Gaussian 09 GINC-KIMIK2119 CBGUSER 000131768 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 314.2544999999998 0 1 AuxInfo=1/0/N:23,22,20,19,18,12,21,13,16,15,17,8,11,10,9,14,7,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2,20.1,23.3/rA:40S3OOO1NN2N2C3C3C3C3C3CC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;;;;;s5s6s8;s2s8;s5;s8;s2;s6s7s11;s10;s1s13;s3s15;s12s17;s11;s19;s7s20;s1;s3;s5;s12;s13;s13;s15;s16;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29481.inp" -scrdir="/scratch/" chk=000131768.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131768 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 5 5 5 6 6 7 7 8 8 8 10 11 11 12 12 13 13 13 15 15 16 16 17 18 19 19 20 20 21 22 22 22 23 23 23 4 16 22 10 13 17 23 9 11 24 9 14 14 21 9 10 12 15 14 19 18 25 16 26 27 17 28 29 30 18 31 20 32 21 33 34 35 36 37 38 39 40 1.496 1.8226 1.808 1.3638 1.4255 1.3611 1.4268 1.369 1.3683 1.0116 1.3154 1.3721 1.3563 1.354 1.4432 1.3958 1.3956 1.3949 1.3903 1.3906 1.3947 1.0872 1.5175 1.0973 1.0956 1.3948 1.0869 1.0948 1.094 1.395 1.0847 1.3923 1.0829 1.3908 1.0852 1.0869 1.0925 1.0925 1.0927 1.0953 1.095 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 4 4 16 10 17 9 9 11 9 14 9 9 10 5 5 6 2 2 8 5 5 14 8 8 18 2 2 2 16 16 26 6 6 7 10 10 17 1 1 1 13 13 29 3 3 15 12 12 17 11 11 20 19 19 21 7 7 20 1 1 1 35 35 36 3 3 3 38 38 39 1 1 1 2 3 5 5 5 6 7 8 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 22 22 13 23 11 24 24 14 21 10 12 12 6 8 8 8 15 15 14 19 19 18 25 25 16 26 27 26 27 27 7 11 11 17 28 28 13 29 30 29 30 30 15 18 18 17 31 31 20 32 32 21 33 33 20 34 34 35 36 37 36 37 37 38 39 40 39 40 40 107.0052 107.7527 95.3305 116.97 117.067 107.5742 126.9175 125.4998 104.7116 114.1315 120.9322 119.1742 119.8936 112.1176 121.8914 125.991 121.187 118.7667 120.0463 104.4216 133.6039 121.9744 120.0549 121.9479 117.9909 109.6901 109.2192 110.7504 110.4064 108.2862 108.4755 125.6775 111.1749 123.1475 120.0033 120.8893 119.0966 111.0787 106.8809 108.9516 109.9839 110.5766 109.2805 120.0117 119.9894 119.9988 120.0031 116.1807 123.8158 115.5344 122.3958 122.0698 119.2238 120.3519 120.4242 125.9883 114.3106 119.7011 109.5616 108.5437 110.0426 109.2562 110.1014 109.3076 111.5548 107.1647 111.5576 106.9647 112.2824 106.9605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 4 4 4 22 22 22 4 4 4 16 16 16 13 13 10 10 10 23 23 17 17 17 11 11 24 24 9 9 24 24 14 14 9 9 21 21 14 14 10 10 12 12 9 9 12 12 9 9 10 10 2 2 8 8 5 5 19 19 5 5 14 14 8 8 25 25 2 2 2 26 26 26 27 27 27 10 10 28 28 3 3 15 15 11 11 32 32 19 19 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 16 16 16 16 16 16 22 22 22 22 22 22 10 10 13 13 13 17 17 23 23 23 9 9 9 9 11 11 11 11 9 9 14 14 14 14 21 21 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 14 14 14 14 19 19 19 19 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 13 29 30 13 29 30 35 36 37 35 36 37 8 15 16 26 27 15 18 38 39 40 6 8 6 8 14 19 14 19 5 8 7 11 6 11 20 34 5 6 5 6 2 15 2 15 18 25 18 25 17 28 17 28 6 7 6 7 20 32 20 32 17 31 17 31 1 29 30 1 29 30 1 29 30 3 18 3 18 12 31 12 31 21 33 21 33 7 34 7 34 -68.9989 171.0194 53.0474 -179.4111 60.6073 -57.3648 -172.7179 68.0498 -51.5279 -62.9453 177.8223 58.2447 -119.9871 60.0032 179.3649 58.2376 -61.1663 179.9774 -0.0006 -63.2755 179.9579 63.1948 -0.0002 -179.9891 178.9815 -1.0074 0.0126 179.9986 -178.9874 0.9986 -0.0124 179.9759 -179.9869 0.0208 179.9959 -0.0126 0.019 -179.982 150.0136 -29.9737 -30.011 150.0017 -0.0153 179.9945 -179.9906 0.0193 -179.996 -0.9317 -0.0204 179.044 -179.9988 1.2096 -0.0084 -178.8 -0.0209 179.9866 179.991 -0.0015 -179.9737 0.0143 0.0104 179.9983 0.0106 179.8113 -179.0903 0.7104 -58.3758 59.7437 -179.472 62.0331 -179.8474 -59.0631 -179.3445 -61.2249 59.5594 -179.9794 -0.0014 -1.1662 178.8118 179.9783 0.1935 0.0003 -179.7845 -0.0047 179.9898 -179.9927 0.0018 -0.0107 179.9904 179.9948 -0.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 240 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 40 40 40 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= 15576 NPrTT= 79139 LenC2= 13179 LenP2D= 40707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.70D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00271 0.00281 0.00594 0.01210 0.01340 0.01574 0.01937 0.02072 0.02086 0.02137 0.02156 0.02158 0.02159 0.02160 0.02167 0.02170 0.02177 0.02190 0.02197 0.02200 0.02205 0.02209 0.02239 0.02251 0.02274 0.02437 0.03404 0.04594 0.04799 0.05966 0.06303 0.07489 0.07763 0.07883 0.08475 0.09990 0.10719 0.11035 0.11261 0.12441 0.13602 0.14527 0.15589 0.15799 0.15953 0.15995 0.16000 0.16000 0.16002 0.16006 0.16020 0.16047 0.16146 0.16411 0.17919 0.22081 0.22129 0.22255 0.22984 0.23362 0.23500 0.23711 0.23962 0.24508 0.24680 0.24883 0.24947 0.25015 0.25060 0.25374 0.25913 0.27595 0.31193 0.32092 0.33755 0.34160 0.34203 0.34260 0.34278 0.34323 0.34357 0.34522 0.34534 0.34629 0.35124 0.35184 0.35264 0.35371 0.35638 0.35779 0.39747 0.39858 0.40679 0.41862 0.42410 0.43206 0.44841 0.45211 0.45677 0.45822 0.46417 0.46557 0.46785 0.47061 0.48005 0.49269 0.51136 0.51723 0.53228 0.54068 0.55761 0.61146 0.62267 RFO step: Lambda=-6.33070409D-08. 1 2 0.00107712 0.00000072 0.00000040 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.17530 3.72945 3.63750 2.62286 2.78412 2.64455 2.77060 2.67983 2.63299 1.92552 2.55013 2.65892 2.57465 2.57570 2.77825 2.71116 2.67679 2.66299 2.73255 2.65845 2.66528 2.07207 2.85993 2.10336 2.09482 2.67490 2.06411 2.07956 2.08244 2.67645 2.06490 2.67131 2.06927 2.69367 2.06819 2.07118 2.08129 2.07753 2.07948 2.09207 2.07789 2.09195 1.77371 1.81154 1.66577 2.08091 2.05355 1.87853 2.18268 2.21681 1.83838 2.01122 2.13496 2.09555 2.05266 1.95191 2.09609 2.23425 2.02576 2.15184 2.10530 1.82858 2.34746 2.10712 2.13994 2.07352 2.06856 1.83682 1.93487 1.91966 1.90874 1.93610 1.92599 2.20102 1.92737 2.15480 2.09580 2.12729 2.05981 1.85962 1.86743 1.84127 1.96904 1.94909 1.96725 2.00265 2.17574 2.10480 2.06781 2.09133 2.12383 2.01660 2.14539 2.12120 2.10068 2.10256 2.07994 2.17594 2.01726 2.08999 1.90873 1.85513 1.85632 1.94188 1.96121 1.93530 1.94134 1.83352 1.94100 1.91532 1.91552 1.91559 -0.76803 -2.87849 1.30594 -2.60612 1.56661 -0.53215 -2.84442 1.34073 -0.72260 -1.03966 -3.13769 1.08216 3.06280 -0.10421 -3.08370 1.13762 -0.99724 -3.12685 0.01479 -1.08557 3.12651 1.05525 0.00507 3.10388 3.04395 -0.14043 -0.00290 3.13025 -3.03918 0.09396 -0.00487 -3.09948 -3.13789 0.00295 3.13726 -0.00348 -0.00081 -3.14144 2.51582 -0.67618 -0.62997 2.46121 -0.03957 3.12672 3.10613 -0.01077 -3.13132 -0.04232 0.00626 3.09527 -3.10815 0.00713 0.00690 3.12218 0.00004 3.14090 -3.13455 0.00631 -3.13643 0.00692 -0.00434 3.13902 0.00217 3.12234 -3.08698 0.03319 -1.32026 0.72383 2.96085 0.75912 2.80322 -1.24295 2.88743 -1.35166 0.88536 -3.13967 0.00188 0.02723 -3.11441 3.13519 0.01545 -0.00635 -3.12610 0.00034 -3.14096 3.14020 -0.00110 0.00241 -3.14018 -3.13947 0.00112 0.00005 -0.00009 -0.00001 0.00002 0.00000 0.00006 0.00002 0.00004 -0.00002 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00036 -0.00017 -0.00005 -0.00008 0.00004 -0.00005 0.00007 0.00004 0.00000 0.00004 0.00005 0.00001 0.00000 0.00000 0.00007 -0.00003 -0.00004 0.00005 0.00000 0.00000 0.00001 0.00009 0.00007 -0.00003 0.00004 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00002 0.00003 0.00004 -0.00010 0.00011 0.00010 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00006 0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00003 -0.00005 0.00002 -0.00004 0.00007 0.00014 -0.00011 0.00011 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0.00006 0.00010 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00102 -0.00104 -0.00108 -0.00103 -0.00105 -0.00109 -0.00010 -0.00007 -0.00001 -0.00025 -0.00022 -0.00016 -0.00061 -0.00037 0.00057 0.00046 0.00052 0.00000 -0.00007 0.00013 0.00012 0.00014 -0.00014 -0.00004 -0.00013 -0.00003 0.00006 0.00000 0.00006 -0.00001 0.00015 0.00004 -0.00004 -0.00011 -0.00008 0.00000 -0.00001 0.00001 -0.00012 0.00000 -0.00018 -0.00006 0.00001 -0.00021 0.00007 -0.00015 0.00012 0.00011 0.00006 0.00005 -0.00014 -0.00016 0.00011 0.00008 0.00003 -0.00004 0.00008 0.00001 0.00005 0.00003 -0.00002 -0.00004 0.00007 0.00001 0.00008 0.00003 0.00038 0.00055 0.00051 0.00043 0.00059 0.00055 0.00043 0.00060 0.00056 -0.00003 0.00003 -0.00001 0.00006 -0.00005 0.00001 -0.00012 -0.00006 0.00001 0.00001 0.00004 0.00003 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00073 -0.00010 0.00001 -0.00005 0.00011 0.00002 0.00009 -0.00002 0.00000 0.00002 0.00004 -0.00005 -0.00001 -0.00004 0.00008 -0.00004 -0.00009 0.00006 -0.00001 -0.00001 0.00001 0.00011 0.00002 -0.00004 0.00004 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00012 -0.00007 0.00016 0.00005 0.00001 0.00000 -0.00004 0.00005 -0.00001 0.00001 -0.00009 0.00011 -0.00002 0.00000 -0.00001 0.00003 -0.00005 0.00002 0.00003 0.00001 0.00003 -0.00004 0.00001 -0.00004 0.00003 -0.00010 0.00008 0.00013 0.00001 0.00009 -0.00020 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00004 0.00009 0.00027 -0.00003 -0.00017 -0.00003 -0.00009 -0.00007 0.00005 0.00002 -0.00001 0.00009 -0.00008 0.00002 0.00001 -0.00003 0.00001 0.00005 -0.00005 -0.00002 0.00005 -0.00003 0.00015 -0.00007 -0.00009 -0.00004 0.00004 0.00000 0.00001 0.00000 0.00003 0.00006 -0.00011 0.00003 -0.00135 -0.00134 -0.00136 -0.00130 -0.00129 -0.00130 -0.00022 -0.00022 -0.00014 -0.00031 -0.00031 -0.00023 -0.00055 -0.00038 0.00039 0.00041 0.00051 -0.00017 -0.00022 0.00015 0.00007 0.00003 -0.00039 -0.00005 -0.00028 0.00005 0.00014 0.00016 0.00004 0.00005 0.00046 0.00009 -0.00017 -0.00036 -0.00017 0.00005 -0.00001 0.00001 -0.00026 0.00014 -0.00034 0.00005 -0.00002 -0.00019 0.00006 -0.00011 0.00010 0.00009 0.00001 0.00000 -0.00007 -0.00009 0.00011 0.00009 0.00013 -0.00005 0.00012 -0.00007 0.00002 -0.00004 0.00004 -0.00001 0.00007 0.00001 0.00009 0.00002 0.00030 0.00059 0.00030 0.00034 0.00063 0.00034 0.00016 0.00044 0.00015 -0.00006 -0.00002 -0.00004 0.00000 -0.00002 0.00004 -0.00007 -0.00001 0.00000 -0.00002 0.00005 0.00003 -0.00001 -0.00003 0.00000 -0.00001 3.17529 3.72872 3.63741 2.62287 2.78407 2.64467 2.77062 2.67991 2.63297 1.92552 2.55015 2.65897 2.57461 2.57569 2.77821 2.71124 2.67674 2.66290 2.73261 2.65844 2.66527 2.07208 2.86004 2.10338 2.09478 2.67494 2.06412 2.07955 2.08246 2.67646 2.06488 2.67131 2.06927 2.69369 2.06819 2.07117 2.08127 2.07753 2.07948 2.09209 2.07786 2.09197 1.77359 1.81147 1.66593 2.08096 2.05356 1.87853 2.18264 2.21686 1.83837 2.01123 2.13487 2.09567 2.05264 1.95191 2.09608 2.23427 2.02571 2.15186 2.10534 1.82858 2.34749 2.10708 2.13995 2.07348 2.06859 1.83672 1.93495 1.91980 1.90875 1.93620 1.92579 2.20100 1.92737 2.15482 2.09577 2.12728 2.05984 1.85971 1.86770 1.84124 1.96886 1.94906 1.96717 2.00258 2.17579 2.10482 2.06780 2.09143 2.12375 2.01662 2.14540 2.12117 2.10069 2.10261 2.07989 2.17592 2.01731 2.08996 1.90888 1.85506 1.85623 1.94184 1.96125 1.93530 1.94136 1.83352 1.94102 1.91538 1.91541 1.91562 -0.76938 -2.87983 1.30459 -2.60742 1.56532 -0.53345 -2.84464 1.34052 -0.72273 -1.03997 -3.13800 1.08194 3.06224 -0.10460 -3.08330 1.13802 -0.99673 -3.12702 0.01457 -1.08543 3.12658 1.05528 0.00469 3.10383 3.04367 -0.14037 -0.00276 3.13041 -3.03915 0.09402 -0.00442 -3.09939 -3.13806 0.00258 3.13710 -0.00342 -0.00082 -3.14143 2.51557 -0.67605 -0.63031 2.46126 -0.03959 3.12653 3.10619 -0.01088 -3.13123 -0.04223 0.00628 3.09527 -3.10822 0.00704 0.00701 3.12227 0.00017 3.14084 -3.13443 0.00624 -3.13642 0.00689 -0.00430 3.13900 0.00224 3.12235 -3.08689 0.03321 -1.31996 0.72442 2.96115 0.75946 2.80385 -1.24261 2.88758 -1.35122 0.88551 -3.13974 0.00186 0.02719 -3.11440 3.13517 0.01548 -0.00642 -3.12611 0.00034 -3.14098 3.14025 -0.00107 0.00240 -3.14021 -3.13947 0.00111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000012 0.005441 0.001077 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.759033e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 3 3 5 5 5 6 6 7 7 8 8 8 10 11 11 12 12 13 13 13 15 15 16 16 17 18 19 19 20 20 21 22 22 22 23 23 23 4 16 22 10 13 17 23 9 11 24 9 14 14 21 9 10 12 15 14 19 18 25 16 26 27 17 28 29 30 18 31 20 32 21 33 34 35 36 37 38 39 40 1.6803 1.9735 1.9249 1.388 1.4733 1.3994 1.4661 1.4181 1.3933 1.0189 1.3495 1.407 1.3624 1.363 1.4702 1.4347 1.4165 1.4092 1.446 1.4068 1.4104 1.0965 1.5134 1.113 1.1085 1.4155 1.0923 1.1005 1.102 1.4163 1.0927 1.4136 1.095 1.4254 1.0944 1.096 1.1014 1.0994 1.1004 1.1071 1.0996 1.107 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 4 4 16 10 17 9 9 11 9 14 9 9 10 5 5 6 2 2 8 5 5 14 8 8 18 2 2 2 16 16 26 6 6 7 10 10 17 1 1 1 13 13 29 3 3 15 12 12 17 11 11 20 19 19 21 7 7 20 1 1 1 35 35 36 3 3 3 38 38 39 1 1 1 2 3 5 5 5 6 7 8 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 16 22 22 13 23 11 24 24 14 21 10 12 12 6 8 8 8 15 15 14 19 19 18 25 25 16 26 27 26 27 27 7 11 11 17 28 28 13 29 30 29 30 30 15 18 18 17 31 31 20 32 32 21 33 33 20 34 34 35 36 37 36 37 37 38 39 40 39 40 40 101.6261 103.7938 95.4414 119.2271 117.6597 107.6321 125.0582 127.0141 105.3311 115.2342 122.3243 120.0664 117.6089 111.8364 120.0973 128.0129 116.0676 123.2913 120.6249 104.7697 134.4994 120.7293 122.6095 118.8042 118.5197 105.242 110.8596 109.9886 109.3629 110.9306 110.3509 126.1094 110.4299 123.4607 120.0807 121.8845 118.0182 106.5482 106.9957 105.4969 112.8175 111.6746 112.7154 114.7434 124.6606 120.5959 118.477 119.8246 121.6866 115.5426 122.9217 121.5356 120.3604 120.4679 119.1717 124.672 115.5803 119.7477 109.3622 106.2914 106.3593 111.2617 112.3689 110.8845 111.2306 105.053 111.2109 109.7398 109.7512 109.7555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 4 4 4 22 22 22 4 4 4 16 16 16 13 13 10 10 10 23 23 17 17 17 11 11 24 24 9 9 24 24 14 14 9 9 21 21 14 14 10 10 12 12 9 9 12 12 9 9 10 10 2 2 8 8 5 5 19 19 5 5 14 14 8 8 25 25 2 2 2 26 26 26 27 27 27 10 10 28 28 3 3 15 15 11 11 32 32 19 19 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 16 16 16 16 16 16 22 22 22 22 22 22 10 10 13 13 13 17 17 23 23 23 9 9 9 9 11 11 11 11 9 9 14 14 14 14 21 21 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 14 14 14 14 19 19 19 19 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 13 29 30 13 29 30 35 36 37 35 36 37 8 15 16 26 27 15 18 38 39 40 6 8 6 8 14 19 14 19 5 8 7 11 6 11 20 34 5 6 5 6 2 15 2 15 18 25 18 25 17 28 17 28 6 7 6 7 20 32 20 32 17 31 17 31 1 29 30 1 29 30 1 29 30 3 18 3 18 12 31 12 31 21 33 21 33 7 34 7 -44.0049 -164.9252 74.8251 -149.3198 89.7599 -30.4897 -162.973 76.8184 -41.4017 -59.5679 -179.7765 62.0034 175.4854 -5.971 -176.6829 65.1807 -57.1377 -179.1551 0.8474 -62.1988 179.1356 60.4615 0.2907 177.8393 174.4055 -8.0459 -0.1662 179.35 -174.1325 5.3838 -0.2792 -177.5871 -179.7876 0.1689 179.752 -0.1991 -0.0462 -179.991 144.1461 -38.7425 -36.0945 141.0169 -2.2671 179.1477 177.9679 -0.6174 -179.4116 -2.4247 0.3589 177.3458 -178.0841 0.4083 0.3956 178.8879 0.0023 179.9602 -179.5963 0.3616 -179.7044 0.3966 -0.2486 179.8524 0.1243 178.8967 -176.8707 1.9016 -75.6456 41.4726 169.6443 43.4945 160.6126 -71.2157 165.4373 -77.4445 50.7272 -179.89 0.1076 1.5601 -178.4423 179.6333 0.885 -0.364 -179.1123 0.0195 -179.9637 179.92 -0.0632 0.1382 -179.9192 -179.8784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2544999999998 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AuxInfo=1/0/N:23,22,20,19,18,12,21,13,16,15,17,8,11,10,9,14,7,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2,20.1,23.3/rA:40S3OOO1NN2N2C3C3C3C3C3CC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;;;;;s5s6s8;s2s8;s5;s8;s2;s6s7s11;s10;s1s13;s3s15;s12s17;s11;s19;s7s20;s1;s3;s5;s12;s13;s13;s15;s16;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.214293 0.000000 7.373300 4.832107 0.000000 1.680297 3.636912 6.726123 0.000000 6.098621 4.106737 6.549928 6.733544 0.000000 4.934354 2.905638 6.625506 5.935116 2.292533 0.000000 6.093005 5.103169 9.086376 7.443189 3.561557 2.468914 0.000000 5.297843 2.394746 4.245197 5.580452 2.502693 2.534982 4.919749 0.000000 5.232075 2.831152 5.715307 5.890885 1.418103 1.349471 3.515486 1.470187 0.000000 4.447396 1.387958 3.678688 4.543744 3.752299 3.162983 5.600078 1.434684 2.544689 0.000000 6.355059 4.807106 7.845644 7.269121 1.393320 2.343306 2.473798 3.660562 2.269219 4.773162 0.000000 6.590702 3.681515 3.746665 6.667502 2.989189 3.704750 5.932770 1.416496 2.500920 2.438930 4.303938 0.000000 2.808322 1.473291 5.063913 2.983924 5.571868 4.222612 6.220120 3.756727 4.299411 2.468586 6.215277 4.906681 0.000000 5.659721 4.184694 7.858154 6.793796 2.249338 1.407042 1.362447 3.636541 2.192007 4.461450 1.446003 4.609117 5.475561 0.000000 5.199224 2.461592 2.370713 4.884018 4.920668 4.536268 6.990814 2.470621 3.829165 1.409195 6.062707 2.809356 2.885692 5.839907 0.000000 1.973540 2.373470 6.576490 2.838102 6.069376 4.418217 5.904758 4.747796 4.870764 3.691523 6.404792 6.052382 1.513411 5.461106 4.359366 0.000000 6.522815 3.739541 1.399438 6.117783 5.167372 5.267125 7.716955 2.849548 4.319355 2.447249 6.450089 2.429014 4.300837 6.471421 1.415494 5.767360 0.000000 7.139400 4.228789 2.493756 6.923402 4.372424 4.943644 7.270296 2.479719 3.813138 2.842688 5.706095 1.410405 5.153535 5.963558 2.459750 6.504092 1.416317 0.000000 7.375364 6.158350 9.131264 8.336967 2.582265 3.666608 2.916968 5.015298 3.665404 6.153941 1.406792 5.514867 7.538464 2.479697 7.424942 7.614912 7.746367 6.906873 0.000000 7.689973 6.800556 10.219724 8.862684 3.755901 4.149292 2.469841 6.003632 4.558629 7.016920 2.385844 6.663277 8.081774 2.755389 8.361925 7.916159 8.821680 8.071329 1.413598 0.000000 7.088386 6.316044 10.153243 8.429983 4.088100 3.647378 1.363002 5.919031 4.455586 6.740710 2.740928 6.791430 7.472248 2.301608 8.130732 7.131290 8.762412 8.180128 2.463127 1.425428 0.000000 1.924885 4.884737 8.979687 2.840936 7.839552 6.433783 7.180114 7.104856 6.959056 6.194892 7.908856 8.430725 4.153464 7.046621 6.861627 2.884529 8.237868 8.952256 8.826839 8.906250 8.126181 0.000000 8.753597 6.153493 1.466140 8.079037 7.232167 7.620598 10.034886 5.157831 6.594429 4.897197 8.577196 4.297279 6.503864 8.760738 3.717483 8.012746 2.452129 2.888678 9.777964 10.951485 11.017892 10.405452 0.000000 6.616964 4.633975 6.392794 7.044404 1.018940 3.259011 4.520818 2.779168 2.170081 4.066617 2.165397 2.853580 6.076437 3.243868 5.044895 6.712281 5.069299 4.131631 2.999969 4.338387 4.902629 8.432475 6.922503 0.000000 7.372671 4.560015 4.643813 7.555113 2.713497 3.913438 5.842909 2.169207 2.699818 3.433703 3.974231 1.096493 5.875862 4.531156 3.905027 6.916204 3.417833 2.160631 5.020795 6.232949 6.531085 9.217526 4.950512 2.415066 0.000000 2.788396 2.139461 4.831992 2.316223 6.022378 5.008928 7.034506 4.170234 4.870392 2.824920 6.780769 5.176040 1.113048 6.212131 2.895199 2.155524 4.248944 5.238262 8.072709 8.713200 8.220351 4.168846 6.273658 6.377981 6.193557 0.000000 3.814572 2.125083 4.801160 3.934048 6.124914 4.658381 6.718875 4.073728 4.763711 2.753819 6.802315 5.080183 1.108529 5.996913 2.851806 2.172072 4.193928 5.159372 8.168680 8.700352 8.029650 4.910066 6.238911 6.643819 6.075404 1.823704 0.000000 5.021275 2.757838 2.533152 4.501626 5.880963 5.275081 7.678080 3.472186 4.732001 2.192026 6.956364 3.900912 2.583909 6.613997 1.092278 4.091974 2.156218 3.433081 8.325785 9.195320 8.869921 6.513962 3.996726 6.043623 4.996623 2.370237 2.395136 0.000000 2.524975 2.511170 7.055289 3.754759 5.708968 3.791546 5.029418 4.663763 4.514554 3.852658 5.853903 6.031901 2.189321 4.747088 4.755981 1.100457 6.110684 6.667197 7.026921 7.189931 6.284798 3.301768 8.447858 6.476491 6.784289 3.077901 2.664957 4.683677 0.000000 2.504273 3.355422 7.085234 3.117011 7.163995 5.456409 6.844186 5.739311 5.941245 4.582426 7.487248 6.992812 2.176395 6.494174 5.032171 1.101982 6.443354 7.318647 8.685706 8.928454 8.074138 2.701399 8.546486 7.802105 7.899326 2.588515 2.478741 4.558260 1.833558 0.000000 8.204855 5.320863 2.794981 7.928524 5.022064 5.843286 8.073416 3.459407 4.672339 3.935164 6.358488 2.171681 6.226536 6.759452 3.458724 7.592760 2.196764 1.092698 7.453487 8.676557 8.898776 10.028547 2.596616 4.632852 2.477639 6.270406 6.186685 4.342860 7.752436 8.392299 0.000000 8.086382 6.849921 9.399078 8.908013 2.979444 4.546121 4.011908 5.480989 4.281124 6.698521 2.202853 5.759255 8.258021 3.490967 7.878803 8.437596 8.049333 7.096690 1.095011 2.194654 3.465011 9.607626 9.918386 3.030820 5.137049 8.696796 8.910866 8.821848 7.932124 9.524518 7.519771 0.000000 8.601845 7.871746 11.238552 9.782362 4.717832 5.243596 3.433430 7.047774 5.618759 8.085706 3.395130 7.639059 9.141009 3.847674 9.421105 8.928175 9.843832 9.043021 2.182885 1.094440 2.179556 9.743682 11.924605 5.180670 7.137189 9.750236 9.780140 10.262601 8.196812 9.926284 9.595022 2.541281 0.000000 7.639983 7.125971 11.129369 9.084802 5.178898 4.540244 2.085443 6.918855 5.470100 7.659797 3.836941 7.832350 8.178103 3.282557 9.056309 7.678242 9.747734 9.210439 3.452115 2.187114 1.096019 8.461950 12.028539 5.998228 7.588629 8.965435 8.712801 9.744246 6.764515 8.544263 9.943233 4.369197 2.502717 0.000000 2.514742 5.092371 9.465011 3.771579 7.886629 6.264808 6.738840 7.286769 6.987502 6.465805 7.799576 8.666618 4.458115 6.792998 7.254200 3.001316 8.646472 9.289946 8.676808 8.600288 7.683323 1.101370 10.897129 8.583513 9.398874 4.727692 5.111384 6.975225 3.063480 2.811699 10.379408 9.538217 9.418352 7.904904 0.000000 2.470038 5.650780 9.672377 3.150965 8.266454 7.063323 7.640017 7.742611 7.532093 6.912199 8.285907 9.044413 5.036094 7.536423 7.593335 3.870162 8.926676 9.593913 9.086723 9.145520 8.452690 1.099381 11.067031 8.800132 9.790240 4.919184 5.875241 7.276408 4.271234 3.770505 10.651411 9.805130 9.907410 8.760572 1.816538 0.000000 2.471701 5.128257 8.816470 2.852819 8.484738 7.042307 8.012765 7.453311 7.500124 6.380270 8.677724 8.725889 4.114708 7.803980 6.842170 2.982133 8.226470 9.090270 9.681813 9.827935 9.036622 1.100415 10.261415 9.047212 9.595712 4.002966 4.716801 6.329419 3.624213 2.437533 10.156879 10.457059 10.704927 9.400626 1.829317 1.811653 0.000000 9.275792 6.443319 2.133244 8.766030 7.218018 7.585018 9.945316 5.219877 6.595277 5.140582 8.523374 4.233350 6.902153 8.696363 4.097048 8.388158 2.782414 2.882220 9.706174 10.855899 10.915093 10.933945 1.107076 6.943992 4.743591 6.837665 6.547396 4.509328 8.700651 8.951093 2.388479 9.854673 11.819661 11.911961 11.333672 11.649154 10.827978 0.000000 9.311136 6.879238 2.048416 8.502711 8.279068 8.569433 11.009437 6.133562 7.589977 5.712617 9.620011 5.361000 7.033106 9.753708 4.418499 8.544505 3.326026 3.960048 10.838095 11.999349 12.028431 10.870665 1.099573 7.980702 6.045961 6.710306 6.694825 4.454363 9.064835 8.965964 3.690590 10.989400 12.982574 13.026664 11.408234 11.534628 10.624819 1.804707 0.000000 8.897933 6.411692 2.132951 8.177905 7.025457 7.730272 10.085414 5.203727 6.582683 5.121117 8.407495 4.219109 6.895967 8.763454 4.080459 8.380949 2.769825 2.869013 9.522375 10.771211 10.972956 10.631913 1.107013 6.572445 4.750477 6.594000 6.795902 4.484518 8.821663 8.993945 2.393975 9.549974 11.697502 12.019318 11.171040 11.207515 10.558863 1.810913 1.804829 0.000000 0.2195763 0.1675863 0.1016224 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= 260 260 260 260 260 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 79139 LenC2= 12860 LenP2D= 39353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.52D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1405.87553706872 -1405.29696678643 0.578570282286 -1405.98825518938 -0.691288402953 -1406.25270979538 -0.264454605998 -1406.33073356377 -0.078023768383 -1406.35386917869 -0.023135614927 -1406.35672876015 -0.002859581454 -1406.35726877382 -0.000540013676 -1406.35734985310 -0.000081079279 -1406.35735642147 -0.000006568365 -1406.35747505709 -0.000118635620 -1406.35747396449 0.000001092602 -1406.35747626595 -0.000002301466 -1406.35747648600 -0.000000220051 -1406.35747655632 -0.000000070323 -1406.35747655846 -0.000000002133 -1406.35747655868 -0.000000000226 -1406.35747655876 -0.000000000073 -1406.35747655876 -0.000000000004 -1406.35747656 19 1.402954749079e+03 -7.405806346046e+03 2.543621868369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680218. IVT= 244390 IEndB= 244390 NGot= 2818572288 MDV= 2129065143 LenX= 2129065143 LenY= 2128990718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17742248e+00 -1.09483263e+00 7.18023555e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016739970 -0.020477049 -0.142495995 0.022223769 0.003477300 -0.022513602 -0.016936039 0.029026992 -0.003921162 0.038067277 -0.033002763 0.147957789 -0.007293093 -0.029400500 0.021945154 0.005004060 0.026144079 -0.023055170 0.003211400 0.003731619 -0.004010179 0.019018018 -0.012275138 0.000004335 -0.026007814 0.009918595 -0.000470707 -0.021760481 0.003181066 0.000483121 0.004713155 -0.025103964 0.018111115 -0.011462733 -0.000749232 0.001143693 0.000040559 0.017790522 0.015780508 0.027123745 0.023930819 -0.022662979 -0.010131723 0.008670265 -0.001243039 -0.031960437 0.009052545 -0.005560570 0.005160659 -0.010973737 0.001764909 0.011129061 -0.023276405 0.003925726 -0.003799755 -0.008462551 0.007252338 0.004468126 -0.015026117 0.011198028 0.011955247 0.020801414 -0.018115333 0.014120177 0.031993328 -0.006831380 -0.020851923 -0.003912314 0.001170073 -0.004168367 -0.001852453 0.004236781 0.004453214 -0.004227219 -0.001045426 0.002045491 -0.001475575 0.008508304 -0.008729787 0.004397424 0.002423765 -0.001924558 0.004310076 -0.000658314 -0.001879622 0.001791364 -0.005581520 -0.000431674 0.003957078 0.006730207 -0.006663730 -0.000869513 0.000216626 -0.000377640 -0.006609926 0.005335914 0.005592511 -0.002037764 0.000890448 0.006738312 0.001123712 -0.001778669 -0.001151177 0.002459578 -0.005740183 0.004541716 -0.002247140 0.000057339 -0.000719831 0.005383931 0.005326905 0.003058369 -0.007913178 -0.002805960 -0.003143676 0.005549167 -0.000699627 0.003469164 -0.006798336 0.004726738 0.147957789 0.022681172 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1406.42311869596 -1406.42314515321 -0.000026457252 -1406.42314109100 0.000004062213 -1406.42314617886 -0.000005087858 -1406.42313827009 0.000007908766 -1406.42313814634 0.000000123754 -1406.42313841875 -0.000000272415 -1406.42313871560 -0.000000296845 -1406.42313874919 -0.000000033593 -1406.42313875008 -0.000000000888 -1406.42313875022 -0.000000000144 -1406.42313875020 0.000000000022 -1406.42313875 12 1.400655134520e+03 -7.215576709346e+03 2.449873154779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680218. IVT= 244390 IEndB= 244390 NGot= 2818572288 MDV= 2129065143 LenX= 2129065143 LenY= 2128990718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.180090 -18.802377 -18.794387 -18.717960 -14.056606 -13.991513 -13.984078 -9.978044 -9.977613 -9.976941 -9.961795 -9.958478 -9.953136 -9.950038 -9.934153 -9.928279 -9.927684 -9.926312 -9.925353 -9.924291 -9.913370 -9.913053 -9.909230 -7.776548 -5.797052 -5.795360 -5.789234 -0.979027 -0.976943 -0.940994 -0.867989 -0.855472 -0.806447 -0.789264 -0.731673 -0.730600 -0.713799 -0.694700 -0.681028 -0.667081 -0.645852 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AuxInfo=1/0/N:23,22,20,19,18,12,21,13,16,15,17,8,11,10,9,14,7,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2,20.1,23.3/rA:40S3OOO1NN2N2C3C3C3C3C3CC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;;;;;s5s6s8;s2s8;s5;s8;s2;s6s7s11;s10;s1s13;s3s15;s12s17;s11;s19;s7s20;s1;s3;s5;s12;s13;s13;s15;s16;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000131768 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H17N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2544999999998 0 1 AuxInfo=1/0/N:23,22,20,19,18,12,21,13,16,15,17,8,11,10,9,14,7,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2,20.1,23.3/rA:40S3OOO1NN2N2C3C3C3C3C3CC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;;;;;s5s6s8;s2s8;s5;s8;s2;s6s7s11;s10;s1s13;s3s15;s12s17;s11;s19;s7s20;s1;s3;s5;s12;s13;s13;s15;s16;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30437.inp" -scrdir="/scratch/" chk=000131768-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 000131768 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 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 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 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 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000196 0.000047 0.069843 0.023000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.272763e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1958.6253085721 272 632 272 87 87 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2544999999998 AuxInfo=1/0/N:23,22,20,19,18,12,21,13,16,15,17,8,11,10,9,14,7,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2,20.1,23.3/rA:40S3OOO1NN2N2C3C3C3C3C3CC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;;;;;s5s6s8;s2s8;s5;s8;s2;s6s7s11;s10;s1s13;s3s15;s12s17;s11;s19;s7s20;s1;s3;s5;s12;s13;s13;s15;s16;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.214293 0.000000 7.373300 4.832106 0.000000 1.680297 3.636912 6.726123 0.000000 6.098621 4.106737 6.549928 6.733544 0.000000 4.934354 2.905638 6.625506 5.935115 2.292532 0.000000 6.093005 5.103170 9.086376 7.443189 3.561557 2.468915 0.000000 5.297843 2.394745 4.245197 5.580452 2.502693 2.534982 4.919749 0.000000 5.232075 2.831151 5.715306 5.890885 1.418103 1.349471 3.515487 1.470186 0.000000 4.447396 1.387957 3.678688 4.543744 3.752299 3.162983 5.600079 1.434684 2.544689 0.000000 6.355059 4.807106 7.845644 7.269121 1.393320 2.343306 2.473799 3.660562 2.269219 4.773162 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3.666607 2.916968 5.015297 3.665404 6.153940 1.406791 5.514866 7.538463 2.479696 7.424941 7.614912 7.746367 6.906873 0.000000 7.689972 6.800556 10.219723 8.862684 3.755900 4.149292 2.469842 6.003632 4.558630 7.016920 2.385844 6.663277 8.081773 2.755389 8.361925 7.916159 8.821680 8.071329 1.413597 0.000000 7.088385 6.316043 10.153242 8.429983 4.088100 3.647378 1.363001 5.919030 4.455586 6.740710 2.740928 6.791430 7.472248 2.301608 8.130732 7.131290 8.762411 8.180128 2.463127 1.425428 0.000000 1.924884 4.884738 8.979688 2.840936 7.839552 6.433783 7.180114 7.104857 6.959056 6.194892 7.908856 8.430725 4.153464 7.046621 6.861627 2.884529 8.237868 8.952256 8.826839 8.906250 8.126181 0.000000 8.753597 6.153492 1.466140 8.079036 7.232167 7.620597 10.034886 5.157830 6.594428 4.897197 8.577196 4.297278 6.503864 8.760738 3.717482 8.012746 2.452128 2.888677 9.777963 10.951485 11.017891 10.405452 0.000000 6.616965 4.633975 6.392794 7.044404 1.018941 3.259011 4.520819 2.779168 2.170081 4.066617 2.165397 2.853580 6.076438 3.243869 5.044895 6.712282 5.069299 4.131632 2.999969 4.338387 4.902630 8.432476 6.922503 0.000000 7.372671 4.560015 4.643814 7.555113 2.713497 3.913438 5.842910 2.169207 2.699818 3.433703 3.974230 1.096494 5.875863 4.531155 3.905028 6.916205 3.417833 2.160632 5.020795 6.232948 6.531084 9.217526 4.950512 2.415066 0.000000 2.788396 2.139460 4.831992 2.316222 6.022378 5.008928 7.034506 4.170234 4.870392 2.824920 6.780769 5.176040 1.113048 6.212130 2.895199 2.155524 4.248944 5.238262 8.072708 8.713199 8.220350 4.168846 6.273658 6.377981 6.193558 0.000000 3.814572 2.125083 4.801160 3.934047 6.124914 4.658380 6.718874 4.073728 4.763710 2.753819 6.802315 5.080183 1.108529 5.996912 2.851806 2.172072 4.193928 5.159371 8.168679 8.700351 8.029649 4.910066 6.238910 6.643819 6.075404 1.823704 0.000000 5.021276 2.757838 2.533152 4.501625 5.880963 5.275081 7.678081 3.472186 4.732000 2.192026 6.956364 3.900911 2.583910 6.613997 1.092278 4.091975 2.156218 3.433080 8.325784 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8.583513 9.398874 4.727691 5.111384 6.975226 3.063480 2.811699 10.379408 9.538217 9.418352 7.904904 0.000000 2.470038 5.650780 9.672377 3.150965 8.266454 7.063324 7.640017 7.742611 7.532093 6.912199 8.285907 9.044413 5.036093 7.536423 7.593335 3.870162 8.926676 9.593912 9.086723 9.145520 8.452689 1.099380 11.067030 8.800132 9.790240 4.919184 5.875240 7.276408 4.271234 3.770506 10.651411 9.805131 9.907410 8.760573 1.816538 0.000000 2.471701 5.128257 8.816470 2.852819 8.484739 7.042307 8.012765 7.453311 7.500124 6.380270 8.677724 8.725889 4.114708 7.803979 6.842170 2.982133 8.226471 9.090270 9.681812 9.827935 9.036622 1.100416 10.261415 9.047213 9.595712 4.002965 4.716800 6.329420 3.624213 2.437532 10.156879 10.457060 10.704928 9.400627 1.829317 1.811653 0.000000 9.275793 6.443318 2.133244 8.766030 7.218018 7.585018 9.945317 5.219877 6.595276 5.140582 8.523374 4.233349 6.902153 8.696363 4.097048 8.388159 2.782414 2.882220 9.706173 10.855898 10.915093 10.933946 1.107076 6.943992 4.743592 6.837665 6.547396 4.509328 8.700651 8.951093 2.388479 9.854673 11.819661 11.911961 11.333672 11.649154 10.827978 0.000000 9.311136 6.879237 2.048416 8.502711 8.279069 8.569433 11.009437 6.133563 7.589977 5.712618 9.620012 5.361000 7.033106 9.753708 4.418499 8.544505 3.326026 3.960048 10.838094 11.999349 12.028431 10.870665 1.099573 7.980702 6.045961 6.710306 6.694824 4.454362 9.064836 8.965964 3.690590 10.989401 12.982575 13.026664 11.408234 11.534628 10.624819 1.804707 0.000000 8.897933 6.411691 2.132951 8.177905 7.025457 7.730271 10.085414 5.203726 6.582682 5.121117 8.407495 4.219109 6.895967 8.763454 4.080458 8.380950 2.769825 2.869013 9.522374 10.771211 10.972955 10.631913 1.107013 6.572445 4.750477 6.594000 6.795902 4.484517 8.821663 8.993945 2.393974 9.549974 11.697502 12.019318 11.171040 11.207514 10.558862 1.810913 1.804830 0.000000 C16H17N3O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2544999999998 AuxInfo=1/0/N:23,22,20,19,18,12,21,13,16,15,17,8,11,10,9,14,7,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.2,20.1,23.3/rA:40S3OOO1NN2N2C3C3C3C3C3CC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s1;;;;;s5s6s8;s2s8;s5;s8;s2;s6s7s11;s10;s1s13;s3s15;s12s17;s11;s19;s7s20;s1;s3;s5;s12;s13;s13;s15;s16;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2195763 0.1675863 0.1016224 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= 15576 NPrTT= 79139 LenC2= 12860 LenP2D= 39353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.52D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 255 255 255 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1405.91437157363 -1405.05683209076 0.857539482872 -1405.89031067651 -0.833478585751 -1406.33964153774 -0.449330861226 -1406.37723080796 -0.037589270224 -1406.41465655204 -0.037425744081 -1406.42059661610 -0.005940064056 -1406.42231432668 -0.001717710583 -1406.42292259101 -0.000608264324 -1406.42307418971 -0.000151598707 -1406.42315898295 -0.000084793241 -1406.42316549732 -0.000006514362 -1406.42321751039 -0.000052013074 -1406.42321760254 -0.000000092151 -1406.42321774001 -0.000000137472 -1406.42321791151 -0.000000171496 -1406.42321796654 -0.000000055032 -1406.42321797206 -0.000000005519 -1406.42321797223 -0.000000000168 -1406.42321797219 0.000000000035 -1406.42321797223 -0.000000000040 -1406.42321797 21 1.400654792730e+03 -7.215575927193e+03 2.449872607919e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447811. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 9.78D+02 2.32D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.62D+02 3.51D+00. 120 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.41D+00 1.48D-01. 120 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 7.37D-04 2.62D-03. 93 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.14D-07 2.80D-05. 18 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 9.85D-12 3.10D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 2.81D-15 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 594 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.386 25.440 230.529 -2.747 -27.012 150.198 695.870 50.858 400.552 -34.173 -92.241 320.627 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3875.700S 2017-07-16T03:00:52.000+02:00 -88.18010 -18.80237 -18.79441 -18.71796 -14.05661 -13.99150 -13.98408 -9.97806 -9.97762 -9.97694 -9.96180 -9.95848 -9.95314 -9.95003 -9.93416 -9.92827 -9.92767 -9.92633 -9.92535 -9.92431 -9.91336 -9.91306 -9.90925 -7.77656 -5.79706 -5.79537 -5.78925 -0.97903 -0.97695 -0.94100 -0.86799 -0.85547 -0.80645 -0.78928 -0.73168 -0.73060 -0.71380 -0.69470 -0.68103 -0.66709 -0.64585 -0.60675 -0.59039 -0.57951 -0.56746 -0.55632 -0.53881 -0.53313 -0.50333 -0.49084 -0.47031 -0.46073 -0.45260 -0.44415 -0.44016 -0.42105 -0.41973 -0.40867 -0.40445 -0.40247 -0.40168 -0.39177 -0.38799 -0.38255 -0.37121 -0.36823 -0.35992 -0.35541 -0.34966 -0.34248 -0.33768 -0.33298 -0.32397 -0.30616 -0.29904 -0.29066 -0.28764 -0.28366 -0.27071 -0.22547 -0.22110 -0.21978 -0.21005 -0.19530 -0.19256 -0.18805 -0.17458 -0.07536 -0.04348 -0.03415 -0.02358 -0.02270 -0.01401 -0.00976 0.01765 0.03433 0.04901 0.05302 0.07717 0.08373 0.09278 0.09748 0.10113 0.10214 0.10507 0.12091 0.12919 0.13615 0.13786 0.14118 0.14663 0.15346 0.15757 0.16160 0.16652 0.17270 0.17655 0.18068 0.19114 0.19240 0.19808 0.20179 0.20383 0.21158 0.22417 0.22509 0.23241 0.24707 0.24924 0.25462 0.25805 0.26064 0.26295 0.26926 0.27765 0.27922 0.28520 0.29127 0.29673 0.30470 0.30685 0.31709 0.31952 0.32855 0.32948 0.33073 0.33607 0.34267 0.34676 0.35922 0.36633 0.37153 0.37791 0.38159 0.38696 0.38880 0.39609 0.40350 0.40759 0.41268 0.42037 0.42435 0.42857 0.43106 0.43886 0.45364 0.45814 0.46934 0.47325 0.48579 0.49292 0.50559 0.52283 0.53081 0.54398 0.54794 0.56332 0.57987 0.58888 0.59239 0.60233 0.61093 0.61624 0.63286 0.64635 0.65002 0.66304 0.67730 0.67923 0.69286 0.69953 0.70663 0.71905 0.73121 0.74569 0.77340 0.77991 0.78338 0.81093 0.81314 0.82567 0.85031 0.86244 0.86705 0.88451 0.89383 0.90818 0.92021 0.92339 0.93558 0.95105 0.96559 0.97447 0.98859 1.00717 1.01694 1.03451 1.03902 1.04321 1.06233 1.06878 1.07244 1.08951 1.10326 1.11809 1.11999 1.13769 1.13992 1.15302 1.16970 1.19052 1.19824 1.22001 1.23579 1.28557 1.32132 1.34034 1.36517 1.41903 1.45434 1.47633 1.48302 1.53541 1.75803 1.83113 5.07957 5.11722 5.15303 7.36617 22.27223 22.40331 22.49064 22.49301 22.50527 22.51870 22.53203 22.56982 22.58180 22.61429 22.62237 22.63337 22.69566 22.71482 22.71827 22.78424 31.48389 31.53411 31.58836 41.43995 41.54028 41.57713 191.60148 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.689556 -0.236501 -0.262028 -0.646290 -0.459148 0.006003 0.038083 0.209986 0.101647 0.242318 0.289272 -0.371797 -0.267557 -0.218930 -0.502851 -0.654300 0.347946 -0.398626 -0.337526 -0.150156 -0.378926 -0.813120 -0.534867 0.315795 0.235251 0.276114 0.226120 0.274268 0.295011 0.251784 0.244305 0.238375 0.225467 0.237701 0.248121 0.270589 0.273940 0.223189 0.248238 0.223542 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O N N N C C C C C C C C C C C C C C C C 0.689556 -0.236501 -0.262028 -0.646290 -0.143353 0.006003 0.038083 0.209986 0.101647 0.242318 0.289272 -0.136547 0.234676 -0.218930 -0.228583 -0.107504 0.347946 -0.154321 -0.099151 0.075311 -0.141225 -0.020470 0.160102 0.00000 -4.70909927e-01 -1.29370614e+00 3.88659423e-01 3.73386477e+02 2.54398046e+01 2.30528892e+02 -2.74711469e+00 -2.70115879e+01 1.50197826e+02 -0.0014 -0.0011 0.0006 3.5274 5.3246 6.6981 20.6751 23.7964 34.0923 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5426 23.7666 34.0817 42.3937 49.8957 55.4955 90.0570 94.5122 112.4952 147.2840 168.7623 183.2316 205.3778 221.9072 227.2305 235.9830 244.3120 247.2603 267.3616 272.8871 313.7685 321.5126 381.2119 394.7169 433.9378 453.1491 465.2145 486.8419 499.7779 543.7815 557.1713 572.2122 589.0330 592.5634 600.1628 617.7499 625.9642 633.3243 702.7055 713.3777 745.6592 778.8905 781.5197 786.9692 795.7385 799.9857 830.2220 857.0824 882.5986 903.9778 910.3320 919.4361 933.3821 947.2251 952.0505 958.2976 973.3039 982.3420 1012.3789 1026.5438 1047.4481 1068.2239 1109.4539 1112.4527 1139.9825 1148.6667 1157.3656 1183.9043 1189.9737 1207.8249 1227.7630 1250.5918 1262.6287 1277.2333 1281.7231 1292.7705 1303.6647 1314.4732 1367.2387 1372.5088 1388.6342 1391.8012 1400.3354 1418.1858 1419.1821 1437.3038 1440.4995 1450.3971 1457.7976 1467.4554 1473.1395 1480.8024 1535.4660 1553.8003 1573.3334 1616.9940 1623.5276 2935.9879 2963.8928 3010.2172 3015.0322 3049.0687 3053.8676 3127.5304 3129.2799 3130.4218 3141.4817 3145.0619 3150.3807 3158.7893 3168.9845 3175.2469 3183.8413 3582.6343 6.2303 5.5670 5.7898 5.0658 5.5159 4.5624 4.1865 4.1821 4.5672 5.2790 1.7741 1.6810 2.5386 1.9319 4.1662 2.8523 4.2399 3.9292 4.1811 4.3537 5.6325 2.5335 5.5860 4.6584 4.3147 4.3215 3.5753 5.5943 4.3619 6.7149 6.3458 5.0361 3.3297 2.1654 1.9019 6.6156 4.0102 5.0158 4.7801 5.0306 3.2293 10.5307 1.5590 5.8208 1.6596 3.7367 2.7901 1.7386 7.0813 2.6598 1.3753 4.6115 1.4003 1.5110 1.7810 1.3612 1.6023 1.7676 3.8107 2.4304 3.4222 2.2078 1.5859 1.2582 1.5517 1.6881 1.2590 1.8838 2.3139 1.2976 1.7716 2.4606 1.3756 2.4203 2.0330 3.5232 1.1488 2.1801 2.1716 3.6370 2.1890 2.5729 1.2897 1.2507 1.9108 1.3005 1.0584 2.4025 1.2052 1.0501 1.0705 2.5337 4.9098 6.8835 8.0477 7.3674 6.8873 1.0594 1.0327 1.0263 1.1001 1.0584 1.1042 1.0905 1.0985 1.0880 1.0918 1.1102 1.1059 1.1056 1.0991 1.0936 1.0911 1.0812 0.0015 0.0019 0.0040 0.0054 0.0081 0.0083 0.0200 0.0220 0.0341 0.0675 0.0298 0.0333 0.0631 0.0561 0.1267 0.0936 0.1491 0.1415 0.1761 0.1910 0.3267 0.1543 0.4783 0.4276 0.4787 0.5228 0.4559 0.7812 0.6419 1.1699 1.1607 0.9715 0.6807 0.4480 0.4036 1.4875 0.9258 1.1853 1.3907 1.5084 1.0579 3.7641 0.5610 2.1240 0.6191 1.4090 1.1331 0.7525 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