Gaussian 09 GINC-KIMIK2029 CBGUSER 000178104 EM64L-G09RevD.01 14-Sep-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 251.60429999999985 0 1 AuxInfo=1/0/N:8,9,10,18,16,15,7,17,12,14,13,11,6,1,5,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:33ClO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s6;s6;s2s4;s11;s3s5s7;s5s12;s12;s14;s1s15;s16s17;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9325.inp" -scrdir="/scratch/" chk=000178104.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 000178104 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 14 15 15 16 16 17 18 17 11 13 6 7 11 13 14 30 8 9 10 13 19 20 21 22 23 24 25 26 27 28 29 12 14 15 16 17 31 18 32 18 33 1.7207 1.2317 1.2319 1.4568 1.4457 1.3907 1.3775 1.4123 1.0172 1.5311 1.5305 1.5312 1.5029 1.0869 1.0984 1.0965 1.0965 1.0937 1.0964 1.0944 1.0994 1.0931 1.0968 1.0966 1.4899 1.4066 1.4067 1.4055 1.3943 1.0889 1.3945 1.0884 1.389 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 7 13 13 14 4 4 4 8 8 9 4 4 4 13 13 19 6 6 6 21 21 22 6 6 6 24 24 25 6 6 6 27 27 28 2 2 4 11 11 14 3 3 5 5 5 12 12 12 17 14 14 18 1 1 15 16 16 17 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 7 11 11 14 30 30 8 9 10 9 10 10 13 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 4 12 12 14 15 15 5 7 7 12 16 16 17 31 31 18 32 32 15 18 18 17 33 33 116.9417 120.536 122.4398 127.6476 115.853 116.2374 108.8042 108.4951 108.8039 110.2998 110.0809 110.3104 106.3401 119.91 108.1147 111.3518 108.0606 102.5243 111.0484 110.5985 113.6576 107.4295 107.3319 106.4668 113.3741 114.165 108.657 111.2168 103.9344 104.5413 113.9498 110.3361 111.2398 106.0302 107.6139 107.3284 123.838 117.4803 118.6567 124.3146 115.7832 119.3261 122.5713 121.0289 116.2768 125.4891 115.5502 118.946 120.8719 120.1079 119.0117 121.0852 120.4413 118.45 120.0909 120.0552 119.8397 119.8352 119.2155 120.9489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 7 7 7 11 11 11 6 6 6 11 11 11 6 6 7 7 14 14 30 30 13 13 30 30 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 4 4 19 19 20 20 2 2 4 4 11 11 15 15 11 11 14 14 5 5 12 12 12 12 31 31 14 14 32 32 1 1 15 15 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 9 10 8 9 10 13 19 20 13 19 20 2 12 2 12 3 7 3 7 12 16 12 16 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 3 5 3 5 3 5 14 15 14 15 5 16 5 16 17 31 17 31 18 32 18 32 1 18 1 18 17 33 17 33 16 33 16 33 -123.2142 -3.1908 116.8453 60.0089 -179.9677 -59.9316 105.4431 -21.8847 -138.7188 -77.8463 154.8259 37.9918 5.4015 -172.7309 -171.1937 10.6739 175.6438 -8.3534 -10.5027 165.5001 -26.9191 154.4986 159.2476 -19.3346 54.8126 173.9892 -66.3241 -64.0858 55.0908 174.7775 173.9578 -66.8656 52.821 70.1053 -58.6534 -174.8819 -170.808 60.4333 -55.7952 -48.9873 -177.746 66.0255 70.7835 -170.0815 -51.0788 -48.3618 70.7732 -170.2241 -170.3119 -51.1769 67.8258 -111.3785 72.5525 20.8846 -155.1845 132.747 -43.3221 -139.4661 31.7402 38.7854 -150.0083 -10.8794 167.6589 178.2052 -3.2565 -170.6847 8.2472 0.9879 179.9198 -178.0001 0.211 3.319 -178.4698 179.9571 1.3266 1.0137 -177.6168 -1.0299 178.7477 -179.2758 0.5018 -179.9406 0.2857 -1.3096 178.9167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 198 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 33 33 33 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= 51143 LenC2= 9153 LenP2D= 30242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.88D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00348 0.00359 0.00508 0.01105 0.01303 0.01473 0.01650 0.01743 0.01801 0.01906 0.01939 0.02082 0.02091 0.02093 0.02184 0.02188 0.02209 0.02731 0.04759 0.05139 0.05474 0.05541 0.05598 0.05734 0.05769 0.05852 0.05973 0.06188 0.06996 0.07888 0.09838 0.10934 0.15110 0.15806 0.15841 0.15926 0.15967 0.15991 0.15998 0.15999 0.16000 0.16006 0.16024 0.16054 0.16116 0.16318 0.17655 0.18335 0.20869 0.22166 0.22539 0.23118 0.24404 0.24480 0.24967 0.24990 0.25669 0.29079 0.29379 0.29599 0.30122 0.31296 0.32410 0.33763 0.33965 0.34053 0.34068 0.34075 0.34107 0.34280 0.34290 0.34616 0.34785 0.34959 0.35012 0.35141 0.35447 0.36608 0.38794 0.40750 0.41428 0.42572 0.44316 0.44791 0.45187 0.45702 0.46838 0.47450 0.47907 0.50805 0.87968 0.90504 RFO step: Lambda=-3.98671408D-07. 1 2 3 0.00162737 0.00000120 0.00000000 0.00000102 0.00000077 0.00000077 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.44074 2.41016 2.38714 2.89573 2.79545 2.62851 2.63859 2.69025 1.93760 2.93553 2.92771 2.93386 2.89427 2.06950 2.09028 2.08861 2.08834 2.07942 2.08925 2.08745 2.08628 2.08017 2.08922 2.08939 2.87138 2.70329 2.68544 2.68861 2.64503 2.06630 2.65499 2.07147 2.66652 2.06635 2.11556 2.10079 2.06660 2.22014 2.00196 2.05108 1.89830 1.93193 1.90101 1.88769 1.93971 1.90543 1.93207 1.92840 1.91683 1.87967 1.92066 1.88533 1.92921 1.90551 1.94226 1.88812 1.90606 1.89150 1.96600 1.96521 1.87675 1.90504 1.86536 1.88065 1.93201 1.91022 1.93112 1.90008 1.90197 1.88763 2.15095 2.06527 2.06695 2.20289 2.00088 2.06907 2.12458 2.17149 1.98703 2.15550 2.04057 2.08645 2.10511 2.05717 2.11980 2.11799 2.08189 2.08318 2.08646 2.07710 2.11953 2.06772 2.10782 2.10762 -2.19719 -0.12560 1.96947 0.96821 3.03979 -1.14833 1.75850 -0.32221 -2.40029 -1.40643 2.79603 0.71795 0.16712 -2.96985 -2.95133 0.19488 -3.07129 0.08341 -0.08621 3.06850 -0.65300 2.52795 2.64894 -0.45329 1.09046 -3.11779 -1.03069 -1.00872 1.06622 -3.12986 -3.10007 -1.02512 1.06198 1.22334 -0.94020 -3.00919 -2.98184 1.13780 -0.93118 -0.86908 -3.03263 1.18158 1.07915 -3.10966 -1.03123 -1.01190 1.08247 -3.12228 -3.09266 -0.99829 1.08015 -1.92062 1.20746 0.18926 -2.96585 2.24043 -0.91468 -2.46329 0.52096 0.67392 -2.62502 -0.14482 2.95643 -3.12356 -0.02231 -2.99918 0.09254 -0.00200 3.08972 3.12787 -0.03105 0.02401 -3.13491 -3.13067 0.02583 0.06261 -3.06407 -0.00082 3.13347 -3.12508 0.00922 3.13216 -0.00213 -0.02427 3.12463 -0.00007 -0.00012 -0.00017 -0.00006 -0.00003 -0.00007 0.00002 -0.00014 -0.00003 0.00002 0.00003 0.00001 -0.00009 -0.00002 -0.00012 -0.00002 -0.00008 -0.00004 -0.00002 -0.00002 -0.00009 -0.00004 -0.00006 -0.00001 0.00003 -0.00003 0.00002 -0.00007 -0.00007 -0.00002 -0.00004 -0.00002 -0.00008 -0.00003 0.00000 -0.00004 0.00004 0.00003 -0.00003 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00003 0.00000 -0.00003 -0.00003 0.00002 0.00002 -0.00005 0.00000 0.00001 -0.00001 0.00004 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00004 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00003 0.00001 0.00004 -0.00005 0.00000 -0.00004 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00005 0.00003 -0.00003 0.00002 -0.00004 -0.00002 0.00000 -0.00004 -0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00011 0.00001 -0.00002 -0.00002 0.00005 -0.00005 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00008 0.00001 0.00007 0.00001 -0.00004 0.00005 0.00005 -0.00005 -0.00006 0.00000 0.00001 0.00005 0.00003 -0.00003 -0.00007 0.00000 0.00005 0.00001 0.00002 -0.00004 0.00008 -0.00001 0.00004 -0.00010 0.00004 0.00001 -0.00002 0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00003 -0.00008 0.00004 0.00002 -0.00007 0.00001 0.00005 -0.00003 0.00003 0.00001 -0.00001 -0.00007 0.00007 0.00000 -0.00002 0.00002 -0.00006 0.00000 0.00007 -0.00001 -0.00001 0.00002 -0.00002 -0.00005 0.00008 -0.00004 0.00003 0.00001 0.00074 0.00075 0.00074 0.00053 0.00054 0.00053 -0.00018 -0.00019 -0.00014 0.00002 0.00002 0.00007 -0.00030 0.00043 -0.00051 0.00023 -0.00026 0.00047 -0.00016 0.00056 -0.00034 -0.00030 -0.00042 -0.00039 0.00039 0.00037 0.00027 0.00042 0.00040 0.00030 0.00035 0.00033 0.00023 0.00034 0.00029 0.00030 0.00038 0.00033 0.00034 0.00042 0.00037 0.00038 -0.00052 -0.00062 -0.00058 -0.00055 -0.00065 -0.00061 -0.00059 -0.00070 -0.00065 0.00032 -0.00043 0.00030 -0.00044 0.00034 -0.00040 0.00048 0.00058 -0.00022 -0.00011 0.00015 0.00011 0.00004 0.00000 -0.00006 -0.00004 0.00003 0.00006 -0.00004 -0.00005 0.00000 -0.00001 -0.00003 -0.00005 -0.00005 -0.00007 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00004 0.00002 -0.00037 -0.00010 -0.00010 -0.00010 -0.00011 -0.00001 0.00009 -0.00015 -0.00003 0.00003 0.00011 -0.00002 -0.00016 -0.00001 -0.00019 -0.00004 -0.00014 -0.00008 -0.00001 -0.00002 -0.00018 -0.00007 -0.00007 -0.00002 0.00001 -0.00005 -0.00003 -0.00013 -0.00003 -0.00001 -0.00005 -0.00003 -0.00011 -0.00003 -0.00001 -0.00026 0.00022 0.00021 -0.00016 -0.00021 -0.00007 -0.00006 0.00002 0.00006 -0.00006 0.00011 0.00018 0.00008 0.00033 -0.00038 -0.00028 0.00005 0.00002 -0.00016 -0.00005 -0.00005 -0.00013 0.00038 0.00005 -0.00009 0.00004 -0.00019 0.00006 0.00016 -0.00005 0.00014 0.00001 0.00034 -0.00027 -0.00016 -0.00008 0.00013 -0.00004 0.00010 0.00002 -0.00007 -0.00019 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0.00141 0.00165 0.00149 -0.00042 -0.00004 -0.00010 -0.00033 0.00004 -0.00001 -0.00048 -0.00011 -0.00016 0.00065 -0.00196 0.00060 -0.00202 0.00032 -0.00229 -0.00158 -0.00109 -0.00170 -0.00121 0.00007 -0.00006 -0.00045 -0.00058 -0.00010 -0.00039 0.00036 0.00007 0.00036 0.00006 0.00047 0.00018 0.00001 -0.00003 0.00031 0.00027 -0.00014 -0.00018 0.00016 0.00011 -0.00012 -0.00007 -0.00009 -0.00004 3.44047 2.41007 2.38702 2.89561 2.79538 2.62846 2.63865 2.69011 1.93756 2.93557 2.92782 2.93386 2.89412 2.06947 2.09009 2.08857 2.08819 2.07933 2.08922 2.08742 2.08611 2.08011 2.08913 2.08938 2.87137 2.70323 2.68545 2.68850 2.64499 2.06628 2.65495 2.07144 2.66641 2.06632 2.11548 2.10053 2.06688 2.22036 2.00176 2.05092 1.89828 1.93182 1.90097 1.88775 1.93967 1.90559 1.93229 1.92845 1.91710 1.87929 1.92043 1.88539 1.92925 1.90531 1.94229 1.88807 1.90597 1.89179 1.96609 1.96512 1.87677 1.90486 1.86538 1.88080 1.93193 1.91037 1.93116 1.90035 1.90174 1.88749 2.15080 2.06541 2.06696 2.20295 2.00094 2.06901 2.12439 2.17149 1.98719 2.15558 2.04053 2.08641 2.10520 2.05712 2.11975 2.11806 2.08189 2.08310 2.08649 2.07715 2.11945 2.06773 2.10781 2.10762 -2.20014 -0.12856 1.96661 0.96769 3.03927 -1.14874 1.76009 -0.32032 -2.39867 -1.40725 2.79553 0.71718 0.16696 -2.96989 -2.94912 0.19722 -3.07191 0.08533 -0.08803 3.06922 -0.65370 2.52739 2.64949 -0.45262 1.09098 -3.11744 -1.03010 -1.00810 1.06668 -3.12917 -3.09965 -1.02487 1.06247 1.22472 -0.93858 -3.00772 -2.98051 1.13937 -0.92977 -0.86768 -3.03098 1.18307 1.07873 -3.10971 -1.03133 -1.01223 1.08252 -3.12229 -3.09315 -0.99840 1.07998 -1.91996 1.20549 0.18986 -2.96787 2.24076 -0.91697 -2.46487 0.51987 0.67222 -2.62623 -0.14475 2.95637 -3.12401 -0.02289 -2.99927 0.09215 -0.00164 3.08979 3.12823 -0.03099 0.02448 -3.13474 -3.13067 0.02580 0.06292 -3.06379 -0.00096 3.13329 -3.12491 0.00933 3.13204 -0.00220 -0.02435 3.12459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000033 0.006044 0.001627 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.107057e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 14 15 15 16 16 17 18 17 11 13 6 7 11 13 14 30 8 9 10 13 19 20 21 22 23 24 25 26 27 28 29 12 14 15 16 17 31 18 32 18 33 1.8208 1.2754 1.2632 1.5324 1.4793 1.3909 1.3963 1.4236 1.0253 1.5534 1.5493 1.5525 1.5316 1.0951 1.1061 1.1052 1.1051 1.1004 1.1056 1.1046 1.104 1.1008 1.1056 1.1057 1.5195 1.4305 1.4211 1.4228 1.3997 1.0934 1.405 1.0962 1.4111 1.0935 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 6 6 7 13 13 14 4 4 4 8 8 9 4 4 4 13 13 19 6 6 6 21 21 22 6 6 6 24 24 25 6 6 6 27 27 28 2 2 4 11 11 14 3 3 5 5 5 12 12 12 17 14 14 18 1 1 15 16 16 17 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 7 11 11 14 30 30 8 9 10 9 10 10 13 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 4 12 12 14 15 15 5 7 7 12 16 16 17 31 31 18 32 32 15 18 18 17 33 33 121.2129 120.3662 118.4073 127.2049 114.7039 117.5184 108.7645 110.6912 108.9201 108.1566 111.1372 109.1733 110.6997 110.4893 109.8263 107.6972 110.0456 108.0217 110.5356 109.1775 111.2831 108.1814 109.2092 108.3752 112.6434 112.598 107.5298 109.1509 106.8775 107.7533 110.6958 109.4477 110.645 108.8667 108.9749 108.153 123.2402 118.3315 118.4278 126.2164 114.642 118.5491 121.7297 124.417 113.8486 123.5013 116.9161 119.5447 120.6138 117.8671 121.4555 121.3518 119.2836 119.3572 119.5451 119.0092 121.4402 118.4717 120.7694 120.7576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 7 7 7 11 11 11 6 6 6 11 11 11 6 6 7 7 14 14 30 30 13 13 30 30 4 4 4 9 9 9 10 10 10 4 4 4 8 8 8 10 10 10 4 4 4 8 8 8 9 9 9 4 4 19 19 20 20 2 2 4 4 11 11 15 15 11 11 14 14 5 5 12 12 12 12 31 31 14 14 32 32 1 1 15 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 9 10 8 9 10 13 19 20 13 19 20 2 12 2 12 3 7 3 7 12 16 12 16 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 3 5 3 5 3 5 14 15 14 15 5 16 5 16 17 31 17 31 18 32 18 32 1 18 1 18 17 33 17 33 16 33 16 -125.8895 -7.1965 112.8421 55.4742 174.1671 -65.7942 100.7548 -18.4614 -137.5267 -80.5828 160.201 41.1357 9.5755 -170.1601 -169.0986 11.1658 -175.9722 4.7791 -4.9393 175.812 -37.4143 144.8409 151.7732 -25.9715 62.4785 -178.6361 -59.0539 -57.7954 61.09 -179.3278 -177.6207 -58.7353 60.8469 70.0921 -53.8698 -172.4137 -170.847 65.1912 -53.3528 -49.7949 -173.7568 67.6993 61.8306 -178.1706 -59.0851 -57.9778 62.0211 -178.8934 -177.1965 -57.1977 61.8879 -110.0433 69.1821 10.8437 -169.9309 128.3673 -52.4073 -141.1364 29.8488 38.6125 -150.4024 -8.2976 169.3909 -178.9667 -1.2782 -171.8401 5.3021 -0.1146 177.0276 179.2139 -1.7789 1.3755 -179.6173 -179.3744 1.4802 3.5873 -175.5581 -0.0471 179.5346 -179.0536 0.5282 179.4597 -0.1221 -1.3903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.60429999999985 AuxInfo=1/0/N:8,9,10,18,16,15,7,17,12,14,13,11,6,1,5,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:33ClO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s6;s6;s2s4;s11;s3s5s7;s5s12;s12;s14;s1s15;s16s17;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.199138 0.000000 8.105673 5.238625 0.000000 6.361971 2.314888 3.252991 0.000000 5.939123 4.178268 2.289592 2.961491 0.000000 7.584100 2.828235 3.844090 1.456753 4.188166 0.000000 6.714100 3.624460 2.384313 1.445736 2.447284 2.474013 0.000000 7.973893 2.976069 4.220668 2.429891 4.529098 1.531121 3.549091 0.000000 8.764367 4.315377 3.474395 2.424674 4.595207 1.530488 2.603498 2.512509 0.000000 7.653087 2.892403 5.278206 2.429992 5.388383 1.531248 3.498194 2.509785 2.512775 0.000000 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0.20745 0.83928 0.85918 0.81453 0.09829 0.12377 0.15779 1.17431 0.81387 0.76137 0.31919 0.88321 0.89683 0.82037 -0.05375 -0.14316 0.17792 1.17434 0.81392 0.75129 0.56279 0.90468 0.96215 0.76130 -0.03382 0.20734 0.20484 1.17431 0.81405 0.74882 0.53955 0.91245 0.93464 0.79756 0.04450 0.19775 0.25318 1.17432 0.81397 0.74773 0.62950 0.86783 0.90179 0.84654 -0.02093 -0.00727 0.24761 1.17436 0.81403 0.75475 0.50991 0.95419 0.90731 0.77059 0.14443 -0.04254 0.20735 0.51243 0.18768 0.51572 0.19780 0.51371 0.26329 0.51411 0.26976 0.51066 0.21536 0.51651 0.27026 0.51206 0.20734 0.51404 0.24146 0.50952 0.21005 0.51426 0.27047 0.51444 0.27646 0.49271 0.17756 0.50931 0.20109 0.51747 0.24343 0.51518 0.22490 -0.3808 2.0896 1.6798 2.7080 -110.7652 -119.9905 -112.2917 -15.6320 4.1401 -3.1814 3.5839 -5.6413 2.0574 -15.6320 4.1401 -3.1814 80.2485 43.5179 -4.6800 -21.5223 15.8843 -5.0310 30.3204 19.8305 -2.0100 9.4253 -5065.4448 -1714.3235 -384.5190 -283.4671 53.6529 -228.9132 -18.8419 38.4001 19.1761 -1162.6462 -936.8340 -341.6974 11.8411 24.6158 -29.6899 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 0 251.60429999999985 AuxInfo=1/0/N:8,9,10,18,16,15,7,17,12,14,13,11,6,1,5,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:33ClO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s6;s6;s2s4;s11;s3s5s7;s5s12;s12;s14;s1s15;s16s17;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.296255 0.000000 8.250480 5.451762 0.000000 6.469731 2.346540 3.413739 0.000000 6.059764 4.267781 2.323907 3.024712 0.000000 7.754222 2.882890 4.072730 1.532352 4.296525 0.000000 6.742100 3.655430 2.475585 1.479288 2.454514 2.624079 0.000000 8.087893 2.990208 4.548861 2.508514 4.635321 1.553416 3.711903 0.000000 8.996497 4.397500 3.677125 2.534959 4.719196 1.549279 2.857371 2.512623 0.000000 7.886880 3.021034 5.479767 2.510231 5.528410 1.552534 3.612942 2.561799 2.527956 0.000000 5.247240 1.275402 4.314100 1.390948 3.119178 2.537285 2.465926 3.013989 3.840097 3.107018 0.000000 4.123923 2.403083 4.386678 2.501156 2.514199 3.919303 2.829914 4.361614 5.012650 4.555246 1.519467 0.000000 7.036761 4.396103 1.263219 2.477037 1.396281 3.520477 1.531581 4.123121 3.575726 4.822252 3.189211 3.146523 0.000000 4.638725 3.664773 3.661335 3.127898 1.423619 4.584010 2.890618 4.959354 5.365883 5.529269 2.631288 1.430518 2.525900 0.000000 2.790641 2.792266 5.778623 3.688927 3.783421 4.993337 4.106240 5.394733 6.220767 5.301007 2.475651 1.421076 4.531111 2.451306 0.000000 4.096099 4.775591 4.681654 4.532820 2.425840 5.999892 4.195569 6.318279 6.772688 6.884226 3.898407 2.465318 3.692237 1.422751 2.811383 0.000000 1.820759 4.143158 6.441680 4.913864 4.239341 6.296571 5.078366 6.650919 7.440035 6.683564 3.782941 2.450399 5.240869 2.818007 1.399692 2.419753 0.000000 2.792513 4.985154 6.002454 5.279643 3.731839 6.744555 5.141737 7.065041 7.701409 7.392694 4.363682 2.859630 4.925282 2.465392 2.451661 1.404959 1.411062 0.000000 7.736074 4.428428 2.585992 2.126435 3.353098 2.697696 1.095132 3.968118 2.363825 3.588411 3.359068 3.899068 2.136539 3.954695 5.124916 5.215090 6.115820 6.180776 0.000000 6.073024 3.841405 3.224762 2.126445 2.686737 3.439012 1.106128 4.594727 3.809637 4.106255 2.644451 2.587123 2.175005 2.701277 3.637760 3.812440 4.491980 4.592398 1.781114 0.000000 8.289667 3.571239 3.906372 2.777255 4.148263 2.199818 3.686025 1.105243 2.736725 3.523918 3.339104 4.430787 3.672507 4.714725 5.603516 6.028994 6.730987 6.930771 3.983062 4.666729 0.000000 9.078955 3.858240 5.333980 3.468084 5.683950 2.182246 4.611934 1.105103 2.743578 2.783793 4.038897 5.438355 5.065147 6.060966 6.418254 7.422794 7.702646 8.160240 4.676957 5.519792 1.790262 0.000000 7.420568 2.301343 5.189532 2.758286 4.783113 2.205638 4.140109 1.100380 3.488456 2.831111 2.719200 4.040725 4.566992 4.821692 4.862373 6.091197 6.116313 6.660728 4.609933 4.856254 1.797968 1.788510 0.000000 9.162973 4.883407 3.970294 2.903789 5.085515 2.222939 2.879392 3.498635 1.105583 2.726546 4.240836 5.310478 3.849245 5.675215 6.455355 7.040806 7.651938 7.931549 2.073433 3.632432 3.800833 3.722592 4.376831 0.000000 9.140152 4.820785 2.785362 2.774370 4.197134 2.221645 2.744824 2.827794 1.104629 3.511707 4.085568 5.038583 2.982324 5.096999 6.369281 6.456247 7.471783 7.532682 2.285989 3.809675 2.597423 3.187664 3.835559 1.801056 0.000000 9.880706 4.997837 4.559772 3.468015 5.697655 2.156264 3.953641 2.651300 1.104012 2.794149 4.659834 5.943445 4.587693 6.355197 7.106181 7.770126 8.368892 8.682123 3.446382 4.900339 2.956007 2.413519 3.682525 1.774792 1.784029 0.000000 7.220732 2.347944 6.058276 2.774557 5.695582 2.197730 4.070840 2.799294 3.495172 1.100778 2.841925 4.278608 5.242094 5.445562 4.780442 6.718111 6.179518 7.044113 4.296974 4.412065 3.825939 3.115488 2.621245 3.772918 4.377467 3.773882 0.000000 8.921120 3.914271 6.132222 3.471751 6.432845 2.185315 4.520168 2.814815 2.734506 1.105568 4.125776 5.607654 5.639501 6.541969 6.357885 7.917498 7.747571 8.457562 4.335451 5.108111 3.810945 2.582480 3.201062 2.972069 3.787373 2.546946 1.794731 0.000000 7.891721 3.568503 5.582669 2.753268 5.691398 2.200748 3.495283 3.525642 2.791658 1.105659 3.437168 4.703525 4.900384 5.654632 5.392325 6.963488 6.729603 7.440176 3.310233 3.780587 4.373182 3.803329 3.839168 2.536828 3.784366 3.216302 1.796017 1.790654 0.000000 6.554068 5.125696 2.494730 3.969887 1.025335 5.127467 3.377286 5.287897 5.431553 6.445506 4.052205 3.373561 2.048798 2.104008 4.527636 2.611684 4.763753 3.999881 4.161066 3.639089 4.631997 6.299931 5.449381 5.853270 4.758345 6.353170 6.626148 7.298645 6.656964 0.000000 2.942114 2.458969 6.483625 3.886258 4.666079 4.973825 4.569734 5.367593 6.328867 4.977667 2.601168 2.160483 5.237720 3.432493 1.093439 3.903512 2.179923 3.447121 5.500675 4.140943 5.774074 6.296041 4.721178 6.548095 6.651682 7.122143 4.282162 5.990515 5.083794 5.472336 0.000000 4.956969 5.739840 4.659751 5.246432 2.622385 6.677375 4.707063 6.958891 7.275411 7.693136 4.797312 3.455600 3.900491 2.179793 3.907549 1.096172 3.414629 2.164615 5.640746 4.393427 6.524511 8.050314 6.829693 7.543869 6.810745 8.276114 7.622065 8.696995 7.766568 2.402160 4.999616 0.000000 2.926943 6.037258 6.842747 6.362030 4.602906 7.832048 6.151191 8.127021 8.759799 8.481464 5.455179 3.953081 5.840348 3.457878 3.441650 2.177487 2.182868 1.093467 7.166509 5.562992 7.951524 9.222914 7.706768 8.974354 8.549306 9.749025 8.117824 9.548630 8.508292 4.703497 4.351803 2.501826 0.000000 0.6759952 0.2336315 0.1856996 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= 210 210 210 210 211 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 51143 LenC2= 9121 LenP2D= 29940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.55D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 210 210 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1222.89410032559 -1222.63605331556 0.258047010032 -1223.07508428259 -0.439030967037 -1223.23526203728 -0.160177754681 -1223.30991846258 -0.074656425304 -1223.32266078941 -0.012742326831 -1223.32462180689 -0.001961017479 -1223.32501426225 -0.000392455361 -1223.32505338506 -0.000039122807 -1223.32505554583 -0.000002160769 -1223.32520952296 -0.000153977129 -1223.32520956367 -0.000000040710 -1223.32520975135 -0.000000187681 -1223.32520993781 -0.000000186459 -1223.32520999624 -0.000000058439 -1223.32520999828 -0.000000002039 -1223.32520999848 -0.000000000196 -1223.32520999848 0.000000000002 -1223.32520999848 0.000000000001 -1223.32521000 19 1.219616175080e+03 -5.816276972424e+03 1.901491843205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49821367e-01 8.22125251e-01 6.60872993e-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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.035654109 -0.027216464 0.006531170 0.005418379 -0.053104557 -0.025422637 0.030179123 0.038462911 -0.016641113 -0.007307999 -0.006016742 0.007610590 -0.006859246 -0.008012076 -0.004973893 0.013159205 -0.013129097 -0.007168761 -0.046864144 0.003974918 0.011743961 0.007769770 0.000873310 -0.012847150 0.025069241 -0.007820885 -0.005225845 0.009865016 -0.012580337 0.006560844 0.000944214 0.041473529 0.021820928 0.004539407 0.000084732 0.006368516 -0.006523604 -0.005653786 0.020875984 -0.001729843 0.014133901 0.000768210 -0.003838282 -0.005258810 0.002123461 -0.008691315 0.002970553 0.001389224 0.028611089 0.009484376 -0.002430869 -0.007057600 0.016663358 -0.004304548 0.008586190 -0.003827183 -0.008593302 -0.008663512 -0.000486194 0.004603926 0.000253277 0.006482418 -0.001632654 0.006349913 -0.001201239 0.000307246 -0.005613391 -0.003530652 0.002264689 -0.002363652 0.001426566 0.005035028 -0.004323605 0.006015274 0.000023850 0.002970485 -0.005087003 -0.003413417 -0.005926226 0.001313796 -0.003930882 0.007401170 0.000015875 0.000293922 -0.001166703 0.001370988 0.006402950 0.001783340 0.004785854 -0.005540554 0.004543311 -0.002788334 -0.001560465 0.000479347 0.005444338 -0.000702386 -0.005339248 0.000736662 -0.000336019 0.053104557 0.013364516 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1223.35384843268 -1223.35391855202 -0.000070119333 -1223.35391778435 0.000000767668 -1223.35398737047 -0.000069586121 -1223.35398551904 0.000001851432 -1223.35398790150 -0.000002382457 -1223.35398789628 0.000000005220 -1223.35398793034 -0.000000034065 -1223.35398793098 -0.000000000638 -1223.35398793119 -0.000000000211 -1223.35398793123 -0.000000000036 -1223.35398793122 0.000000000004 -1223.35398793 12 1.218340057196e+03 -5.756252198360e+03 1.872262454586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 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 32 H 1S 2S 33 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 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 N 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 H 1S|2S|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|32 H 1S|2S|33 H 1S|2S 0.74384 1.22402 0.97467 1.01023 1.08948 0.92735 1.78998 1.79521 1.80228 0.22825 0.22783 0.22785 0.76138 0.82811 0.91182 0.71329 0.81447 0.97384 1.13251 0.85918 0.96879 0.87926 1.30815 1.02094 1.04961 0.44806 0.25284 0.36510 1.13253 0.85917 0.97612 0.85103 1.14242 1.09216 1.13818 0.33657 0.29909 0.40092 1.15927 0.83095 0.81950 0.74742 0.95763 0.99976 1.09121 0.08455 0.18643 0.31013 1.15915 0.83109 0.82531 0.74198 0.99639 1.02546 1.09860 0.12471 0.24199 0.36551 1.17452 0.81403 0.74178 0.44624 0.74095 0.87070 0.89033 0.01649 -0.02034 0.00733 1.17424 0.81417 0.72997 0.71051 0.98953 0.80258 0.87967 0.26878 0.05591 0.13396 1.17424 0.81426 0.72370 0.71024 0.93505 0.93295 0.84542 0.22430 0.23161 0.12001 1.17424 0.81421 0.72241 0.73069 0.88710 0.91390 0.91392 0.20560 0.19517 0.21058 1.17425 0.81426 0.72429 0.70478 0.93353 0.87311 0.90340 0.21400 0.15365 0.19987 1.17448 0.81397 0.78377 0.26083 0.87753 0.84487 0.77998 0.05480 0.07281 0.14517 1.17433 0.81381 0.74783 0.48950 0.90646 0.89348 0.80772 -0.04326 -0.17595 0.23218 1.17458 0.81407 0.79497 0.23796 0.81635 0.85956 0.79380 0.10262 0.10561 0.17472 1.17436 0.81391 0.75962 0.35891 0.87324 0.88405 0.81662 -0.06941 -0.13848 0.18568 1.17437 0.81394 0.75296 0.57082 0.89816 0.96645 0.75195 -0.03755 0.20943 0.20478 1.17435 0.81407 0.74948 0.54623 0.90161 0.93339 0.79013 0.03448 0.18900 0.25584 1.17447 0.81398 0.74493 0.67302 0.83710 0.87321 0.83341 -0.03033 -0.02983 0.24871 1.17439 0.81408 0.75586 0.52940 0.95175 0.89745 0.76310 0.14185 -0.03739 0.21505 0.51177 0.21202 0.50969 0.20307 0.51002 0.27402 0.51038 0.28009 0.50677 0.21508 0.51243 0.27745 0.50856 0.22836 0.50985 0.25819 0.50605 0.21645 0.50991 0.28259 0.51075 0.28342 0.48843 0.18206 0.50493 0.19729 0.51285 0.24517 0.51064 0.22689 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 Cl O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.043896 -0.284424 -0.228199 -0.186859 -0.410198 0.317979 -0.559322 -0.711782 -0.767817 -0.695142 0.191789 0.153897 0.125768 0.341500 -0.305307 -0.388602 -0.138669 -0.205527 0.276210 0.287248 0.215957 0.209535 0.278147 0.210123 0.263077 0.231963 0.277500 0.207503 0.205828 0.329506 0.297775 0.241974 0.262468 0.00000 2.08778406e-02 8.46696258e-01 4.94983590e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0531 2.1521 1.2581 2.4934 -110.7089 -122.5215 -112.5852 -17.6618 3.0298 -4.7249 4.5630 -7.2497 2.6867 -17.6618 3.0298 -4.7249 103.5944 36.4671 -5.7798 -19.7986 18.0954 -9.1781 33.4089 20.4885 -8.0394 5.9508 -5270.7425 -1853.5342 -390.3782 -316.7850 16.0492 -233.3575 -55.7830 10.8393 -4.0897 -1213.3514 -975.6996 -357.9964 -0.7878 5.9973 -27.3205 0 -1223.3539879 5.222E-9 5.687E-5 3.3924683,-5.3899463,1.997478,-13.1311131,2.2525482,-3.5128547 C01 [X(C13H15Cl1N2O2)] 0.0208778 0.8466963 0.4949836 @ 0.000048551 0.000048025 -0.000003294 0.000015911 0.000102604 0.000067544 -0.000095731 -0.000146476 -0.000044750 -0.000046896 0.000046733 -0.000068457 -0.000115944 -0.000100655 -0.000006797 -0.000049345 -0.000029191 -0.000002916 -0.000014504 -0.000077259 0.000078317 0.000023389 -0.000092672 -0.000094554 0.000105184 0.000020415 -0.000017936 0.000051605 -0.000081216 -0.000062353 0.000070695 -0.000133058 0.000006191 0.000008135 0.000053610 -0.000082612 0.000083268 0.000127293 0.000187462 0.000055731 0.000092262 -0.000023416 -0.000099155 0.000020495 0.000031515 0.000034166 -0.000064259 -0.000024982 0.000006615 0.000017255 -0.000014267 0.000003294 -0.000025671 0.000014597 -0.000000918 0.000036436 -0.000050422 0.000075315 0.000034839 -0.000090535 0.000014586 -0.000021199 0.000003060 -0.000052887 0.000045319 0.000050919 0.000009909 0.000051038 0.000020082 -0.000000081 0.000010192 -0.000013211 -0.000028652 -0.000012367 0.000036153 -0.000084319 0.000014302 0.000029518 -0.000020053 0.000050785 0.000042600 -0.000043569 0.000038704 0.000035025 -0.000004528 -0.000023163 -0.000010105 0.000016100 -0.000002341 0.000039717 0.000004971 0.000018306 -0.000025091 0.000004882 -0.000011855 0.000001313 0.000024277 -0.000007231 -0.000008314 251.60429999999985 AuxInfo=1/0/N:8,9,10,18,16,15,7,17,12,14,13,11,6,1,5,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:33ClO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s6;s6;s2s4;s11;s3s5s7;s5s12;s12;s14;s1s15;s16s17;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000178104 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H15ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.60429999999985 0 1 AuxInfo=1/0/N:8,9,10,18,16,15,7,17,12,14,13,11,6,1,5,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:33ClO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s6;s6;s2s4;s11;s3s5s7;s5s12;s12;s14;s1s15;s16s17;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17998.inp" -scrdir="/scratch/" chk=000178104-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 000178104 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000188 0.000072 0.033177 0.011636 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.030645e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1442.2957354293 218 504 218 70 70 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 33 33 33 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 0 251.60429999999985 AuxInfo=1/0/N:8,9,10,18,16,15,7,17,12,14,13,11,6,1,5,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:33ClO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s6;s6;s2s4;s11;s3s5s7;s5s12;s12;s14;s1s15;s16s17;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.296254 0.000000 8.250479 5.451762 0.000000 6.469730 2.346539 3.413739 0.000000 6.059763 4.267780 2.323907 3.024712 0.000000 7.754222 2.882891 4.072730 1.532353 4.296525 0.000000 6.742100 3.655429 2.475586 1.479287 2.454515 2.624078 0.000000 8.087893 2.990209 4.548862 2.508514 4.635322 1.553416 3.711902 0.000000 8.996497 4.397500 3.677126 2.534959 4.719197 1.549278 2.857372 2.512623 0.000000 7.886879 3.021034 5.479767 2.510231 5.528410 1.552534 3.612942 2.561798 2.527956 0.000000 5.247240 1.275402 4.314100 1.390948 3.119177 2.537285 2.465925 3.013989 3.840097 3.107018 0.000000 4.123923 2.403082 4.386678 2.501156 2.514199 3.919303 2.829913 4.361614 5.012650 4.555245 1.519467 0.000000 7.036760 4.396103 1.263220 2.477036 1.396282 3.520477 1.531581 4.123121 3.575726 4.822252 3.189210 3.146522 0.000000 4.638725 3.664772 3.661335 3.127897 1.423618 4.584009 2.890618 4.959354 5.365883 5.529269 2.631287 1.430518 2.525900 0.000000 2.790641 2.792265 5.778623 3.688927 3.783421 4.993337 4.106240 5.394733 6.220767 5.301007 2.475651 1.421076 4.531110 2.451306 0.000000 4.096099 4.775590 4.681654 4.532820 2.425839 5.999892 4.195569 6.318279 6.772688 6.884226 3.898407 2.465318 3.692237 1.422751 2.811383 0.000000 1.820758 4.143158 6.441681 4.913865 4.239341 6.296572 5.078366 6.650919 7.440036 6.683564 3.782942 2.450399 5.240869 2.818008 1.399692 2.419754 0.000000 2.792513 4.985154 6.002454 5.279643 3.731839 6.744555 5.141737 7.065042 7.701410 7.392693 4.363682 2.859631 4.925282 2.465393 2.451661 1.404960 1.411061 0.000000 7.736074 4.428427 2.585992 2.126435 3.353099 2.697695 1.095133 3.968118 2.363825 3.588411 3.359068 3.899068 2.136538 3.954694 5.124916 5.215090 6.115821 6.180777 0.000000 6.073024 3.841404 3.224763 2.126445 2.686738 3.439012 1.106128 4.594727 3.809637 4.106255 2.644450 2.587123 2.175005 2.701277 3.637760 3.812440 4.491981 4.592399 1.781114 0.000000 8.289667 3.571239 3.906372 2.777255 4.148263 2.199819 3.686025 1.105244 2.736725 3.523918 3.339103 4.430787 3.672506 4.714724 5.603516 6.028994 6.730987 6.930771 3.983061 4.666729 0.000000 9.078955 3.858241 5.333981 3.468084 5.683950 2.182247 4.611934 1.105102 2.743577 2.783793 4.038898 5.438355 5.065147 6.060966 6.418254 7.422795 7.702646 8.160241 4.676956 5.519792 1.790262 0.000000 7.420568 2.301344 5.189533 2.758286 4.783113 2.205639 4.140109 1.100380 3.488455 2.831110 2.719200 4.040724 4.566992 4.821692 4.862373 6.091197 6.116313 6.660729 4.609932 4.856254 1.797969 1.788510 0.000000 9.162972 4.883406 3.970294 2.903789 5.085515 2.222938 2.879392 3.498634 1.105583 2.726546 4.240835 5.310477 3.849244 5.675214 6.455355 7.040806 7.651938 7.931549 2.073433 3.632431 3.800833 3.722591 4.376830 0.000000 9.140151 4.820785 2.785362 2.774370 4.197134 2.221645 2.744824 2.827794 1.104629 3.511707 4.085568 5.038583 2.982323 5.096999 6.369280 6.456247 7.471783 7.532682 2.285988 3.809675 2.597423 3.187664 3.835560 1.801056 0.000000 9.880707 4.997838 4.559773 3.468016 5.697656 2.156264 3.953642 2.651300 1.104012 2.794150 4.659834 5.943445 4.587693 6.355196 7.106181 7.770126 8.368893 8.682123 3.446382 4.900339 2.956007 2.413519 3.682525 1.774792 1.784030 0.000000 7.220731 2.347944 6.058276 2.774557 5.695582 2.197730 4.070839 2.799293 3.495172 1.100778 2.841925 4.278607 5.242094 5.445561 4.780441 6.718111 6.179518 7.044112 4.296974 4.412064 3.825939 3.115488 2.621245 3.772918 4.377467 3.773883 0.000000 8.921119 3.914271 6.132223 3.471751 6.432845 2.185315 4.520168 2.814815 2.734505 1.105567 4.125776 5.607653 5.639501 6.541968 6.357885 7.917498 7.747570 8.457562 4.335451 5.108110 3.810945 2.582480 3.201062 2.972068 3.787373 2.546947 1.794730 0.000000 7.891721 3.568504 5.582671 2.753268 5.691398 2.200748 3.495283 3.525642 2.791659 1.105660 3.437168 4.703525 4.900384 5.654632 5.392324 6.963488 6.729603 7.440176 3.310234 3.780587 4.373183 3.803330 3.839168 2.536829 3.784366 3.216303 1.796017 1.790654 0.000000 6.554068 5.125696 2.494730 3.969887 1.025335 5.127468 3.377286 5.287898 5.431553 6.445507 4.052205 3.373561 2.048798 2.104008 4.527636 2.611683 4.763753 3.999881 4.161066 3.639090 4.631997 6.299931 5.449382 5.853270 4.758345 6.353170 6.626147 7.298645 6.656965 0.000000 2.942113 2.458969 6.483625 3.886258 4.666079 4.973825 4.569733 5.367594 6.328868 4.977668 2.601169 2.160483 5.237720 3.432493 1.093439 3.903511 2.179923 3.447120 5.500676 4.140944 5.774074 6.296042 4.721179 6.548095 6.651682 7.122144 4.282162 5.990515 5.083794 5.472335 0.000000 4.956969 5.739839 4.659750 5.246431 2.622384 6.677374 4.707062 6.958892 7.275411 7.693135 4.797312 3.455600 3.900490 2.179793 3.907548 1.096172 3.414629 2.164616 5.640746 4.393427 6.524511 8.050314 6.829693 7.543868 6.810744 8.276114 7.622065 8.696995 7.766568 2.402160 4.999616 0.000000 2.926943 6.037257 6.842747 6.362030 4.602906 7.832048 6.151191 8.127022 8.759800 8.481464 5.455179 3.953082 5.840349 3.457879 3.441650 2.177487 2.182868 1.093467 7.166509 5.562993 7.951524 9.222914 7.706768 8.974353 8.549306 9.749025 8.117824 9.548630 8.508292 4.703497 4.351802 2.501827 0.000000 C13H15ClN2O2 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 0 251.60429999999985 AuxInfo=1/0/N:8,9,10,18,16,15,7,17,12,14,13,11,6,1,5,4,3,2/E:(1,2,3)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:33ClO1O1NNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s4;s6;s6;s6;s2s4;s11;s3s5s7;s5s12;s12;s14;s1s15;s16s17;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s5;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6759953 0.2336315 0.1856996 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= 51143 LenC2= 9121 LenP2D= 29940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.55D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 210 210 211 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1222.93343789378 -1222.45183308814 0.481604805637 -1223.06523785390 -0.613404765763 -1223.28380309561 -0.218565241702 -1223.33012027865 -0.046317183050 -1223.35054784346 -0.020427564804 -1223.35329064037 -0.002742796913 -1223.35375563213 -0.000464991763 -1223.35383310058 -0.000077468442 -1223.35383796951 -0.000004868934 -1223.35401916195 -0.000181192441 -1223.35401830487 0.000000857081 -1223.35401950955 -0.000001204679 -1223.35401965308 -0.000000143535 -1223.35401978173 -0.000000128640 -1223.35401978874 -0.000000007014 -1223.35401978883 -0.000000000093 -1223.35401978890 -0.000000000068 -1223.35401978894 -0.000000000042 -1223.35401979 19 1.218339989642e+03 -5.756252323985e+03 1.872262579124e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185707. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 4.83D+02 1.32D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.30D+02 1.65D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 5.35D-01 1.61D-01. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 6.18D-04 3.12D-03. 75 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 8.16D-08 1.91D-05. 10 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 6.23D-12 2.79D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.55D-15 6.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 483 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.679 -13.985 174.474 2.773 3.937 100.264 433.467 -61.960 366.717 8.940 0.101 168.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2559.500S 2017-09-14T04:56:23.000+02:00 -100.71177 -18.76139 -18.73898 -14.06306 -14.04897 -10.02659 -10.01109 -9.98760 -9.98055 -9.96365 -9.96056 -9.94912 -9.94238 -9.94122 -9.93482 -9.89582 -9.88266 -9.88144 -9.19075 -7.01661 -7.00275 -7.00237 -0.97623 -0.95368 -0.89066 -0.86567 -0.82248 -0.77365 -0.74296 -0.71562 -0.69647 -0.67671 -0.62495 -0.62108 -0.61643 -0.58341 -0.56300 -0.54939 -0.51737 -0.48760 -0.46887 -0.46236 -0.44758 -0.44124 -0.43103 -0.41219 -0.40083 -0.39101 -0.38679 -0.38225 -0.37508 -0.37398 -0.36415 -0.36204 -0.35560 -0.34594 -0.33816 -0.33097 -0.32345 -0.32054 -0.31328 -0.30231 -0.29697 -0.27747 -0.26904 -0.25807 -0.24096 -0.21958 -0.21186 -0.20545 -0.08839 -0.07493 -0.04096 -0.02506 -0.01345 0.04604 0.06277 0.06851 0.08021 0.08822 0.09481 0.10641 0.11372 0.11996 0.12356 0.12862 0.12887 0.13613 0.14204 0.14840 0.15836 0.16482 0.16892 0.17290 0.18817 0.19404 0.19601 0.20371 0.21060 0.21287 0.21816 0.23395 0.24428 0.25486 0.26046 0.26283 0.27048 0.27820 0.28312 0.28783 0.29623 0.30138 0.31427 0.31965 0.32352 0.33101 0.33526 0.34375 0.34979 0.35370 0.36407 0.36482 0.37788 0.38068 0.38542 0.38755 0.39610 0.40347 0.41272 0.41717 0.43681 0.43904 0.45657 0.46481 0.47555 0.48959 0.49105 0.49596 0.50910 0.51830 0.53971 0.55634 0.58183 0.58700 0.60262 0.61002 0.61689 0.63416 0.64677 0.65473 0.68404 0.69260 0.70954 0.75115 0.75931 0.77818 0.78166 0.79839 0.80665 0.82585 0.84882 0.87213 0.88052 0.88717 0.90771 0.92718 0.95082 0.95889 0.97061 0.98213 1.00052 1.01682 1.02920 1.03717 1.08189 1.09400 1.10145 1.11241 1.12388 1.14993 1.15308 1.17495 1.18214 1.18484 1.20826 1.21954 1.24408 1.26778 1.29044 1.30548 1.35647 1.39780 1.44626 1.57385 1.65722 1.72642 5.86792 5.89933 5.90229 8.80693 22.26100 22.41568 22.48852 22.50840 22.54802 22.57340 22.59825 22.63604 22.64163 22.65316 22.65872 22.67332 22.75566 31.47384 31.52910 41.53000 41.57792 217.70981 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 Cl O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.043894 -0.284406 -0.228186 -0.186654 -0.410179 0.317737 -0.559536 -0.711659 -0.767711 -0.695132 0.191688 0.154175 0.125774 0.341247 -0.305381 -0.388635 -0.138657 -0.205479 0.276247 0.287312 0.215947 0.209511 0.278147 0.210100 0.263082 0.231943 0.277492 0.207518 0.205825 0.329506 0.297806 0.241992 0.262458 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 Cl O O N N C C C C C C C C C C C C C -0.043894 -0.284406 -0.228186 -0.186654 -0.080673 0.317737 0.004023 -0.008053 -0.062586 -0.004297 0.191688 0.154175 0.125774 0.341247 -0.007574 -0.146643 -0.138657 0.056978 0.00000 -7.96301391e-02 8.48068583e-01 -4.86586396e-01 2.47678956e+02 -1.39853730e+01 1.74474269e+02 2.77324301e+00 3.93663003e+00 1.00263943e+02 -7.9991 -2.1866 -0.0021 -0.0015 0.0012 9.3793 39.1905 52.6301 64.1097 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.0347 52.5811 64.1006 97.3892 130.7905 158.3878 169.1161 191.2199 219.8381 237.8803 247.4098 292.0612 304.2701 307.8203 316.5558 338.6231 357.5742 368.0907 387.0015 419.9462 440.4662 448.1614 466.9861 475.4371 517.2277 528.2140 555.9090 576.6234 641.4263 670.6753 683.0636 697.6387 748.2247 760.2902 787.2806 816.6318 837.6654 862.3034 903.4697 910.3037 918.9124 928.0177 948.8770 957.0947 974.0800 1030.2099 1036.3111 1076.6246 1093.7966 1128.0221 1163.4920 1189.8208 1219.3112 1229.0921 1239.0550 1255.4419 1257.0573 1302.0220 1337.9516 1345.1724 1373.0196 1374.0057 1382.9524 1389.4603 1408.1607 1441.6193 1450.3207 1457.8254 1468.2628 1469.6352 1479.0472 1489.7497 1494.9936 1509.5905 1554.6285 1575.1137 1604.7221 1639.9044 2979.7656 2984.2224 2990.7480 3007.1040 3072.4213 3077.2693 3080.6676 3090.5315 3115.7343 3118.7830 3134.5193 3154.8346 3174.3639 3176.4932 3505.0314 4.1504 3.9731 9.3850 4.3811 7.1064 7.5062 5.4002 1.4223 3.1014 2.0715 1.2289 5.3264 6.7216 3.8627 3.8068 1.0686 5.9721 2.8721 3.6040 2.9648 2.6495 4.5266 3.8554 3.2273 3.6161 3.6495 3.0366 3.7071 5.8130 5.3368 1.9664 3.6698 4.8619 4.1984 5.0511 1.5961 3.3262 3.9982 3.8766 1.6028 1.7099 1.6392 1.3581 1.1998 2.3381 1.4382 1.3971 2.3943 2.8551 1.8860 2.4805 1.8280 2.2615 2.8884 2.1091 2.8628 1.5230 2.6809 1.6932 2.7218 1.5184 1.9493 1.3660 3.5245 1.2189 2.5124 1.0487 1.0916 2.0480 1.2461 1.0492 1.0607 1.0520 1.0821 6.4916 7.7766 6.9511 5.5050 1.0366 1.0366 1.0372 1.0709 1.0997 1.0991 1.1000 1.0992 1.0990 1.0987 1.0900 1.0917 1.0924 1.0957 1.0758 0.0037 0.0065 0.0227 0.0245 0.0716 0.1109 0.0910 0.0306 0.0883 0.0691 0.0443 0.2677 0.3666 0.2156 0.2248 0.0722 0.4499 0.2293 0.3180 0.3081 0.3029 0.5357 0.4954 0.4298 0.5700 0.5999 0.5529 0.7262 1.4091 1.4143 0.5406 1.0523 1.6037 1.4299 1.8446 0.6271 1.3751 1.7516 1.8644 0.7825 0.8507 0.8317 0.7205 0.6475 1.3071 0.8993 0.8840 1.6352 2.0126 1.4140 1.9784 1.5247 1.9810 2.5709 1.9078 2.6585 1.4179 2.6777 1.7858 2.9018 1.6865 2.1683 1.5393 4.0090 1.4240 3.0764 1.2997 1.3669 2.6013 1.5857 1.3523 1.3870 1.3853 1.4529 9.2440 11.3675 10.5463 8.7225 5.4229 5.4388 5.4661 5.7054 6.1161 6.1323 6.1507 6.1858 6.2857 6.2966 6.3101 6.4021 6.4857 6.5141 7.7868 0.9408 1.6564 1.3422 2.6661 1.1057 4.2463 0.1626 0.1565 2.7811 0.9601 0.4133 2.0476 2.2711 1.6891 2.8899 0.0413 4.4254 5.2920 6.9376 0.6166 3.6822 7.9595 18.2964 2.9087 7.9540 17.2768 17.6419 2.7080 2.4903 9.5233 55.6533 43.8790 10.7418 5.5978 4.6734 57.5783 11.0603 28.5673 6.2365 11.3062 0.6704 3.5808 1.2527 0.6793 21.1116 1.3149 0.8134 12.6793 16.2169 61.6210 9.8271 224.2490 15.2026 8.4319 28.6249 7.1763 11.4063 2.3060 22.4623 71.2622 78.2697 82.7014 39.4756 71.2713 20.8175 35.6151 0.7626 17.7064 153.5639 19.7966 1.9864 22.5532 13.9836 28.9881 128.2485 55.0196 7.2420 480.3185 12.0572 41.0125 27.3203 17.8155 1.0143 39.7569 34.5777 46.8918 1.1496 10.5128 7.7893 2.2214 1.5788 4.9114 29.4388 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.01 0.11 0.03 -0.07 -0.19 0.01 0.04 -0.09 -0.02 0.01 0.01 -0.01 0.00 -0.07 0.00 0.00 0.06 -0.05 -0.01 -0.02 0.13 -0.15 0.06 -0.03 0.09 0.26 -0.10 0.08 -0.07 0.01 -0.03 -0.09 0.00 -0.01 -0.06 -0.01 0.01 -0.06 -0.01 0.00 -0.05 0.01 0.00 -0.02 -0.02 0.00 -0.02 0.01 0.00 0.03 -0.01 0.01 0.03 -0.08 -0.03 0.02 -0.08 -0.03 -0.05 0.19 -0.20 0.15 0.13 -0.15 0.09 0.15 -0.20 -0.07 -0.16 0.16 0.27 0.07 0.06 0.32 0.00 0.11 0.35 -0.07 0.03 -0.21 -0.08 0.07 -0.03 -0.20 0.19 -0.07 0.01 0.02 -0.10 0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.01 0.01 0.06 0.04 0.06 -0.02 0.00 -0.06 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