Gaussian 09 GINC-KIMIK2031 CBGUSER 000182137 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 221.5981999999999 0 1 AuxInfo=1/0/N:13,15,16,7,6,12,14,9,5,10,11,8,4,1,3,2/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:32ClO1NCCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s2s4;s7s8;s4;s1s10;s10;s3;s11;s12;s14s15;s5;s5;s6;s6;s7;s7;s9;s9;s3;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9586.inp" -scrdir="/scratch/" chk=000182137.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 000182137 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 11 8 4 13 25 5 8 10 6 17 18 7 19 20 9 21 22 9 23 24 11 12 14 15 26 27 28 29 16 30 16 31 32 1.726 1.208 1.4911 1.4836 1.0321 1.5556 1.5636 1.5252 1.5343 1.1067 1.1079 1.5343 1.1088 1.107 1.5337 1.1069 1.1085 1.5111 1.1083 1.1086 1.4046 1.4044 1.3973 1.3975 1.0908 1.1054 1.0996 1.1024 1.3968 1.0903 1.3981 1.0891 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 13 3 3 3 5 5 8 4 4 4 6 6 17 5 5 5 7 7 19 6 6 6 9 9 21 2 2 4 7 7 7 8 8 23 4 4 11 1 1 10 10 10 15 3 3 3 27 27 28 11 11 16 12 12 16 14 14 15 3 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 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 13 25 25 5 8 10 8 10 10 6 17 18 17 18 18 7 19 20 19 20 20 9 21 22 21 22 22 4 9 9 8 23 24 23 24 24 11 12 12 10 14 14 15 26 26 27 28 29 28 29 29 16 30 30 16 31 31 15 32 32 115.8198 110.539 110.4216 115.3161 108.242 104.815 103.2198 112.9073 112.4762 112.228 110.2061 109.0044 109.5433 110.0034 105.6442 112.1897 109.808 109.509 109.5008 109.7181 105.9214 111.2549 110.0811 110.1471 109.6652 109.6722 105.8785 121.5126 123.2199 114.8803 108.4869 110.8857 110.8811 110.6435 110.0622 105.881 121.8019 120.8793 117.2165 120.103 117.5001 122.3968 121.1534 119.7349 119.1105 107.4177 115.3364 110.0987 108.0783 106.7084 108.836 119.1637 120.2703 120.5641 120.3626 119.7379 119.8984 119.6979 119.9825 120.3185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 25 25 25 4 4 4 25 25 25 3 3 3 8 8 8 10 10 10 3 3 5 5 10 10 3 3 5 5 8 8 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 2 2 2 4 4 4 4 4 12 12 4 4 11 11 1 1 10 10 10 10 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 4 4 4 4 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 8 10 5 8 10 27 28 29 27 28 29 6 17 18 6 17 18 6 17 18 2 9 2 9 2 9 11 12 11 12 11 12 7 19 20 7 19 20 7 19 20 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 1 14 1 14 15 26 15 26 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 32 -36.1887 -151.1675 88.5976 90.3391 -24.6397 -144.8746 -170.9594 68.4846 -55.1325 62.4537 -58.1023 178.2805 -175.7414 61.882 -53.6284 -57.9122 179.7112 64.2008 63.7961 -58.5804 -174.0908 11.7471 -175.1767 -110.9312 62.1451 127.0704 -59.8534 79.4648 -96.7556 -154.2397 29.5399 -37.912 145.8675 57.6397 -64.3729 179.7184 -179.6086 58.3789 -57.5298 -63.9033 174.0842 58.1754 -53.2846 -175.0645 68.5494 68.9029 -52.8771 -169.2631 -175.2442 62.9759 -53.4102 53.4097 -68.2892 174.3857 175.4312 53.7323 -63.5929 -68.6999 169.6012 52.2761 111.5188 -126.634 -9.9614 -61.4248 60.4224 177.095 2.8377 -177.3247 179.1902 -0.9722 177.4923 -2.1057 1.1041 -178.4939 -179.894 -0.3838 0.2644 179.7745 -0.5461 179.8248 179.0544 -0.5748 0.3389 179.947 -179.1697 0.4383 -0.2006 -179.8073 179.4279 -0.1788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8281 LenP2D= 27698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.07D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00502 0.00531 0.00546 0.00719 0.01055 0.01212 0.01623 0.01807 0.02069 0.02103 0.02113 0.02120 0.02126 0.02131 0.02141 0.02657 0.02829 0.03714 0.04095 0.04518 0.04803 0.04944 0.05564 0.05812 0.06055 0.06331 0.06658 0.07247 0.07323 0.08015 0.08059 0.08227 0.08430 0.08658 0.09387 0.10079 0.12147 0.13545 0.14063 0.15751 0.15812 0.15936 0.16001 0.16006 0.16024 0.16109 0.16249 0.17113 0.21537 0.21758 0.22092 0.22250 0.23912 0.24653 0.25280 0.25555 0.26640 0.27689 0.28018 0.28602 0.28764 0.30848 0.31620 0.32554 0.32749 0.32762 0.32834 0.32868 0.32929 0.32938 0.33067 0.33099 0.33350 0.33553 0.33819 0.34076 0.34764 0.34933 0.34985 0.35084 0.40466 0.42207 0.42591 0.44259 0.45725 0.45818 0.48052 0.52121 0.91536 RFO step: Lambda=-8.13179914D-07. 1 2 3 0.00190645 0.00000198 0.00000000 0.00000208 0.00000141 0.00000141 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D86 D87 D88 D89 D90 3.45603 2.38179 2.75824 2.75686 1.93781 3.00237 2.95125 2.92748 2.92460 2.09061 2.09448 2.92244 2.09145 2.09259 2.95431 2.08999 2.09343 2.86874 2.08859 2.08355 2.68326 2.68767 2.65963 2.66779 2.06741 2.08717 2.10996 2.09310 2.66979 2.06733 2.66606 2.06975 2.06926 2.11652 1.96951 2.07125 1.97895 1.87959 1.89730 1.75418 1.96108 1.98998 1.98869 1.91584 1.85087 1.93615 1.91328 1.85219 1.94589 1.92004 1.90997 1.90716 1.91457 1.86443 1.93362 1.93390 1.91724 1.91056 1.89559 1.87152 2.09869 2.14185 2.02174 1.87768 1.90744 1.93775 1.93132 1.90587 1.90391 2.14724 2.11442 2.01574 2.10726 2.02409 2.15183 2.13841 2.07801 2.06675 1.90194 2.00727 1.92913 1.87514 1.86782 1.87697 2.08484 2.08993 2.10839 2.09437 2.08972 2.09909 2.08105 2.09144 2.11068 -0.93547 -2.86009 1.25904 1.68040 -0.24422 -2.40828 -3.00012 1.17704 -0.95218 0.69669 -1.40935 2.74462 -3.01805 1.08173 -0.91199 -1.01716 3.08262 1.08889 1.10508 -1.07832 -3.07205 0.26473 -3.08927 -1.81002 1.11917 2.37153 -0.98247 1.27775 -1.74316 -2.80056 0.46170 -0.81914 2.44313 1.00480 -1.11390 3.12599 -3.10582 1.05867 -0.98464 -1.06598 3.09851 1.05521 -0.91395 -3.03814 1.18037 1.21222 -0.91197 -2.97665 -3.03247 1.12653 -0.93814 0.94215 -1.15567 3.02659 3.07998 0.98216 -1.11877 -1.16506 3.02030 0.91937 1.79159 -2.40895 -0.31306 -1.13181 0.95083 3.04672 0.09358 -3.04403 3.12078 -0.01683 3.03693 -0.09759 0.00739 -3.12713 -3.12386 0.01074 0.01393 -3.13466 0.00472 -3.13656 3.13929 -0.00200 -0.00077 3.13637 -3.13529 0.00185 -0.00816 3.13794 3.13312 -0.00397 -0.00002 -0.00005 -0.00006 -0.00001 -0.00008 -0.00019 -0.00003 -0.00004 0.00007 -0.00001 0.00004 -0.00003 -0.00006 -0.00003 -0.00022 -0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00019 -0.00005 -0.00008 -0.00009 0.00004 -0.00002 -0.00008 0.00000 -0.00010 -0.00001 0.00001 -0.00003 -0.00004 -0.00007 0.00000 0.00006 0.00003 0.00002 -0.00009 -0.00004 0.00000 0.00009 0.00003 -0.00001 0.00005 0.00000 -0.00007 0.00000 -0.00004 0.00001 0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00000 0.00005 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00013 -0.00016 0.00003 -0.00002 -0.00005 0.00006 -0.00004 0.00000 0.00004 0.00000 -0.00001 -0.00005 0.00001 0.00003 0.00002 -0.00006 0.00001 0.00005 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00005 0.00000 0.00002 -0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00010 0.00009 0.00007 -0.00004 -0.00001 -0.00006 -0.00003 -0.00008 -0.00005 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00004 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00005 0.00002 0.00001 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00006 0.00004 0.00005 0.00003 0.00003 -0.00007 -0.00007 0.00003 0.00001 -0.00001 -0.00005 -0.00002 0.00000 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1.93380 1.93352 1.91729 1.91026 1.89596 1.87160 2.09865 2.14176 2.02227 1.87848 1.90773 1.93773 1.93077 1.90552 1.90372 2.14762 2.11398 2.01580 2.10739 2.02396 2.15183 2.13840 2.07804 2.06673 1.90195 2.00712 1.92900 1.87525 1.86799 1.87699 2.08487 2.08972 2.10858 2.09432 2.08957 2.09930 2.08104 2.09130 2.11085 -0.93627 -2.86163 1.25743 1.68210 -0.24326 -2.40739 -3.00057 1.17652 -0.95251 0.69373 -1.41235 2.74180 -3.01749 1.08219 -0.91131 -1.01620 3.08348 1.08998 1.10694 -1.07656 -3.07006 0.26032 -3.09163 -1.81438 1.11686 2.36647 -0.98548 1.27814 -1.74285 -2.80123 0.46097 -0.81861 2.44359 1.00478 -1.11393 3.12582 -3.10562 1.05885 -0.98458 -1.06651 3.09796 1.05454 -0.91410 -3.03777 1.18084 1.21204 -0.91163 -2.97621 -3.03266 1.12686 -0.93772 0.94169 -1.15612 3.02619 3.07895 0.98115 -1.11973 -1.16595 3.01944 0.91856 1.79577 -2.40424 -0.30914 -1.12974 0.95343 3.04853 0.09381 -3.04388 3.12104 -0.01664 3.03678 -0.09809 0.00715 -3.12772 -3.12378 0.01108 0.01408 -3.13425 0.00466 -3.13606 3.13957 -0.00115 -0.00123 3.13652 -3.13601 0.00174 -0.00775 3.13774 3.13297 -0.00473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000045 0.007833 0.001906 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.493194e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 11 8 4 13 25 5 8 10 6 17 18 7 19 20 9 21 22 9 23 24 11 12 14 15 26 27 28 29 16 30 16 31 32 1.8289 1.2604 1.4596 1.4589 1.0254 1.5888 1.5617 1.5492 1.5476 1.1063 1.1084 1.5465 1.1067 1.1074 1.5634 1.106 1.1078 1.5181 1.1052 1.1026 1.4199 1.4223 1.4074 1.4117 1.094 1.1045 1.1165 1.1076 1.4128 1.094 1.4108 1.0953 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 13 3 3 3 5 5 8 4 4 4 6 6 17 5 5 5 7 7 19 6 6 6 9 9 21 2 2 4 7 7 7 8 8 23 4 4 11 1 1 10 10 10 15 3 3 3 27 27 28 11 11 16 12 12 16 14 14 15 3 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 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 13 25 25 5 8 10 8 10 10 6 17 18 17 18 18 7 19 20 19 20 20 9 21 22 21 22 22 4 9 9 8 23 24 23 24 24 11 12 12 10 14 14 15 26 26 27 28 29 28 29 29 16 30 30 16 31 31 15 32 32 121.2676 112.8447 118.6741 113.3852 107.6926 108.7072 100.507 112.3617 114.0175 113.9435 109.7696 106.0468 110.9331 109.6226 106.1229 111.4911 110.0104 109.4332 109.2723 109.6967 106.8239 110.7881 110.8041 109.8496 109.4673 108.6092 107.2299 120.2459 122.719 115.837 107.5829 109.2883 111.0246 110.6565 109.1981 109.0857 123.0276 121.1475 115.4933 120.7374 115.9715 123.2907 122.5218 119.061 118.416 108.9732 115.0081 110.5312 107.4377 107.0183 107.5423 119.4526 119.7443 120.8019 119.9988 119.7322 120.269 119.2357 119.8308 120.9331 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-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 = -0.0001|-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 = 0.0|-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 13 13 13 25 25 25 4 4 4 25 25 25 3 3 3 8 8 8 10 10 10 3 3 5 5 10 10 3 3 5 5 8 8 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 2 2 2 4 4 4 4 4 12 12 4 4 11 11 1 1 10 10 10 10 26 26 11 11 30 30 12 12 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 4 4 4 4 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 8 10 5 8 10 27 28 29 27 28 29 6 17 18 6 17 18 6 17 18 2 9 2 9 2 9 11 12 11 12 11 12 7 19 20 7 19 20 7 19 20 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 1 14 1 14 15 26 15 26 16 30 16 30 16 31 16 31 15 32 15 32 14 32 14 -53.5985 -163.8709 72.1375 96.2796 -13.9928 -137.9844 -171.894 67.4393 -54.5559 39.9172 -80.7496 157.2552 -172.9214 61.9788 -52.2534 -58.2789 176.6213 62.3891 63.3164 -61.7834 -176.0156 15.1677 -177.0024 -103.7063 64.1236 135.8787 -56.2913 73.2099 -99.8759 -160.4606 26.4537 -46.9332 139.981 57.571 -63.8215 179.1059 -177.9504 60.6571 -56.4155 -61.0761 177.5314 60.4588 -52.3657 -174.0728 67.6302 69.4548 -52.2522 -170.5492 -173.7476 64.5454 -53.7516 53.9812 -66.2149 173.4108 176.4697 56.2736 -64.1008 -66.7532 173.0507 52.6763 102.6508 -138.0227 -17.9369 -64.8479 54.4786 174.5645 5.3616 -174.4104 178.8075 -0.9645 174.0032 -5.5916 0.4233 -179.1716 -178.984 0.6151 0.798 -179.6029 0.2705 -179.7118 179.8679 -0.1144 -0.0442 179.7006 -179.639 0.1059 -0.4676 179.7905 179.5147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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:13,15,16,7,6,12,14,9,5,10,11,8,4,1,3,2/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:32ClO1NCCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s2s4;s7s8;s4;s1s10;s10;s3;s11;s12;s14s15;s5;s5;s6;s6;s7;s7;s9;s9;s3;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.999787 0.000000 3.406429 2.701001 0.000000 3.081144 2.424624 1.491060 0.000000 4.537737 3.312840 2.574290 1.555630 0.000000 4.930472 3.918022 3.917322 2.565163 1.534340 0.000000 4.651432 3.359588 4.396240 3.033895 2.546897 1.534349 0.000000 2.712018 1.208007 2.475448 1.563631 2.444884 2.873265 2.470903 0.000000 3.252487 2.396411 3.855086 2.591620 2.959963 2.532318 1.533698 1.511090 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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 0.74382 1.22402 0.97488 1.00864 1.08966 0.93339 1.80006 1.79039 1.79853 0.22681 0.22791 0.22726 0.89636 0.77078 0.87426 0.85148 0.68535 0.85239 1.13244 0.85920 0.97300 0.84334 1.07700 1.08755 1.24621 0.32199 0.20777 0.39541 1.15939 0.83087 0.82950 0.80741 1.15983 0.96166 0.91045 0.39091 0.20691 0.09755 1.17435 0.81378 0.72445 0.58376 0.86987 0.84848 0.85297 0.07525 -0.03673 0.02413 1.17427 0.81412 0.71983 0.66943 0.90305 0.86854 0.89725 0.21721 0.10044 0.14875 1.17426 0.81421 0.71988 0.64386 0.91528 0.88596 0.86957 0.15088 0.15223 0.07547 1.17428 0.81425 0.72334 0.62780 0.89550 0.87976 0.88846 0.16936 0.12091 0.12569 1.17461 0.81366 0.78829 0.37723 0.74806 0.85583 0.86210 0.15358 0.06348 0.11059 1.17422 0.81413 0.72370 0.64808 0.91834 0.88831 0.89158 0.18531 0.10946 0.14615 1.17435 0.81379 0.75539 0.32952 0.89033 0.86632 0.84415 -0.09192 -0.16396 -0.13012 1.17434 0.81375 0.74242 0.73509 0.92267 0.80781 0.87441 0.14789 0.05752 0.15759 1.17433 0.81399 0.75165 0.53128 0.90974 0.86691 0.86198 0.06563 0.16911 0.24253 1.17425 0.81439 0.73123 0.70651 0.93751 0.94353 0.80510 0.21078 0.24252 0.10692 1.17435 0.81402 0.75251 0.51328 0.88723 0.87622 0.86903 0.04156 0.12712 0.19305 1.17436 0.81409 0.75213 0.53050 0.90050 0.87555 0.85256 0.06762 0.18954 0.12190 1.17438 0.81413 0.75513 0.52871 0.91553 0.85869 0.84904 0.16186 0.08388 0.09651 0.51684 0.26642 0.51214 0.25570 0.51287 0.26218 0.51392 0.28127 0.51426 0.26656 0.51322 0.27206 0.50836 0.24547 0.50854 0.25744 0.49447 0.21518 0.52017 0.23713 0.51248 0.25350 0.51895 0.27167 0.51576 0.24665 0.51447 0.23063 0.51924 0.24810 0.51825 0.24460 -0.3948 4.0175 -1.1326 4.1927 -96.9644 -106.5512 -96.1702 2.4743 -3.8045 0.7144 2.9309 -6.6559 3.7251 2.4743 -3.8045 0.7144 -33.8916 25.3524 -29.3383 -13.5342 28.9805 3.0674 0.6249 0.2454 -19.7533 10.6193 -2003.3627 -1156.9795 -1208.7419 28.1051 -4.6766 44.7143 54.6480 59.5194 61.8966 -547.6055 -532.7187 -378.1929 18.5248 18.5372 14.0918 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:13,15,16,7,6,12,14,9,5,10,11,8,4,1,3,2/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:32ClO1NCCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s2s4;s7s8;s4;s1s10;s10;s3;s11;s12;s14s15;s5;s5;s6;s6;s7;s7;s9;s9;s3;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.371376 0.000000 3.465657 2.677154 0.000000 3.213430 2.451655 1.459596 0.000000 4.730072 3.257868 2.548630 1.588784 0.000000 5.221796 3.902491 3.921122 2.629674 1.547633 0.000000 4.984610 3.342931 4.389528 3.090332 2.557436 1.546491 0.000000 2.980593 1.260392 2.440278 1.561734 2.422435 2.886681 2.486461 0.000000 3.565658 2.441629 3.835051 2.609603 2.959652 2.559662 1.563354 1.518072 0.000000 2.831144 3.659593 2.445557 1.549158 2.607090 3.179346 3.771367 2.609282 3.141294 0.000000 1.828854 4.028919 3.188813 2.610345 3.929810 4.365151 4.614012 3.144355 3.575447 1.419920 0.000000 4.117781 4.939109 3.398360 2.588817 2.964105 3.341024 4.350337 3.834740 4.130923 1.422254 2.403617 0.000000 4.623456 4.072113 1.458869 2.543451 3.103381 4.600059 5.419686 3.817991 5.115557 3.154277 4.010004 3.584133 0.000000 2.753168 5.421770 4.437522 3.915940 5.079253 5.364242 5.705482 4.517879 4.738682 2.488134 1.407417 2.806707 5.002233 0.000000 4.620694 6.138508 4.588169 3.899915 4.365498 4.562242 5.497106 5.030828 5.180584 2.484896 2.793878 1.411733 4.656172 2.435847 0.000000 4.085183 6.345420 5.021266 4.427047 5.258579 5.449048 6.090592 5.313207 5.438999 2.881843 2.435611 2.444386 5.279490 1.412792 1.410818 0.000000 5.349170 4.216387 2.833990 2.221974 1.106303 2.200568 3.522431 3.418482 3.994729 2.870630 4.281353 2.758970 2.841047 5.259831 4.097901 5.187945 0.000000 5.238898 3.022205 2.702837 2.173983 1.108352 2.185338 2.808851 2.593948 3.302361 3.522031 4.747655 4.024218 3.257302 5.996043 5.434357 6.286444 1.770131 0.000000 5.120893 4.539036 4.283009 2.910038 2.189131 1.106749 2.178616 3.363511 2.870578 2.876463 3.980936 2.725197 4.886235 4.746420 3.745153 4.650792 2.546738 3.102272 0.000000 6.320936 4.744236 4.721372 3.576199 2.182146 1.107351 2.184543 3.864403 3.517964 4.175773 5.423189 4.114042 5.203547 6.366213 5.284243 6.309437 2.511290 2.518237 1.777794 0.000000 5.630363 4.307525 5.431838 4.070715 3.519339 2.197676 1.105975 3.450868 2.195387 4.491162 5.215480 4.914895 6.442947 6.142694 5.893140 6.447253 4.371228 3.841978 2.479726 2.564578 0.000000 5.570328 3.233946 4.609265 3.538039 2.866280 2.186844 1.107796 2.764040 2.185546 4.541064 5.416642 5.198248 5.631921 6.611727 6.437006 7.061442 3.853767 2.670493 3.091836 2.481733 1.782194 0.000000 3.230317 3.244784 4.147879 2.838465 3.364825 2.845892 2.192518 2.170219 1.105237 2.775396 2.975068 3.656574 5.353450 3.931082 4.480286 4.598186 4.242558 3.988019 2.714268 3.867835 2.498793 3.093891 0.000000 3.878954 2.582834 4.586589 3.540345 3.945123 3.520634 2.212815 2.149647 1.102565 4.114888 4.314281 5.184787 5.954895 5.442951 6.169847 6.283642 5.018312 4.093088 3.887163 4.361759 2.574161 2.489681 1.798365 0.000000 3.598862 2.135750 1.025447 2.084259 3.084284 4.392422 4.574586 2.412038 3.924654 3.263513 3.810379 4.354925 2.148366 5.124659 5.543880 5.872166 3.556312 2.910707 4.915489 5.167228 5.648845 4.594964 4.427707 4.467702 0.000000 5.001956 5.193638 3.575329 2.781802 2.560519 2.949797 4.252577 4.117522 4.408911 2.175159 3.403891 1.094029 3.529762 3.900497 2.158664 3.424563 2.037201 3.597669 2.427898 3.482836 4.830421 5.003549 4.121610 5.508023 4.536660 0.000000 4.975900 4.528733 2.096647 3.443978 4.137149 5.649138 6.358727 4.522141 5.928536 4.024957 4.630987 4.535434 1.104481 5.562882 5.474808 5.939317 3.920064 4.145511 5.964820 6.255123 7.408157 6.494848 6.195621 6.667634 2.407286 4.571094 0.000000 5.554037 4.467044 2.179952 2.973138 2.941301 4.455017 5.419667 4.221598 5.426237 3.781409 4.857584 3.992302 1.116545 5.861594 5.151684 5.989292 2.464477 2.898134 4.868594 4.834403 6.440102 5.508927 5.777701 6.292039 2.722349 3.622680 1.790434 0.000000 4.641752 4.766261 2.118621 2.813730 3.399028 4.742253 5.716683 4.274172 5.403697 2.854219 3.666426 2.942952 1.107622 4.406662 3.807628 4.468455 2.937184 3.856220 4.779926 5.368210 6.649284 6.113329 5.424056 6.331508 3.013189 2.961462 1.778425 1.794161 0.000000 2.837369 5.946266 5.192970 4.778126 6.047272 6.308913 6.478794 5.168264 5.352973 3.466426 2.169192 3.900468 5.822384 1.093982 3.434917 2.185329 6.297458 6.909538 5.712232 7.341306 6.866940 7.367619 4.517965 5.895085 5.758045 4.994351 6.252676 6.757575 5.272525 0.000000 5.715850 7.088130 5.427141 4.760848 4.960395 5.065853 6.155875 5.960817 6.046216 3.466953 3.889017 2.174001 5.289942 3.432913 1.095264 2.178939 4.506430 6.030661 4.183975 5.610048 6.471468 7.093525 5.358908 7.064730 6.419759 2.475568 6.116431 5.636289 4.364227 4.349039 0.000000 4.928126 7.402463 6.072382 5.521668 6.321070 6.443043 7.081080 6.379909 6.434694 3.976819 3.428190 3.442901 6.249572 2.175802 2.185788 1.095005 6.197296 7.362070 5.575453 7.259881 7.352043 8.082749 5.529965 7.236559 6.919463 4.333653 6.847681 6.961256 5.370140 2.517709 2.525781 0.000000 0.6065834 0.4347472 0.3890884 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= 198 198 198 198 198 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 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= 8253 LenP2D= 27506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.54D-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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1093.69585108343 -1093.73157144491 -0.035720361472 -1093.96977890728 -0.238207462373 -1094.00194360060 -0.032164693319 -1094.04834038785 -0.046396787254 -1094.04995029430 -0.001609906444 -1094.05011095973 -0.000160665431 -1094.05014426218 -0.000033302449 -1094.05014654141 -0.000002279234 -1094.04997568812 0.000170853288 -1094.04997654353 -0.000000855410 -1094.04997621655 0.000000326982 -1094.04997667705 -0.000000460502 -1094.04997668955 -0.000000012497 -1094.04997669060 -0.000000001045 -1094.04997669070 -0.000000000105 -1094.04997669075 -0.000000000052 -1094.04997669075 -0.000000000001 -1094.04997669 18 1.090273595793e+03 -5.150362908711e+03 1.675328736242e+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. -1.55340408e-01 1.58059211e+00 -4.45594622e-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 0.006671665 -0.038346952 0.024320337 0.039423396 -0.065626793 -0.008590153 0.011092533 0.004546970 -0.009739229 -0.001673665 -0.011482870 -0.003408240 0.000196034 0.003357929 -0.006326834 0.000458443 0.009781199 -0.001031285 0.007570308 0.010100925 0.002543020 -0.029620279 0.055354353 0.002570472 -0.000349785 -0.001734826 0.014616110 0.008139400 0.004911710 -0.000111756 -0.014596258 0.021644030 -0.010733750 0.000716435 0.003427243 -0.003847624 -0.011179939 -0.009098550 0.005848165 -0.004080318 -0.002908215 0.004099972 -0.005052109 0.007962192 -0.006267552 -0.009169331 0.003807964 0.001984506 0.001261011 -0.000936817 -0.000420398 0.000418598 -0.001797114 0.001361532 0.000581738 -0.001441758 0.000044262 0.000665446 0.000007219 -0.000269249 -0.000165201 0.000148175 0.000100893 -0.000626847 -0.001347772 -0.001018589 0.000579919 0.002010788 -0.003785931 -0.000488577 -0.001464130 -0.004257800 -0.001135342 -0.001655393 0.006299515 0.001019211 0.002347462 -0.000664489 0.000470253 0.000554741 -0.001260221 0.006429702 0.003980519 -0.003627858 -0.001076558 0.001135378 -0.000145538 -0.000520517 -0.001764844 0.002238847 -0.001999111 0.003397915 -0.002075856 -0.003960256 0.001129322 0.001554721 0.065626793 0.012315532 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1094.06768235375 -1094.06773741068 -0.000055056932 -1094.06773401615 0.000003394528 -1094.06773822886 -0.000004212708 -1094.06750604543 0.000232183429 -1094.06750666722 -0.000000621788 -1094.06750631238 0.000000354835 -1094.06750685557 -0.000000543189 -1094.06750687554 -0.000000019967 -1094.06750687596 -0.000000000422 -1094.06750687619 -0.000000000232 -1094.06750687619 0.000000000004 -1094.06750688 12 1.089500400473e+03 -5.101903273326e+03 1.651599082849e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.701416 -18.756398 -13.971203 -9.988097 -9.968293 -9.956466 -9.933595 -9.921406 -9.920034 -9.918158 -9.917291 -9.908943 -9.907815 -9.906924 -9.903470 -9.903093 -9.180497 -7.006042 -6.992780 -6.992125 -0.954173 -0.830130 -0.804035 -0.760940 -0.751522 -0.702407 -0.673546 -0.671923 -0.653057 -0.602735 -0.569756 -0.551193 -0.533526 -0.532003 -0.492999 -0.459325 -0.444178 -0.436824 -0.421234 -0.411777 -0.404965 -0.395423 -0.387262 -0.382015 -0.373575 -0.368683 -0.352774 -0.350798 -0.343951 -0.340214 -0.331518 -0.323523 -0.316087 -0.312139 -0.298589 -0.291753 -0.289145 -0.281532 -0.262675 -0.239374 -0.223253 -0.201719 -0.159027 -0.063931 -0.051723 -0.049499 -0.012843 0.073211 0.080667 0.091044 0.092221 0.102885 0.109798 0.113469 0.118447 0.127773 0.129247 0.137122 0.140131 0.142068 0.155989 0.162491 0.165308 0.172150 0.178862 0.183785 0.187998 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22.776775 31.569395 41.559700 217.809814 137.016770 29.116611 22.047802 15.955360 15.954986 15.958737 15.954650 15.954315 15.955857 15.954122 15.955382 15.958727 15.958462 15.956848 15.955458 15.957780 21.398131 20.479322 20.496910 20.497594 2.599383 1.737223 1.926886 2.247780 1.421955 1.593675 1.680169 1.744635 1.656761 1.441869 1.493766 1.567177 1.446505 1.447758 1.323085 1.261578 1.238416 1.225621 1.490974 1.339191 1.231077 1.427353 1.441211 1.363765 1.270689 1.249182 1.188180 1.625898 1.363991 1.356335 1.273850 1.408119 1.285385 1.641848 1.457646 1.297636 1.661590 1.576698 2.419595 1.233946 1.675709 2.210117 1.722151 2.066962 1.555958 1.485967 2.667268 1.625371 1.270618 1.198518 1.102507 1.338738 1.246304 1.280330 1.232692 1.267501 1.196171 1.219078 1.251241 1.240204 1.355391 1.228922 1.289339 1.313768 1.486862 1.226141 1.517675 1.182369 1.333852 1.290198 1.309339 1.454983 1.430117 1.367773 1.383599 1.412629 1.368242 1.494115 1.425404 1.473353 1.778771 1.499065 1.478055 1.637895 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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 0.024008 -0.143927 -0.354467 0.069684 -0.512897 -0.401590 -0.419360 0.052569 -0.499287 0.712138 -0.433482 -0.387165 -0.672745 -0.248373 -0.278756 -0.237842 0.216734 0.232161 0.224951 0.204816 0.219174 0.214721 0.246167 0.234012 0.290354 0.242702 0.234022 0.209382 0.237588 0.254903 0.232658 0.237146 0.00000 -9.95647 -9.93359 -9.92141 -9.92003 -9.91816 -9.91729 -9.90894 -9.90781 -9.90692 -9.90347 -9.90309 -9.18050 -7.00604 -6.99278 -6.99212 -0.95417 -0.83013 -0.80403 -0.76094 -0.75152 -0.70241 -0.67355 -0.67192 -0.65306 -0.60273 -0.56976 -0.55119 -0.53353 -0.53200 -0.49300 -0.45933 -0.44418 -0.43682 -0.42123 -0.41178 -0.40496 -0.39542 -0.38726 -0.38201 -0.37357 -0.36868 -0.35277 -0.35080 -0.34395 -0.34021 -0.33152 -0.32352 -0.31609 -0.31214 -0.29859 -0.29175 -0.28915 -0.28153 -0.26267 -0.23937 -0.22325 -0.20172 -0.15903 -0.06393 -0.05172 -0.04950 -0.01284 0.07321 0.08067 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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 0.74384 1.22400 0.97502 1.00934 1.09081 0.93229 1.80065 1.78805 1.79866 0.22721 0.22859 0.22773 0.89876 0.73457 0.87001 0.90550 0.69119 0.88940 1.13253 0.85914 0.97596 0.86749 1.07707 1.05161 1.24114 0.33692 0.24493 0.41356 1.15912 0.83124 0.80631 0.75924 1.16637 0.98620 0.95172 0.38287 0.22264 0.13368 1.17438 0.81383 0.72478 0.58449 0.85985 0.84791 0.84962 0.03362 -0.04476 0.01214 1.17432 0.81412 0.72061 0.67467 0.89704 0.86113 0.89113 0.21969 0.10394 0.16237 1.17428 0.81423 0.72062 0.64395 0.91281 0.88309 0.86597 0.15298 0.15039 0.07382 1.17432 0.81425 0.72422 0.63724 0.89181 0.86956 0.88500 0.16679 0.12340 0.12879 1.17470 0.81368 0.79159 0.38473 0.75887 0.81460 0.85176 0.12946 0.07026 0.10900 1.17425 0.81415 0.72465 0.65862 0.91908 0.87834 0.88964 0.18630 0.10822 0.13928 1.17440 0.81384 0.75305 0.39507 0.88645 0.86725 0.82472 -0.10393 -0.21136 -0.03675 1.17449 0.81374 0.73963 0.78356 0.91516 0.76780 0.84793 0.11982 0.05306 0.16228 1.17437 0.81400 0.75144 0.55293 0.90954 0.87138 0.83849 0.06693 0.16528 0.24585 1.17425 0.81445 0.72970 0.69847 0.92060 0.94566 0.81744 0.20186 0.23048 0.11431 1.17438 0.81405 0.75350 0.52517 0.88647 0.88245 0.84890 0.03595 0.11637 0.20166 1.17439 0.81411 0.75226 0.53860 0.89808 0.88284 0.83087 0.05017 0.17644 0.14755 1.17441 0.81415 0.75527 0.54171 0.91789 0.86087 0.82609 0.15526 0.06741 0.12659 0.51594 0.26699 0.51123 0.25295 0.51393 0.26464 0.51295 0.28161 0.51419 0.26565 0.51291 0.27062 0.50959 0.25022 0.50991 0.25631 0.48679 0.20120 0.51831 0.23551 0.51234 0.26227 0.51340 0.28827 0.51292 0.25225 0.51177 0.23235 0.51576 0.25284 0.51484 0.24908 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 -0.035636 -0.200348 -0.399404 0.144136 -0.519017 -0.392129 -0.415374 0.101358 -0.492528 0.637260 -0.377482 -0.390221 -0.647233 -0.238901 -0.265317 -0.239652 0.217073 0.235823 0.221435 0.205446 0.220154 0.216473 0.240191 0.233782 0.312011 0.246180 0.225390 0.198332 0.234823 0.255884 0.231408 0.236081 0.00000 -4.30862650e-01 1.63461273e+00 -4.21085835e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0951 4.1548 -1.0703 4.4280 -97.4225 -105.2716 -97.8506 3.6244 -2.4222 1.1684 2.7591 -5.0900 2.3309 3.6244 -2.4222 1.1684 -43.6501 29.3501 -21.8884 -14.1798 34.6222 6.4639 1.9514 1.3613 -19.7464 8.9809 -2140.6204 -1240.0183 -1149.5963 16.8232 -16.2310 13.2098 54.9984 55.0646 63.1419 -590.5645 -552.2530 -380.0060 15.7989 17.3467 9.3242 0 -1094.0675069 8.85E-9 8.179E-5 2.0513173,-3.7843002,1.7329828,2.6946578,-1.8008299,0.868644 C01 [X(C13H16Cl1N1O1)] -0.4308626 1.6346127 -0.4210858 @ -0.000015790 0.000001935 -0.000014645 -0.000127019 -0.000033058 0.000044625 0.000016267 -0.000040750 0.000000758 0.000163125 0.000156413 0.000033431 -0.000266776 -0.000269289 0.000084429 0.000040391 0.000113800 0.000035184 -0.000071309 -0.000237249 0.000041841 0.000107016 0.000110655 -0.000065647 0.000155314 0.000192163 -0.000118757 -0.000170681 -0.000224714 0.000083862 0.000005730 0.000208388 -0.000150333 -0.000048453 -0.000012538 -0.000043531 0.000017335 0.000056013 -0.000096823 -0.000049078 -0.000010997 -0.000000334 0.000074826 0.000013483 0.000050579 0.000045404 -0.000076923 -0.000002822 0.000005481 0.000028399 0.000020772 0.000054433 0.000059893 -0.000052172 0.000052807 -0.000018234 -0.000011219 -0.000002889 -0.000015158 0.000046165 -0.000051326 -0.000003117 -0.000019849 0.000016320 0.000017605 -0.000002246 -0.000019344 -0.000043238 0.000046540 0.000008323 -0.000007776 -0.000011790 -0.000037810 0.000074187 0.000006868 0.000041238 0.000020050 -0.000007249 0.000013105 0.000018024 0.000002536 -0.000046205 -0.000028008 0.000059264 0.000004075 0.000012242 0.000034555 0.000028698 -0.000002704 0.000009286 0.000017610 -0.000034754 -0.000010561 0.000039184 -0.000024744 0.000007285 221.5981999999999 AuxInfo=1/0/N:13,15,16,7,6,12,14,9,5,10,11,8,4,1,3,2/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:32ClO1NCCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s2s4;s7s8;s4;s1s10;s10;s3;s11;s12;s14s15;s5;s5;s6;s6;s7;s7;s9;s9;s3;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000182137 EM64L-G09RevD.01 26-Oct-2017 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:13,15,16,7,6,12,14,9,5,10,11,8,4,1,3,2/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:32ClO1NCCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s2s4;s7s8;s4;s1s10;s10;s3;s11;s12;s14s15;s5;s5;s6;s6;s7;s7;s9;s9;s3;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3474.inp" -scrdir="/scratch/" chk=000182137-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 000182137 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| 0.000443 0.000128 0.030385 0.009659 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.595662e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1266.7362632899 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:13,15,16,7,6,12,14,9,5,10,11,8,4,1,3,2/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:32ClO1NCCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s2s4;s7s8;s4;s1s10;s10;s3;s11;s12;s14s15;s5;s5;s6;s6;s7;s7;s9;s9;s3;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.371377 0.000000 3.465657 2.677155 0.000000 3.213431 2.451655 1.459595 0.000000 4.730073 3.257868 2.548629 1.588784 0.000000 5.221796 3.902492 3.921122 2.629674 1.547633 0.000000 4.984611 3.342931 4.389527 3.090331 2.557436 1.546491 0.000000 2.980594 1.260392 2.440278 1.561734 2.422435 2.886680 2.486460 0.000000 3.565658 2.441629 3.835051 2.609603 2.959653 2.559663 1.563355 1.518072 0.000000 2.831144 3.659593 2.445557 1.549158 2.607091 3.179347 3.771367 2.609282 3.141295 0.000000 1.828855 4.028919 3.188812 2.610345 3.929810 4.365151 4.614012 3.144355 3.575447 1.419919 0.000000 4.117781 4.939109 3.398359 2.588817 2.964105 3.341024 4.350336 3.834740 4.130923 1.422254 2.403616 0.000000 4.623456 4.072114 1.458869 2.543451 3.103381 4.600059 5.419686 3.817991 5.115557 3.154277 4.010004 3.584133 0.000000 2.753168 5.421771 4.437522 3.915941 5.079254 5.364243 5.705482 4.517879 4.738682 2.488134 1.407418 2.806707 5.002233 0.000000 4.620694 6.138509 4.588168 3.899916 4.365498 4.562242 5.497106 5.030828 5.180584 2.484896 2.793878 1.411734 4.656172 2.435847 0.000000 4.085183 6.345420 5.021265 4.427047 5.258579 5.449048 6.090591 5.313207 5.438999 2.881842 2.435610 2.444386 5.279490 1.412792 1.410818 0.000000 5.349171 4.216388 2.833990 2.221974 1.106303 2.200568 3.522431 3.418481 3.994730 2.870631 4.281353 2.758971 2.841047 5.259832 4.097902 5.187945 0.000000 5.238898 3.022205 2.702837 2.173982 1.108352 2.185337 2.808850 2.593947 3.302361 3.522031 4.747655 4.024218 3.257302 5.996044 5.434358 6.286444 1.770131 0.000000 5.120893 4.539036 4.283008 2.910038 2.189131 1.106748 2.178616 3.363510 2.870578 2.876463 3.980936 2.725197 4.886235 4.746420 3.745153 4.650791 2.546738 3.102271 0.000000 6.320936 4.744236 4.721372 3.576199 2.182147 1.107351 2.184543 3.864403 3.517965 4.175773 5.423189 4.114042 5.203548 6.366213 5.284243 6.309436 2.511290 2.518237 1.777794 0.000000 5.630363 4.307525 5.431838 4.070715 3.519339 2.197676 1.105976 3.450868 2.195387 4.491162 5.215480 4.914895 6.442948 6.142694 5.893140 6.447253 4.371228 3.841977 2.479726 2.564578 0.000000 5.570328 3.233946 4.609264 3.538038 2.866280 2.186844 1.107796 2.764039 2.185546 4.541064 5.416642 5.198248 5.631921 6.611726 6.437006 7.061441 3.853767 2.670493 3.091835 2.481733 1.782194 0.000000 3.230317 3.244784 4.147878 2.838465 3.364825 2.845892 2.192518 2.170219 1.105237 2.775396 2.975068 3.656573 5.353450 3.931082 4.480286 4.598186 4.242558 3.988018 2.714268 3.867835 2.498793 3.093890 0.000000 3.878954 2.582834 4.586588 3.540345 3.945123 3.520635 2.212815 2.149648 1.102565 4.114888 4.314281 5.184786 5.954894 5.442951 6.169848 6.283642 5.018312 4.093088 3.887163 4.361759 2.574161 2.489680 1.798366 0.000000 3.598862 2.135751 1.025448 2.084259 3.084284 4.392422 4.574585 2.412038 3.924654 3.263513 3.810379 4.354925 2.148366 5.124660 5.543881 5.872165 3.556312 2.910706 4.915489 5.167228 5.648845 4.594963 4.427707 4.467702 0.000000 5.001956 5.193639 3.575329 2.781802 2.560519 2.949797 4.252577 4.117522 4.408912 2.175159 3.403890 1.094029 3.529762 3.900497 2.158664 3.424562 2.037201 3.597669 2.427898 3.482836 4.830421 5.003549 4.121610 5.508024 4.536660 0.000000 4.975900 4.528733 2.096647 3.443978 4.137149 5.649138 6.358727 4.522141 5.928536 4.024956 4.630986 4.535434 1.104481 5.562882 5.474807 5.939316 3.920063 4.145511 5.964819 6.255123 7.408157 6.494847 6.195621 6.667634 2.407286 4.571093 0.000000 5.554037 4.467044 2.179953 2.973138 2.941301 4.455018 5.419667 4.221598 5.426237 3.781409 4.857584 3.992302 1.116546 5.861595 5.151685 5.989291 2.464477 2.898134 4.868594 4.834403 6.440102 5.508926 5.777701 6.292040 2.722349 3.622680 1.790434 0.000000 4.641751 4.766262 2.118621 2.813730 3.399028 4.742253 5.716682 4.274171 5.403697 2.854218 3.666425 2.942951 1.107622 4.406661 3.807628 4.468454 2.937183 3.856220 4.779925 5.368210 6.649283 6.113328 5.424055 6.331508 3.013189 2.961461 1.778425 1.794161 0.000000 2.837369 5.946266 5.192970 4.778127 6.047273 6.308914 6.478795 5.168265 5.352974 3.466426 2.169192 3.900467 5.822384 1.093982 3.434917 2.185329 6.297459 6.909538 5.712232 7.341306 6.866940 7.367619 4.517965 5.895086 5.758046 4.994351 6.252676 6.757575 5.272525 0.000000 5.715850 7.088131 5.427141 4.760848 4.960395 5.065853 6.155875 5.960817 6.046216 3.466953 3.889016 2.174001 5.289942 3.432913 1.095263 2.178939 4.506430 6.030661 4.183975 5.610048 6.471468 7.093525 5.358908 7.064729 6.419759 2.475568 6.116431 5.636289 4.364226 4.349039 0.000000 4.928126 7.402463 6.072381 5.521668 6.321070 6.443043 7.081079 6.379909 6.434695 3.976819 3.428190 3.442901 6.249572 2.175801 2.185787 1.095006 6.197296 7.362070 5.575453 7.259881 7.352043 8.082749 5.529965 7.236559 6.919463 4.333653 6.847681 6.961256 5.370139 2.517709 2.525780 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:13,15,16,7,6,12,14,9,5,10,11,8,4,1,3,2/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:32ClO1NCCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s2s4;s7s8;s4;s1s10;s10;s3;s11;s12;s14s15;s5;s5;s6;s6;s7;s7;s9;s9;s3;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6065834 0.4347472 0.3890884 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= 8253 LenP2D= 27506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.54D-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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1093.73754376892 -1093.69698888736 0.040554881562 -1093.95299119126 -0.256002303896 -1094.00844658074 -0.055455389485 -1094.06152359606 -0.053077015318 -1094.06684248010 -0.005318884040 -1094.06730853650 -0.000466056400 -1094.06735598195 -0.000047445451 -1094.06737175468 -0.000015772730 -1094.06747337124 -0.000101616559 -1094.06747320525 0.000000165995 -1094.06747378567 -0.000000580419 -1094.06747394207 -0.000000156403 -1094.06747400777 -0.000000065703 -1094.06747401132 -0.000000003549 -1094.06747401150 -0.000000000180 -1094.06747401152 -0.000000000013 -1094.06747401151 0.000000000006 -1094.06747401 18 1.089500597910e+03 -5.101903211096e+03 1.651598875885e+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=206084705. 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= 2.84D+02 7.21D+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= 5.50D+01 1.33D+00. 96 vectors produced by pass 2 Test12= 8.72D-15 1.01D-09 XBig12= 2.63D-01 7.12D-02. 96 vectors produced by pass 3 Test12= 8.72D-15 1.01D-09 XBig12= 1.15D-04 8.85D-04. 62 vectors produced by pass 4 Test12= 8.72D-15 1.01D-09 XBig12= 1.46D-08 1.18D-05. 3 vectors produced by pass 5 Test12= 8.72D-15 1.01D-09 XBig12= 1.85D-12 1.22D-07. 2 vectors produced by pass 6 Test12= 8.72D-15 1.01D-09 XBig12= 9.07D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 451 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.054 10.160 160.153 11.435 1.595 125.073 300.053 35.589 331.784 42.962 10.408 198.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2284.300S 2017-10-26T15:07:10.000+02:00 -100.70142 -18.75640 -13.97119 -9.98810 -9.96831 -9.95646 -9.93360 -9.92142 -9.92004 -9.91816 -9.91730 -9.90894 -9.90781 -9.90692 -9.90347 -9.90309 -9.18050 -7.00604 -6.99278 -6.99213 -0.95417 -0.83013 -0.80404 -0.76094 -0.75151 -0.70241 -0.67355 -0.67193 -0.65306 -0.60273 -0.56976 -0.55120 -0.53353 -0.53200 -0.49300 -0.45932 -0.44418 -0.43682 -0.42124 -0.41177 -0.40497 -0.39542 -0.38727 -0.38202 -0.37357 -0.36868 -0.35278 -0.35080 -0.34395 -0.34022 -0.33152 -0.32353 -0.31609 -0.31214 -0.29859 -0.29175 -0.28915 -0.28153 -0.26268 -0.23938 -0.22326 -0.20172 -0.15902 -0.06393 -0.05173 -0.04951 -0.01286 0.07321 0.08066 0.09104 0.09222 0.10289 0.10981 0.11346 0.11844 0.12777 0.12924 0.13712 0.14014 0.14207 0.15600 0.16249 0.16532 0.17215 0.17886 0.18378 0.18801 0.19453 0.20259 0.21016 0.21561 0.21859 0.22435 0.24121 0.25442 0.25597 0.25724 0.26133 0.27896 0.28030 0.29223 0.29744 0.30925 0.32794 0.33333 0.34018 0.35175 0.36088 0.36293 0.37022 0.38003 0.38544 0.38958 0.39708 0.40356 0.40707 0.41433 0.43122 0.44574 0.44802 0.45805 0.47354 0.47768 0.48626 0.49161 0.50980 0.51745 0.54029 0.54218 0.55342 0.56177 0.57725 0.59377 0.60227 0.60982 0.64934 0.65310 0.68976 0.71406 0.72746 0.74528 0.75895 0.77005 0.78890 0.82907 0.83935 0.86492 0.87205 0.89474 0.91123 0.92490 0.93997 0.95208 0.96267 0.98427 0.99673 1.01893 1.03659 1.05387 1.06240 1.09287 1.09587 1.10727 1.11496 1.13501 1.14428 1.16451 1.17186 1.19097 1.20267 1.22187 1.24088 1.28210 1.30902 1.34002 1.40122 1.44215 1.50566 1.56130 1.74729 5.90330 5.91996 5.98106 8.89758 22.30696 22.47543 22.54179 22.56224 22.56420 22.56939 22.62043 22.65423 22.65892 22.67537 22.68282 22.70376 22.77677 31.56941 41.55970 217.80981 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 -0.035763 -0.200310 -0.399400 0.143922 -0.518847 -0.392026 -0.415416 0.101213 -0.492393 0.636941 -0.376971 -0.390162 -0.647071 -0.239040 -0.265345 -0.239598 0.217048 0.235847 0.221383 0.205426 0.220118 0.216465 0.240152 0.233792 0.311991 0.246168 0.225365 0.198316 0.234807 0.255911 0.231409 0.236066 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 -0.035763 -0.200310 -0.087409 0.143922 -0.065951 0.034783 0.021167 0.101213 -0.018449 0.636941 -0.376971 -0.143994 0.011417 0.016871 -0.033935 -0.003532 0.00000 -4.18216140e-01 -1.62435192e+00 -4.70996069e-01 1.72054137e+02 1.01603437e+01 1.60153024e+02 1.14352845e+01 1.59531269e+00 1.25073264e+02 -13.5021 -0.0014 0.0020 0.0024 4.0189 7.2556 48.1691 76.0064 92.8151 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 48.0971 75.9854 92.7923 133.6347 140.3430 151.8599 164.3299 166.3486 197.7815 233.4156 266.2531 308.7603 332.8216 341.0201 372.3389 392.3400 405.8486 433.0976 463.6163 471.6989 490.5733 529.7569 574.9488 594.2157 646.9050 691.8587 701.4883 738.5316 761.3726 795.3531 842.8466 853.0500 871.7999 890.7513 916.1218 944.4490 953.8642 985.0841 995.3681 1018.9189 1036.9725 1040.1572 1070.5095 1085.1926 1108.9724 1114.5000 1124.3871 1129.9371 1159.7863 1174.6237 1185.9110 1214.8585 1225.6166 1243.2546 1251.4051 1275.2600 1295.1082 1318.4435 1334.2024 1341.0330 1361.3362 1418.5343 1438.6736 1444.9299 1452.3116 1457.1716 1467.0968 1469.8575 1472.2103 1484.1434 1499.4243 1568.6079 1597.1756 1618.6816 2881.0677 2982.0740 2985.6407 2989.8947 2995.7422 3010.7021 3035.0415 3041.7062 3056.2277 3066.2440 3092.2448 3133.0716 3148.5283 3160.5974 3173.8742 3488.4789 6.6846 3.7579 2.8787 4.0018 7.6251 3.2777 3.0484 2.2718 1.6964 2.7644 3.4398 6.7277 3.3418 3.5618 3.1789 2.7971 3.0937 5.0344 2.9311 2.0567 3.4147 1.9567 3.5451 3.2777 5.6073 2.9464 5.1231 3.6293 1.2991 1.6617 2.3960 2.2798 1.5678 2.0655 2.1328 1.5971 1.7079 1.3314 2.7698 5.3408 2.7022 2.7493 1.7615 1.9464 1.9516 1.2644 1.3842 1.5351 2.2379 1.0749 3.1581 1.8432 2.2105 1.3482 1.4871 1.6917 1.2880 1.4204 1.4266 1.4303 8.2603 2.0962 1.1404 1.4155 1.1149 2.0116 1.0866 1.0908 1.0830 1.1020 1.0490 5.7470 6.9907 8.2590 1.0551 1.0593 1.0604 1.0644 1.0783 1.0619 1.0991 1.1009 1.1022 1.0967 1.1030 1.0853 1.0897 1.0944 1.0999 1.0757 0.0091 0.0128 0.0146 0.0421 0.0885 0.0445 0.0485 0.0370 0.0391 0.0887 0.1437 0.3779 0.2181 0.2440 0.2597 0.2537 0.3002 0.5564 0.3712 0.2696 0.4842 0.3235 0.6905 0.6819 1.3826 0.8309 1.4853 1.1663 0.4437 0.6193 1.0028 0.9775 0.7021 0.9656 1.0546 0.8394 0.9156 0.7612 1.6168 3.2669 1.7120 1.7526 1.1894 1.3505 1.4141 0.9253 1.0311 1.1548 1.7736 0.8738 2.6169 1.6028 1.9564 1.2278 1.3721 1.6210 1.2729 1.4547 1.4962 1.5155 9.0193 2.4852 1.3907 1.7413 1.3855 2.5166 1.3780 1.3885 1.3830 1.4301 1.3895 8.3315 10.5069 12.7497 5.1600 5.5502 5.5692 5.6061 5.7016 5.6713 5.9650 6.0010 6.0656 6.0752 6.2138 6.2770 6.3647 6.4413 6.5280 7.7125 0.0586 0.5341 4.4301 0.9509 0.6979 0.1090 1.3382 2.0041 1.4779 1.7030 1.5560 8.1632 3.0850 11.3670 4.8018 0.1028 15.2473 14.2974 8.5544 16.2422 18.9908 19.3703 22.5090 1.8048 6.4418 10.0159 25.2903 12.8333 63.3917 15.7186 8.5390 0.7136 0.0292 12.4638 8.6726 1.8726 5.0251 0.1827 18.6937 34.8575 5.8423 16.6509 15.4828 1.4178 25.2996 2.0546 3.6552 2.0997 11.7309 1.1064 33.5657 14.2128 13.7108 3.2947 14.6089 15.4515 13.1743 3.9231 1.2448 0.7804 4.9234 18.0203 1.4405 30.4673 17.2099 32.2654 10.3606 7.2468 13.9813 9.9963 26.1317 4.8561 1.6113 127.4933 135.6508 16.8761 40.1649 36.5565 43.3397 11.8175 23.1970 39.4924 54.0571 33.4680 22.8106 1.4335 11.4751 16.5221 13.7996 41.7175 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 -0.07 0.02 0.27 0.01 0.01 -0.18 0.02 0.11 -0.06 0.00 0.02 -0.02 0.00 0.00 0.07 0.04 -0.10 0.10 0.02 -0.14 0.02 0.00 -0.04 -0.10 -0.02 -0.14 -0.09 0.01 0.00 -0.02 -0.02 0.01 0.07 0.05 0.00 -0.15 -0.03 0.20 0.00 0.00 0.01 0.02 0.06 -0.01 -0.21 0.04 0.00 -0.12 -0.02 0.04 0.11 -0.01 0.03 0.08 0.07 -0.17 0.09 0.08 -0.08 0.18 0.03 -0.22 0.04 0.01 -0.08 0.01 -0.02 -0.21 -0.07 -0.04 -0.17 -0.16 0.02 0.12 -0.10 0.06 -0.01 -0.21 -0.04 0.27 -0.04 -0.05 0.20 0.08 -0.03 0.20 0.01 -0.03 0.02 0.10 0.09 -0.01 -0.31 0.05 0.00 -0.17 0.00 0.01 0.01 0.01 -0.01 0.00 0.04 0.02 0.07 -0.01 0.01 0.07 -0.02 0.01 0.03 -0.12 0.00 0.02 -0.16 -0.01 -0.04 -0.04 0.00 0.03 -0.13 0.01 0.02 -0.01 0.01 0.08 0.02 0.00 -0.03 -0.01 0.01 0.09 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