Gaussian 09 GINC-KIMIK2030 CBGUSER 000272290 EM64L-G09RevD.01 14-Mar-2018 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 221.5981999999999 0 1 AuxInfo=1/0/N:10,8,9,15,13,16,5,6,12,11,14,4,7,1,3,2/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:32ClONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s4;s2s3;s5;s6;s8s9;s7;s11;s11;s1s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27863.inp" -scrdir="/scratch/" chk=000272290.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 000272290 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 35 16 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 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 14 3 7 4 7 5 6 17 8 18 19 9 20 21 11 22 10 23 24 10 25 26 27 28 12 13 14 29 15 30 16 16 31 32 1.7277 1.4549 1.4598 1.4989 1.4916 1.5432 1.5424 1.1213 1.533 1.1084 1.1068 1.5342 1.1046 1.1092 1.4898 1.0997 1.535 1.1066 1.107 1.5351 1.1071 1.1066 1.1058 1.1074 1.4033 1.4025 1.3951 1.0889 1.3982 1.0944 1.3973 1.3981 1.0903 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 4 3 3 3 5 5 6 4 4 4 8 8 18 4 4 4 9 9 20 2 2 3 3 11 5 5 5 10 10 23 6 6 6 10 10 25 8 8 8 9 9 27 7 7 12 11 11 14 11 11 15 1 1 12 13 13 16 14 14 15 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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 4 7 5 6 17 6 17 17 8 18 19 18 19 19 9 20 21 20 21 21 11 22 11 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 12 13 13 14 29 29 15 30 30 12 16 16 16 31 31 15 32 32 111.486 117.4057 106.6798 108.6777 111.741 111.1627 108.8689 109.6915 110.3752 109.8634 109.85 110.3216 110.582 105.7509 110.2441 110.6872 109.7329 110.1674 109.8632 106.0632 117.4815 113.3905 117.413 120.6239 116.2161 111.3633 109.6129 109.9883 109.9107 109.8965 105.9244 111.3587 109.9752 109.6358 109.8149 109.8914 106.0249 111.3227 109.9765 109.6698 109.9394 109.7083 106.0881 119.0596 120.5786 120.3617 118.2495 121.2752 120.4749 120.0939 119.0251 120.8806 118.735 118.8736 122.3914 120.3737 119.8437 119.7825 118.5293 120.6313 120.8394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2 2 2 7 7 7 4 4 3 3 3 6 6 6 17 17 17 3 3 3 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 3 3 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 13 13 7 7 12 12 11 11 29 29 11 11 30 30 1 1 12 12 13 13 31 31 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 4 4 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 6 17 5 6 17 11 22 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 12 13 12 13 12 13 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 14 29 14 29 15 30 15 30 1 16 1 16 16 31 16 31 15 32 15 32 14 32 14 32 98.7289 -141.3296 -20.1493 164.3705 -75.6879 45.4923 152.8955 0.6064 175.1741 53.2982 -62.6324 56.8485 -65.0274 179.042 -64.0923 174.0317 58.1012 -174.0126 63.843 -52.8794 -56.899 -179.0434 64.2342 63.5572 -58.5872 -175.3096 -55.8623 -177.705 66.2197 65.7427 -56.1 -172.1753 -177.624 60.5333 -55.542 56.0631 -65.9034 177.894 178.5137 56.5472 -59.6554 -64.9923 173.0412 56.8385 164.7284 -15.2215 -127.8012 52.2489 25.7092 -154.2408 55.458 177.559 -66.1414 177.1278 -60.7712 55.5284 -66.6772 55.4238 171.7234 -55.5817 -177.7042 65.9953 66.4776 -55.6448 -171.9454 -177.2642 60.6133 -55.6872 -179.8586 0.3408 0.0914 -179.7092 179.7222 -0.5159 -0.2271 179.5348 -179.9492 0.0962 -0.1469 179.8984 0.1773 -179.9647 -179.5801 0.2779 179.9004 -0.0328 -0.145 179.9218 0.0058 179.9389 -179.8522 0.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 8778 NPrTT= 43748 LenC2= 7700 LenP2D= 25117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.41D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00452 0.00483 0.00495 0.00582 0.01590 0.01844 0.01915 0.02045 0.02083 0.02102 0.02109 0.02115 0.02122 0.02133 0.02162 0.02977 0.03687 0.03917 0.04023 0.04313 0.04679 0.04780 0.04821 0.05264 0.05423 0.05511 0.05617 0.05977 0.06415 0.07919 0.08015 0.08049 0.08096 0.08157 0.08324 0.08448 0.10217 0.12015 0.12036 0.14003 0.14828 0.15706 0.15948 0.16002 0.16008 0.16014 0.17141 0.18088 0.20915 0.21946 0.22493 0.23512 0.23990 0.25002 0.25164 0.25790 0.27020 0.27348 0.27739 0.28040 0.28834 0.28918 0.29425 0.31480 0.31885 0.32638 0.32752 0.32797 0.32888 0.32916 0.32942 0.32960 0.32968 0.33014 0.33067 0.33220 0.33701 0.34170 0.34321 0.34506 0.34802 0.34889 0.35112 0.41692 0.41952 0.45385 0.45980 0.46181 0.49404 RFO step: Lambda=-2.37294800D-07. 1 2 0.00053251 0.00000032 0.00000022 0.00000019 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 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.45062 3.01322 2.81712 2.83963 2.80742 2.91239 2.92828 2.10566 2.92419 2.09402 2.08919 2.92768 2.09294 2.09341 2.81797 2.08602 2.92453 2.09099 2.09728 2.92420 2.09700 2.09144 2.09179 2.09654 2.67672 2.67996 2.65865 2.06990 2.66344 2.06704 2.65913 2.67693 2.06930 2.06702 1.90264 1.98864 1.90630 1.86558 1.93000 1.94600 1.90620 1.90971 1.93546 1.89279 1.90661 1.91822 1.93719 1.87195 1.92781 1.92682 1.89671 1.92582 1.91441 1.87118 2.06350 1.97448 2.06927 2.04058 2.01704 1.94258 1.91405 1.91052 1.92630 1.90670 1.86187 1.94604 1.90934 1.90950 1.90603 1.92716 1.86389 1.93921 1.92474 1.90632 1.92041 1.90586 1.86570 2.08432 2.10377 2.09503 2.07489 2.10939 2.09891 2.09211 2.07261 2.11847 2.07383 2.07839 2.13097 2.10677 2.09756 2.07886 2.06659 2.10330 2.11329 1.44304 -2.73246 -0.65514 2.53096 -1.64454 0.43278 2.65389 0.10860 3.04105 0.93329 -1.10163 0.98320 -1.12456 3.12371 -1.12941 3.04601 1.01110 -3.06224 1.08619 -0.96137 -0.98005 -3.11480 1.12083 1.13051 -1.00424 -3.05180 -0.97114 -3.10774 1.13839 1.12150 -1.01510 -3.05216 -3.09382 1.05277 -0.98429 0.96953 -1.14060 3.10638 3.10486 0.99474 -1.04147 -1.12072 3.05234 1.01614 2.37298 -0.75661 -2.60063 0.55296 -0.04753 3.10606 0.96283 3.09704 -1.14072 3.09234 -1.05663 0.98879 -1.14893 0.98528 3.03070 -0.96596 -3.10268 1.13787 1.14610 -0.99062 -3.03326 -3.09263 1.05383 -0.98881 -3.13522 0.00558 -0.00556 3.13524 3.13250 -0.00925 0.00298 -3.13877 -3.13854 0.00438 0.00383 -3.13643 0.00095 -3.14100 -3.14047 0.00076 -3.14078 -0.00170 -0.00052 3.13855 -0.00218 -3.14124 3.13977 0.00071 0.00018 0.00000 0.00010 0.00008 0.00008 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00001 -0.00006 -0.00003 -0.00003 0.00000 -0.00006 0.00002 0.00000 -0.00002 -0.00006 0.00005 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 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-0.00014 -0.00023 0.00008 0.00000 -0.00005 0.00009 0.00000 -0.00005 0.00022 0.00014 0.00009 0.00000 -0.00009 -0.00013 -0.00001 -0.00010 -0.00014 -0.00004 -0.00013 -0.00017 -0.00015 -0.00005 -0.00001 0.00000 0.00010 0.00014 -0.00005 0.00005 0.00009 0.00113 0.00074 0.00088 0.00049 0.00170 0.00131 0.00004 0.00014 0.00009 0.00010 0.00020 0.00015 0.00010 0.00020 0.00014 0.00004 0.00004 -0.00003 -0.00007 -0.00008 -0.00014 -0.00001 -0.00002 -0.00008 -0.00041 -0.00058 -0.00002 -0.00019 0.00033 0.00053 -0.00006 0.00014 -0.00028 0.00010 -0.00011 0.00027 0.00006 0.00016 -0.00014 -0.00004 0.00028 0.00025 -0.00010 -0.00013 0.00002 0.00004 -0.00008 -0.00006 3.45149 3.01296 2.81771 2.83998 2.80762 2.91240 2.92819 2.10563 2.92421 2.09401 2.08916 2.92770 2.09293 2.09337 2.81763 2.08598 2.92456 2.09100 2.09726 2.92433 2.09697 2.09144 2.09178 2.09651 2.67687 2.67995 2.65849 2.06982 2.66341 2.06704 2.65901 2.67698 2.06930 2.06697 1.90230 1.98879 1.90630 1.86547 1.92986 1.94611 1.90617 1.90986 1.93543 1.89285 1.90664 1.91810 1.93722 1.87198 1.92784 1.92693 1.89667 1.92581 1.91431 1.87119 2.06355 1.97388 2.06947 2.04056 2.01735 1.94254 1.91408 1.91054 1.92638 1.90661 1.86188 1.94603 1.90927 1.90948 1.90599 1.92728 1.86390 1.93924 1.92468 1.90626 1.92050 1.90584 1.86572 2.08433 2.10378 2.09501 2.07463 2.10946 2.09910 2.09220 2.07257 2.11841 2.07366 2.07814 2.13139 2.10676 2.09757 2.07886 2.06637 2.10342 2.11340 1.44269 -2.73274 -0.65537 2.53081 -1.64462 0.43275 2.65442 0.10818 3.04096 0.93333 -1.10168 0.98318 -1.12446 3.12372 -1.12968 3.04587 1.01087 -3.06216 1.08620 -0.96141 -0.97996 -3.11479 1.12078 1.13074 -1.00409 -3.05170 -0.97114 -3.10783 1.13826 1.12149 -1.01520 -3.05230 -3.09386 1.05264 -0.98446 0.96938 -1.14065 3.10637 3.10487 0.99484 -1.04133 -1.12076 3.05240 1.01623 2.37411 -0.75587 -2.59975 0.55345 -0.04582 3.10738 0.96287 3.09718 -1.14063 3.09244 -1.05644 0.98894 -1.14884 0.98547 3.03085 -0.96591 -3.10264 1.13784 1.14603 -0.99070 -3.03341 -3.09264 1.05382 -0.98889 -3.13563 0.00500 -0.00558 3.13505 3.13283 -0.00872 0.00292 -3.13864 -3.13882 0.00448 0.00373 -3.13615 0.00102 -3.14084 -3.14061 0.00072 -3.14050 -0.00145 -0.00062 3.13843 -0.00217 -3.14120 3.13968 0.00065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000025 0.002583 0.000532 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.899729e-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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 14 3 7 4 7 5 6 17 8 18 19 9 20 21 11 22 10 23 24 10 25 26 27 28 12 13 14 29 15 30 16 16 31 32 1.826 1.5945 1.4908 1.5027 1.4856 1.5412 1.5496 1.1143 1.5474 1.1081 1.1056 1.5493 1.1075 1.1078 1.4912 1.1039 1.5476 1.1065 1.1098 1.5474 1.1097 1.1067 1.1069 1.1094 1.4165 1.4182 1.4069 1.0953 1.4094 1.0938 1.4072 1.4166 1.095 1.0938 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 4 3 3 3 5 5 6 4 4 4 8 8 18 4 4 4 9 9 20 2 2 3 3 11 5 5 5 10 10 23 6 6 6 10 10 25 8 8 8 9 9 27 7 7 12 11 11 14 11 11 15 1 1 12 13 13 16 14 14 15 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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 4 7 5 6 17 6 17 17 8 18 19 18 19 19 9 20 21 20 21 21 11 22 11 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 12 13 13 14 29 29 15 30 30 12 16 16 16 31 31 15 32 32 109.0131 113.9407 109.2227 106.8897 110.5807 111.4976 109.217 109.4182 110.8936 108.4487 109.2407 109.9057 110.9931 107.255 110.4554 110.3985 108.6736 110.3413 109.6874 107.2108 118.23 113.1294 118.5605 116.9166 115.5677 111.3017 109.667 109.4645 110.3691 109.2461 106.6774 111.4998 109.397 109.4063 109.2073 110.4181 106.7931 111.1083 110.2796 109.2241 110.0313 109.1976 106.897 119.4228 120.5374 120.0363 118.8823 120.8591 120.2586 119.8689 118.7515 121.3795 118.8216 119.0827 122.0957 120.7091 120.1812 119.1097 118.407 120.5103 121.0825 -DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2 2 2 7 7 7 4 4 3 3 3 6 6 6 17 17 17 3 3 3 5 5 5 17 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 2 2 3 3 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 13 13 7 7 12 12 11 11 29 29 11 11 30 30 1 1 12 12 13 13 31 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 4 4 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 6 17 5 6 17 11 22 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 12 13 12 13 12 13 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 14 29 14 29 15 30 15 30 1 16 1 16 16 31 16 31 15 32 15 32 14 32 14 82.6801 -156.5585 -37.5366 145.0133 -94.2253 24.7966 152.0566 6.2221 174.2391 53.4734 -63.1185 56.3331 -64.4326 178.9755 -64.7106 174.5237 57.9318 -175.4535 62.2343 -55.0822 -56.1525 -178.4648 64.2188 64.7737 -57.5385 -174.855 -55.6424 -178.0605 65.2248 64.2572 -58.1608 -174.8756 -177.2628 60.3191 -56.3956 55.5498 -65.3515 177.9826 177.8956 56.9943 -59.6716 -64.2123 174.8864 58.2205 135.9618 -43.3508 -149.0051 31.6823 -2.723 177.9643 55.1661 177.4473 -65.3584 177.1782 -60.5406 56.6537 -65.8291 56.4522 173.6464 -55.3453 -177.7705 65.1949 65.6668 -56.7584 -173.793 -177.1947 60.3802 -56.6545 -179.635 0.3198 -0.3188 179.6359 179.4792 -0.53 0.1708 -179.8384 -179.8253 0.2509 0.2196 -179.7041 0.0546 -179.9661 -179.936 0.0434 -179.9533 -0.0977 -0.0297 179.8259 -0.1251 -179.9798 179.8954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 221.5981999999999 AuxInfo=1/0/N:10,8,9,15,13,16,5,6,12,11,14,4,7,1,3,2/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:32ClONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s4;s2s3;s5;s6;s8s9;s7;s11;s11;s1s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.459054 0.000000 6.289750 1.454883 0.000000 7.320683 2.441471 1.498879 0.000000 8.583941 3.278618 2.440438 1.543156 0.000000 7.019318 3.665496 2.471118 1.542417 2.545380 0.000000 5.183147 1.459846 1.491643 2.555358 3.823275 3.179822 0.000000 9.724908 4.616107 3.811143 2.525647 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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 H 1S 2S 18 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|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 0.74381 1.22405 0.97429 1.01004 1.08629 0.92641 1.79847 1.79453 1.79605 0.22732 0.22790 0.22761 0.87290 0.82000 0.84104 0.85196 0.78784 0.81015 1.13273 0.85880 0.98318 0.97849 1.20387 0.92634 1.18511 0.37628 0.25596 0.34831 1.16015 0.82970 0.91226 0.92625 0.93680 0.77136 1.09370 0.08135 0.09435 0.27338 1.17441 0.81402 0.73846 0.56006 0.77703 0.90314 0.90285 -0.03646 0.09521 0.12376 1.17428 0.81418 0.72380 0.62742 0.86467 0.92705 0.87594 0.08129 0.22142 0.14024 1.17427 0.81422 0.72312 0.62748 0.88629 0.86452 0.91887 0.11665 0.11211 0.20894 1.17439 0.81392 0.77064 0.60562 0.89410 0.76169 0.90883 0.06774 0.08614 0.15070 1.17427 0.81426 0.72283 0.61683 0.87526 0.87476 0.91572 0.11796 0.10114 0.18961 1.17428 0.81425 0.72295 0.62180 0.85607 0.91963 0.88836 0.06365 0.19518 0.14245 1.17428 0.81428 0.72372 0.61708 0.90535 0.87545 0.88285 0.15911 0.11061 0.12907 1.17435 0.81393 0.76164 0.37374 0.88805 0.83966 0.88753 -0.13581 0.02224 -0.12513 1.17432 0.81398 0.74816 0.53700 0.89654 0.84535 0.89953 0.07246 0.18488 0.22951 1.17435 0.81403 0.75261 0.55897 0.91367 0.83938 0.87617 0.06872 0.21863 0.14426 1.17438 0.81396 0.75501 0.60217 0.91126 0.81893 0.86742 0.02066 0.12060 0.04313 1.17439 0.81412 0.75726 0.50674 0.91173 0.82258 0.88604 0.01112 0.14452 0.17429 1.17436 0.81408 0.75388 0.51153 0.93180 0.83490 0.86272 0.17295 0.13341 0.04233 0.50969 0.26890 0.51064 0.27274 0.51375 0.26630 0.51744 0.27675 0.51057 0.27185 0.51430 0.25110 0.51520 0.27843 0.51450 0.28760 0.51442 0.28866 0.51505 0.28011 0.51577 0.28148 0.51380 0.28986 0.51465 0.22468 0.51020 0.21628 0.51720 0.24602 0.51390 0.22810 1.7604 0.6990 0.3467 1.9256 -95.5747 -108.1171 -99.3195 4.2913 7.3705 0.4618 5.4290 -7.1133 1.6843 4.2913 7.3705 0.4618 66.9960 -12.6641 -95.0385 28.6335 -22.1508 -69.5374 24.6922 -13.4503 -37.6089 -1.0676 -6554.2284 -905.0208 -778.4128 198.5561 590.9072 175.1661 -216.0754 441.9924 -217.9207 -1298.7657 -1262.4202 -270.3428 -77.3903 154.7827 67.8352 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 0 221.5981999999999 AuxInfo=1/0/N:10,8,9,15,13,16,5,6,12,11,14,4,7,1,3,2/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:32ClONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s4;s2s3;s5;s6;s8s9;s7;s11;s11;s1s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.474402 0.000000 6.552726 1.594529 0.000000 7.557643 2.522245 1.502667 0.000000 8.953166 3.198443 2.481567 1.541171 0.000000 7.602038 3.832134 2.451980 1.549580 2.554750 0.000000 5.297154 1.490755 1.485620 2.505364 3.745200 3.297047 0.000000 10.086244 4.579177 3.857650 2.543759 1.547412 2.989659 4.993808 0.000000 8.909619 5.040588 3.837228 2.545468 2.982922 1.549264 4.666141 2.552340 0.000000 10.130811 5.417775 4.324430 2.980011 2.555284 2.559686 5.441661 1.547595 1.547422 0.000000 4.110337 2.559115 2.559106 3.829670 5.024063 4.324046 1.491204 6.342913 5.804153 6.663518 0.000000 2.791153 3.733881 3.791977 4.844924 6.192292 5.124535 2.511039 7.384230 6.515126 7.580758 1.416461 0.000000 4.631873 3.064693 3.003377 4.473440 5.385093 4.978490 2.526649 6.832783 6.517410 7.186162 1.418174 2.455315 0.000000 1.825992 4.897618 4.945555 6.114681 7.408880 6.299200 3.795453 8.656835 7.729234 8.800040 2.431219 1.406897 2.805885 0.000000 4.109545 4.423988 4.387979 5.836977 6.764954 6.191244 3.816339 8.204441 7.738963 8.474077 2.447165 2.829109 1.409433 2.425556 0.000000 2.795031 5.204132 5.213991 6.558594 7.682077 6.783805 4.330295 9.043676 8.295168 9.221931 2.839146 2.462361 2.456088 1.407152 1.416568 0.000000 7.505020 2.587163 2.162584 1.114266 2.178822 2.188805 2.568318 2.819214 2.823112 3.388050 4.029024 4.846444 4.927169 6.212470 6.282788 6.848039 0.000000 9.146523 3.596702 2.653016 2.164253 1.108110 2.815255 4.104146 2.188610 3.386550 2.836238 5.161740 6.422912 5.252266 7.513323 6.561542 7.601335 3.084670 0.000000 9.123285 2.877853 2.743096 2.172650 1.105551 3.506435 3.829054 2.200566 3.985917 3.520785 5.122639 6.332945 5.436842 7.548143 6.830388 7.789419 2.488675 1.782393 0.000000 6.741011 3.999884 2.716906 2.196406 3.515943 1.107536 3.071081 3.995231 2.195396 3.520862 3.909850 4.443768 4.752488 5.597409 5.851633 6.230705 2.515717 3.822177 4.346458 0.000000 7.794513 4.190167 2.630747 2.174307 2.818641 1.107783 3.693737 3.392304 2.187183 2.837649 4.469322 5.375700 4.828920 6.394713 5.957366 6.671419 3.094659 2.625568 3.817272 1.783220 0.000000 5.287937 2.175708 2.215938 2.627147 4.020410 3.277800 1.103874 5.013442 4.438814 5.387699 2.205235 2.674575 3.484393 4.076892 4.651063 4.904604 2.270660 4.597288 4.154540 2.857769 3.950174 0.000000 11.053936 5.274167 4.656629 3.500813 2.184340 3.991452 5.877301 1.106504 3.514457 2.193508 7.195718 8.317229 7.549341 9.560161 8.915196 9.852125 3.825205 2.510471 2.539539 5.040470 4.214202 5.991571 0.000000 10.137895 4.678663 4.220704 2.826792 2.184204 3.408881 5.101483 1.109833 2.836816 2.181536 6.545217 7.471161 7.212345 8.813607 8.604742 9.339795 2.646765 3.101149 2.513198 4.237348 4.080261 4.914747 1.777901 0.000000 8.908954 5.148238 4.198648 2.825658 3.399547 2.184847 4.763434 2.834755 1.109687 2.180770 5.997291 6.569344 6.898072 7.858215 8.139131 8.580427 2.648121 4.072655 4.224670 2.508522 3.099511 4.295607 3.845678 2.668185 0.000000 9.165168 5.949624 4.627738 3.503030 3.985392 2.182778 5.397544 3.515110 1.106741 2.194159 6.371512 6.966764 7.056835 8.088651 8.173201 8.653909 3.830012 4.208969 5.031824 2.524371 2.505140 5.159186 4.360347 3.847862 1.779308 0.000000 11.036779 6.401532 5.384618 3.981532 3.516319 3.518119 6.430182 2.192681 2.189346 1.106927 7.685710 8.537843 8.266884 9.779941 9.554213 10.261671 4.207624 3.849415 4.366049 4.360246 3.847634 6.268419 2.541731 2.500027 2.497306 2.537639 0.000000 10.368907 5.743170 4.498055 3.397711 2.835897 2.838828 5.767497 2.180959 2.180462 1.109442 6.844730 7.841063 7.170509 8.961294 8.395706 9.233608 4.076160 2.666699 3.848943 3.847449 2.667036 5.892935 2.501942 3.093499 3.092742 2.502245 1.780458 0.000000 2.913410 4.019213 4.111054 4.879809 6.320816 5.102263 2.734469 7.354801 6.338296 7.512364 2.190382 1.095345 3.453462 2.175363 3.924381 3.449215 4.661941 6.711434 6.484483 4.307302 5.549421 2.432103 8.350517 7.298973 6.220295 6.778488 8.385737 7.907199 0.000000 5.725490 2.801263 2.673771 4.161955 4.793787 4.802206 2.721544 6.299706 6.306133 6.752312 2.167952 3.437341 1.093830 3.899542 2.188261 3.454433 4.769053 4.521930 4.790398 4.823397 4.537463 3.808236 6.898482 6.781519 6.785478 6.908518 7.852527 6.648339 4.346928 0.000000 4.966360 5.108630 5.049404 6.522565 7.282133 6.883014 4.700621 8.756296 8.428173 9.042830 3.441708 3.924118 2.176558 3.416602 1.095028 2.171406 7.073124 6.938728 7.319880 6.648995 6.512765 5.618711 9.375233 9.246842 8.920195 8.846572 10.140240 8.853748 5.019359 2.529537 0.000000 2.923982 6.270227 6.282062 7.632601 8.739181 7.801210 5.424034 10.106387 9.308441 10.248684 3.932921 3.449509 3.451374 2.177011 2.191577 1.093821 7.937717 8.610746 8.848311 7.223629 7.634943 5.977200 10.902894 10.423789 9.613312 9.612714 11.289004 10.218223 4.345422 4.367151 2.514070 0.000000 1.1439928 0.1735841 0.1622244 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= 190 190 191 191 191 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 43748 LenC2= 7662 LenP2D= 24951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.82D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1093.68332513061 -1093.75044039317 -0.067115262560 -1093.97233213155 -0.221891738383 -1093.97064872841 0.001683403144 -1093.98922106514 -0.018572336729 -1093.99220486105 -0.002983795914 -1093.99228548139 -0.000080620338 -1093.99229939445 -0.000013913057 -1093.99241066796 -0.000111273514 -1093.99241041513 0.000000252827 -1093.99241095567 -0.000000540541 -1093.99241103560 -0.000000079923 -1093.99241105242 -0.000000016823 -1093.99241105320 -0.000000000776 -1093.99241105324 -0.000000000047 -1093.99241105326 -0.000000000018 -1093.99241105 16 1.090199499315e+03 -4.852190835004e+03 1.526130785729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.92604538e-01 2.75004975e-01 1.36384394e-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 17 8 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 1 -0.022707873 0.029246962 0.027014037 -0.013002150 -0.061855601 0.007526909 0.013278361 0.047539752 -0.013436821 0.001672643 0.001518857 -0.000633588 -0.001916552 -0.005006066 -0.001465178 -0.004049566 0.001112371 -0.000023938 -0.005813133 0.005391348 0.003446517 0.006636577 -0.002761750 -0.005426371 0.002328282 0.007289387 0.003801760 0.006693536 0.002669147 -0.000308362 0.011568525 -0.001665561 0.005449522 0.002400275 -0.002292099 0.000889189 0.006116625 -0.007548712 -0.009489855 0.010588703 -0.013386391 -0.013243106 -0.001641670 -0.004842360 -0.008048597 -0.006686289 0.000871525 -0.002783914 -0.004280691 0.002396063 -0.002013404 -0.001129507 0.001881464 0.002732473 -0.000489860 -0.000606611 0.001415863 -0.001326461 -0.000999179 0.002096604 0.000737421 -0.001863037 -0.001212422 0.004266986 0.003023690 -0.000639371 0.000269729 -0.000262841 -0.000516102 -0.000085564 -0.000407797 0.002139942 0.000337693 -0.002084557 0.000504709 -0.000234613 0.000688781 0.000319173 0.001114123 0.000207101 0.000526252 -0.001680138 0.000272272 -0.000954885 0.001615284 0.001405168 0.003594056 0.000263454 -0.000150579 0.000976668 -0.001887800 -0.001004271 -0.002421563 -0.002956353 0.001223523 0.000183803 0.061855601 0.010316025 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1094.00867679891 -1094.00870871950 -0.000031920585 -1094.00870481845 0.000003901050 -1094.00870908189 -0.000004263446 -1094.00870923433 -0.000000152433 -1094.00870924013 -0.000000005798 -1094.00870924119 -0.000000001062 -1094.00870924124 -0.000000000055 -1094.00870924124 0.000000000007 -1094.00870924 9 1.089506552273e+03 -4.819458269499e+03 1.510183125777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|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 0.74383 1.22402 0.97460 1.01038 1.08767 0.92979 1.79625 1.80055 1.79074 0.22784 0.22800 0.22825 0.84025 0.88976 0.77025 0.84030 0.94375 0.73776 1.13287 0.85873 0.99314 0.97902 1.20770 0.86958 1.17404 0.39813 0.27584 0.36637 1.16030 0.82962 0.91760 0.95681 0.94123 0.71418 1.09153 0.08220 0.14312 0.26169 1.17441 0.81401 0.73883 0.56245 0.78282 0.89054 0.90720 -0.04796 0.06086 0.17536 1.17428 0.81420 0.72358 0.63181 0.85520 0.92131 0.88891 0.06647 0.20479 0.15305 1.17429 0.81421 0.72285 0.63400 0.88245 0.85056 0.92616 0.12957 0.09826 0.20568 1.17444 0.81388 0.76762 0.62347 0.89910 0.74468 0.90321 0.07798 0.07398 0.14575 1.17430 0.81427 0.72263 0.62553 0.87169 0.86744 0.91536 0.11999 0.08812 0.19594 1.17430 0.81426 0.72308 0.62746 0.84632 0.91333 0.89243 0.05788 0.18211 0.15933 1.17430 0.81429 0.72326 0.62636 0.89729 0.86201 0.89401 0.14787 0.08341 0.16606 1.17437 0.81397 0.76058 0.38722 0.89013 0.79379 0.91898 -0.15116 0.17195 -0.27471 1.17436 0.81400 0.75003 0.54755 0.89544 0.78904 0.93909 0.05937 0.22105 0.20416 1.17438 0.81402 0.75396 0.57198 0.91989 0.76577 0.92752 0.07416 0.21707 0.14006 1.17451 0.81397 0.75028 0.64533 0.87993 0.82112 0.83141 -0.00761 0.22119 -0.04402 1.17441 0.81414 0.75671 0.52118 0.90916 0.76699 0.92883 -0.01231 0.21708 0.13087 1.17440 0.81410 0.75524 0.52793 0.93890 0.78299 0.88960 0.17108 0.21306 -0.03691 0.51443 0.27610 0.51099 0.28354 0.51284 0.25907 0.51490 0.27801 0.51073 0.27382 0.51468 0.26810 0.51465 0.27886 0.51327 0.29247 0.51337 0.29245 0.51446 0.27950 0.51489 0.28216 0.51297 0.29359 0.51115 0.23101 0.51024 0.21294 0.51452 0.25050 0.51120 0.23043 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 Cl O 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 H -0.063989 -0.255416 -0.098266 -0.058516 -0.433603 -0.438048 -0.224111 -0.395275 -0.390511 -0.388858 0.514883 -0.394092 -0.358814 -0.086093 -0.207052 -0.230402 0.209468 0.205462 0.228089 0.207094 0.215448 0.217221 0.206483 0.194258 0.194186 0.206039 0.202958 0.193448 0.257835 0.276811 0.234987 0.258373 0.00000 8.39499661e-01 6.12936374e-01 -8.08128049e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1338 1.5579 -0.2054 2.6500 -96.9500 -109.7670 -99.7841 2.2123 9.5438 -0.8949 5.2170 -7.5999 2.3830 2.2123 9.5438 -0.8949 96.7493 25.3885 -124.3883 35.2277 0.7590 -88.5394 33.8862 -1.6157 -42.0660 2.4970 -6988.6972 -686.1852 -1015.0720 10.0667 837.9391 22.8610 -128.6941 667.2490 -130.0488 -1328.6144 -1398.3006 -286.5705 -51.7999 209.4364 15.3892 0 -1094.0087092 6.981E-9 6.054E-5 3.8786942,-5.6503638,1.7716696,1.6447962,7.0955729,-0.665305 C01 [X(C13H16Cl1N1O1)] 0.8394997 0.6129364 -0.0808128 @ -0.000105720 0.000035593 0.000139110 0.000083531 -0.000081589 -0.000034853 -0.000046827 0.000038255 -0.000065829 0.000102088 -0.000013385 0.000018929 -0.000015849 -0.000006117 -0.000004313 -0.000029276 -0.000010769 0.000014365 -0.000207488 0.000155463 0.000072658 0.000007921 0.000000588 -0.000016009 -0.000006345 0.000004279 0.000015685 0.000006137 -0.000002212 0.000003661 0.000077144 -0.000067054 -0.000044576 -0.000075703 0.000051812 0.000137224 -0.000022912 0.000025708 0.000022359 0.000221061 -0.000102239 -0.000284933 0.000053317 -0.000002663 -0.000020501 -0.000093805 0.000039079 0.000089003 0.000002424 -0.000013060 -0.000015523 0.000013312 0.000007616 -0.000003642 0.000000964 0.000010554 -0.000017111 0.000005603 -0.000002491 0.000004215 0.000007811 0.000000340 0.000018431 0.000017302 -0.000047632 -0.000020616 0.000004481 -0.000000486 -0.000004993 0.000000031 0.000003636 -0.000011922 -0.000004594 -0.000008839 -0.000003203 -0.000006764 -0.000002131 0.000023866 0.000003139 -0.000011568 -0.000001043 0.000001753 0.000000383 0.000018570 -0.000005601 -0.000025581 -0.000026622 -0.000008737 0.000008757 -0.000008647 0.000002292 0.000013194 0.000000950 0.000019311 0.000002558 0.000005309 221.5981999999999 AuxInfo=1/0/N:10,8,9,15,13,16,5,6,12,11,14,4,7,1,3,2/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:32ClONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s4;s2s3;s5;s6;s8s9;s7;s11;s11;s1s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000272290 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H16ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.5981999999999 0 1 AuxInfo=1/0/N:10,8,9,15,13,16,5,6,12,11,14,4,7,1,3,2/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:32ClONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s4;s2s3;s5;s6;s8s9;s7;s11;s11;s1s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28494.inp" -scrdir="/scratch/" chk=000272290-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 000272290 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 35 16 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 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000483 0.000093 0.094483 0.029664 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.560956e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1125.7598719571 200 460 200 63 63 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 32 32 32 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 0 221.5981999999999 AuxInfo=1/0/N:10,8,9,15,13,16,5,6,12,11,14,4,7,1,3,2/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:32ClONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s4;s2s3;s5;s6;s8s9;s7;s11;s11;s1s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.474402 0.000000 6.552727 1.594528 0.000000 7.557643 2.522244 1.502666 0.000000 8.953166 3.198443 2.481566 1.541171 0.000000 7.602038 3.832133 2.451979 1.549579 2.554750 0.000000 5.297153 1.490755 1.485621 2.505364 3.745201 3.297047 0.000000 10.086245 4.579177 3.857651 2.543760 1.547412 2.989659 4.993809 0.000000 8.909619 5.040588 3.837229 2.545468 2.982922 1.549265 4.666141 2.552341 0.000000 10.130812 5.417775 4.324430 2.980012 2.555284 2.559686 5.441661 1.547596 1.547422 0.000000 4.110337 2.559115 2.559107 3.829670 5.024063 4.324046 1.491204 6.342914 5.804154 6.663519 0.000000 2.791153 3.733880 3.791976 4.844924 6.192292 5.124534 2.511038 7.384230 6.515126 7.580759 1.416460 0.000000 4.631874 3.064693 3.003377 4.473439 5.385092 4.978489 2.526649 6.832783 6.517410 7.186163 1.418174 2.455315 0.000000 1.825991 4.897619 4.945555 6.114681 7.408880 6.299200 3.795453 8.656836 7.729234 8.800041 2.431219 1.406897 2.805886 0.000000 4.109546 4.423988 4.387979 5.836976 6.764953 6.191243 3.816338 8.204441 7.738963 8.474077 2.447165 2.829109 1.409433 2.425557 0.000000 2.795031 5.204131 5.213991 6.558594 7.682076 6.783805 4.330295 9.043676 8.295168 9.221931 2.839146 2.462360 2.456088 1.407153 1.416568 0.000000 7.505020 2.587163 2.162583 1.114266 2.178822 2.188805 2.568318 2.819215 2.823112 3.388050 4.029024 4.846444 4.927169 6.212470 6.282788 6.848039 0.000000 9.146523 3.596702 2.653015 2.164253 1.108110 2.815255 4.104146 2.188610 3.386550 2.836238 5.161740 6.422912 5.252265 7.513323 6.561542 7.601335 3.084670 0.000000 9.123285 2.877854 2.743096 2.172651 1.105551 3.506436 3.829055 2.200566 3.985917 3.520785 5.122640 6.332946 5.436843 7.548144 6.830388 7.789419 2.488676 1.782393 0.000000 6.741010 3.999883 2.716906 2.196406 3.515943 1.107536 3.071081 3.995232 2.195396 3.520862 3.909850 4.443768 4.752488 5.597409 5.851632 6.230704 2.515716 3.822176 4.346458 0.000000 7.794513 4.190167 2.630746 2.174306 2.818641 1.107782 3.693737 3.392304 2.187183 2.837649 4.469322 5.375700 4.828919 6.394712 5.957365 6.671419 3.094658 2.625568 3.817273 1.783220 0.000000 5.287937 2.175707 2.215939 2.627147 4.020410 3.277800 1.103873 5.013443 4.438814 5.387700 2.205235 2.674575 3.484392 4.076892 4.651062 4.904603 2.270660 4.597288 4.154541 2.857769 3.950174 0.000000 11.053936 5.274167 4.656628 3.500813 2.184340 3.991452 5.877302 1.106503 3.514457 2.193508 7.195718 8.317229 7.549341 9.560161 8.915196 9.852124 3.825204 2.510471 2.539538 5.040470 4.214203 5.991571 0.000000 10.137895 4.678663 4.220704 2.826793 2.184204 3.408881 5.101483 1.109833 2.836816 2.181536 6.545218 7.471161 7.212345 8.813607 8.604741 9.339794 2.646765 3.101148 2.513198 4.237348 4.080261 4.914747 1.777901 0.000000 8.908954 5.148237 4.198648 2.825658 3.399547 2.184848 4.763434 2.834756 1.109688 2.180771 5.997291 6.569344 6.898072 7.858215 8.139131 8.580427 2.648121 4.072655 4.224670 2.508523 3.099512 4.295607 3.845678 2.668185 0.000000 9.165168 5.949623 4.627739 3.503030 3.985392 2.182779 5.397545 3.515110 1.106741 2.194158 6.371513 6.966764 7.056835 8.088652 8.173201 8.653910 3.830011 4.208968 5.031825 2.524371 2.505141 5.159186 4.360346 3.847862 1.779309 0.000000 11.036780 6.401532 5.384619 3.981533 3.516319 3.518120 6.430183 2.192681 2.189347 1.106927 7.685711 8.537843 8.266884 9.779942 9.554213 10.261671 4.207624 3.849415 4.366050 4.360247 3.847635 6.268420 2.541731 2.500027 2.497306 2.537639 0.000000 10.368907 5.743169 4.498055 3.397711 2.835897 2.838828 5.767497 2.180959 2.180462 1.109441 6.844730 7.841062 7.170509 8.961294 8.395705 9.233607 4.076159 2.666699 3.848943 3.847449 2.667036 5.892935 2.501942 3.093499 3.092742 2.502244 1.780458 0.000000 2.913409 4.019213 4.111055 4.879809 6.320817 5.102263 2.734469 7.354802 6.338297 7.512365 2.190383 1.095345 3.453462 2.175363 3.924381 3.449215 4.661942 6.711434 6.484484 4.307302 5.549421 2.432103 8.350517 7.298974 6.220295 6.778488 8.385737 7.907199 0.000000 5.725490 2.801263 2.673771 4.161954 4.793787 4.802206 2.721543 6.299707 6.306134 6.752312 2.167951 3.437340 1.093829 3.899542 2.188260 3.454433 4.769053 4.521930 4.790398 4.823397 4.537463 3.808235 6.898483 6.781519 6.785478 6.908518 7.852527 6.648340 4.346928 0.000000 4.966361 5.108630 5.049404 6.522565 7.282133 6.883013 4.700621 8.756296 8.428174 9.042831 3.441708 3.924118 2.176558 3.416603 1.095029 2.171406 7.073125 6.938729 7.319881 6.648995 6.512765 5.618711 9.375233 9.246842 8.920196 8.846573 10.140240 8.853748 5.019359 2.529538 0.000000 2.923982 6.270227 6.282062 7.632600 8.739181 7.801210 5.424034 10.106388 9.308441 10.248685 3.932921 3.449510 3.451374 2.177011 2.191577 1.093821 7.937717 8.610746 8.848312 7.223629 7.634943 5.977200 10.902894 10.423789 9.613312 9.612715 11.289005 10.218223 4.345423 4.367151 2.514070 0.000000 C13H16ClNO 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 0 221.5981999999999 AuxInfo=1/0/N:10,8,9,15,13,16,5,6,12,11,14,4,7,1,3,2/E:(2,3)(7,8)/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:32ClONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s4;s2s3;s5;s6;s8s9;s7;s11;s11;s1s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1439927 0.1735841 0.1622244 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= 8778 NPrTT= 43748 LenC2= 7662 LenP2D= 24951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 8.82D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1093.71895366866 -1093.76835085425 -0.049397185590 -1093.96158512730 -0.193234273046 -1093.91197550941 0.049609617894 -1094.00286050729 -0.090884997880 -1094.00821713250 -0.005356625218 -1094.00852927714 -0.000312144636 -1094.00859741520 -0.000068138059 -1094.00860270901 -0.000005293808 -1094.00863940646 -0.000036697455 -1094.00863967720 -0.000000270741 -1094.00863956256 0.000000114646 -1094.00863991941 -0.000000356857 -1094.00863997031 -0.000000050899 -1094.00863997202 -0.000000001711 -1094.00863997224 -0.000000000211 -1094.00863997221 0.000000000026 -1094.00863997222 -0.000000000007 -1094.00863997 18 1.089506745057e+03 -4.819458238456e+03 1.510182981470e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084754. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.72D-15 1.01D-09 XBig12= 3.07D+02 9.41D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.72D-15 1.01D-09 XBig12= 6.86D+01 1.88D+00. 96 vectors produced by pass 2 Test12= 8.72D-15 1.01D-09 XBig12= 3.21D-01 1.30D-01. 96 vectors produced by pass 3 Test12= 8.72D-15 1.01D-09 XBig12= 2.58D-04 2.30D-03. 62 vectors produced by pass 4 Test12= 8.72D-15 1.01D-09 XBig12= 4.41D-08 1.98D-05. 4 vectors produced by pass 5 Test12= 8.72D-15 1.01D-09 XBig12= 3.67D-12 2.37D-07. 3 vectors produced by pass 6 Test12= 8.72D-15 1.01D-09 XBig12= 1.45D-15 5.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 453 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.645 11.993 142.300 6.949 -14.696 113.118 335.074 37.961 270.539 15.331 -39.224 218.562 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1817.800S 2018-03-14T20:27:01.000+01:00 -100.70614 -18.79485 -14.05572 -9.99001 -9.97418 -9.93701 -9.93410 -9.92982 -9.92769 -9.92405 -9.91727 -9.90373 -9.90012 -9.89521 -9.89468 -9.89265 -9.18517 -7.01092 -6.99720 -6.99688 -0.99696 -0.81627 -0.78261 -0.76833 -0.72680 -0.71132 -0.67739 -0.67468 -0.64900 -0.61037 -0.56404 -0.55459 -0.54381 -0.52074 -0.50264 -0.47674 -0.46110 -0.43420 -0.42694 -0.41719 -0.40334 -0.39645 -0.39163 -0.38992 -0.37702 -0.36525 -0.35586 -0.34014 -0.33895 -0.33629 -0.32536 -0.31538 -0.30871 -0.30450 -0.29144 -0.28311 -0.27568 -0.27223 -0.26502 -0.26174 -0.23979 -0.22580 -0.20536 -0.06831 -0.05313 -0.04563 -0.01907 0.03712 0.07499 0.08365 0.09402 0.09673 0.10074 0.10714 0.11136 0.11879 0.12857 0.13187 0.13344 0.14049 0.14678 0.16068 0.16719 0.17088 0.18122 0.18607 0.19082 0.19771 0.20448 0.20686 0.21575 0.21630 0.22416 0.22948 0.23688 0.24193 0.24528 0.26560 0.28449 0.28585 0.30097 0.30312 0.30690 0.31502 0.32088 0.32830 0.33471 0.33856 0.34887 0.35507 0.36080 0.36233 0.36806 0.37291 0.38581 0.39101 0.39314 0.40202 0.40885 0.42216 0.42310 0.43931 0.44895 0.46175 0.46828 0.47743 0.48649 0.49426 0.51381 0.51891 0.53038 0.56645 0.57800 0.60589 0.62010 0.62654 0.64581 0.66121 0.69020 0.69218 0.69873 0.72435 0.74461 0.76111 0.76524 0.79252 0.81293 0.83870 0.84432 0.87488 0.88572 0.91037 0.92366 0.95292 0.95701 0.96949 0.97875 1.00562 1.01590 1.03174 1.04425 1.07080 1.10127 1.10782 1.11406 1.14394 1.15282 1.17777 1.18030 1.19422 1.20485 1.23921 1.28310 1.29433 1.36846 1.40612 1.43384 1.44837 1.53620 1.69208 5.87247 5.90417 5.90693 8.80531 22.27659 22.46045 22.49000 22.53299 22.57787 22.59835 22.60390 22.63818 22.66431 22.66732 22.67836 22.68567 22.76255 31.49478 41.49397 217.70708 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 Cl O 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 H -0.063983 -0.255435 -0.098298 -0.058506 -0.433662 -0.437860 -0.224008 -0.395293 -0.390555 -0.388803 0.514866 -0.394072 -0.358755 -0.086197 -0.207078 -0.230370 0.209447 0.205449 0.228098 0.207055 0.215398 0.217175 0.206506 0.194237 0.194177 0.206053 0.202945 0.193402 0.257841 0.276844 0.235001 0.258380 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 Cl O N C C C C C C C C C C C C C -0.063983 -0.255435 -0.098298 0.150940 -0.000115 -0.015407 -0.006833 0.005451 0.009675 0.007544 0.514866 -0.136231 -0.081911 -0.086197 0.027923 0.028011 0.00000 -8.27652419e-01 4.80512353e-01 4.13696388e-01 2.23645194e+02 1.19929025e+01 1.42299738e+02 6.94944947e+00 -1.46961321e+01 1.13117523e+02 -27.0197 -12.9693 -0.0026 -0.0025 -0.0015 4.0300 14.4915 43.1525 48.3137 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.5743 42.8918 47.6457 87.1659 116.7971 163.4858 182.2367 192.9388 216.4682 254.2249 290.7790 330.8340 356.6016 385.8307 405.9161 423.6212 437.1432 463.0126 472.7986 517.8434 590.9481 617.7746 665.7135 689.7443 710.9740 776.6531 787.2225 795.3814 807.6375 842.2626 855.9841 887.5003 889.5681 896.1450 916.2873 919.4306 941.2048 982.6373 984.9139 1028.4123 1046.5741 1051.9954 1070.3476 1078.3250 1090.9306 1094.6762 1108.8621 1150.9608 1154.0975 1175.5095 1191.5311 1234.3212 1240.6459 1252.1303 1260.2206 1287.0114 1296.8217 1311.9653 1326.0279 1334.3916 1340.0372 1341.1313 1350.5271 1366.8510 1389.2782 1438.8454 1461.9824 1463.8042 1464.1117 1470.4870 1472.0553 1479.1277 1580.7888 1611.4286 2925.2725 2969.4600 2970.4865 2971.8293 2981.6883 2988.1106 3032.2020 3034.0477 3035.2188 3040.3535 3047.6265 3059.0483 3145.1987 3148.1641 3169.6021 3179.3783 4.5529 4.7954 3.9940 4.6231 3.5582 6.9656 5.3970 4.8090 1.8694 3.0186 5.1511 2.2582 7.2451 4.3263 4.1161 3.1825 3.1752 3.2679 2.9501 2.2196 4.2344 6.4146 8.3899 2.3703 6.0787 2.8096 1.4446 2.4107 1.9638 2.0170 4.3968 1.5914 1.6583 1.6863 1.4190 1.8271 2.7741 1.3556 5.8133 3.1930 1.9387 1.1301 2.1044 1.4497 1.3499 1.4840 2.5495 2.9010 2.4369 1.0853 1.6122 1.6394 1.4069 1.2945 1.2709 1.2192 1.4795 1.3109 1.4276 1.3938 1.4623 1.5446 1.6304 1.6945 4.7269 2.2374 1.0857 1.0881 1.0902 2.6578 1.0829 1.0951 6.4635 6.6495 1.0831 1.0634 1.0663 1.0601 1.0603 1.0623 1.0969 1.0957 1.0888 1.1010 1.1025 1.1022 1.0878 1.0924 1.0928 1.0988 0.0007 0.0052 0.0053 0.0207 0.0286 0.1097 0.1056 0.1055 0.0516 0.1149 0.2566 0.1456 0.5428 0.3795 0.3996 0.3365 0.3575 0.4128 0.3885 0.3507 0.8712 1.4424 2.1907 0.6644 1.8104 0.9985 0.5275 0.8985 0.7547 0.8431 1.8981 0.7385 0.7732 0.7979 0.7020 0.9100 1.4479 0.7712 3.3226 1.9897 1.2511 0.7369 1.4205 0.9932 0.9465 1.0478 1.8470 2.2642 1.9123 0.8836 1.3486 1.4716 1.2759 1.1958 1.1892 1.1898 1.4660 1.3294 1.4790 1.4623 1.5472 1.6369 1.7521 1.8652 5.3753 2.7291 1.3672 1.3736 1.3769 3.3861 1.3825 1.4116 9.5163 10.1733 5.4606 5.5247 5.5434 5.5163 5.5540 5.5882 5.9419 5.9428 5.9100 5.9962 6.0333 6.0769 6.3398 6.3787 6.4685 6.5441 0.2305 1.5508 0.5515 1.9993 0.8133 5.0220 0.2613 0.5673 0.2908 1.1497 4.0322 0.2698 3.9614 4.2652 3.1782 0.3714 2.9843 10.3978 3.9990 1.2130 3.2182 17.0556 32.2762 25.2679 17.1180 74.9376 0.0350 3.8597 8.1531 7.6381 13.9709 10.6160 2.5734 14.3461 0.1983 1.2651 1.2409 0.4645 4.0476 14.3551 1.1668 0.1027 17.5128 0.6766 1.8344 7.5334 0.0689 1.8699 2.2242 2.4538 0.5085 34.2761 5.2067 0.9564 1.9230 3.6237 17.7021 1.0369 2.7984 1.0941 10.2689 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