11.098100 11.033062 12.114976 5.980766 7.060008 0.000000 10.483904 10.519095 3.442654 6.850495 7.589345 4.146442 9.169806 7.274220 5.528013 5.903378 8.190351 6.706823 7.916091 10.129765 7.944855 4.206874 10.786322 10.746741 11.873348 11.817341 12.341686 2.169974 1.105995 5.314639 9.252680 8.859628 9.376094 12.450912 12.367950 13.246132 2.552614 2.536893 7.820592 0.000000 8.770893 9.088763 2.722748 6.384184 6.045639 4.029667 7.590886 5.921409 4.613121 4.649702 6.969006 5.912147 6.392822 8.479829 6.962609 3.633411 9.065178 9.144838 10.126014 10.177858 10.628890 2.184075 1.103677 3.943626 7.975719 7.958122 7.819030 10.679718 10.779225 11.525573 3.106569 2.551125 7.347337 1.790174 0.000000 9.334412 9.893413 2.800509 5.428507 6.938714 2.886922 8.147107 6.166912 4.289404 4.845616 6.912281 5.322950 6.998351 9.231033 6.554523 3.052414 9.836776 10.019343 11.025738 11.175159 11.636456 2.182452 1.102851 4.507457 7.974621 7.412196 8.190673 11.570852 11.834384 12.600968 2.513311 3.110435 6.363439 1.788934 1.796482 0.000000 0.3716769 0.0934805 0.0917624 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= 254 254 254 254 254 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75211 LenC2= 11750 LenP2D= 35933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.02D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 254 254 254 254 254 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1891.39691699447 -1891.27730537437 0.119611620103 -1891.66452988036 -0.387224505990 -1891.73916204346 -0.074632163102 -1891.85824293584 -0.119080892378 -1891.86369345614 -0.005450520304 -1891.86484289543 -0.001149439282 -1891.86516815865 -0.000325263222 -1891.86521124920 -0.000043090552 -1891.86527379867 -0.000062549473 -1891.86527283926 0.000000959414 -1891.86527432547 -0.000001486210 -1891.86527444282 -0.000000117353 -1891.86527450264 -0.000000059815 -1891.86527450619 -0.000000003547 -1891.86527450637 -0.000000000183 -1891.86527450637 0.000000000002 -1891.86527450639 -0.000000000023 -1891.86527451 18 1.886038117113e+03 -8.653642890772e+03 2.777313579191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679666. IVT= 243838 IEndB= 243838 NGot= 939524096 MDV= 250017503 LenX= 250017503 LenY= 249943078 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.30040704e-01 8.52065859e-01 -6.88105245e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 8 8 8 8 7 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 0.024406422 -0.011614578 -0.039519667 0.010304601 0.032334783 0.033820235 -0.014226148 0.000977038 0.016190359 0.026564861 0.016845036 -0.007161546 -0.005341363 -0.041643097 0.059098474 0.048224489 0.003784150 -0.051912602 -0.009390056 0.000031921 0.001402471 -0.006505793 -0.003168855 0.002424135 -0.003886311 0.002972413 -0.000727649 0.001630456 -0.008121203 0.003724153 -0.012372509 0.002910740 -0.002522924 -0.009973914 -0.001773678 -0.001954087 0.005386161 0.031202811 -0.061554345 0.011582372 0.003770509 -0.001455950 0.004588693 -0.001235935 0.000253472 -0.036479421 0.002112514 0.036181632 -0.016077393 0.009059636 0.026464702 -0.010888459 -0.017595413 -0.019647672 -0.006333270 -0.004949278 -0.005809121 -0.005994948 -0.000036108 0.007564724 -0.009023237 -0.003109411 0.001269496 0.002476549 -0.000470681 0.009952397 0.001036660 -0.006518476 -0.008794140 -0.000271987 0.002919916 -0.000456809 -0.001129062 0.000313936 0.000230156 0.001319660 0.006881681 -0.001018265 0.004099837 -0.000404997 0.000864280 -0.000009075 -0.000995145 -0.001616304 -0.000064533 0.001042147 0.001210231 -0.002611958 -0.000751427 0.000252786 0.001525002 -0.002334709 0.000058465 0.005942231 -0.003875925 -0.002732320 -0.000008664 -0.005283204 0.001407447 0.004305096 -0.003780400 0.002274612 -0.004152844 -0.001120172 0.003467090 0.001347855 0.001623462 -0.001227917 0.061554345 0.015855327 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1891.89273303168 -1891.89275279075 -0.000019759066 -1891.89275285776 -0.000000067013 -1891.89275288016 -0.000000022400 -1891.89275293839 -0.000000058230 -1891.89275294463 -0.000000006235 -1891.89275294476 -0.000000000127 -1891.89275294475 0.000000000009 -1891.89275294483 -0.000000000078 -1891.89275294 9 1.884711433919e+03 -8.577541625925e+03 2.740081632014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679666. IVT= 243838 IEndB= 243838 NGot= 939524096 MDV= 250017503 LenX= 250017503 LenY= 249943078 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.725539 -100.711156 -18.814593 -18.796865 -18.753583 -18.745994 -14.050182 -10.027280 -10.016544 -10.000429 -9.988546 -9.986371 -9.984933 -9.950755 -9.940940 -9.940108 -9.937128 -9.935155 -9.934561 -9.934371 -9.933589 -9.927229 -9.889150 -9.204450 -9.190117 -7.030152 -7.016554 -7.016224 -7.016147 -7.002070 -7.001473 -1.001568 -0.995414 -0.961723 -0.922179 -0.881795 -0.822738 -0.804449 -0.803572 -0.763360 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0.337538 0.346724 0.349001 0.350716 0.357079 0.358839 0.367922 0.373312 0.378858 0.384890 0.387279 0.390288 0.395313 0.398440 0.405157 0.410541 0.422081 0.431630 0.435740 0.441041 0.443722 0.467769 0.473556 0.487858 0.493088 0.494321 0.506517 0.512052 0.515803 0.529650 0.538226 0.547893 0.568436 0.578914 0.586308 0.595612 0.614020 0.627191 0.647559 0.655095 0.668572 0.673138 0.680371 0.691062 0.697712 0.709170 0.726082 0.733157 0.738019 0.743910 0.755898 0.767820 0.788799 0.807763 0.817873 0.826232 0.837692 0.853427 0.863305 0.866879 0.881291 0.896348 0.900059 0.908749 0.914183 0.932461 0.946157 0.952300 0.966817 0.996068 1.013775 1.017128 1.035168 1.056630 1.076094 1.085287 1.092913 1.096308 1.108969 1.111850 1.128008 1.145551 1.164878 1.172944 1.196765 1.201448 1.227545 1.252323 1.294299 1.349049 1.406637 1.444025 1.486020 1.686427 1.709673 1.712358 1.753334 5.860230 5.885050 5.888266 5.899984 5.907314 5.932373 8.797728 8.870620 22.225601 22.299071 22.478123 22.493730 22.520947 22.521431 22.543120 22.577812 22.596870 22.618623 22.626996 22.634065 22.678576 22.698838 22.749043 22.769566 31.512476 41.498238 41.520853 41.561119 41.562678 217.699879 217.782611 137.016886 137.016811 29.116189 29.115841 29.116774 29.116982 22.044643 15.956242 15.956724 15.956212 15.955521 15.955752 15.955671 15.959705 15.953046 15.954459 15.954801 15.955854 15.954125 15.954916 15.953074 15.952924 15.956872 21.398259 21.398260 20.479383 20.497364 20.478734 20.497844 20.497728 20.498006 2.492558 2.564893 2.438167 2.813834 2.053756 1.984343 2.260355 1.882634 2.447731 1.670064 1.743309 1.814678 1.624121 2.123756 1.756217 1.627885 1.592178 1.700049 1.690992 1.726315 1.401882 1.583179 1.640611 1.596675 1.524559 1.426293 1.484185 1.580287 1.478981 1.673717 1.335662 1.767233 1.757074 1.312491 1.547996 1.356750 1.875016 1.556427 1.715768 1.698853 1.480218 1.713357 1.684406 1.580732 1.793870 1.655411 1.757168 1.548153 2.239391 1.811591 1.885289 2.378328 2.016182 1.515564 2.146122 1.765468 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2.701057 2.639176 2.709322 2.836355 2.827858 2.941613 2.785570 2.896385 2.952317 2.859681 2.755651 2.857540 3.003859 2.953971 2.958624 2.885894 2.939604 3.000139 3.039068 2.912483 2.899832 2.664891 2.787679 2.641557 2.802318 2.842730 2.744047 3.141126 3.181986 3.104913 2.866188 2.752713 3.096691 3.357284 2.900654 2.852612 3.044270 2.972628 4.037769 5.034352 5.196662 5.078062 5.351389 16.516583 16.524095 16.571502 16.518234 16.576181 16.510847 34.863803 34.899642 57.410161 57.408197 57.412304 57.405937 57.404006 57.406873 57.406983 57.399822 57.402334 57.381597 57.395306 57.396205 57.392165 57.397635 57.382894 57.384632 80.072233 105.846123 105.848910 105.842136 105.841933 561.933107 562.010877 1.884711433919D+03 PT5876.700S Wed Dec 6 19:24:08 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O O O N 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 0.007335 0.036132 -0.263546 -0.390166 -0.161431 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1.13240 0.85929 0.94902 0.90454 1.16339 1.06113 1.18880 0.37756 0.26052 0.39463 1.13234 0.85936 0.95511 0.89696 1.12201 1.06757 1.25831 0.35407 0.25875 0.46799 1.13253 0.85914 0.97580 0.86433 1.31027 1.02026 1.04204 0.43052 0.27789 0.30052 1.13254 0.85913 0.97773 0.85868 1.07807 1.21845 1.07542 0.23241 0.41334 0.37429 1.15913 0.83109 0.81810 0.76348 0.94539 1.12672 1.04844 0.12279 0.40554 0.27148 1.17430 0.81391 0.74752 0.46925 0.90574 0.89464 0.82512 -0.10005 -0.21872 0.17718 1.17428 0.81387 0.74625 0.48768 0.90913 0.87993 0.83747 -0.09600 -0.07538 0.19577 1.17440 0.81382 0.75422 0.62192 0.90890 0.94293 0.74858 0.06915 0.21738 0.18223 1.17440 0.81399 0.75387 0.55953 0.93841 0.90255 0.76478 0.15906 0.07293 0.21255 1.17448 0.81385 0.77633 0.35217 0.81288 0.90435 0.80045 0.03883 -0.01173 0.15734 1.17454 0.81393 0.78943 0.27138 0.87567 0.81181 0.79594 0.10644 0.12690 0.11036 1.17431 0.81404 0.75832 0.26402 0.83441 0.84347 0.91119 -0.06435 0.10862 -0.34874 1.17431 0.81412 0.74424 0.53610 0.90403 0.90995 0.82590 0.04552 0.18357 0.26137 1.17459 0.81382 0.79962 0.25573 0.89664 0.79647 0.75862 0.08379 0.10625 0.13354 1.17448 0.81386 0.74334 0.71866 0.91644 0.85816 0.76260 0.10388 0.23684 -0.02294 1.17447 0.81386 0.74412 0.70243 0.89171 0.83001 0.81755 0.09977 0.19506 -0.01576 1.17437 0.81411 0.75424 0.51575 0.88430 0.79972 0.93659 0.04248 0.20839 0.10526 1.17438 0.81409 0.75472 0.51780 0.87965 0.79341 0.94425 0.03308 0.18253 0.14328 1.17440 0.81418 0.75601 0.53096 0.92108 0.78996 0.89616 0.15759 0.21590 -0.03715 1.17445 0.81420 0.75105 0.60250 0.81093 0.83477 0.92717 0.11908 0.07886 0.14227 1.17423 0.81440 0.72807 0.67355 0.92821 0.89368 0.89542 0.21867 0.16782 0.17153 0.50466 0.17948 0.51499 0.23629 0.51241 0.26223 0.48930 0.19519 0.51037 0.22897 0.51041 0.22951 0.51347 0.24444 0.51011 0.25629 0.51583 0.25981 0.48338 0.15626 0.50723 0.27609 0.50856 0.26316 0.50846 0.24265 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O O O N 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 -0.048560 -0.015434 -0.291281 -0.372482 -0.213323 -0.220064 -0.492169 0.311106 0.127006 -0.433530 -0.352059 0.181059 0.123606 0.704720 -0.399101 0.180917 -0.305324 -0.253204 -0.235202 -0.237198 -0.219085 -0.255271 -0.665574 0.315855 0.248723 0.225354 0.315509 0.260660 0.260084 0.242086 0.233598 0.224358 0.360362 0.216683 0.228280 0.248895 0.00000 -1.09552718e+00 9.29476120e-01 -8.45592398e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7846 2.3625 -2.1493 4.2373 -132.8350 -127.1113 -147.8081 0.5133 3.9035 -7.3122 3.0831 8.8068 -11.8900 0.5133 3.9035 -7.3122 -131.0181 54.4561 -21.5860 123.9965 -85.9809 36.6484 50.5175 5.1320 -32.4015 -28.8627 -11442.8902 -1598.8194 -1714.1276 107.5664 12.7070 168.3625 -37.6890 -122.7321 75.0487 -2016.0005 -2197.1101 -568.2231 -93.0646 -55.6588 35.9755 0 -1891.8927529 3.99E-9 9.035E-6 2.2922443,6.5476679,-8.8399122,0.3816002,2.9021422,-5.4364345 C01 [X(C16H13Cl2N1O4)] -1.0955272 0.9294761 -0.8455924 @ -0.000008681 -0.000003188 0.000019548 -0.000004352 -0.000002572 -0.000009459 0.000003068 -0.000004191 -0.000006272 -0.000006245 -0.000003947 -0.000001223 -0.000000026 -0.000003794 0.000008434 0.000009898 0.000002125 -0.000002605 0.000021967 -0.000007132 0.000009870 -0.000001779 0.000013661 -0.000006078 -0.000022952 0.000005797 -0.000004671 0.000019659 0.000002557 -0.000002978 -0.000001203 -0.000018601 0.000002207 0.000011402 0.000004069 -0.000005528 -0.000014127 0.000002966 -0.000019659 -0.000040402 -0.000011082 0.000006863 -0.000003059 -0.000003195 -0.000001065 -0.000007237 -0.000007438 0.000002078 0.000027648 0.000001120 -0.000022764 0.000017076 0.000016287 0.000012014 -0.000006628 0.000000534 0.000017545 -0.000004552 -0.000002934 -0.000004470 0.000003581 0.000002695 0.000002589 0.000002077 0.000002845 0.000004031 0.000000074 -0.000008709 0.000002800 -0.000003731 0.000001523 -0.000000041 0.000004861 0.000008388 -0.000005350 0.000000339 -0.000000834 -0.000005935 0.000000563 0.000005962 0.000003260 0.000000339 -0.000001908 0.000002303 0.000000296 0.000003623 0.000005095 0.000000864 0.000002878 0.000006863 0.000001708 0.000000860 -0.000000131 0.000003903 0.000004160 0.000001723 0.000000030 -0.000004697 -0.000009622 -0.000001697 0.000001026 -0.000000576 -0.000001186 0.000000930 0.000000994 -0.000001496 0.000000213 0.000000208 341.0814999999998 AuxInfo=1/0/N:23,22,21,19,20,11,15,10,8,9,17,18,12,14,13,16,1,2,7,4,5,6,3/E:(4,5)(11,12)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:36ClClOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s8;s4s9;s5s7s8;s7;s11s12;s3s6s9;s1s14;s2s14;s17;s18;s19s20;s3;s22;s10;s11;s15;s7;s19;s20;s21;s22;s22;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000217294 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H13Cl2NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.0814999999998 0 1 AuxInfo=1/0/N:23,22,21,19,20,11,15,10,8,9,17,18,12,14,13,16,1,2,7,4,5,6,3/E:(4,5)(11,12)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:36ClClOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s8;s4s9;s5s7s8;s7;s11s12;s3s6s9;s1s14;s2s14;s17;s18;s19s20;s3;s22;s10;s11;s15;s7;s19;s20;s21;s22;s22;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10348.inp" -scrdir="/scratch/" chk=000217294-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 000217294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 16 16 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 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 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| 0.000105 0.000033 0.111635 0.028645 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.057105e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2060.8558919295 272 628 272 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.0814999999998 AuxInfo=1/0/N:23,22,21,19,20,11,15,10,8,9,17,18,12,14,13,16,1,2,7,4,5,6,3/E:(4,5)(11,12)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:36ClClOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s8;s4s9;s5s7s8;s7;s11s12;s3s6s9;s1s14;s2s14;s17;s18;s19s20;s3;s22;s10;s11;s15;s7;s19;s20;s21;s22;s22;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.593007 0.000000 8.237185 7.479912 0.000000 8.347643 8.194214 4.257426 0.000000 4.745371 3.136458 4.819947 6.469616 0.000000 9.064058 8.892442 2.333290 2.765335 6.460958 0.000000 3.035725 3.126624 6.283535 6.494857 2.346712 7.303009 0.000000 4.900757 4.361770 4.118095 4.233982 2.430238 4.918467 2.453010 0.000000 6.951595 6.550249 2.381691 2.432729 4.296824 2.463221 4.901718 2.475470 0.000000 5.911264 5.342714 2.709973 3.710426 2.890951 3.691519 3.708902 1.413243 1.415141 0.000000 5.157624 4.868386 4.997782 3.726760 3.691137 5.207691 2.913114 1.419843 2.850792 2.438591 0.000000 7.115869 6.887109 3.719270 1.390649 5.110484 3.024634 5.131124 2.843425 1.430434 2.441470 2.454117 0.000000 4.108605 3.260499 4.956340 5.731677 1.261553 6.182378 1.415971 1.499311 3.820777 2.497044 2.567669 4.341457 0.000000 2.796524 2.807281 7.393844 7.907056 2.882735 8.608881 1.416338 3.800501 6.236035 4.962626 4.303454 6.538549 2.499055 0.000000 6.305845 6.140276 4.837058 2.444890 4.855980 4.434413 4.302442 2.448254 2.467792 2.807564 1.404029 1.419938 3.843824 5.700406 0.000000 8.113864 7.704755 1.405783 2.897959 5.224262 1.252377 6.203988 3.835091 1.496329 2.521556 4.346718 2.557843 5.013516 7.470552 3.851382 0.000000 1.828480 4.098076 8.308501 8.787795 3.991063 9.458704 2.467642 4.826159 7.170347 5.934910 5.257648 7.449901 3.623445 1.422043 6.599559 8.368003 0.000000 4.100965 1.811172 7.944241 8.697491 3.182160 9.346246 2.495677 4.564199 6.967220 5.656130 5.117790 7.327611 3.190878 1.422327 6.511994 8.156072 2.413434 0.000000 2.787395 4.626300 9.509813 10.177213 5.002938 10.784527 3.771328 6.153437 8.508146 7.228725 6.615526 8.830616 4.854774 2.486536 7.973819 9.667859 1.403892 2.819876 0.000000 4.624950 2.765641 9.173911 10.097854 4.355537 10.675800 3.784205 5.941000 8.328015 6.988327 6.504531 8.724542 4.525097 2.475507 7.902844 9.472207 2.796518 1.407864 2.448857 0.000000 4.102982 4.086825 9.888192 10.766030 5.137278 11.331629 4.277421 6.617157 9.013669 7.676921 7.146947 9.393415 5.209999 2.861392 8.545550 10.156487 2.422538 2.437793 1.412988 1.411612 0.000000 9.502324 8.795993 1.492893 5.261111 6.091352 2.754797 7.696470 5.598804 3.767256 4.190714 6.475474 4.998755 6.360292 8.745373 6.224697 2.460793 9.608295 9.261772 10.761036 10.431529 11.125205 0.000000 9.461934 9.567363 2.489697 5.937896 6.620293 3.343261 8.109504 6.191029 4.478533 4.828288 7.099988 5.687043 6.870953 9.109113 6.885923 3.232364 9.778279 9.769349 10.904689 10.878172 11.401896 1.531746 0.000000 6.114879 5.390014 2.320921 4.593766 2.575105 3.952002 4.015708 2.163865 2.167023 1.092773 3.425457 3.432118 2.670085 5.075859 3.900137 2.714458 6.018451 5.663184 7.215787 6.902833 7.589983 3.692039 4.279601 0.000000 4.796767 4.535116 6.060545 4.602210 4.021951 6.286278 2.641943 2.191461 3.945553 3.438548 1.095625 3.438876 2.816188 3.898984 2.160199 5.441699 4.811555 4.693266 6.120259 6.032083 6.640114 7.545438 8.158633 4.339341 0.000000 6.793382 6.743401 5.824669 2.683538 5.814638 5.128447 4.970744 3.442525 3.459090 3.904987 2.170687 2.179996 4.734483 6.318066 1.097684 4.734582 7.157646 7.124868 8.511381 8.489768 9.105291 7.160789 7.820812 4.997398 2.483363 0.000000 2.665516 4.008676 6.529665 6.197365 3.203348 7.247840 1.023787 2.585573 4.887558 3.884785 2.641191 4.897972 2.089835 2.080380 3.940100 6.251611 2.684533 3.317576 4.062430 4.511453 4.804295 7.958117 8.290006 4.379087 2.231331 4.479718 0.000000 2.903132 5.718310 10.255523 10.879634 5.920281 11.470219 4.636637 6.970998 9.257905 8.014957 7.392291 9.560936 5.739829 3.467244 8.706597 10.392041 2.169320 3.912670 1.092985 3.446435 2.189207 11.471521 11.496418 7.999681 6.892360 9.209618 4.771428 0.000000 5.718065 2.868890 9.706097 10.753006 4.935513 11.296656 4.659320 6.641305 8.969438 7.634274 7.218826 9.391946 5.245463 3.456067 8.594750 10.075350 3.889663 2.166043 3.444230 1.093302 2.184069 10.927663 11.463400 7.501832 6.754468 9.176705 5.445059 4.359348 0.000000 4.962866 4.938181 10.884379 11.859004 6.129489 12.385786 5.371381 7.701242 10.085545 8.736430 8.238098 10.485188 6.279405 3.955364 9.636733 11.202679 3.417022 3.429319 2.175592 2.174771 1.094034 12.084164 12.334888 8.603984 7.713574 10.183963 5.882006 2.524584 2.517610 0.000000 10.280344 9.453211 2.121023 5.019021 6.900686 2.421452 8.385833 6.138047 4.019405 4.738820 6.832284 5.040169 7.063090 9.512692 6.369685 2.576453 10.422602 10.029490 11.620814 11.249877 11.988834 1.104226 2.189387 4.440499 7.917237 7.202556 8.588558 12.349968 11.733528 12.971810 0.000000 9.825665 8.641573 2.051782 6.080651 6.041510 3.741428 7.895592 5.940390 4.409539 4.586185 6.939921 5.705015 6.509927 8.832057 6.837816 3.283081 9.746674 9.196370 10.817405 10.298160 11.055176 1.101737 2.197402 3.911458 7.968877 7.811662 8.287608 11.567200 10.702264 11.969864 1.810379 0.000000 8.540464 8.470364 5.231296 0.991563 7.023801 3.719830 6.760806 4.679981 3.268020 4.412918 3.884102 1.972442 6.166649 8.169203 2.486632 3.883404 9.023143 8.972552 10.412504 10.370839 11.022410 6.250751 6.912809 5.380173 4.580446 2.292897 6.363841 11.098100 11.033062 12.114976 5.980765 7.060008 0.000000 10.483904 10.519096 3.442654 6.850495 7.589345 4.146442 9.169807 7.274220 5.528013 5.903378 8.190351 6.706822 7.916091 10.129765 7.944855 4.206874 10.786322 10.746742 11.873348 11.817341 12.341686 2.169974 1.105995 5.314640 9.252680 8.859628 9.376094 12.450912 12.367950 13.246133 2.552614 2.536893 7.820591 0.000000 8.770893 9.088763 2.722748 6.384184 6.045639 4.029667 7.590887 5.921410 4.613120 4.649702 6.969006 5.912147 6.392822 8.479829 6.962609 3.633411 9.065178 9.144838 10.126014 10.177858 10.628890 2.184075 1.103677 3.943627 7.975719 7.958122 7.819030 10.679718 10.779225 11.525573 3.106569 2.551125 7.347337 1.790175 0.000000 9.334411 9.893413 2.800508 5.428507 6.938714 2.886922 8.147107 6.166912 4.289404 4.845616 6.912281 5.322950 6.998351 9.231033 6.554524 3.052413 9.836776 10.019343 11.025738 11.175159 11.636455 2.182452 1.102851 4.507458 7.974621 7.412197 8.190673 11.570852 11.834384 12.600968 2.513311 3.110434 6.363439 1.788933 1.796482 0.000000 C16H13Cl2NO4 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 0 341.0814999999998 AuxInfo=1/0/N:23,22,21,19,20,11,15,10,8,9,17,18,12,14,13,16,1,2,7,4,5,6,3/E:(4,5)(11,12)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:36ClClOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;;s8s9;s8;s4s9;s5s7s8;s7;s11s12;s3s6s9;s1s14;s2s14;s17;s18;s19s20;s3;s22;s10;s11;s15;s7;s19;s20;s21;s22;s22;s4;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3716770 0.0934805 0.0917624 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= 14878 NPrTT= 75211 LenC2= 11750 LenP2D= 35933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.02D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 254 254 254 254 254 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1891.43410017620 -1890.70316006163 0.730940114574 -1891.43482637530 -0.731666313669 -1891.80356733494 -0.368740959646 -1891.85645280388 -0.052885468935 -1891.88761053834 -0.031157734466 -1891.89156584916 -0.003955310818 -1891.89244444067 -0.000878591507 -1891.89262381382 -0.000179373149 -1891.89263937609 -0.000015562268 -1891.89264320628 -0.000003830194 -1891.89273458748 -0.000091381202 -1891.89273426759 0.000000319895 -1891.89273482189 -0.000000554298 -1891.89273517569 -0.000000353803 -1891.89273524485 -0.000000069163 -1891.89273524751 -0.000000002658 -1891.89273524764 -0.000000000135 -1891.89273524768 -0.000000000034 -1891.89273524769 -0.000000000008 -1891.89273525 20 1.884711512793e+03 -8.577541756445e+03 2.740081616475e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680110. IVT= 244282 IEndB= 244282 NGot= 939524096 MDV= 250017059 LenX= 250017059 LenY= 249942634 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699446801. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 6.52D+02 1.43D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 2.41D+02 3.04D+00. 108 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 7.11D-01 8.43D-02. 108 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 6.82D-04 2.06D-03. 93 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.50D-07 2.88D-05. 21 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.60D-11 2.77D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 3.14D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 549 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.516 -23.950 197.231 7.989 6.034 167.978 542.677 -74.998 403.319 18.172 30.253 304.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3215.400S Wed Dec 6 19:37:49 2017 -100.72554 -100.71116 -18.81459 -18.79686 -18.75358 -18.74600 -14.05019 -10.02729 -10.01655 -10.00042 -9.98854 -9.98637 -9.98494 -9.95076 -9.94094 -9.94011 -9.93713 -9.93515 -9.93455 -9.93437 -9.93359 -9.92723 -9.88915 -9.20445 -9.19012 -7.03015 -7.01655 -7.01623 -7.01614 -7.00208 -7.00148 -1.00157 -0.99541 -0.96172 -0.92218 -0.88180 -0.82274 -0.80445 -0.80357 -0.76336 -0.72784 -0.71263 -0.69144 -0.68844 -0.68117 -0.61522 -0.60939 -0.58349 -0.57220 -0.56924 -0.54225 -0.52337 -0.51265 -0.50151 -0.47893 -0.45784 -0.45302 -0.44544 -0.43879 -0.41798 -0.41709 -0.40909 -0.40384 -0.39907 -0.39345 -0.38826 -0.37968 -0.37387 -0.36754 -0.36261 -0.35643 -0.35052 -0.34614 -0.33992 -0.33482 -0.32505 -0.32279 -0.31884 -0.30994 -0.29350 -0.29113 -0.28806 -0.27464 -0.26848 -0.25293 -0.24759 -0.23279 -0.22725 -0.21978 -0.21882 -0.21297 -0.09317 -0.08225 -0.06369 -0.05828 -0.04949 -0.02480 -0.00235 0.01577 0.01890 0.05200 0.05926 0.07263 0.08771 0.09800 0.10127 0.10929 0.11020 0.12256 0.12698 0.13239 0.14334 0.15202 0.15578 0.16058 0.16221 0.17006 0.18504 0.18690 0.19179 0.19910 0.20413 0.20678 0.22179 0.23136 0.23837 0.24017 0.24385 0.24978 0.25247 0.25820 0.26346 0.26739 0.27699 0.27971 0.28672 0.29660 0.30095 0.30988 0.32089 0.32341 0.32958 0.33102 0.33628 0.33754 0.34672 0.34900 0.35071 0.35710 0.35881 0.36793 0.37330 0.37886 0.38490 0.38726 0.39031 0.39534 0.39842 0.40518 0.41057 0.42207 0.43160 0.43574 0.44103 0.44373 0.46775 0.47357 0.48787 0.49307 0.49430 0.50650 0.51203 0.51578 0.52966 0.53823 0.54788 0.56844 0.57894 0.58630 0.59556 0.61402 0.62719 0.64753 0.65509 0.66856 0.67315 0.68036 0.69104 0.69768 0.70916 0.72608 0.73316 0.73802 0.74390 0.75588 0.76782 0.78881 0.80778 0.81786 0.82621 0.83768 0.85342 0.86331 0.86687 0.88130 0.89634 0.90007 0.90874 0.91420 0.93246 0.94618 0.95230 0.96681 0.99605 1.01375 1.01712 1.03513 1.05664 1.07606 1.08527 1.09289 1.09630 1.10896 1.11184 1.12800 1.14553 1.16484 1.17292 1.19675 1.20143 1.22751 1.25232 1.29430 1.34907 1.40664 1.44402 1.48594 1.68642 1.70970 1.71237 1.75332 5.86023 5.88507 5.88827 5.89997 5.90731 5.93243 8.79772 8.87063 22.22560 22.29907 22.47812 22.49372 22.52095 22.52143 22.54312 22.57781 22.59687 22.61862 22.62700 22.63407 22.67858 22.69884 22.74904 22.76957 31.51247 41.49823 41.52085 41.56112 41.56268 217.69988 217.78261 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O O O N 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 -0.048583 -0.015342 -0.291263 -0.372502 -0.213272 -0.220023 -0.491991 0.311074 0.126975 -0.433354 -0.351996 0.181139 0.123331 0.704876 -0.399169 0.180834 -0.305281 -0.253454 -0.235227 -0.237182 -0.219043 -0.255204 -0.665587 0.315782 0.248673 0.225341 0.315499 0.260661 0.260068 0.242070 0.233587 0.224339 0.360361 0.216687 0.228275 0.248900 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl O O O O N C C C C C C C C C C C C C C C C -0.048583 -0.015342 -0.291263 -0.012141 -0.213272 -0.220023 -0.176492 0.311074 0.126975 -0.117571 -0.103323 0.181139 0.123331 0.704876 -0.173828 0.180834 -0.305281 -0.253454 0.025434 0.022886 0.023027 0.202721 0.028275 0.00000 1.12837093e+00 1.22079597e+00 1.24097984e-01 3.18515671e+02 -2.39501172e+01 1.97230927e+02 7.98863783e+00 6.03440404e+00 1.67977539e+02 -5.6320 -3.8583 -0.0023 -0.0014 -0.0006 3.6363 13.4670 17.6358 27.0645 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2643 17.6217 27.0210 38.7172 55.5429 73.9201 79.0545 96.4864 97.2208 127.9678 140.0270 163.7548 195.3351 197.6499 218.7951 251.6416 254.2620 279.2642 292.9802 318.8621 328.1858 364.7560 375.4415 384.3225 397.7939 414.3131 442.6507 455.0849 486.2566 504.8203 510.3219 520.0079 538.1055 568.3892 590.8659 641.6386 668.7983 672.1046 703.4371 729.9049 741.9421 751.5218 768.5232 769.2249 794.5500 812.1907 815.8042 831.3650 865.7322 891.9671 912.5347 949.3227 962.8351 975.0127 999.2437 1035.2878 1049.8482 1067.7857 1093.7310 1095.6410 1108.8081 1153.7959 1155.9373 1174.1963 1190.7938 1198.5804 1259.4667 1261.9400 1269.0147 1279.0547 1294.9510 1355.8627 1356.4616 1389.6638 1391.0474 1406.1295 1414.3116 1452.1215 1456.1561 1463.3158 1466.7363 1484.4450 1493.6563 1566.7293 1585.0837 1593.0385 1604.4277 1623.5653 1636.8545 2992.3880 3028.8497 3087.6612 3092.4858 3116.7208 3118.3519 3146.3368 3155.2117 3174.0445 3185.7798 3186.1413 3511.1283 3546.4949 5.4511 6.0024 8.9019 5.7399 4.7149 7.3965 4.2568 8.4884 6.7129 5.3079 7.1737 5.9616 3.5345 3.4639 2.1673 3.8406 6.2688 6.1070 6.5541 4.2060 4.5404 13.1806 8.2184 7.4817 3.2255 1.3637 3.6754 3.7865 3.8098 3.2867 5.1558 1.9473 4.5732 2.8699 5.9469 6.6287 5.8775 6.3691 4.4822 5.7335 6.0769 3.6035 3.8542 1.4010 4.8394 1.6073 1.6024 3.8296 5.6398 1.3547 4.8016 1.4308 1.3306 1.4361 2.8976 4.3844 4.3771 3.1438 2.5824 2.1565 1.8101 1.6826 1.3625 1.1716 1.7778 1.9265 4.3849 2.5221 2.2485 1.1243 1.4502 1.2859 5.6075 1.2490 4.0548 5.8305 2.5849 2.8123 1.1135 1.0433 2.3395 1.0517 2.8868 6.1690 6.5742 8.2003 6.9747 7.9899 9.1896 1.0360 1.0595 1.0973 1.1032 1.0883 1.1058 1.0959 1.0872 1.0930 1.0998 1.0918 1.0759 1.0659 0.0006 0.0011 0.0038 0.0051 0.0086 0.0238 0.0157 0.0466 0.0374 0.0512 0.0829 0.0942 0.0795 0.0797 0.0611 0.1433 0.2388 0.2806 0.3315 0.2520 0.2881 1.0332 0.6825 0.6511 0.3007 0.1379 0.4243 0.4620 0.5307 0.4935 0.7911 0.3103 0.7802 0.5463 1.2233 1.6079 1.5489 1.6951 1.3068 1.7997 1.9709 1.1991 1.3412 0.4884 1.8000 0.6247 0.6283 1.5595 2.4905 0.6350 2.3558 0.7597 0.7268 0.8044 1.7046 2.7688 2.8424 2.1119 1.8201 1.5252 1.3112 1.3197 1.0727 0.9517 1.4853 1.6307 4.0981 2.3664 2.1335 1.0837 1.4328 1.3928 6.0791 1.4211 4.6228 6.7922 3.0464 3.4940 1.3911 1.3163 2.9654 1.3654 3.7946 8.9218 9.7319 12.2612 10.5784 12.4088 14.5066 5.4658 5.7270 6.1634 6.2161 6.2289 6.3355 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