Gaussian 09 GINC-KIMIK2032 CBGUSER 000188335 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 318.19859999999983 0 1 AuxInfo=1/0/N:12,13,18,19,22,14,15,16,21,17,20,10,11,9,8,2,6,7,3,4,5,1/CRV:8.3,9.3,10.3,11.3,16.1,18.1,19.1,21.1/rA:41SO1O1OO1OO1ONNNCCCCC3C3CCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s10s12;s11;s2s9s13;s3s9s15;s9;s1s15;s4s5s14;s6s7s18;s1s8;s12;s12;s13;s13;s14;s15;s18;s18;s19;s19;s11;s11;s10;s10;s22;s22;s4;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24203.inp" -scrdir="/scratch/" chk=000188335.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 000188335 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 32 16 16 16 16 16 16 16 14 14 14 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 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 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 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 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 1 1 2 3 4 4 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 15 15 15 18 18 18 19 19 22 22 19 22 16 17 20 39 20 21 40 21 22 41 16 17 18 14 35 36 15 33 34 13 14 23 24 16 25 26 20 27 17 19 28 21 29 30 31 32 37 38 1.8085 1.8677 1.2088 1.2219 1.3742 0.9952 1.2046 1.3746 0.9959 1.2091 1.394 0.9979 1.4621 1.4189 1.4815 1.4802 1.0151 1.0183 1.4775 1.0191 1.0157 1.5288 1.5416 1.1114 1.1129 1.5026 1.1153 1.116 1.5306 1.1279 1.5529 1.5294 1.1286 1.5218 1.1275 1.1176 1.115 1.11 1.1062 1.1069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 20 21 22 16 16 17 14 14 35 15 15 33 13 13 13 14 14 23 12 12 12 16 16 25 10 10 10 12 12 20 11 11 11 17 17 19 2 2 9 3 3 9 9 9 9 21 21 29 1 1 1 15 15 31 4 4 5 6 6 7 1 1 1 8 8 37 1 4 6 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 39 40 41 17 18 18 35 36 36 33 34 34 14 23 24 23 24 24 16 25 26 25 26 26 12 20 27 20 27 27 17 19 28 19 28 28 9 13 13 9 15 15 21 29 30 29 30 30 15 31 32 31 32 32 5 14 14 7 18 18 8 37 38 37 38 38 104.1309 112.9668 113.0478 112.258 124.8772 114.937 119.6995 111.137 111.6414 108.2196 111.8364 111.9234 108.0478 111.4982 110.2476 109.7856 110.693 109.92 104.4687 110.8738 111.1099 111.1039 109.5618 110.1768 103.7969 116.1621 105.7679 107.9855 108.0615 109.9616 108.6272 110.8719 109.1237 107.638 108.9074 110.3671 109.9152 116.6885 125.8589 117.4198 119.4146 120.7019 119.6727 110.3512 109.779 111.5613 108.0676 110.8742 106.0574 107.2292 110.6702 109.5145 112.5457 110.8754 106.0167 120.6906 108.9596 130.3328 121.1446 107.8975 130.585 110.0584 108.3192 106.534 105.2085 113.9842 112.655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 19 19 19 39 39 40 40 41 41 41 17 17 18 18 16 16 18 18 16 16 16 17 17 17 35 35 35 36 36 36 33 33 33 34 34 34 14 14 14 23 23 23 24 24 24 13 13 13 23 23 23 24 24 24 12 12 25 25 26 26 10 10 12 12 27 27 11 11 19 19 28 28 11 11 11 17 17 17 28 28 28 9 9 29 29 30 30 1 1 1 1 1 1 4 4 6 6 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 22 22 22 20 20 21 21 22 22 22 16 16 16 16 17 17 17 17 18 18 18 18 18 18 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 15 31 32 8 37 38 5 14 7 18 1 37 38 2 13 2 13 3 15 3 15 21 29 30 21 29 30 12 20 27 12 20 27 17 19 28 17 19 28 16 25 26 16 25 26 16 25 26 10 20 27 10 20 27 10 20 27 2 9 2 9 2 9 4 5 4 5 4 5 3 9 3 9 3 9 1 31 32 1 31 32 1 31 32 6 7 6 7 6 7 -108.2095 14.8869 131.4114 7.3191 -107.2047 131.3602 2.5196 -178.832 -4.1796 -177.8726 78.9681 -164.5438 -40.638 174.8362 -3.2035 -13.2275 168.7328 9.8946 -164.8679 -161.6852 23.5523 -90.0764 28.9305 146.1987 82.3106 -158.6825 -41.4142 66.9986 -173.1572 -57.014 -53.9339 65.9103 -177.9464 58.0915 -61.8601 178.8941 -63.3111 176.7373 57.4915 -170.8698 67.0339 -47.9912 65.7573 -56.3389 -171.3641 -48.8069 -170.9032 74.0717 -68.0301 173.3728 54.9559 55.0892 -63.5079 178.0752 169.9846 51.3875 -67.0294 1.5193 179.3582 124.5146 -57.6465 -121.8941 55.9448 125.6211 -55.9037 -109.3507 69.1245 9.9146 -171.6102 -45.2593 129.4345 74.8213 -110.4849 -164.4332 10.2606 173.9976 52.0667 -66.4923 52.842 -69.0889 172.3521 -68.1806 169.8885 51.3295 -155.9045 31.2072 84.0526 -88.8357 -31.783 155.3287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 246 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 41 41 41 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= 15225 NPrTT= 76763 LenC2= 12923 LenP2D= 39925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.06D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00165 0.00241 0.00374 0.00441 0.00482 0.00492 0.00643 0.00844 0.00908 0.01007 0.01076 0.01329 0.01689 0.01846 0.02004 0.02037 0.02202 0.02924 0.03464 0.03528 0.03694 0.03746 0.04015 0.04038 0.04275 0.04380 0.04825 0.05168 0.05223 0.05264 0.05459 0.05594 0.06423 0.06575 0.06761 0.06901 0.07651 0.07998 0.08768 0.09412 0.09663 0.09909 0.11017 0.11841 0.11988 0.12997 0.13652 0.14767 0.15139 0.15620 0.15772 0.15832 0.15997 0.16017 0.16074 0.16431 0.17206 0.17918 0.18445 0.20616 0.21724 0.21821 0.22553 0.23287 0.23420 0.24173 0.24667 0.24919 0.25011 0.25104 0.25688 0.25932 0.27658 0.27951 0.28410 0.28487 0.29388 0.29468 0.29802 0.30589 0.30675 0.30833 0.31377 0.31718 0.31949 0.31992 0.32071 0.32149 0.32290 0.32479 0.32598 0.32986 0.33042 0.33871 0.34356 0.35463 0.38443 0.40254 0.41829 0.44413 0.44601 0.44942 0.45252 0.47884 0.48481 0.48508 0.49084 0.50169 0.50802 0.62638 0.66623 0.92144 0.94977 0.99196 1.01614 1.07608 RFO step: Lambda=-7.34683614D-08. 1 2 0.00060107 0.00000031 0.00000032 0.00000017 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.55442 3.74865 2.37826 2.40733 2.64405 1.88168 2.36099 2.63117 1.88013 2.35363 2.68336 1.89682 2.74284 2.68112 2.79179 2.75212 1.92168 1.92753 2.77990 1.93387 1.93145 2.90879 2.97378 2.08791 2.08972 2.87179 2.09205 2.09105 2.88425 2.09453 2.94642 2.90813 2.08015 2.89301 2.08428 2.07566 2.08715 2.07959 2.07486 2.08522 1.74661 1.90911 1.91863 1.90236 2.17070 1.99793 2.09211 2.06599 2.03360 2.04704 2.01127 2.04329 1.99938 1.92575 1.91662 1.92446 1.91243 1.90781 1.87607 1.95327 1.92781 1.94274 1.87643 1.92426 1.83456 2.02729 1.88377 1.91847 1.87961 1.87540 1.87357 1.88001 1.93363 1.87580 1.93464 1.94815 1.89111 2.06119 2.14411 2.07654 2.11415 2.07347 2.08459 1.93442 1.89750 1.95880 1.87872 1.89981 1.89245 1.95933 1.87333 1.86446 1.95727 1.90777 1.89846 2.13826 1.94487 2.19929 2.16127 1.90716 2.21450 1.98842 1.80033 1.82970 1.89116 1.98691 1.95950 -1.62876 0.52970 2.56347 -0.35798 -2.40393 1.82540 -0.01424 3.08758 -0.02374 3.14108 1.37509 -2.91541 -0.72198 -2.96522 0.23045 -0.05101 -3.13852 0.31412 -2.66688 -2.58860 0.71358 -1.51313 0.54847 2.64182 1.41221 -2.80937 -0.71602 1.11097 -3.06064 -1.02240 -1.47915 0.63242 2.67067 1.03153 -1.08715 3.13299 -1.39780 2.76671 0.70366 3.12356 1.03353 -0.99754 1.01370 -1.07633 -3.10740 -1.05043 -3.14047 1.11165 -1.05870 3.11069 1.09720 1.05366 -1.06013 -3.07362 3.10537 0.99158 -1.02191 -0.25944 2.82536 1.86047 -1.33791 -2.43186 0.65295 2.78035 -0.40270 -1.30153 1.79860 0.71316 -2.46989 -1.20174 1.78302 0.91632 -2.38211 3.02620 -0.27223 -3.12532 1.04707 -1.05976 1.07169 -1.03911 3.13724 -1.07160 3.10078 0.99396 -3.05841 0.10731 1.15179 -1.96568 -0.89602 2.26969 0.00001 0.00005 0.00002 -0.00002 0.00005 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00005 0.00001 -0.00003 0.00003 -0.00001 0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 -0.00009 -0.00010 -0.00010 0.00034 0.00035 0.00046 0.00046 0.00047 0.00048 -0.00029 -0.00019 -0.00021 -0.00011 -0.00022 -0.00012 0.00000 0.00023 0.00007 0.00030 -0.00002 0.00020 0.00005 0.00008 0.00012 -0.00004 -0.00001 0.00004 0.00009 0.00012 0.00017 -0.00020 -0.00001 -0.00025 -0.00007 -0.00019 0.00000 3.55439 3.74899 2.37823 2.40730 2.64409 1.88167 2.36098 2.63120 1.88014 2.35364 2.68325 1.89680 2.74284 2.68116 2.79173 2.75227 1.92176 1.92759 2.77988 1.93386 1.93143 2.90879 2.97380 2.08793 2.08969 2.87189 2.09203 2.09106 2.88418 2.09455 2.94641 2.90823 2.08015 2.89305 2.08429 2.07566 2.08717 2.07959 2.07484 2.08522 1.74672 1.90911 1.91861 1.90243 2.17068 1.99800 2.09210 2.06543 2.03328 2.04650 2.01127 2.04333 1.99936 1.92582 1.91660 1.92451 1.91245 1.90769 1.87607 1.95320 1.92795 1.94273 1.87642 1.92419 1.83461 2.02737 1.88372 1.91843 1.87962 1.87539 1.87358 1.88007 1.93366 1.87583 1.93461 1.94807 1.89110 2.06121 2.14409 2.07655 2.11410 2.07354 2.08460 1.93443 1.89754 1.95885 1.87870 1.89973 1.89245 1.95923 1.87339 1.86459 1.95721 1.90773 1.89848 2.13823 1.94483 2.19936 2.16121 1.90717 2.21453 1.98837 1.80039 1.82954 1.89110 1.98699 1.95963 -1.62889 0.52948 2.56336 -0.35787 -2.40376 1.82546 -0.01415 3.08777 -0.02379 3.14120 1.37487 -2.91563 -0.72200 -2.96599 0.22967 -0.05158 -3.13910 0.31414 -2.66711 -2.58881 0.71313 -1.51295 0.54866 2.64206 1.41258 -2.80899 -0.71559 1.10882 -3.06276 -1.02456 -1.47854 0.63307 2.67127 1.03159 -1.08712 3.13300 -1.39775 2.76672 0.70365 3.12389 1.03384 -0.99737 1.01397 -1.07609 -3.10729 -1.05017 -3.14023 1.11175 -1.05877 3.11062 1.09713 1.05362 -1.06017 -3.07367 3.10528 0.99148 -1.02201 -0.25910 2.82571 1.86093 -1.33744 -2.43139 0.65342 2.78006 -0.40289 -1.30175 1.79849 0.71294 -2.47001 -1.20173 1.78325 0.91638 -2.38182 3.02617 -0.27203 -3.12527 1.04714 -1.05964 1.07165 -1.03912 3.13728 -1.07151 3.10091 0.99412 -3.05861 0.10729 1.15154 -1.96575 -0.89621 2.26969 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000015 0.002575 0.000601 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.205814e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 4 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 15 15 15 18 18 18 19 19 22 22 19 22 16 17 20 39 20 21 40 21 22 41 16 17 18 14 35 36 15 33 34 13 14 23 24 16 25 26 20 27 17 19 28 21 29 30 31 32 37 38 1.8809 1.9837 1.2585 1.2739 1.3992 0.9957 1.2494 1.3924 0.9949 1.2455 1.42 1.0038 1.4514 1.4188 1.4774 1.4564 1.0169 1.02 1.4711 1.0234 1.0221 1.5393 1.5737 1.1049 1.1058 1.5197 1.1071 1.1065 1.5263 1.1084 1.5592 1.5389 1.1008 1.5309 1.103 1.0984 1.1045 1.1005 1.098 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 20 21 22 16 16 17 14 14 35 15 15 33 13 13 13 14 14 23 12 12 12 16 16 25 10 10 10 12 12 20 11 11 11 17 17 19 2 2 9 3 3 9 9 9 9 21 21 29 1 1 1 15 15 31 4 4 5 6 6 7 1 1 1 8 8 37 1 4 6 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 39 40 41 17 18 18 35 36 36 33 34 34 14 23 24 23 24 24 16 25 26 25 26 26 12 20 27 20 27 27 17 19 28 19 28 28 9 13 13 9 15 15 21 29 30 29 30 30 15 31 32 31 32 32 5 14 14 7 18 18 8 37 38 37 38 38 100.0732 109.3841 109.9296 108.9974 124.3719 114.4731 119.869 118.3724 116.5166 117.2869 115.237 117.0719 114.5563 110.3374 109.8144 110.2636 109.5742 109.3092 107.4911 111.9143 110.4555 111.311 107.5116 110.252 105.1125 116.1551 107.9319 109.9203 107.6935 107.4525 107.3478 107.7166 110.789 107.4755 110.8465 111.6208 108.3529 118.0976 122.8482 118.9773 121.1317 118.8012 119.438 110.8343 108.7186 112.231 107.6426 108.8509 108.4296 112.2611 107.3338 106.8258 112.1431 109.3072 108.7738 122.5131 111.433 126.01 123.8314 109.2719 126.8815 113.9278 103.1511 104.8343 108.3556 113.8413 112.2709 -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 = 0.0001|-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 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 22 22 22 19 19 19 39 39 40 40 41 41 41 17 17 18 18 16 16 18 18 16 16 16 17 17 17 35 35 35 36 36 36 33 33 33 34 34 34 14 14 14 23 23 23 24 24 24 13 13 13 23 23 23 24 24 24 12 12 25 25 26 26 10 10 12 12 27 27 11 11 19 19 28 28 11 11 11 17 17 17 28 28 28 9 9 29 29 30 1 1 1 1 1 1 4 4 6 6 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 18 19 19 19 22 22 22 20 20 21 21 22 22 22 16 16 16 16 17 17 17 17 18 18 18 18 18 18 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 15 31 32 8 37 38 5 14 7 18 1 37 38 2 13 2 13 3 15 3 15 21 29 30 21 29 30 12 20 27 12 20 27 17 19 28 17 19 28 16 25 26 16 25 26 16 25 26 10 20 27 10 20 27 10 20 27 2 9 2 9 2 9 4 5 4 5 4 5 3 9 3 9 3 9 1 31 32 1 31 32 1 31 32 6 7 6 7 6 -93.3208 30.3494 146.8757 -20.5105 -137.7349 104.5875 -0.8161 176.9052 -1.3602 179.9705 78.7871 -167.0407 -41.3662 -169.8947 13.2039 -2.9227 -179.8241 17.998 -152.8009 -148.3159 40.8852 -86.6959 31.4253 151.3652 80.9139 -160.9648 -41.0249 63.6537 -175.362 -58.579 -84.7492 36.2351 153.0181 59.1024 -62.2889 179.5068 -80.0879 158.5207 40.3165 178.9669 59.2169 -57.1549 58.0808 -61.6692 -178.041 -60.1854 -179.9354 63.6927 -60.6592 178.2293 62.8649 60.3702 -60.7412 -176.1057 177.9247 56.8132 -58.5512 -14.8649 161.8813 106.5973 -76.6565 -139.3351 37.4111 159.3026 -23.0729 -74.5725 103.052 40.8611 -141.5145 -68.8545 102.1595 52.501 -136.485 173.3883 -15.5977 -179.0675 59.9924 -60.72 61.4032 -59.5369 179.7507 -61.3981 177.6619 56.9494 -175.2338 6.1482 65.9927 -112.6253 -51.3381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.19859999999983 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7.063996 0.000000 7.968315 2.870824 4.847510 2.699724 3.718813 7.034851 6.023554 7.401521 4.055212 3.491098 6.024601 1.105830 2.184319 2.202296 6.055204 2.794068 4.840546 5.020065 7.338694 2.705100 5.939591 7.572180 1.782710 0.000000 5.752153 3.049372 2.495092 4.999828 4.885679 6.023182 4.211192 4.538930 2.939575 2.753811 5.003302 2.187693 1.107065 2.793330 4.605614 2.132485 3.092117 4.257092 5.388913 4.197346 4.652362 4.830146 2.534996 3.104248 0.000000 5.948161 3.247275 2.467410 4.519902 5.210048 6.344289 5.021236 5.102634 2.717824 3.392526 3.913349 2.198131 1.106536 2.789581 3.980163 2.167491 2.770729 4.139617 5.080456 4.182025 5.058734 5.513456 3.106220 2.567848 1.757490 0.000000 8.407198 4.831773 4.766858 2.517732 3.244916 8.641492 7.193987 7.068472 5.175114 2.109366 6.151238 2.179707 2.787071 1.108376 6.477421 4.197731 5.315927 6.510647 7.503694 2.137021 7.362189 7.687095 3.095057 2.493288 3.154152 2.565820 0.000000 3.021640 4.863771 3.348361 8.789160 9.646939 4.120794 4.213758 4.636500 2.687908 7.798000 2.085244 6.303615 4.936622 7.343302 1.100768 4.100331 2.215289 2.634127 2.155625 8.651862 3.527330 4.308118 6.819098 6.343523 5.240027 4.599672 7.121628 0.000000 5.111526 2.250383 4.440884 7.374233 8.055085 2.666939 3.119145 6.307459 2.108296 7.004950 4.825051 4.824192 4.022063 6.322220 3.991860 2.529577 3.387578 1.102952 5.165307 7.250328 2.140961 5.662453 4.880380 4.689347 4.589989 4.400054 6.534679 3.492182 0.000000 3.751624 3.674083 3.974218 8.436640 9.192365 2.569375 3.215560 5.471265 2.148699 7.708659 3.683664 5.826057 4.663570 7.152201 2.665974 3.370125 2.723493 1.098392 3.700615 8.295480 2.153324 4.802865 6.090600 5.787974 5.078173 4.715650 7.169542 1.897926 1.785764 0.000000 2.448590 6.429347 2.730997 9.468487 9.903963 6.046427 5.065341 2.337321 4.188829 7.446327 2.769096 6.980270 5.461101 7.512374 2.206678 5.318947 2.821122 4.845049 1.104474 9.018876 5.136759 2.812508 7.552745 7.415808 5.209745 4.979630 7.222239 3.093917 5.886997 4.597790 0.000000 2.438689 6.930533 3.990124 10.414733 11.097864 5.754640 5.489209 3.896896 4.611986 8.835244 2.730017 7.948251 6.450353 8.686040 2.167760 5.974097 3.502624 4.805471 1.100474 10.135694 5.197926 3.854158 8.519861 8.188851 6.426810 5.962569 8.361540 2.458920 5.807476 4.174923 1.792553 0.000000 4.540487 5.854949 2.789898 7.818940 8.787413 6.755948 6.010563 4.381221 3.824837 6.664495 1.023358 5.882642 4.584633 6.313800 2.120138 4.699539 2.706296 4.781890 2.776379 7.704191 5.765904 4.972412 6.737943 6.016592 4.798818 3.702258 5.727922 2.985208 5.517090 4.523376 2.646708 3.123622 0.000000 4.957012 5.329245 3.577696 7.670999 8.930117 6.156741 5.941136 5.554003 3.464152 7.207872 1.022077 5.817452 4.664195 6.544833 2.139438 4.397592 2.894864 4.085979 3.390791 7.782491 5.363687 5.785298 6.644640 5.666287 5.205366 3.882081 5.999499 2.368914 4.602712 3.645566 3.778331 3.573136 1.720834 0.000000 7.596493 5.060005 4.152589 4.479147 3.790573 8.293561 6.341914 5.678500 5.187395 1.016908 6.550636 2.933955 2.909776 2.136025 6.464675 4.314513 5.094566 6.550865 7.078424 3.362313 6.919101 6.356595 3.292691 3.924742 2.304037 3.110724 2.506766 7.260916 6.834499 7.331727 6.607682 8.084465 6.041415 6.769665 0.000000 8.943124 5.380057 5.629398 3.919320 2.425623 8.988994 7.087519 7.170224 6.178304 1.020004 8.011007 3.062757 3.750026 2.118443 7.865370 5.012477 6.405691 7.393766 8.585626 2.544794 7.683616 7.674308 2.980854 3.987868 3.344893 4.250485 2.975789 8.541297 7.462976 8.299867 8.209293 9.615176 7.596913 8.110317 1.739412 0.000000 2.476226 6.870456 4.242633 10.763066 10.486797 5.513138 4.022663 2.050320 5.258237 8.042941 5.928662 7.869628 6.458633 8.516062 4.730721 6.100467 4.473019 5.522417 3.750962 9.946196 4.765776 1.097967 7.970968 8.591350 5.780406 6.575727 8.674349 5.214138 6.548895 5.669936 3.575106 4.475738 5.947487 6.797013 7.173218 8.440277 0.000000 2.504696 5.062967 2.995155 9.131283 8.898690 4.345192 2.450356 2.121462 3.643533 6.622759 5.144783 6.166350 4.791934 6.959032 3.879994 4.337956 3.137155 4.013088 3.506777 8.343020 3.307148 1.103449 6.215211 6.868868 4.170961 5.063088 7.205247 4.339914 4.967360 4.415135 3.509323 4.491119 5.238131 5.853705 5.856079 7.011678 1.827965 0.000000 11.312071 6.196645 7.891828 0.995740 2.403949 10.450222 9.343082 10.292045 7.528174 4.355735 9.021279 3.875122 5.312736 3.286022 9.323057 6.249593 8.149784 8.513873 10.554939 1.968245 9.376643 10.689541 4.116851 3.500164 5.887354 5.494487 3.474516 9.706099 8.102398 9.264170 10.454512 11.386603 8.801111 8.601319 5.277131 4.468026 11.665089 10.010494 0.000000 4.445418 4.896833 5.928412 10.367513 10.460292 0.994920 2.427057 6.291019 4.431459 9.081710 6.800670 7.482692 6.489693 8.874150 5.431701 5.120681 5.080695 3.266457 5.701269 9.905144 1.967969 5.030381 7.236155 7.718311 6.490017 7.020259 9.270131 4.900449 3.570598 3.503220 6.477858 6.256168 7.476608 7.016523 8.695440 9.341133 5.371602 4.363213 11.082492 0.000000 3.166745 5.576715 1.792293 8.388378 8.365760 5.989977 4.243775 1.003753 3.813544 5.775704 4.004191 5.759660 4.308391 6.155234 3.282479 4.464829 2.662355 4.788572 2.867046 7.665726 4.791362 1.987911 6.167111 6.469398 3.671648 4.118386 6.097752 4.220166 5.753866 5.042627 2.219079 3.875682 3.678670 4.850336 4.863056 6.403633 2.879745 2.299941 9.341990 6.280222 0.000000 0.4005558 0.1197749 0.1101343 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= 256 256 256 256 256 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 76763 LenC2= 12770 LenP2D= 39243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.29D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 249 249 249 249 250 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1517.38504360013 -1517.04978698685 0.335256613277 -1517.80783842728 -0.758051440427 -1517.91049777699 -0.102659349709 -1517.97782913569 -0.067331358703 -1517.98511127335 -0.007282137655 -1517.98575315058 -0.000641877235 -1517.98584974490 -0.000096594323 -1517.98586159007 -0.000011845167 -1517.98532722885 0.000534361222 -1517.98532783778 -0.000000608931 -1517.98532782432 0.000000013461 -1517.98532845531 -0.000000630992 -1517.98532851506 -0.000000059753 -1517.98532851690 -0.000000001839 -1517.98532851711 -0.000000000203 -1517.98532851727 -0.000000000166 -1517.98532851716 0.000000000111 -1517.98532852 18 1.513241301002e+03 -7.878874446964e+03 2.693599741530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.94802018e-01 -4.07797441e-01 8.86460725e-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 41 16 8 8 8 8 8 8 8 7 7 7 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 1 1 -0.033750607 -0.003489600 -0.013422455 0.024581228 -0.055635958 -0.035522375 0.031433846 0.063245421 0.019952506 0.007840619 -0.008255803 0.028856336 0.021607571 0.004333122 -0.067889751 -0.022040676 -0.026462773 -0.004488269 0.051287191 0.033019254 -0.045562113 0.023024695 0.024466555 0.019361050 -0.010295964 -0.006481111 -0.000040467 -0.004029811 -0.002813869 0.002132612 -0.001802222 -0.003522779 -0.006603439 0.000647048 -0.011402045 -0.004078832 0.008279266 0.009798921 0.001880250 0.006224880 0.003905454 0.004102782 -0.005494292 -0.009992962 0.014273917 -0.030673891 0.048262471 0.032961645 -0.026767543 -0.055102509 -0.021058590 0.006006105 -0.016127762 0.010332911 -0.015613528 0.012694375 0.022236785 -0.024419694 0.000314861 0.054356352 -0.028836981 -0.034081359 0.026223353 -0.001116264 0.011514641 -0.014465341 0.001040737 0.002236508 0.002587805 -0.000983373 0.003400664 0.001381190 0.001461086 -0.006519351 0.001833284 -0.000082531 -0.001857459 -0.005389899 0.003181614 -0.001319582 -0.014993919 0.004214878 0.015833598 0.003119454 -0.002592997 0.013619515 0.002495281 0.008200449 0.003552267 -0.011166154 0.003708496 -0.006830916 -0.003073348 0.005528183 -0.002365945 -0.001412155 0.000638140 0.010540193 -0.000653110 0.002071212 -0.010595654 0.008327704 -0.007658039 0.008420124 0.007576829 0.006418647 -0.000194018 -0.010506227 0.002895789 -0.006782210 -0.002072461 -0.004343106 -0.002543526 -0.001785922 -0.001203267 0.000364087 -0.004087818 0.005138892 0.001368857 0.002922049 -0.003725787 0.001486301 0.001358549 0.067889751 0.019245646 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1518.04110463962 -1518.04113107103 -0.000026431414 -1518.04113047544 0.000000595587 -1518.04113134968 -0.000000874240 -1518.04113139972 -0.000000050034 -1518.04113141546 -0.000000015745 -1518.04113141608 -0.000000000619 -1518.04113141614 -0.000000000057 -1518.04113141615 -0.000000000013 -1518.04113142 9 1.511976107933e+03 -7.737417283191e+03 2.623735049724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 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 -88.070083 -18.831942 -18.820168 -18.789574 -18.787798 -18.777453 -18.776304 -18.768502 -14.083907 -14.014242 -13.977809 -10.062040 -10.047458 -10.044605 -10.039754 -9.980065 -9.975678 -9.965998 -9.958810 -9.931303 -9.926395 -9.909675 -7.670798 -5.694015 -5.689360 -5.680233 -1.040158 -1.026130 -1.003907 -0.985344 -0.961363 -0.946538 -0.943635 -0.888247 -0.843290 -0.816979 -0.736992 -0.725224 -0.711424 -0.675199 -0.661120 -0.634466 -0.604069 -0.590217 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2.850305 2.900936 2.832074 2.851146 2.727571 2.994738 2.850153 2.826231 2.879768 2.784804 2.803279 2.872939 2.874112 2.909238 2.964767 2.868954 3.020782 3.119883 3.355048 3.284704 3.332633 3.038099 3.842713 4.829813 4.853811 4.907709 5.080296 5.115838 5.240395 5.254689 13.887219 13.846664 13.875053 29.717518 57.406966 57.403759 57.405731 57.404436 57.390945 57.402471 57.390279 57.406043 57.387020 57.385228 57.378334 80.073739 80.073679 80.070967 105.853790 105.853938 105.849784 105.843235 105.842572 105.842981 105.841475 495.198846 1.511976107933D+03 PT11391.500S 2017-10-25T20:18:10.000+02:00 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 41 S O O O O O O O N N N 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 H H 0.146616 -0.181093 -0.248781 -0.416204 -0.201341 -0.399005 -0.212517 -0.408663 -0.202668 -0.551670 -0.526560 -0.427646 -0.475514 -0.196680 -0.156692 0.261251 0.162451 -0.472872 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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 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|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 -88.07008 -18.83194 -18.82017 -18.78957 -18.78780 -18.77745 -18.77630 -18.76850 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 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-0.000004165 0.000003448 0.000002394 0.000001432 -0.000002215 0.000000738 -0.000000996 -0.000001200 0.000014144 0.000005092 -0.000030702 -0.000004635 -0.000031444 -0.000014304 0.000002470 -0.000034809 -0.000003932 0.000003131 0.000006455 -0.000003152 -0.000007278 0.000016363 -0.000001568 0.000007019 -0.000007691 -0.000004482 -0.000005242 0.000004896 -0.000000060 -0.000016865 0.000009425 318.19859999999983 AuxInfo=1/0/N:12,13,18,19,22,14,15,16,21,17,20,10,11,9,8,2,6,7,3,4,5,1/CRV:8.3,9.3,10.3,11.3,16.1,18.1,19.1,21.1/rA:41SO1O1OO1OO1ONNNCCCCC3C3CCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s10s12;s11;s2s9s13;s3s9s15;s9;s1s15;s4s5s14;s6s7s18;s1s8;s12;s12;s13;s13;s14;s15;s18;s18;s19;s19;s11;s11;s10;s10;s22;s22;s4;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000188335 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C11H19N3O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.19859999999983 0 1 AuxInfo=1/0/N:12,13,18,19,22,14,15,16,21,17,20,10,11,9,8,2,6,7,3,4,5,1/CRV:8.3,9.3,10.3,11.3,16.1,18.1,19.1,21.1/rA:41SO1O1OO1OO1ONNNCCCCC3C3CCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s10s12;s11;s2s9s13;s3s9s15;s9;s1s15;s4s5s14;s6s7s18;s1s8;s12;s12;s13;s13;s14;s15;s18;s18;s19;s19;s11;s11;s10;s10;s22;s22;s4;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25485.inp" -scrdir="/scratch/" chk=000188335-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 000188335 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 32 16 16 16 16 16 16 16 14 14 14 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 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 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 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 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| 0.000346 0.000084 0.092951 0.026952 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.166373e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2083.6649517555 266 616 266 89 89 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 41 41 41 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 0 318.19859999999983 AuxInfo=1/0/N:12,13,18,19,22,14,15,16,21,17,20,10,11,9,8,2,6,7,3,4,5,1/CRV:8.3,9.3,10.3,11.3,16.1,18.1,19.1,21.1/rA:41SO1O1OO1OO1ONNNCCCCC3C3CCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s10s12;s11;s2s9s13;s3s9s15;s9;s1s15;s4s5s14;s6s7s18;s1s8;s12;s12;s13;s13;s14;s15;s18;s18;s19;s19;s11;s11;s10;s10;s22;s22;s4;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.110453 0.000000 3.689111 4.136183 0.000000 10.379974 5.498977 6.925453 0.000000 10.624962 5.878030 7.229846 2.323321 0.000000 4.242426 4.263384 5.402837 9.718572 9.998833 0.000000 3.624794 3.480851 3.865997 8.564030 8.470666 2.328277 0.000000 2.869896 6.294855 2.734494 9.348428 9.221369 6.131278 4.423449 0.000000 4.064603 2.326204 2.346202 6.650976 7.213538 3.685201 2.832890 4.518141 0.000000 8.363672 5.045549 4.886082 3.629390 2.775698 8.651793 6.805884 6.613581 5.568051 0.000000 4.171523 5.510183 2.991414 8.058176 9.097593 6.028444 5.594572 4.643429 3.395898 7.117402 0.000000 7.530064 2.819428 4.292038 3.038829 3.384686 6.893436 5.547557 6.669409 3.863072 2.572518 5.990408 0.000000 6.025030 2.442973 2.773933 4.403352 4.751746 5.887152 4.432202 5.226112 2.559949 3.083623 4.673688 1.539263 0.000000 8.421104 4.371612 4.885691 2.418246 2.476437 8.319112 6.775496 7.081759 5.098287 1.456358 6.653552 1.573658 2.555277 0.000000 2.845908 4.882873 2.442888 8.368784 9.130961 4.731561 4.264993 3.793098 2.572634 7.082378 1.471058 5.884862 4.432859 6.750135 0.000000 5.333689 1.258524 2.920803 5.416559 5.856048 4.456815 3.333238 5.259993 1.451449 4.492572 4.462838 2.534725 1.519683 3.919869 3.898712 0.000000 3.255858 3.641265 1.273904 7.204436 7.737782 4.427700 3.355264 3.402991 1.418787 5.685701 2.447653 4.510922 3.006587 5.421991 1.559178 2.538674 0.000000 4.021668 2.667247 3.622380 7.707542 8.291439 2.385250 2.486693 5.286647 1.477350 6.877917 4.101816 4.973170 3.871542 6.359438 3.063665 2.462901 2.506643 0.000000 1.880915 6.054189 2.959950 9.583950 10.132745 5.211317 4.600558 2.992606 3.746410 7.838732 2.477755 7.012215 5.490006 7.751660 1.538917 5.055226 2.550893 4.116326 0.000000 9.855814 5.186190 6.380069 1.399171 1.249384 9.355088 7.929645 8.579513 6.336788 2.412312 8.003644 2.503178 3.874355 1.526281 8.141767 5.037837 6.826558 7.468098 9.216692 0.000000 3.679374 3.266357 4.105293 8.599873 8.816050 1.392354 1.245487 5.054857 2.476910 7.313608 5.167228 5.683887 4.584763 7.043695 3.870185 3.233469 3.232530 1.530916 4.450363 8.157662 0.000000 1.983701 5.938389 3.167853 9.773410 9.630488 4.992072 3.404452 1.419974 4.222545 7.205095 4.946495 6.890583 5.440774 7.571202 3.750506 5.091935 3.384165 4.622673 2.962791 9.018632 4.067932 0.000000 7.805403 2.661721 4.842271 3.468764 3.256070 6.746868 5.354830 6.995750 4.205020 2.851892 6.778350 1.104877 2.177858 2.205034 6.475320 2.770145 5.020499 5.120656 7.540519 2.741424 5.593721 7.063996 0.000000 7.968316 2.870825 4.847510 2.699724 3.718813 7.034851 6.023554 7.401521 4.055212 3.491099 6.024601 1.105830 2.184319 2.202296 6.055203 2.794068 4.840546 5.020065 7.338695 2.705100 5.939591 7.572180 1.782711 0.000000 5.752154 3.049372 2.495092 4.999828 4.885679 6.023182 4.211192 4.538930 2.939575 2.753811 5.003303 2.187693 1.107065 2.793329 4.605615 2.132484 3.092118 4.257092 5.388914 4.197346 4.652362 4.830146 2.534996 3.104248 0.000000 5.948161 3.247275 2.467409 4.519903 5.210049 6.344289 5.021235 5.102634 2.717824 3.392526 3.913349 2.198131 1.106537 2.789581 3.980162 2.167491 2.770729 4.139617 5.080456 4.182026 5.058734 5.513456 3.106220 2.567848 1.757490 0.000000 8.407197 4.831773 4.766857 2.517732 3.244917 8.641492 7.193987 7.068472 5.175114 2.109367 6.151238 2.179707 2.787071 1.108377 6.477421 4.197730 5.315927 6.510646 7.503694 2.137022 7.362188 7.687095 3.095057 2.493288 3.154151 2.565820 0.000000 3.021640 4.863771 3.348362 8.789160 9.646939 4.120794 4.213758 4.636501 2.687907 7.798000 2.085244 6.303614 4.936622 7.343302 1.100768 4.100331 2.215288 2.634126 2.155626 8.651862 3.527331 4.308118 6.819097 6.343522 5.240027 4.599671 7.121627 0.000000 5.111526 2.250383 4.440884 7.374233 8.055085 2.666939 3.119145 6.307458 2.108296 7.004950 4.825050 4.824191 4.022063 6.322219 3.991860 2.529577 3.387577 1.102952 5.165307 7.250328 2.140962 5.662452 4.880379 4.689347 4.589989 4.400053 6.534678 3.492181 0.000000 3.751624 3.674083 3.974218 8.436640 9.192364 2.569376 3.215560 5.471265 2.148698 7.708658 3.683664 5.826056 4.663570 7.152201 2.665974 3.370125 2.723492 1.098391 3.700616 8.295479 2.153324 4.802865 6.090599 5.787974 5.078173 4.715650 7.169541 1.897926 1.785764 0.000000 2.448591 6.429347 2.730998 9.468487 9.903962 6.046427 5.065341 2.337321 4.188828 7.446327 2.769096 6.980270 5.461101 7.512374 2.206678 5.318947 2.821122 4.845048 1.104474 9.018875 5.136759 2.812509 7.552745 7.415808 5.209746 4.979629 7.222238 3.093918 5.886997 4.597790 0.000000 2.438689 6.930533 3.990125 10.414734 11.097865 5.754640 5.489209 3.896896 4.611986 8.835245 2.730017 7.948251 6.450353 8.686040 2.167760 5.974097 3.502624 4.805471 1.100474 10.135694 5.197926 3.854159 8.519861 8.188852 6.426811 5.962569 8.361540 2.458921 5.807476 4.174923 1.792554 0.000000 4.540488 5.854949 2.789899 7.818940 8.787412 6.755949 6.010563 4.381221 3.824837 6.664495 1.023359 5.882642 4.584633 6.313799 2.120139 4.699540 2.706297 4.781891 2.776380 7.704191 5.765905 4.972413 6.737943 6.016592 4.798818 3.702258 5.727921 2.985209 5.517090 4.523377 2.646708 3.123623 0.000000 4.957012 5.329244 3.577696 7.670999 8.930117 6.156741 5.941136 5.554003 3.464151 7.207872 1.022077 5.817452 4.664195 6.544832 2.139438 4.397592 2.894864 4.085979 3.390792 7.782490 5.363687 5.785298 6.644639 5.666286 5.205366 3.882080 5.999497 2.368913 4.602712 3.645565 3.778331 3.573136 1.720835 0.000000 7.596494 5.060005 4.152588 4.479147 3.790573 8.293561 6.341914 5.678500 5.187395 1.016908 6.550637 2.933955 2.909776 2.136025 6.464675 4.314513 5.094567 6.550864 7.078424 3.362313 6.919101 6.356595 3.292691 3.924742 2.304037 3.110725 2.506767 7.260916 6.834498 7.331727 6.607682 8.084465 6.041415 6.769665 0.000000 8.943124 5.380058 5.629397 3.919321 2.425623 8.988995 7.087518 7.170224 6.178304 1.020004 8.011007 3.062757 3.750026 2.118443 7.865370 5.012476 6.405691 7.393766 8.585626 2.544794 7.683616 7.674308 2.980854 3.987869 3.344893 4.250485 2.975790 8.541297 7.462975 8.299866 8.209293 9.615176 7.596913 8.110316 1.739412 0.000000 2.476226 6.870455 4.242633 10.763066 10.486797 5.513137 4.022662 2.050320 5.258236 8.042940 5.928662 7.869627 6.458633 8.516062 4.730721 6.100467 4.473019 5.522416 3.750962 9.946195 4.765775 1.097966 7.970967 8.591350 5.780406 6.575726 8.674348 5.214138 6.548895 5.669936 3.575106 4.475738 5.947488 6.797013 7.173218 8.440277 0.000000 2.504697 5.062966 2.995155 9.131282 8.898690 4.345191 2.450355 2.121462 3.643532 6.622759 5.144783 6.166350 4.791933 6.959032 3.879994 4.337956 3.137154 4.013088 3.506777 8.343019 3.307148 1.103449 6.215211 6.868868 4.170961 5.063087 7.205246 4.339914 4.967359 4.415135 3.509323 4.491119 5.238131 5.853705 5.856079 7.011678 1.827965 0.000000 11.312071 6.196646 7.891828 0.995740 2.403949 10.450223 9.343082 10.292046 7.528175 4.355735 9.021280 3.875123 5.312736 3.286022 9.323057 6.249593 8.149785 8.513873 10.554940 1.968245 9.376643 10.689541 4.116852 3.500165 5.887354 5.494488 3.474516 9.706099 8.102399 9.264171 10.454512 11.386604 8.801111 8.601319 5.277131 4.468026 11.665089 10.010494 0.000000 4.445419 4.896832 5.928413 10.367514 10.460292 0.994919 2.427058 6.291020 4.431459 9.081711 6.800670 7.482692 6.489693 8.874150 5.431701 5.120682 5.080694 3.266457 5.701269 9.905145 1.967969 5.030382 7.236155 7.718312 6.490018 7.020259 9.270132 4.900449 3.570598 3.503220 6.477859 6.256168 7.476608 7.016523 8.695441 9.341133 5.371602 4.363213 11.082493 0.000000 3.166745 5.576715 1.792293 8.388378 8.365760 5.989977 4.243775 1.003754 3.813544 5.775704 4.004191 5.759660 4.308391 6.155234 3.282479 4.464829 2.662355 4.788572 2.867046 7.665726 4.791362 1.987912 6.167111 6.469398 3.671649 4.118386 6.097752 4.220167 5.753866 5.042627 2.219079 3.875682 3.678670 4.850336 4.863056 6.403632 2.879746 2.299941 9.341990 6.280223 0.000000 C11H19N3O7S 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 0 318.19859999999983 AuxInfo=1/0/N:12,13,18,19,22,14,15,16,21,17,20,10,11,9,8,2,6,7,3,4,5,1/CRV:8.3,9.3,10.3,11.3,16.1,18.1,19.1,21.1/rA:41SO1O1OO1OO1ONNNCCCCC3C3CCC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;s10s12;s11;s2s9s13;s3s9s15;s9;s1s15;s4s5s14;s6s7s18;s1s8;s12;s12;s13;s13;s14;s15;s18;s18;s19;s19;s11;s11;s10;s10;s22;s22;s4;s6;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4005558 0.1197749 0.1101343 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= 15225 NPrTT= 76763 LenC2= 12770 LenP2D= 39243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.29D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 251 251 251 251 251 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1517.43585333117 -1516.59754578185 0.838307549324 -1517.05925550492 -0.461709723075 -1515.45722651456 1.602028990369 -1517.83864329802 -2.381416783466 -1517.92035671270 -0.081713414674 -1518.02779445884 -0.107437746149 -1518.03798564215 -0.010191183308 -1518.04052550647 -0.002539864322 -1518.04077254458 -0.000247038106 -1518.04080706419 -0.000034519614 -1518.04081822990 -0.000011165710 -1518.04093896705 -0.000120737149 -1518.04093412902 0.000004838038 -1518.04094046974 -0.000006340723 -1518.04094051638 -0.000000046638 -1518.04094063632 -0.000000119945 -1518.04094064597 -0.000000009647 -1518.04094064659 -0.000000000621 -1518.04094064674 -0.000000000151 -1518.04094064673 0.000000000015 -1518.04094065 21 1.511976909543e+03 -7.737418194339e+03 2.623735392394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 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= 35511 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062463. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 2.77D+02 7.44D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 1.59D+02 2.31D+00. 123 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 2.83D-01 4.23D-02. 123 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 3.29D-04 1.04D-03. 90 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 3.96D-08 1.11D-05. 12 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 2.43D-12 1.27D-07. 2 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 6.42D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 596 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.920 -2.930 170.623 3.324 1.103 174.044 304.726 3.438 332.104 32.943 17.546 349.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4054.700S 2017-10-25T20:35:14.000+02:00 -88.07000 -18.83194 -18.82017 -18.78957 -18.78783 -18.77747 -18.77631 -18.76849 -14.08390 -14.01425 -13.97780 -10.06204 -10.04746 -10.04461 -10.03976 -9.98007 -9.97568 -9.96599 -9.95881 -9.93129 -9.92640 -9.90968 -7.67072 -5.69394 -5.68929 -5.68015 -1.04016 -1.02613 -1.00392 -0.98536 -0.96137 -0.94654 -0.94362 -0.88826 -0.84329 -0.81698 -0.73700 -0.72521 -0.71143 -0.67520 -0.66112 -0.63446 -0.60407 -0.59022 -0.57221 -0.54191 -0.53784 -0.50574 -0.49926 -0.48799 -0.48504 -0.47078 -0.46586 -0.45694 -0.44506 -0.44008 -0.43230 -0.43019 -0.42426 -0.42020 -0.41456 -0.40364 -0.39950 -0.39702 -0.39351 -0.38041 -0.37281 -0.36613 -0.35769 -0.35643 -0.35263 -0.34876 -0.33759 -0.33375 -0.32779 -0.31202 -0.30157 -0.29546 -0.28419 -0.28069 -0.27090 -0.25935 -0.25466 -0.24546 -0.24105 -0.22474 -0.21440 -0.19063 -0.18291 -0.10701 -0.07117 -0.05840 -0.04916 -0.00401 0.00742 0.01995 0.02910 0.04746 0.05617 0.06344 0.06864 0.08450 0.08836 0.10151 0.10735 0.10968 0.11208 0.12058 0.12270 0.12435 0.13608 0.13961 0.14276 0.14814 0.15049 0.16381 0.16583 0.17103 0.17577 0.17866 0.18415 0.18887 0.19607 0.20320 0.21110 0.21759 0.22467 0.23768 0.24558 0.25118 0.25965 0.27085 0.27727 0.27920 0.28905 0.29368 0.29518 0.30434 0.30844 0.31601 0.32606 0.33338 0.34088 0.34755 0.35406 0.36098 0.36596 0.37602 0.38116 0.39086 0.39892 0.41515 0.42072 0.42765 0.43663 0.44287 0.45068 0.45737 0.46043 0.46545 0.47487 0.48689 0.48928 0.49169 0.50448 0.50650 0.53794 0.54187 0.55769 0.56439 0.58946 0.60205 0.60694 0.60949 0.61994 0.62960 0.63597 0.64987 0.65733 0.66905 0.67791 0.68897 0.69324 0.71082 0.72714 0.74972 0.75992 0.76773 0.79416 0.79821 0.80602 0.82013 0.82960 0.83343 0.83928 0.84803 0.86081 0.87209 0.88670 0.89285 0.90010 0.90598 0.91524 0.92796 0.93967 0.94808 0.95175 0.97011 0.98185 0.99382 1.00851 1.01348 1.02818 1.03245 1.03319 1.06751 1.09083 1.10270 1.11778 1.13305 1.15772 1.16803 1.17753 1.19669 1.22598 1.25840 1.28432 1.29961 1.32585 1.38767 1.42598 1.43506 1.51106 1.58096 1.59879 1.66615 1.67337 1.69265 1.71286 1.75298 5.17167 5.19908 5.21689 7.43592 22.33584 22.37558 22.41015 22.45132 22.48153 22.54566 22.56238 22.56708 22.62644 22.63138 22.66605 31.44006 31.47408 31.49075 41.43410 41.45131 41.49249 41.51122 41.51857 41.53579 41.55363 191.67283 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 41 S O O O O O O O N N N 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 H H 0.097666 -0.223086 -0.310012 -0.416396 -0.229059 -0.402687 -0.231192 -0.409331 -0.210714 -0.639354 -0.565079 -0.396296 -0.485285 -0.120372 -0.155070 0.259321 0.266427 -0.473247 -0.746656 0.147300 0.245074 -0.511278 0.242116 0.229570 0.263048 0.243588 0.239324 0.240779 0.308702 0.262374 0.281988 0.299464 0.296474 0.289281 0.289978 0.312539 0.266940 0.282832 0.382141 0.388996 0.389190 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 S O O O O O O O N N N C C C C C C C C C C C 0.097666 -0.223086 -0.310012 -0.034255 -0.229059 -0.013691 -0.231192 -0.020141 -0.210714 -0.036837 0.020676 0.075390 0.021351 0.118952 0.085709 0.259321 0.266427 0.097829 -0.165205 0.147300 0.245074 0.038494 0.00000 1.72770002e-01 6.35675321e-01 1.71883555e+00 2.09920040e+02 -2.92961389e+00 1.70622839e+02 3.32366669e+00 1.10347284e+00 1.74044462e+02 -17.5743 -6.5437 -5.0821 -0.0019 -0.0006 -0.0003 14.1336 15.6283 21.6716 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1222 13.6803 21.4730 35.5193 40.4255 47.6400 55.7833 67.3523 76.7743 94.0201 104.2288 112.0074 129.8343 136.8767 152.5416 169.7045 190.8915 197.1464 232.3238 243.7523 255.1991 279.2605 287.8781 314.1474 321.1836 330.2801 351.2090 365.9712 383.2600 395.6849 405.3693 425.8739 438.4761 457.7241 499.4741 521.6655 538.6657 569.7126 582.4110 591.2621 605.2650 621.2596 628.7568 655.4589 693.7081 708.6182 723.0590 742.6139 767.6040 783.0447 823.6372 848.7695 865.0539 915.9104 920.8259 922.0219 958.1584 1008.9974 1017.0387 1037.1206 1045.5081 1050.8328 1060.0550 1089.1694 1100.0945 1107.6713 1110.1479 1138.4378 1149.4656 1175.7832 1190.1102 1205.7845 1213.5737 1236.2778 1252.5970 1260.3043 1269.6910 1287.1489 1289.9359 1292.5289 1314.9902 1325.8874 1350.1807 1356.1577 1359.6503 1380.6451 1413.1652 1420.0299 1429.4528 1447.5703 1461.3675 1473.6368 1558.4757 1599.9599 1616.4452 1629.6733 1672.8828 1679.8100 2988.5181 2991.3980 3008.4061 3029.2271 3031.0141 3040.2178 3049.5617 3075.3919 3080.1226 3116.9725 3127.2687 3139.1011 3321.7287 3482.0606 3511.8109 3526.8776 3529.2838 3620.7529 3677.9511 5.9697 6.2344 6.5441 8.5986 6.6872 8.1918 6.9965 6.4518 5.0907 8.0607 7.5827 7.1356 2.3336 3.4248 3.1955 2.5509 1.7029 5.4286 4.0821 3.7937 2.9382 1.7944 1.8737 2.8374 3.6604 1.6914 4.7488 4.4450 3.9373 4.3877 3.6752 4.4470 4.4796 2.1495 3.2782 1.3863 3.3715 5.4642 2.0550 3.0906 2.1002 1.4196 3.5574 2.7440 6.8118 4.2706 4.3017 1.3136 2.5243 2.0744 3.0324 4.2554 3.6080 1.5021 2.2144 1.5280 2.9149 2.5564 3.1209 6.4817 2.9301 2.8025 2.7685 2.5292 3.2559 1.3771 1.2616 1.5569 2.3115 1.0941 1.7093 1.8114 1.8024 1.4918 1.3375 1.5829 1.4081 1.1479 1.4924 1.3431 1.2603 1.5365 1.5779 1.6530 1.6850 1.8154 1.2055 1.1201 1.0951 1.0935 1.0923 1.0875 7.1100 1.2139 8.4764 1.1003 5.1103 9.0129 1.0838 1.0612 1.0598 1.0599 1.0600 1.0975 1.0630 1.0854 1.1037 1.1025 1.0970 1.1099 1.0674 1.0442 1.0640 1.0643 1.0447 1.1008 1.1018 0.0006 0.0007 0.0018 0.0064 0.0064 0.0110 0.0128 0.0172 0.0177 0.0420 0.0485 0.0527 0.0232 0.0378 0.0438 0.0433 0.0366 0.1243 0.1298 0.1328 0.1127 0.0825 0.0915 0.1650 0.2225 0.1087 0.3451 0.3508 0.3408 0.4048 0.3558 0.4752 0.5074 0.2653 0.4818 0.2223 0.5764 1.0449 0.4107 0.6366 0.4533 0.3228 0.8286 0.6946 1.9314 1.2635 1.3251 0.4268 0.8763 0.7494 1.2120 1.8062 1.5907 0.7424 1.1063 0.7653 1.5767 1.5334 1.9020 4.1077 1.8871 1.8233 1.8330 1.7678 2.3215 0.9955 0.9161 1.1889 1.7994 0.8911 1.4264 1.5517 1.5640 1.3434 1.2364 1.4814 1.3374 1.1205 1.4631 1.3220 1.2840 1.5915 1.6948 1.7912 1.8353 2.0389 1.4184 1.3307 1.3184 1.3501 1.3743 1.3914 10.1746 1.8308 13.0491 1.7217 8.4262 14.9842 5.7029 5.5950 5.6511 5.7302 5.7376 5.9768 5.8247 6.0483 6.1693 6.3109 6.3213 6.4438 6.9394 7.4594 7.7312 7.8002 7.6671 8.5023 8.7813 0.4019 0.1572 0.0913 2.4455 0.5870 1.4382 1.4510 2.6920 12.9248 3.2493 0.1318 2.1812 13.2585 5.8521 4.8666 30.3905 78.2551 1.4257 0.6389 1.9684 2.4085 133.1222 85.0363 28.7640 52.8644 102.9923 7.6806 16.7230 13.2226 5.4003 27.7681 21.1020 10.3547 27.9636 35.1885 293.4518 39.1362 48.1932 95.2981 1.9849 46.6497 145.7985 32.3730 16.2682 18.2786 42.5929 25.7654 102.8651 38.5638 14.7452 4.4530 4.1548 27.6872 11.2721 15.5981 14.3432 73.1668 62.1877 43.0999 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