Gaussian 09 GINC-KIMIK2024 CBGUSER 000254318 EM64L-G09RevD.01 14-Feb-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 290.23639999999983 0 1 AuxInfo=1/0/N:14,15,18,19,20,21,16,17,9,10,11,13,12,8,6,7,4,5,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,19.1,20.1/rA:34SO1O1NNNN2N2C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s4s7s9;s2s5s9;s3s4s5;s1s6s7;s4;s5;s1;s16;s17;s17;s8s18;s8s19;s6;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10809.inp" -scrdir="/scratch/" chk=000254318.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 000254318 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 32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 13 16 11 12 10 12 14 11 12 15 9 13 22 10 13 20 21 10 11 23 24 25 26 27 28 17 29 30 18 19 20 31 21 32 33 34 1.7384 1.8218 1.2134 1.2155 1.3897 1.434 1.4828 1.4404 1.4261 1.4898 1.408 1.3833 1.0072 1.3942 1.3737 1.3584 1.3584 1.423 1.4442 1.1045 1.1077 1.1045 1.1068 1.1038 1.1038 1.4913 1.1113 1.1113 1.4032 1.4032 1.4039 1.0879 1.4039 1.0879 1.0971 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 10 10 12 11 11 12 9 9 13 10 20 6 6 10 4 4 7 2 2 5 3 3 4 1 1 6 4 4 4 23 23 24 5 5 5 26 26 27 1 1 1 17 17 29 16 16 18 17 17 20 17 17 21 8 8 18 8 8 19 1 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 12 14 14 12 15 15 13 22 22 13 21 10 11 11 7 9 9 5 9 9 4 5 5 6 7 7 23 24 25 24 25 25 26 27 28 27 28 28 17 29 30 29 30 30 18 19 19 20 31 31 21 32 32 18 33 33 19 34 34 102.2079 119.7781 120.4586 119.7633 126.4045 118.2232 115.3723 106.1636 124.336 129.5004 104.4199 117.9106 106.0707 129.7838 124.1455 128.9851 120.6398 110.3751 120.4477 127.8642 111.6882 120.3076 122.3486 117.3439 122.2013 124.828 112.9707 110.2636 110.0725 110.2597 108.8415 108.5185 108.8426 109.9198 110.3916 110.3912 108.8857 108.8857 108.3224 104.2694 110.5153 110.5154 113.1981 113.1986 105.2567 120.5409 120.5407 118.9183 118.7176 121.0046 120.2777 118.7176 121.0044 120.2778 122.8679 115.9933 121.1388 122.8679 115.9931 121.139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 13 12 12 14 14 10 10 14 14 10 10 10 12 12 12 12 12 15 15 11 11 15 15 11 11 11 12 12 12 13 13 22 22 9 9 22 22 13 13 10 10 21 21 20 20 6 6 11 11 6 6 10 10 1 1 29 29 30 30 16 16 19 19 16 16 18 18 17 17 31 31 17 17 32 32 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 16 16 16 10 10 10 10 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 9 9 9 9 13 13 13 13 10 10 13 13 20 20 21 21 10 10 10 10 11 11 11 11 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 7 17 29 30 7 9 7 9 3 5 3 5 23 24 25 23 24 25 2 9 2 9 3 4 3 4 26 27 28 26 27 28 10 11 10 11 1 7 1 7 4 9 1 6 18 33 19 34 4 7 4 7 2 5 2 5 18 19 18 19 18 19 20 31 20 31 21 32 21 32 8 33 8 33 8 34 8 34 179.9823 -0.0179 179.9946 58.0471 -58.0572 -179.9996 0.0057 -0.0203 179.985 -179.9987 -0.0083 0.0219 -179.9877 -59.9672 179.9385 59.8454 120.0121 -0.0822 -120.1753 -179.9883 -0.0153 0.0118 179.9848 -179.9956 0.0142 0.0043 -179.9859 0.0149 -120.118 120.1475 -179.985 59.8821 -59.8524 0.0051 -179.9973 179.9977 -0.0047 179.9971 -0.0028 0.005 -179.9948 -179.991 0.0041 179.9994 -0.0008 0.0446 -179.9441 -0.0443 179.943 179.9898 -0.0058 -0.008 179.9963 -0.015 -179.9855 179.9823 0.0118 90.0692 -90.0553 -149.7706 30.1049 -30.0913 149.7842 179.7677 -0.3829 -0.1098 179.7396 -179.7674 0.383 0.1101 -179.7395 0.0326 -179.9792 -179.8179 0.1702 -0.0333 179.98 179.8175 -0.1692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 204 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 9861 LenP2D= 31013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.36D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00504 0.00596 0.00881 0.00995 0.01154 0.01185 0.01251 0.01295 0.01358 0.01473 0.01569 0.01627 0.01693 0.01724 0.01765 0.01780 0.01923 0.02042 0.02042 0.02055 0.02064 0.02102 0.02110 0.02203 0.05118 0.06398 0.07355 0.07379 0.07567 0.07603 0.10158 0.13748 0.15583 0.15939 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16035 0.16146 0.16331 0.21118 0.22000 0.22826 0.23756 0.24094 0.24769 0.24962 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25934 0.26754 0.28467 0.32149 0.32462 0.32463 0.32907 0.32961 0.33194 0.33199 0.33265 0.33294 0.33578 0.34009 0.34018 0.34041 0.34975 0.35053 0.35123 0.37282 0.38200 0.39189 0.40464 0.41148 0.41453 0.41604 0.43574 0.45076 0.45594 0.46171 0.46474 0.47205 0.48157 0.49453 0.51538 0.52566 0.85116 0.97957 RFO step: Lambda=-3.90718637D-06. 1 2 3 0.00198817 0.00000241 0.00000000 0.00000158 0.00000116 0.00000116 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 3.40209 3.63092 2.40027 2.38921 2.61665 2.68337 2.78789 2.72629 2.68993 2.79923 2.65227 2.61878 1.92740 2.63041 2.57278 2.58327 2.58327 2.64696 2.71316 2.08440 2.07790 2.08438 2.07823 2.08288 2.08288 2.84907 2.07822 2.07822 2.67942 2.67942 2.67030 2.07014 2.67030 2.07014 2.07064 2.07064 1.70767 2.08649 2.10916 2.08754 2.21633 2.05300 2.01386 1.86593 2.17991 2.23735 1.81574 2.03874 1.83334 2.28160 2.16825 2.21124 2.12178 1.95017 2.14021 2.20751 1.93547 2.12714 2.11800 2.03805 2.13640 2.18718 1.95960 1.92192 1.87631 1.92184 1.92261 1.89853 1.92273 1.87141 1.92103 1.92102 1.93054 1.93056 1.88957 1.89556 1.85156 1.85158 1.97474 1.97474 1.90738 2.11562 2.11562 2.05194 2.08149 2.10624 2.09546 2.08149 2.10624 2.09546 2.15635 2.01971 2.10712 2.15635 2.01971 2.10712 3.14156 0.00000 3.14130 1.01341 -1.01399 -3.14152 0.00007 0.00000 -3.14159 -3.14138 -0.00013 0.00027 3.14153 -1.04768 3.14071 1.04582 2.09384 -0.00095 -2.09583 -3.14158 -0.00010 0.00001 3.14149 3.14141 0.00015 -0.00018 -3.14144 0.00008 -2.10084 2.10100 -3.14152 1.04075 -1.04059 0.00008 -3.14156 -3.14156 -0.00001 3.14154 -0.00008 0.00000 3.14156 -3.14158 0.00001 -3.14158 0.00004 -0.00012 3.14047 0.00013 -3.14046 3.14153 -0.00006 -0.00001 3.14158 -0.00004 -3.14151 3.14150 0.00003 1.57251 -1.57225 -2.65977 0.47866 -0.47842 2.66000 3.13302 -0.00596 -0.00552 3.13869 -3.13302 0.00597 0.00552 -3.13868 0.00293 -3.13762 -3.14127 0.00137 -0.00293 3.13761 3.14126 -0.00139 -0.00050 0.00046 -0.00080 -0.00082 0.00006 0.00014 0.00003 -0.00017 0.00021 0.00007 0.00006 0.00003 0.00003 0.00003 0.00014 -0.00004 -0.00004 -0.00014 0.00016 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00011 0.00002 0.00002 0.00004 0.00004 0.00005 0.00002 0.00005 0.00002 -0.00001 -0.00001 0.00015 0.00009 -0.00011 0.00003 0.00007 -0.00001 -0.00006 0.00010 -0.00005 -0.00005 0.00018 0.00006 0.00006 -0.00010 0.00005 0.00014 -0.00005 -0.00009 0.00008 -0.00007 -0.00001 0.00006 0.00009 -0.00015 0.00009 0.00015 -0.00024 0.00001 0.00006 0.00001 -0.00004 0.00000 -0.00004 0.00006 0.00005 0.00005 -0.00007 -0.00007 -0.00002 -0.00017 -0.00002 -0.00002 0.00014 0.00014 -0.00010 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 0.00004 0.00005 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00039 0.00240 -0.00011 -0.00002 0.00015 -0.00022 0.00012 -0.00068 0.00007 -0.00006 -0.00030 0.00008 -0.00010 -0.00004 -0.00015 -0.00002 -0.00002 0.00035 0.00023 0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 -0.00087 0.00000 0.00000 -0.00002 -0.00002 -0.00010 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0.00003 -0.00003 0.00001 -0.00008 0.00008 -0.00107 -0.00091 0.00091 0.00107 -0.00008 -0.00004 -0.00024 -0.00020 0.00008 0.00004 0.00024 0.00020 0.00028 -0.00003 0.00023 -0.00007 -0.00027 0.00002 -0.00023 0.00007 -0.00162 0.00146 -0.00092 -0.00097 0.00012 0.00041 0.00011 -0.00032 0.00055 0.00034 0.00029 0.00008 0.00008 0.00011 0.00042 -0.00010 -0.00010 -0.00056 0.00033 -0.00002 0.00001 -0.00002 0.00014 -0.00004 -0.00004 -0.00021 0.00008 0.00008 0.00008 0.00008 0.00013 0.00006 0.00012 0.00006 -0.00004 -0.00004 0.00080 0.00032 -0.00041 0.00009 0.00032 -0.00008 -0.00025 0.00061 -0.00027 -0.00034 0.00105 0.00019 0.00016 -0.00037 0.00021 0.00068 -0.00012 -0.00056 0.00028 -0.00015 -0.00014 0.00032 0.00028 -0.00060 0.00055 0.00071 -0.00126 0.00011 0.00042 0.00010 -0.00031 0.00003 -0.00034 0.00048 0.00041 0.00044 -0.00061 -0.00063 -0.00008 -0.00070 -0.00041 -0.00040 0.00100 0.00100 -0.00066 -0.00004 -0.00004 0.00008 -0.00007 -0.00010 0.00016 -0.00007 -0.00010 0.00017 -0.00006 0.00001 0.00005 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0.00043 0.00045 -0.00065 0.00019 0.00012 0.00012 -0.00024 0.00033 -0.00018 -0.00015 0.00075 0.00027 0.00026 -0.00023 -0.00003 0.00089 -0.00036 -0.00052 0.00035 -0.00062 0.00027 0.00014 0.00030 -0.00044 0.00010 0.00071 -0.00081 0.00002 0.00045 0.00001 -0.00029 0.00013 -0.00032 0.00037 0.00027 0.00030 -0.00047 -0.00049 0.00002 -0.00140 -0.00126 -0.00126 0.00187 0.00187 -0.00027 -0.00003 -0.00003 0.00006 -0.00003 -0.00009 0.00012 -0.00003 -0.00009 0.00012 -0.00013 -0.00004 0.00016 -0.00013 -0.00004 0.00016 0.00007 -0.00010 -0.00006 -0.00079 0.00068 -0.00012 -0.00014 -0.00015 -0.00016 -0.00089 0.00039 -0.00086 0.00041 0.00002 0.00009 0.00020 0.00000 0.00007 0.00018 -0.00006 0.00041 -0.00007 0.00040 0.00071 -0.00056 0.00071 -0.00055 -0.00002 0.00017 -0.00021 -0.00002 0.00016 -0.00022 -0.00022 -0.00006 -0.00010 0.00007 0.00010 0.00025 -0.00003 0.00012 0.00001 0.00002 -0.00001 -0.00017 0.00091 -0.00010 -0.00091 0.00010 0.00014 0.00013 -0.00001 -0.00002 0.00019 -0.00029 0.00038 -0.00011 -0.00011 0.00013 -0.00147 -0.00124 0.00125 0.00148 0.00074 0.00051 0.00051 0.00028 -0.00074 -0.00051 -0.00051 -0.00028 -0.00074 0.00032 -0.00052 0.00055 0.00074 -0.00032 0.00051 -0.00054 3.40008 3.63479 2.39924 2.38822 2.61692 2.68357 2.78813 2.72529 2.69055 2.79951 2.65227 2.61894 1.92737 2.63048 2.57305 2.58315 2.58315 2.64675 2.71372 2.08440 2.07791 2.08438 2.07835 2.08284 2.08284 2.84799 2.07830 2.07830 2.67948 2.67948 2.67033 2.07014 2.67032 2.07013 2.07062 2.07062 1.70810 2.08694 2.10851 2.08773 2.21645 2.05312 2.01362 1.86625 2.17973 2.23720 1.81649 2.03900 1.83360 2.28137 2.16822 2.21212 2.12142 1.94964 2.14056 2.20689 1.93574 2.12727 2.11830 2.03761 2.13650 2.18789 1.95879 1.92194 1.87676 1.92185 1.92232 1.89866 1.92241 1.87178 1.92130 1.92132 1.93007 1.93008 1.88959 1.89417 1.85029 1.85032 1.97661 1.97661 1.90711 2.11559 2.11559 2.05200 2.08145 2.10615 2.09558 2.08145 2.10615 2.09558 2.15622 2.01968 2.10728 2.15623 2.01968 2.10728 -3.14155 -0.00010 3.14124 1.01261 -1.01331 3.14154 -0.00007 -0.00014 3.14144 3.14092 0.00026 -0.00059 -3.14125 -1.04766 3.14080 1.04602 2.09384 -0.00088 -2.09566 3.14155 0.00031 -0.00005 -3.14129 -3.14107 -0.00041 0.00053 3.14119 0.00005 -2.10067 2.10079 -3.14155 1.04092 -1.04081 -0.00014 3.14157 3.14153 0.00005 -3.14155 0.00017 -0.00003 -3.14151 -3.14158 0.00003 -3.14159 -0.00012 0.00079 3.14036 -0.00078 -3.14037 -3.14151 0.00007 -0.00002 3.14156 0.00016 3.14138 -3.14130 -0.00008 1.57240 -1.57212 -2.66124 0.47742 -0.47718 2.66149 3.13376 -0.00545 -0.00501 3.13897 -3.13375 0.00546 0.00501 -3.13896 0.00218 -3.13730 3.14140 0.00192 -0.00219 3.13730 -3.14142 -0.00193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000818 0.000117 0.008329 0.001987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.877341e-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 R34 R35 R36 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 13 16 11 12 10 12 14 11 12 15 9 13 22 10 13 20 21 10 11 23 24 25 26 27 28 17 29 30 18 19 20 31 21 32 33 34 1.8003 1.9214 1.2702 1.2643 1.3847 1.42 1.4753 1.4427 1.4234 1.4813 1.4035 1.3858 1.0199 1.392 1.3615 1.367 1.367 1.4007 1.4357 1.103 1.0996 1.103 1.0998 1.1022 1.1022 1.5077 1.0997 1.0997 1.4179 1.4179 1.4131 1.0955 1.4131 1.0955 1.0957 1.0957 -DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 13 10 10 12 11 11 12 9 9 13 10 20 6 6 10 4 4 7 2 2 5 3 3 4 1 1 6 4 4 4 23 23 24 5 5 5 26 26 27 1 1 1 17 17 29 16 16 18 17 17 20 17 17 21 8 8 18 8 8 19 1 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 12 14 14 12 15 15 13 22 22 13 21 10 11 11 7 9 9 5 9 9 4 5 5 6 7 7 23 24 25 24 25 25 26 27 28 27 28 28 17 29 30 29 30 30 18 19 19 20 31 31 21 32 32 18 33 33 19 34 34 97.8423 119.547 120.8458 119.6071 126.9864 117.628 115.3855 106.9097 124.8995 128.1908 104.0342 116.8109 105.0426 130.7259 124.2315 126.6945 121.569 111.7365 122.6247 126.481 110.8942 121.8759 121.3524 116.7717 122.4067 125.3163 112.277 110.1181 107.5044 110.1136 110.1577 108.7779 110.1643 107.2241 110.0669 110.0662 110.6121 110.6132 108.2644 108.6079 106.0865 106.0876 113.1443 113.144 109.2847 121.2162 121.2159 117.5676 119.2604 120.6786 120.0608 119.2604 120.6784 120.061 123.5499 115.721 120.729 123.5499 115.721 120.729 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 13 13 13 12 12 14 14 10 10 14 14 10 10 10 12 12 12 12 12 15 15 11 11 15 15 11 11 11 12 12 12 13 13 22 22 9 9 22 22 13 13 10 10 21 21 20 20 6 6 11 11 6 6 10 10 1 1 29 29 30 30 16 16 19 19 16 16 18 18 17 17 31 31 17 17 32 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 16 16 16 10 10 10 10 12 12 12 12 14 14 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 9 9 9 9 13 13 13 13 10 10 13 13 20 20 21 21 10 10 10 10 11 11 11 11 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 7 17 29 30 7 9 7 9 3 5 3 5 23 24 25 23 24 25 2 9 2 9 3 4 3 4 26 27 28 26 27 28 10 11 10 11 1 7 1 7 4 9 1 6 18 33 19 34 4 7 4 7 2 5 2 5 18 19 18 19 18 19 20 31 20 31 21 32 21 32 8 33 8 33 8 34 8 -180.0018 0.0 179.9832 58.0639 -58.0973 180.0039 0.0038 0.0002 180.0001 180.0121 -0.0072 0.0158 -180.0036 -60.0279 179.9493 59.9212 119.9685 -0.0543 -120.0825 180.0009 -0.0057 0.0006 -180.0059 -180.0106 0.0087 -0.0103 180.0089 0.0043 -120.3691 120.3787 -179.9959 59.6307 -59.6215 0.0047 180.002 180.002 -0.0007 -180.0031 -0.0047 -0.0003 -180.0019 -179.9994 0.0006 -179.9991 0.0025 -0.0071 179.9356 0.0072 -179.9354 -180.0033 -0.0034 -0.0008 179.9991 -0.0022 180.0047 -180.0054 0.0015 90.0981 -90.0834 -152.3934 27.4251 -27.4116 152.4069 179.5088 -0.3413 -0.3161 179.8337 -179.5087 0.3418 0.3162 -179.8332 0.1676 -179.7724 180.0187 0.0787 -0.1678 179.772 -180.0193 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.23639999999983 AuxInfo=1/0/N:14,15,18,19,20,21,16,17,9,10,11,13,12,8,6,7,4,5,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,19.1,20.1/rA:34SO1O1NNNN2N2C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s4s7s9;s2s5s9;s3s4s5;s1s6s7;s4;s5;s1;s16;s17;s17;s8s18;s8s19;s6;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.821281 0.000000 7.430007 4.622752 0.000000 5.203584 4.153557 2.300663 0.000000 6.265175 2.306239 2.316530 2.443177 0.000000 2.738337 3.092498 5.419054 3.584896 3.760160 0.000000 2.763452 4.701670 4.802811 2.512527 4.158666 2.298665 0.000000 5.077381 10.882418 12.034446 9.734084 11.242367 7.813617 7.259222 0.000000 3.907707 2.389474 4.042698 2.443781 2.387097 1.408009 2.313050 8.944543 0.000000 3.882927 3.672608 3.547117 1.389710 2.779950 2.262043 1.394162 8.618847 1.423037 0.000000 5.270049 1.213440 3.656819 2.941934 1.440427 2.582778 3.695190 10.337866 1.444236 2.533379 0.000000 6.304972 3.637767 1.215480 1.434031 1.426144 4.206583 3.780975 11.039862 2.827220 2.442794 2.558720 0.000000 1.738375 4.378630 5.723862 3.553341 4.545703 1.383326 1.373704 6.716271 2.231704 2.187374 3.650987 4.578992 0.000000 5.765258 5.636232 2.793649 1.482810 3.808495 4.743708 3.024722 9.752430 3.805278 2.493832 4.424738 2.523159 4.335952 0.000000 7.678752 2.772721 2.733592 3.778855 1.489799 5.069247 5.648452 12.695266 3.771297 4.268217 2.514756 2.464593 5.982125 4.987513 0.000000 1.821819 7.149970 7.727692 5.428096 7.082014 4.110167 2.980568 4.308054 4.931784 4.366038 6.374611 6.754544 2.771347 5.508316 8.564122 0.000000 2.623422 8.378087 9.218326 6.918289 8.504698 5.287834 4.454900 2.816753 6.275505 5.828509 7.703474 8.234950 4.052805 6.969184 9.976324 1.491306 0.000000 3.409301 9.074901 10.004478 7.726184 9.272080 6.024361 5.303077 2.426141 7.044268 6.643510 8.445689 9.025539 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0.89772 0.86157 0.78373 0.12509 0.07241 0.15760 1.17439 0.81438 0.78695 0.14614 0.85590 0.86392 0.80637 0.08264 0.10024 0.15639 1.17432 0.81418 0.77490 0.46238 0.88708 0.84410 0.85432 -0.03265 0.17984 0.23490 1.17424 0.81438 0.73381 0.71055 0.97545 0.75051 0.96261 0.19072 0.09320 0.21201 1.17424 0.81437 0.73370 0.70391 0.74723 0.97602 0.96283 0.07434 0.19708 0.22045 1.17424 0.81411 0.71743 0.86091 0.87761 0.83065 0.98071 0.07559 0.10985 0.37587 1.17437 0.81397 0.75631 0.36826 0.89614 0.76844 0.93553 -0.18843 0.19555 -0.18926 1.17436 0.81401 0.75492 0.53566 0.92338 0.76723 0.93879 0.01996 0.23232 0.15169 1.17436 0.81401 0.75492 0.53566 0.92339 0.76723 0.93878 0.02000 0.23229 0.15166 1.17442 0.81417 0.76930 0.48857 0.91837 0.75261 0.91483 0.16174 0.21549 0.12036 1.17442 0.81417 0.76930 0.48857 0.91835 0.75262 0.91484 0.16172 0.21550 0.12037 0.48664 0.17237 0.50918 0.24659 0.50009 0.22646 0.50917 0.24659 0.50123 0.22875 0.50831 0.24218 0.50831 0.24217 0.50219 0.19663 0.50219 0.19664 0.51595 0.23751 0.51594 0.23751 0.51529 0.24008 0.51529 0.24008 -1.3963 1.0509 -0.0004 1.7476 -164.0506 -132.9656 -121.1190 -4.0434 -0.0049 0.0034 -24.6722 6.4128 18.2594 -4.0434 -0.0049 0.0034 224.0238 36.5521 -0.1236 -18.8411 -5.2585 -0.0190 -24.0756 8.0229 -0.0553 0.0013 -14352.9180 -1307.1098 -355.4662 -488.7218 -0.2685 37.1556 0.2303 -0.2742 0.2261 -2589.3539 -1827.8815 -291.1344 0.2270 -0.1751 -22.1979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.23639999999983 AuxInfo=1/0/N:14,15,18,19,20,21,16,17,9,10,11,13,12,8,6,7,4,5,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,19.1,20.1/rA:34SO1O1NNNN2N2C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s4s7s9;s2s5s9;s3s4s5;s1s6s7;s4;s5;s1;s16;s17;s17;s8s18;s8s19;s6;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.890754 0.000000 7.516927 4.725743 0.000000 5.232813 4.202858 2.347545 0.000000 6.311701 2.381294 2.344667 2.421459 0.000000 2.799227 3.106932 5.449341 3.553405 3.745534 0.000000 2.815762 4.727017 4.821353 2.481589 4.126512 2.281324 0.000000 5.312292 11.201433 12.045409 9.712201 11.369598 8.100411 7.323033 0.000000 3.975781 2.417268 4.082564 2.431068 2.370689 1.403522 2.311631 9.156976 0.000000 3.931321 3.690975 3.586913 1.384673 2.744789 2.225382 1.391954 8.702278 1.400710 0.000000 5.332454 1.270167 3.698679 2.933291 1.442691 2.580831 3.683734 10.569526 1.435742 2.507178 0.000000 6.341933 3.711243 1.264316 1.419980 1.423450 4.187070 3.746496 11.056038 2.818538 2.423404 2.564870 0.000000 1.800310 4.404907 5.751642 3.522819 4.529629 1.385798 1.361455 6.917695 2.240931 2.170304 3.654180 4.555416 0.000000 5.762363 5.678148 2.824253 1.475290 3.782163 4.696252 2.976664 9.581157 3.783378 2.487690 4.408531 2.502554 4.282746 0.000000 7.719304 2.824838 2.728591 3.751153 1.481290 5.049067 5.607801 12.834257 3.744404 4.224955 2.501519 2.455264 5.959633 4.957743 0.000000 1.921402 7.210239 7.692021 5.350278 7.050106 4.161107 2.957679 4.370904 4.956567 4.344886 6.392202 6.685173 2.806577 5.368149 8.527001 0.000000 2.795269 8.542443 9.192325 6.853951 8.533137 5.443209 4.461872 2.863259 6.377813 5.845097 7.807299 8.192835 4.163123 6.800561 10.005384 1.507663 0.000000 3.598382 9.291873 9.998282 7.683838 9.338481 6.225799 5.335658 2.449606 7.187279 6.688756 8.595336 9.009921 5.006558 7.606425 10.797807 2.549362 1.417885 0.000000 3.598222 9.291378 9.997790 7.683363 9.337945 6.225414 5.335276 2.449607 7.186805 6.688301 8.594817 9.009380 5.006208 7.605998 10.797272 2.549360 1.417886 2.425203 0.000000 4.788712 10.590429 11.391231 9.072246 10.722307 7.512078 6.709140 1.367008 8.536368 8.071769 9.941657 10.405452 6.327498 8.957088 12.181051 3.835731 2.442486 1.413061 2.764867 0.000000 4.788596 10.590011 11.390816 9.071858 10.721858 7.511772 6.708847 1.367010 8.535984 8.071406 9.941226 10.405001 6.327231 8.956738 12.180595 3.835728 2.442486 2.764866 1.413060 2.328773 0.000000 3.066553 3.033766 6.226079 4.494510 4.287537 1.019935 3.265463 8.328624 2.155962 3.212166 2.934604 4.964978 2.169906 5.696143 5.426349 4.729426 5.849730 6.567347 6.566998 7.771058 7.770775 0.000000 5.587173 6.145799 3.579702 2.124275 4.410968 4.857984 2.961480 9.110879 4.123463 2.798774 4.895509 3.226238 4.271340 1.103016 5.622588 5.014956 6.388774 7.330839 7.027359 8.623723 8.377614 5.860449 0.000000 6.846284 6.098995 2.303657 2.088396 3.930966 5.589986 4.044078 10.631180 4.519438 3.366964 4.860310 2.514445 5.315839 1.099578 4.842813 6.456714 7.874452 8.661444 8.661258 10.004272 10.004116 6.559173 1.805998 0.000000 5.585603 6.145693 3.580688 2.124210 4.411336 4.856994 2.960027 9.109377 4.122892 2.797989 4.895423 3.226863 4.269985 1.103005 5.623217 5.013181 6.387122 7.026304 7.328751 8.376528 8.621786 5.859497 1.793470 1.806061 0.000000 7.813855 2.275318 3.806306 4.510128 2.090079 5.037853 6.024474 13.054170 3.902245 4.699859 2.486409 3.361801 6.136873 5.833921 1.099752 8.843379 10.279011 11.053241 11.052699 12.411038 12.410574 5.207696 6.455303 5.836294 6.455787 0.000000 8.287284 3.582847 2.695233 4.069297 2.128263 5.687683 6.075421 13.320451 4.370574 4.703186 3.230628 2.734765 6.522201 5.121908 1.102212 8.999016 10.484172 11.179656 11.371243 12.581262 12.745070 6.103896 5.937822 4.868388 5.662397 1.810464 0.000000 8.287399 3.582947 2.695228 4.069324 2.128252 5.687812 6.075505 13.320395 4.370656 4.703254 3.230678 2.734685 6.522308 5.121923 1.102210 8.999113 10.484202 11.371771 11.179127 12.745482 12.580768 6.104044 5.661492 4.868707 5.938451 1.810475 1.786399 0.000000 2.464190 7.159503 7.279196 4.981087 6.800009 4.239738 2.763677 4.906768 4.853760 4.101412 6.263616 6.333189 2.900562 4.890642 8.270671 1.099747 2.187665 3.438110 2.733221 4.599863 4.120873 4.909452 4.347537 5.954732 4.701240 8.655125 8.801550 8.617711 0.000000 2.464206 7.159870 7.279719 4.981648 6.800510 4.240031 2.764203 4.906767 4.854198 4.101935 6.264062 6.333758 2.900900 4.891214 8.271142 1.099747 2.187661 2.733172 3.438144 4.120844 4.599887 4.909646 4.703717 5.955019 4.346406 8.655566 8.618065 8.802137 1.793810 0.000000 3.678335 9.007577 9.659846 7.400913 9.016453 6.044360 5.162925 3.426502 6.938121 6.442998 8.306183 8.689752 4.881157 7.342780 10.450430 2.779971 2.189854 1.095470 3.430537 2.178900 3.859522 6.407303 7.220762 8.372226 6.655994 10.712863 10.740318 11.096831 3.786887 2.554105 0.000000 3.678045 9.006653 9.658930 7.400023 9.015450 6.043642 5.162212 3.426504 6.937233 6.442145 8.305211 8.688741 4.880505 7.341984 10.449431 2.779963 2.189852 3.430536 1.095470 3.859522 2.178901 6.406653 6.656551 8.371878 7.218285 10.711853 11.095841 10.739339 2.554194 3.786943 4.357790 0.000000 5.599186 11.279088 12.102793 9.812587 11.438439 8.250705 7.495199 2.090331 9.273394 8.828475 10.655212 11.129304 7.109608 9.686761 12.881607 4.731402 3.443101 2.186258 3.860141 1.095738 3.304418 8.477134 9.430371 10.715193 9.023316 13.100582 13.221109 13.500051 5.567111 4.848371 2.521709 4.954306 0.000000 5.599010 11.278389 12.102093 9.811945 11.437686 8.250207 7.494730 2.090332 9.272762 8.827881 10.654492 11.128550 7.109184 9.686182 12.880835 4.731399 3.443101 3.860140 2.186257 3.304418 1.095738 8.476671 9.024062 10.714931 9.428213 13.099797 13.499344 13.220280 4.848416 5.567147 4.954305 2.521711 4.173244 0.000000 0.8489836 0.1040369 0.0958806 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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 9826 LenP2D= 30908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.42D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 225 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1323.81803451621 -1323.18599581753 0.632038698674 -1323.81981894055 -0.633823123019 -1324.17602340402 -0.356204463463 -1324.18709778534 -0.011074381328 -1324.21147458978 -0.024376804437 -1324.21336009028 -0.001885500499 -1324.21362884770 -0.000268757418 -1324.21365325910 -0.000024411404 -1324.21365608443 -0.000002825323 -1324.21355966475 0.000096419675 -1324.21355974505 -0.000000080296 -1324.21355998464 -0.000000239591 -1324.21356025307 -0.000000268435 -1324.21356027205 -0.000000018978 -1324.21356027397 -0.000000001920 -1324.21356027413 -0.000000000161 -1324.21356027411 0.000000000023 -1324.21356027413 -0.000000000024 -1324.21356027 19 1.319529766848e+03 -6.469253267590e+03 2.143501476084e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.49357577e-01 4.13455525e-01 -1.74837208e-04 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 16 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009381215 -0.031969463 0.000005124 0.016521910 -0.079644804 0.000024764 0.051598792 0.043570524 -0.000013301 -0.006390188 -0.000953010 -0.000012475 0.000820849 0.007794443 -0.000019609 0.009490060 0.021121881 -0.000018823 0.000794307 -0.003871426 0.000009144 -0.011376999 -0.002055853 -0.000001556 0.003708726 0.013556496 -0.000017377 0.003519913 -0.023542665 0.000008435 -0.018733728 0.065260461 0.000019157 -0.045702536 -0.035898101 0.000021740 0.022081831 0.014166126 -0.000003662 0.001616964 0.002168700 0.000015292 0.001088006 -0.001707730 -0.000006582 0.005419834 0.032465712 -0.000007366 0.000010247 0.009283032 -0.000000527 -0.002679311 -0.000988808 0.005032553 -0.002677292 -0.000990015 -0.005033298 -0.004379027 -0.001218077 0.004317035 -0.004378384 -0.001222564 -0.004315677 -0.002794228 -0.011101569 0.000006279 -0.000156340 -0.001307114 0.000326022 -0.001868674 -0.007163470 -0.000004308 -0.000151587 -0.001317399 -0.000335188 -0.006166704 0.004329700 -0.000000992 -0.001247855 0.001326911 -0.000681035 -0.001249549 0.001327744 0.000682028 -0.001632431 -0.006643784 0.002040490 -0.001632463 -0.006641470 -0.002036366 0.002601095 0.000730517 0.004113376 0.002601773 0.000728494 -0.004112787 0.000362256 0.000202667 -0.000721466 0.000361948 0.000203914 0.000720955 0.079644804 0.015418256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1324.22995293331 -1324.22997581959 -0.000022886286 -1324.22996954775 0.000006271843 -1324.22997821012 -0.000008662365 -1324.22997907506 -0.000000864944 -1324.22997909726 -0.000000022201 -1324.22997910075 -0.000000003490 -1324.22997910095 -0.000000000201 -1324.22997910099 -0.000000000042 -1324.22997910101 -0.000000000018 -1324.22997910 10 1.318970336256e+03 -6.442126250608e+03 2.130202168487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74108 1.22729 0.97859 1.00675 1.09141 0.84190 1.78820 1.79508 1.81129 0.21226 0.21136 0.20895 0.57151 0.65764 0.86337 0.30488 0.50700 0.91956 1.13253 0.85917 0.97309 0.86585 1.27859 1.04398 1.04997 0.42502 0.24510 0.39274 1.13252 0.85919 0.97225 0.86011 1.16227 1.15272 1.06683 0.32804 0.32957 0.40271 1.15913 0.83109 0.82153 0.70642 0.95923 0.97419 1.16940 0.03891 0.09006 0.41556 1.15926 0.83099 0.82742 0.71820 0.97161 0.94982 1.14316 0.12791 0.04965 0.44025 1.15913 0.83110 0.82944 0.73819 0.96260 1.01250 1.14725 0.07250 0.17735 0.43616 1.15974 0.83030 0.87982 0.77043 0.94735 1.05251 0.92746 0.00296 0.14618 0.32344 1.15983 0.83030 0.89688 0.74450 1.16842 0.81046 0.92612 0.28855 0.28403 -0.11002 1.17413 0.81408 0.74649 0.31793 0.86437 0.86877 0.92413 -0.05258 -0.00123 0.23963 1.17424 0.81405 0.76565 0.29833 0.86188 0.89609 0.84782 -0.04458 0.06866 0.20878 1.17447 0.81398 0.78387 0.21755 0.89041 0.84494 0.77541 0.13357 0.05917 0.16941 1.17443 0.81439 0.78627 0.15846 0.84859 0.85298 0.80239 0.08546 0.09740 0.16557 1.17437 0.81419 0.76982 0.48571 0.86767 0.84501 0.84387 -0.02858 0.16741 0.23417 1.17423 0.81436 0.73562 0.70912 0.97446 0.75661 0.96426 0.17965 0.09440 0.21146 1.17424 0.81434 0.73579 0.70253 0.74061 0.98634 0.96533 0.06675 0.19124 0.22045 1.17434 0.81408 0.72045 0.86379 0.87765 0.78095 0.98448 0.07998 0.12821 0.35643 1.17441 0.81401 0.75642 0.38485 0.89310 0.75842 0.92699 -0.20356 0.21255 -0.20437 1.17439 0.81404 0.75467 0.55017 0.92261 0.75726 0.93377 0.02153 0.24030 0.14992 1.17439 0.81404 0.75467 0.55018 0.92263 0.75725 0.93376 0.02163 0.24027 0.14983 1.17444 0.81418 0.76995 0.49148 0.91870 0.74522 0.91334 0.15810 0.22046 0.11755 1.17444 0.81418 0.76995 0.49148 0.91865 0.74523 0.91338 0.15807 0.22046 0.11758 0.48086 0.17440 0.50938 0.24603 0.50271 0.22177 0.50938 0.24602 0.50396 0.22718 0.50837 0.24062 0.50837 0.24062 0.50655 0.19142 0.50655 0.19143 0.51273 0.24567 0.51273 0.24567 0.51553 0.23939 0.51553 0.23939 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.261903 -0.266053 -0.266211 -0.165517 -0.218279 -0.366217 -0.040198 0.000942 0.104271 0.109076 0.137214 0.214060 -0.173636 -0.614158 -0.597606 -0.780370 0.487179 -0.318654 -0.318640 -0.323421 -0.323421 0.344738 0.244592 0.275513 0.244599 0.268866 0.251012 0.251011 0.302037 0.302017 0.241594 0.241597 0.245080 0.245080 0.00000 -7.31646456e-01 3.35027652e-01 6.20583881e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8597 0.8516 0.0002 2.0454 -166.9369 -135.1980 -121.2070 -2.2718 -0.0079 0.0057 -25.8229 5.9159 19.9070 -2.2718 -0.0079 0.0057 205.8096 37.5584 -0.1574 -31.0393 -9.0475 0.0022 -26.7301 12.6627 -0.0504 -0.0021 -14613.3634 -1370.6381 -356.3979 -263.0821 -0.6884 101.3515 0.2166 -0.2708 0.2488 -2694.0964 -1850.0534 -302.5624 0.3492 -0.1699 -6.1378 0 -1324.2299791 4.227E-9 2.469E-4 -19.1987009,4.3983397,14.8003613,-1.6890514,-0.0058677,0.004257 C01 [X(C13H13N5O2S1)] -0.7316465 0.3350277 0.0000621 @ 0.000669666 -0.000245188 -0.000000043 -0.000319484 0.000739695 -0.000004942 -0.000576988 -0.000580189 -0.000017551 0.000034485 -0.000147836 -0.000010259 -0.000299800 -0.000340350 -0.000012385 0.000098375 0.000110516 -0.000008263 0.000214654 -0.000097850 -0.000002363 0.000089693 0.000065023 0.000000172 -0.000151855 0.000244251 0.000002430 -0.000049124 0.000081691 -0.000005870 0.000609195 -0.000723823 0.000012367 0.000813855 0.000892047 0.000042483 -0.000877813 -0.000339079 0.000008053 -0.000053171 -0.000052689 -0.000003222 -0.000052727 0.000131714 -0.000000952 -0.000574717 0.000506510 0.000000097 0.000156942 -0.000111875 0.000000037 0.000013077 0.000032557 0.000036145 0.000012968 0.000032342 -0.000036280 -0.000095183 -0.000079472 -0.000015065 -0.000095005 -0.000078795 0.000014870 -0.000000176 -0.000032589 -0.000001344 0.000019490 0.000017492 -0.000005873 -0.000031570 0.000037682 0.000001336 0.000021535 0.000018404 0.000007175 0.000066983 -0.000023762 -0.000000773 0.000027632 -0.000048036 -0.000005488 0.000029698 -0.000049497 0.000005399 0.000128908 0.000000148 0.000026456 0.000128691 0.000000289 -0.000026402 0.000021769 0.000011086 0.000006904 0.000021806 0.000010981 -0.000006841 -0.000000906 0.000009365 -0.000013941 -0.000000903 0.000009237 0.000013932 290.23639999999983 AuxInfo=1/0/N:14,15,18,19,20,21,16,17,9,10,11,13,12,8,6,7,4,5,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,19.1,20.1/rA:34SO1O1NNNN2N2C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s4s7s9;s2s5s9;s3s4s5;s1s6s7;s4;s5;s1;s16;s17;s17;s8s18;s8s19;s6;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000254318 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H13N5O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.23639999999983 0 1 AuxInfo=1/0/N:14,15,18,19,20,21,16,17,9,10,11,13,12,8,6,7,4,5,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,19.1,20.1/rA:34SO1O1NNNN2N2C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s4s7s9;s2s5s9;s3s4s5;s1s6s7;s4;s5;s1;s16;s17;s17;s8s18;s8s19;s6;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11283.inp" -scrdir="/scratch/" chk=000254318-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 000254318 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 32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000894 0.000247 0.007430 0.002199 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.783294e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1668.7237398700 244 568 244 79 79 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.23639999999983 AuxInfo=1/0/N:14,15,18,19,20,21,16,17,9,10,11,13,12,8,6,7,4,5,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,19.1,20.1/rA:34SO1O1NNNN2N2C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s4s7s9;s2s5s9;s3s4s5;s1s6s7;s4;s5;s1;s16;s17;s17;s8s18;s8s19;s6;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.890755 0.000000 7.516927 4.725743 0.000000 5.232813 4.202858 2.347546 0.000000 6.311701 2.381294 2.344667 2.421459 0.000000 2.799228 3.106932 5.449340 3.553405 3.745534 0.000000 2.815762 4.727017 4.821353 2.481589 4.126512 2.281323 0.000000 5.312292 11.201433 12.045409 9.712200 11.369599 8.100411 7.323033 0.000000 3.975782 2.417268 4.082563 2.431067 2.370689 1.403522 2.311631 9.156976 0.000000 3.931321 3.690976 3.586914 1.384673 2.744790 2.225381 1.391953 8.702278 1.400710 0.000000 5.332454 1.270167 3.698679 2.933291 1.442691 2.580831 3.683733 10.569526 1.435742 2.507178 0.000000 6.341933 3.711244 1.264316 1.419980 1.423450 4.187070 3.746495 11.056038 2.818537 2.423404 2.564871 0.000000 1.800309 4.404908 5.751642 3.522819 4.529630 1.385799 1.361455 6.917695 2.240932 2.170303 3.654181 4.555416 0.000000 5.762363 5.678148 2.824253 1.475290 3.782163 4.696252 2.976665 9.581158 3.783378 2.487690 4.408531 2.502554 4.282747 0.000000 7.719305 2.824838 2.728591 3.751153 1.481290 5.049067 5.607800 12.834257 3.744404 4.224956 2.501519 2.455264 5.959634 4.957743 0.000000 1.921402 7.210240 7.692022 5.350278 7.050107 4.161108 2.957680 4.370904 4.956568 4.344886 6.392203 6.685173 2.806577 5.368150 8.527002 0.000000 2.795269 8.542444 9.192325 6.853951 8.533137 5.443210 4.461873 2.863259 6.377814 5.845097 7.807300 8.192835 4.163123 6.800561 10.005384 1.507663 0.000000 3.598382 9.291873 9.998281 7.683838 9.338481 6.225799 5.335658 2.449606 7.187279 6.688755 8.595336 9.009920 5.006558 7.606426 10.797807 2.549362 1.417885 0.000000 3.598221 9.291378 9.997790 7.683362 9.337945 6.225414 5.335276 2.449608 7.186805 6.688300 8.594817 9.009380 5.006207 7.605999 10.797272 2.549359 1.417886 2.425202 0.000000 4.788712 10.590429 11.391231 9.072245 10.722308 7.512079 6.709140 1.367008 8.536368 8.071769 9.941658 10.405452 6.327497 8.957088 12.181052 3.835731 2.442486 1.413061 2.764867 0.000000 4.788595 10.590012 11.390816 9.071857 10.721858 7.511772 6.708847 1.367010 8.535984 8.071406 9.941226 10.405001 6.327230 8.956738 12.180595 3.835727 2.442486 2.764866 1.413060 2.328773 0.000000 3.066554 3.033766 6.226079 4.494509 4.287537 1.019935 3.265463 8.328625 2.155963 3.212165 2.934604 4.964978 2.169907 5.696144 5.426349 4.729427 5.849730 6.567347 6.566998 7.771059 7.770776 0.000000 5.587172 6.145799 3.579702 2.124275 4.410968 4.857983 2.961480 9.110879 4.123462 2.798774 4.895509 3.226238 4.271339 1.103016 5.622588 5.014956 6.388774 7.330838 7.027359 8.623723 8.377614 5.860449 0.000000 6.846285 6.098996 2.303656 2.088397 3.930967 5.589986 4.044079 10.631181 4.519438 3.366965 4.860311 2.514445 5.315839 1.099578 4.842813 6.456715 7.874452 8.661445 8.661258 10.004273 10.004116 6.559173 1.805999 0.000000 5.585603 6.145693 3.580688 2.124209 4.411336 4.856993 2.960027 9.109377 4.122891 2.797989 4.895423 3.226862 4.269985 1.103005 5.623217 5.013181 6.387121 7.026304 7.328751 8.376528 8.621786 5.859497 1.793470 1.806062 0.000000 7.813856 2.275318 3.806305 4.510128 2.090078 5.037853 6.024474 13.054171 3.902245 4.699859 2.486409 3.361801 6.136874 5.833921 1.099752 8.843380 10.279012 11.053241 11.052699 12.411038 12.410574 5.207697 6.455303 5.836294 6.455787 0.000000 8.287284 3.582847 2.695233 4.069297 2.128263 5.687683 6.075420 13.320451 4.370573 4.703186 3.230628 2.734765 6.522202 5.121908 1.102211 8.999016 10.484172 11.179656 11.371243 12.581262 12.745070 6.103896 5.937822 4.868388 5.662396 1.810463 0.000000 8.287399 3.582946 2.695229 4.069324 2.128251 5.687811 6.075505 13.320395 4.370655 4.703254 3.230677 2.734686 6.522308 5.121923 1.102209 8.999113 10.484202 11.371770 11.179126 12.745481 12.580767 6.104043 5.661492 4.868707 5.938451 1.810474 1.786399 0.000000 2.464190 7.159504 7.279195 4.981086 6.800009 4.239737 2.763677 4.906769 4.853760 4.101412 6.263616 6.333188 2.900561 4.890642 8.270671 1.099746 2.187665 3.438109 2.733221 4.599864 4.120874 4.909452 4.347536 5.954733 4.701239 8.655125 8.801549 8.617710 0.000000 2.464206 7.159871 7.279719 4.981648 6.800511 4.240031 2.764203 4.906767 4.854199 4.101935 6.264062 6.333758 2.900900 4.891215 8.271143 1.099747 2.187661 2.733172 3.438144 4.120844 4.599887 4.909646 4.703716 5.955019 4.346406 8.655566 8.618064 8.802137 1.793809 0.000000 3.678334 9.007577 9.659846 7.400912 9.016453 6.044360 5.162925 3.426502 6.938121 6.442997 8.306183 8.689751 4.881156 7.342779 10.450430 2.779971 2.189853 1.095470 3.430536 2.178900 3.859522 6.407304 7.220761 8.372226 6.655993 10.712863 10.740318 11.096831 3.786887 2.554104 0.000000 3.678045 9.006653 9.658930 7.400023 9.015451 6.043642 5.162212 3.426505 6.937233 6.442144 8.305212 8.688741 4.880504 7.341984 10.449432 2.779963 2.189853 3.430535 1.095470 3.859523 2.178901 6.406653 6.656551 8.371879 7.218285 10.711853 11.095841 10.739339 2.554195 3.786943 4.357790 0.000000 5.599186 11.279089 12.102793 9.812587 11.438440 8.250705 7.495200 2.090331 9.273395 8.828475 10.655213 11.129304 7.109608 9.686762 12.881607 4.731403 3.443101 2.186259 3.860142 1.095738 3.304419 8.477135 9.430371 10.715194 9.023316 13.100583 13.221109 13.500051 5.567112 4.848372 2.521709 4.954307 0.000000 5.599009 11.278389 12.102093 9.811944 11.437686 8.250206 7.494730 2.090332 9.272762 8.827880 10.654492 11.128550 7.109183 9.686182 12.880834 4.731398 3.443100 3.860140 2.186257 3.304418 1.095737 8.476671 9.024062 10.714931 9.428212 13.099797 13.499344 13.220279 4.848416 5.567147 4.954304 2.521711 4.173245 0.000000 C13H13N5O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.23639999999983 AuxInfo=1/0/N:14,15,18,19,20,21,16,17,9,10,11,13,12,8,6,7,4,5,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.2,19.1,20.1/rA:34SO1O1NNNN2N2C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;s6;s4s7s9;s2s5s9;s3s4s5;s1s6s7;s4;s5;s1;s16;s17;s17;s8s18;s8s19;s6;s14;s14;s14;s15;s15;s15;s16;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8489836 0.1040369 0.0958806 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= 12246 NPrTT= 62607 LenC2= 9826 LenP2D= 30908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.42D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 225 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1323.82287056863 -1322.73124775299 1.091622815640 -1323.57390253685 -0.842654783860 -1324.16288937967 -0.588986842824 -1324.16518471668 -0.002295337009 -1324.19070036984 -0.025515653160 -1324.22891197156 -0.038211601715 -1324.22968820278 -0.000776231221 -1324.22988645622 -0.000198253444 -1324.22992762755 -0.000041171325 -1324.22993041946 -0.000002791915 -1324.22997832155 -0.000047902089 -1324.22997853485 -0.000000213294 -1324.22997851479 0.000000020052 -1324.22997888634 -0.000000371543 -1324.22997890925 -0.000000022910 -1324.22997891100 -0.000000001752 -1324.22997891119 -0.000000000191 -1324.22997891120 -0.000000000012 -1324.22997891122 -0.000000000020 -1324.22997891 20 1.318970337477e+03 -6.442126223180e+03 2.130202166922e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084291. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 6.31D+02 1.40D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.13D+02 2.43D+00. 102 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.08D+00 1.54D-01. 102 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.18D-03 7.74D-03. 89 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.84D-07 5.26D-05. 24 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.91D-11 4.79D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 1.77D-15 5.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 524 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.027 1.668 170.451 -0.006 0.001 128.771 537.128 8.630 376.680 -0.014 -0.004 243.553 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2519.100S 2018-02-14T10:50:24.000+01:00 -88.13040 -18.75175 -18.74996 -14.08819 -14.07517 -14.06479 -14.02609 -14.01416 -10.04704 -10.02602 -10.02025 -9.99751 -9.96532 -9.96255 -9.95753 -9.95231 -9.95231 -9.94006 -9.93555 -9.93553 -9.92672 -7.73144 -5.75502 -5.74957 -5.74043 -0.99353 -0.97520 -0.95739 -0.90210 -0.87961 -0.86452 -0.83729 -0.78757 -0.75484 -0.71860 -0.70961 -0.67640 -0.66005 -0.64495 -0.61013 -0.59121 -0.59023 -0.58538 -0.55980 -0.53352 -0.50729 -0.48338 -0.47181 -0.46440 -0.45889 -0.44292 -0.43852 -0.42260 -0.42030 -0.41200 -0.41060 -0.40259 -0.39244 -0.38605 -0.37429 -0.37253 -0.36638 -0.36015 -0.35453 -0.35081 -0.34851 -0.33529 -0.33290 -0.30845 -0.28048 -0.27291 -0.26442 -0.25796 -0.24371 -0.23914 -0.23644 -0.21997 -0.21606 -0.19910 -0.09162 -0.07908 -0.06666 -0.03739 -0.03486 -0.02057 0.00795 0.04432 0.06158 0.06480 0.06896 0.07856 0.08645 0.09197 0.09628 0.10522 0.12043 0.13057 0.13234 0.13424 0.13912 0.14225 0.14627 0.14970 0.15690 0.16347 0.16677 0.17450 0.17505 0.18579 0.18880 0.19753 0.20871 0.21373 0.23090 0.23358 0.24136 0.24921 0.25302 0.25593 0.26321 0.26738 0.26902 0.28072 0.28203 0.28949 0.28994 0.29686 0.30768 0.30850 0.31426 0.31702 0.32834 0.32890 0.33629 0.33791 0.34891 0.35504 0.36712 0.37160 0.37562 0.38031 0.38304 0.38663 0.39982 0.41743 0.41752 0.42195 0.42570 0.43602 0.44417 0.45858 0.46395 0.47440 0.48389 0.50448 0.51332 0.52663 0.55382 0.55894 0.57121 0.57203 0.57492 0.60232 0.60648 0.61701 0.61720 0.62393 0.62878 0.65042 0.65500 0.65626 0.68724 0.69467 0.72397 0.75616 0.76131 0.77768 0.78168 0.80251 0.81251 0.82481 0.82758 0.83890 0.85210 0.86047 0.87640 0.88039 0.89254 0.91435 0.91510 0.92874 0.93948 0.98319 0.99037 1.00532 1.01846 1.04446 1.05596 1.08023 1.08806 1.09114 1.09550 1.11190 1.13819 1.13996 1.15061 1.18298 1.20519 1.23304 1.26453 1.31231 1.31947 1.40238 1.42354 1.43342 1.47049 1.52090 1.67123 1.70515 5.09760 5.10944 5.20156 7.42992 22.30983 22.33774 22.38124 22.44966 22.48659 22.51830 22.54472 22.55441 22.57845 22.60824 22.63578 22.68501 22.70031 31.44665 31.47116 31.48940 31.49201 31.54866 41.54499 41.55556 191.69141 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.261904 -0.266054 -0.266212 -0.165517 -0.218284 -0.366218 -0.040197 0.000941 0.104269 0.109078 0.137217 0.214064 -0.173637 -0.614159 -0.597605 -0.780374 0.487179 -0.318654 -0.318639 -0.323422 -0.323421 0.344737 0.244592 0.275514 0.244599 0.268866 0.251012 0.251011 0.302037 0.302018 0.241594 0.241597 0.245080 0.245081 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O N N N N N C C C C C C C C C C C C C 0.261904 -0.266054 -0.266212 -0.165517 -0.218284 -0.021481 -0.040197 0.000941 0.104269 0.109078 0.137217 0.214064 -0.173637 0.150546 0.173284 -0.176319 0.487179 -0.077060 -0.077042 -0.078341 -0.078340 0.00000 7.31122097e-01 3.36190511e-01 -2.44317133e-04 3.35026928e+02 1.66846279e+00 1.70451438e+02 -6.38530617e-03 7.79040195e-04 1.28771032e+02 -4.4810 0.0010 0.0013 0.0019 5.1727 6.0631 10.0380 20.8074 35.6857 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6403 20.7997 35.6645 39.5436 72.3276 83.0851 99.3254 105.2050 114.5939 121.3083 160.6982 182.8653 214.0405 235.2493 290.5067 305.6076 321.9367 337.9766 357.5355 364.3979 365.7795 376.4116 400.2934 475.0246 486.2726 492.9012 553.5778 586.3138 627.5794 636.7282 652.1526 662.2301 678.2537 679.4373 703.8114 739.7085 753.5532 765.4720 809.6357 843.0379 883.9007 892.2839 925.7966 935.6443 960.4908 968.1477 968.6781 977.2640 1038.2074 1062.3760 1077.7124 1101.2920 1122.4933 1129.7799 1131.7713 1167.3848 1192.0479 1216.9425 1227.5857 1228.8332 1256.4617 1261.3384 1287.8697 1307.2178 1327.9018 1334.6333 1371.3397 1391.7317 1404.1130 1418.4435 1429.5143 1448.9723 1466.8850 1472.0398 1473.9392 1478.5811 1479.9527 1511.2533 1559.4245 1578.8092 1586.9632 1616.6208 1657.4187 3006.0499 3012.2740 3057.4378 3095.0791 3104.4754 3132.2816 3133.3262 3136.8660 3138.5933 3138.6617 3153.1030 3159.2936 3587.7256 5.6833 3.8435 4.4431 7.5000 4.3989 1.0980 6.9949 1.3129 3.5437 3.5755 7.3836 4.6966 9.2215 6.4179 3.3480 5.9765 2.3644 4.1602 7.1925 7.7789 2.4712 7.0243 7.5396 8.4315 7.9790 5.2559 6.5090 6.7568 11.6262 1.3330 4.9634 6.8650 7.2874 4.5090 11.2117 11.4071 2.9618 4.9062 3.1703 1.8403 1.2795 1.4770 4.5795 6.0517 6.6875 1.6377 2.7167 1.4981 3.2301 2.2130 1.5320 4.0888 1.0748 1.3009 1.3006 1.8838 3.3304 1.4177 2.3453 1.9744 1.5501 5.3690 6.9051 8.2079 11.4062 1.3095 4.9778 3.0206 1.9796 1.3130 1.2820 1.1146 2.0217 1.0430 1.2140 1.0672 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