Gaussian 09 GINC-KIMIK2030 CBGUSER 000280101 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 347.7114999999998 0 1 AuxInfo=1/0/N:24,21,17,18,13,14,15,12,20,19,23,22,16,10,9,11,8,1,6,7,5,3,4,2/E:(3,4)(5,6)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1,23.1/rA:37ClSO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;;;;s2;s8;s2;s6s9;s8;s10;s10;s9;s7;s13s16;s14s16;s11;s6s12;s15;s1s19s21;s5s7;s23;s12;s13;s14;s15;s17;s18;s19;s20;s21;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27073.inp" -scrdir="/scratch/" chk=000280101.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 000280101 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 35 32 16 16 16 14 14 12 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 0 2 2 0 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 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 1 2 2 2 2 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 21 21 23 24 24 24 22 3 4 8 10 23 11 20 16 23 34 9 12 11 15 13 14 19 20 25 17 26 18 27 21 28 17 18 29 30 22 31 32 22 33 24 35 36 37 1.7226 1.4563 1.4531 1.7638 1.7246 1.2101 1.3904 1.3271 1.4216 1.4261 1.024 1.4259 1.3712 1.4309 1.4325 1.4001 1.4008 1.4338 1.4356 1.0962 1.3916 1.0959 1.3908 1.0982 1.3708 1.1026 1.4085 1.4161 1.0968 1.0869 1.3693 1.0931 1.0985 1.4253 1.0921 1.5003 1.099 1.1052 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 8 11 16 16 23 2 2 9 8 8 11 2 2 13 6 6 9 8 8 20 10 10 17 10 10 18 9 9 21 7 7 17 13 13 16 14 14 16 11 11 22 6 6 12 15 15 22 1 1 19 5 5 7 23 23 23 35 35 36 2 2 2 2 2 2 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 4 8 10 8 10 10 20 23 34 34 9 12 12 11 15 15 13 14 14 9 19 19 20 25 25 17 26 26 18 27 27 21 28 28 17 18 18 16 29 29 16 30 30 22 31 31 12 32 32 22 33 33 19 21 21 7 24 24 35 36 37 36 37 37 119.5215 106.5007 108.2167 109.151 109.2886 102.8726 118.3656 126.2845 115.7588 117.956 122.9673 117.0129 120.0045 117.0926 124.7583 118.1436 120.8966 119.548 119.5307 122.3533 117.2251 120.4203 119.2841 121.9181 118.7957 120.838 120.1707 118.9902 120.7449 119.7634 119.4898 120.984 119.3413 119.6238 122.6141 117.2932 120.0924 119.4202 120.1572 120.4216 119.3589 119.7228 120.9167 118.5363 118.8167 122.6463 122.8036 117.317 119.8782 119.6208 121.1859 119.1899 119.8919 117.8748 122.2311 122.0809 124.5574 113.3616 112.7621 109.7362 112.8054 106.5514 108.0452 106.5706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 10 10 3 3 4 4 8 8 20 20 11 11 23 23 34 34 16 16 34 34 2 2 12 12 2 2 9 9 8 8 15 15 8 8 11 11 2 2 14 14 2 2 13 13 6 6 9 9 8 8 25 25 10 10 26 26 10 10 27 27 9 9 28 28 7 7 18 18 7 7 17 17 11 11 31 31 15 15 33 33 5 5 5 7 7 7 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 23 23 23 23 23 23 8 8 8 8 8 8 10 10 10 10 10 10 11 11 20 20 16 16 16 16 23 23 23 23 9 9 9 9 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 24 24 24 24 24 24 9 12 9 12 9 12 13 14 13 14 13 14 9 19 12 32 17 18 17 18 5 24 5 24 11 15 11 15 20 25 20 25 6 19 6 19 21 28 21 28 17 26 17 26 18 27 18 27 22 31 22 31 6 32 6 32 16 29 16 29 16 30 16 30 22 33 22 33 13 29 13 29 14 30 14 30 1 21 1 21 1 19 1 19 35 36 37 35 36 37 158.5903 -22.8323 28.2823 -153.1403 -87.6976 90.8798 -166.9583 11.2256 -35.293 142.8909 80.5883 -101.2278 0.1443 -179.4449 -1.6839 178.714 -0.8551 179.3413 178.8445 -0.9591 -0.489 179.6002 179.8172 -0.0935 174.9495 -5.9239 -3.5869 175.5396 -176.3877 4.1558 2.2341 -177.2224 2.4533 -177.9702 -176.7329 2.8436 178.4484 -4.1545 -2.4335 174.9636 179.6159 0.0059 1.4317 -178.1783 -179.566 -0.0742 -1.357 178.1347 178.3455 -1.3458 -1.2522 179.0566 0.5076 -179.9002 179.9812 -0.4266 -0.678 179.6786 178.9365 -0.7069 0.5333 -179.937 -178.9598 0.5699 0.4326 179.764 -176.9572 2.3741 -179.9557 -0.3133 -0.1575 179.4849 -179.9624 0.5137 0.2289 -179.295 179.6994 -0.8417 -0.6219 178.837 -179.2577 1.273 1.3975 -178.0718 118.6489 0.0452 -118.6102 -61.4429 179.9534 61.298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 222 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 37 37 37 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= 15931 NPrTT= 80741 LenC2= 13075 LenP2D= 40377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.38D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00724 0.00898 0.01347 0.01372 0.01403 0.01609 0.01690 0.01703 0.01725 0.01773 0.01828 0.01917 0.01952 0.01961 0.01971 0.02007 0.02039 0.02079 0.02090 0.02118 0.02118 0.02125 0.02150 0.02156 0.02179 0.02266 0.02301 0.02514 0.03734 0.07159 0.07512 0.10212 0.10628 0.12409 0.13194 0.15659 0.15844 0.15868 0.15996 0.15999 0.16000 0.16001 0.16003 0.16010 0.16032 0.16071 0.16215 0.16353 0.18636 0.20847 0.21962 0.22440 0.22516 0.22989 0.23147 0.23819 0.24251 0.24602 0.24663 0.24877 0.24986 0.25005 0.25037 0.25964 0.29226 0.30811 0.31849 0.32896 0.33143 0.33492 0.33792 0.33822 0.33847 0.33886 0.33934 0.34115 0.34141 0.34472 0.34580 0.35174 0.36251 0.37114 0.38977 0.39228 0.39871 0.40708 0.41287 0.41689 0.41920 0.42446 0.43717 0.44489 0.44930 0.45974 0.46059 0.46895 0.48087 0.49114 0.49770 0.51505 0.54267 0.58517 0.93398 0.99019 RFO step: Lambda=-2.95727551D-07. 1 2 0.00114895 0.00000069 0.00000041 0.00000010 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 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 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 3.43671 3.09658 3.09397 3.65441 3.56681 2.38588 2.62405 2.54074 2.67961 2.65572 1.93370 2.69743 2.61874 2.75973 2.70985 2.65123 2.65496 2.70457 2.71074 2.06876 2.66396 2.06853 2.65699 2.06847 2.63659 2.06743 2.69063 2.69283 2.06143 2.07308 2.62685 2.06452 2.07038 2.69476 2.06652 2.88580 2.08965 2.07678 2.08966 2.13352 1.83178 1.85897 1.91208 1.88098 1.82298 2.06073 2.24716 2.01470 2.02133 2.14440 1.99744 2.14128 2.00366 2.20281 2.07670 2.07993 2.05459 2.14698 2.14991 2.04895 2.08430 2.05117 2.10646 2.12546 2.07635 2.10289 2.10349 2.05863 2.10292 2.12125 2.10272 2.08276 2.09645 2.14380 2.04555 2.09377 2.08534 2.11389 2.08393 2.10482 2.08392 2.09440 2.08007 2.06142 2.14168 2.15855 2.03318 2.09144 2.08744 2.10515 2.09052 2.08653 2.06184 2.13476 2.15235 2.14883 1.98201 1.94178 1.89496 1.94384 1.89705 1.88749 1.89778 2.90877 -0.22075 0.58905 -2.54046 -1.42182 1.73184 -2.69072 0.39038 -0.37307 2.70803 1.65951 -1.54258 0.00447 -3.12962 -0.02274 3.12437 -0.01725 3.13708 3.12291 -0.00595 -0.00292 3.13780 3.14011 -0.00236 3.10378 -0.04266 -0.05087 3.08587 -3.11776 0.03881 0.03588 -3.09073 0.03064 -3.11861 -3.10648 0.02746 3.12295 -0.07246 -0.02368 3.06410 3.10898 -0.00030 0.03125 -3.07803 -3.11014 0.00206 -0.03155 3.08065 3.12444 -0.01230 -0.00994 3.13651 0.00341 3.13931 3.12985 -0.01743 -0.00812 3.13966 3.10114 -0.03426 0.00908 3.14056 -3.10279 0.02868 0.00241 3.13125 -3.08494 0.04390 -3.14150 -0.00599 -0.01298 3.12253 -3.14143 0.01035 0.01251 -3.11890 3.14030 -0.01199 -0.00638 3.12451 -3.13602 0.01612 0.01822 -3.11282 2.07587 -0.01103 -2.10008 -1.06484 3.13144 1.04239 -0.00007 -0.00018 -0.00008 0.00012 0.00015 -0.00011 -0.00005 -0.00007 0.00005 0.00000 -0.00001 -0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00006 -0.00001 0.00004 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00004 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00004 -0.00003 0.00000 0.00003 -0.00004 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00003 -0.00002 0.00003 -0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00033 -0.00042 -0.00027 0.00078 0.00097 0.00007 -0.00004 0.00006 0.00005 -0.00011 0.00001 -0.00016 -0.00006 0.00001 -0.00005 -0.00006 -0.00012 0.00006 0.00002 0.00001 0.00004 -0.00001 0.00007 -0.00001 0.00001 0.00001 -0.00004 -0.00004 0.00003 -0.00001 -0.00007 -0.00002 0.00000 -0.00006 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00008 0.00001 0.00013 0.00008 0.00017 -0.00040 0.00004 -0.00005 -0.00004 0.00008 -0.00007 -0.00009 0.00016 -0.00005 -0.00003 0.00007 -0.00001 -0.00014 0.00016 -0.00003 0.00007 -0.00004 -0.00010 0.00014 -0.00004 -0.00011 0.00011 0.00000 -0.00006 0.00012 -0.00006 0.00002 0.00005 -0.00007 -0.00005 -0.00001 0.00006 0.00000 -0.00001 0.00001 -0.00005 0.00003 0.00002 -0.00013 0.00008 0.00006 -0.00003 -0.00006 0.00009 -0.00016 0.00005 0.00010 -0.00013 -0.00011 0.00024 0.00000 -0.00010 0.00011 0.00004 -0.00010 0.00012 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0.00007 -0.00006 0.00006 -0.00223 -0.00205 -0.00217 -0.00218 -0.00199 -0.00211 3.43675 3.09600 3.09365 3.65544 3.56797 2.38582 2.62392 2.54065 2.67979 2.65566 1.93368 2.69730 2.61861 2.75980 2.70982 2.65112 2.65488 2.70458 2.71090 2.06874 2.66405 2.06852 2.65710 2.06848 2.63658 2.06743 2.69058 2.69282 2.06142 2.07305 2.62684 2.06451 2.07037 2.69480 2.06650 2.88565 2.08967 2.07682 2.08965 2.13355 1.83168 1.85914 1.91230 1.88089 1.82269 2.06088 2.24704 2.01465 2.02150 2.14424 1.99735 2.14154 2.00357 2.20278 2.07682 2.07982 2.05443 2.14725 2.14982 2.04913 2.08422 2.05096 2.10663 2.12550 2.07618 2.10302 2.10353 2.05851 2.10311 2.12118 2.10268 2.08273 2.09650 2.14371 2.04553 2.09388 2.08533 2.11393 2.08391 2.10474 2.08392 2.09449 2.08002 2.06154 2.14162 2.15853 2.03322 2.09143 2.08736 2.10529 2.09046 2.08649 2.06176 2.13489 2.15230 2.14881 1.98207 1.94179 1.89501 1.94405 1.89687 1.88743 1.89774 2.90931 -0.22048 0.58947 -2.54032 -1.42126 1.73214 -2.68952 0.39154 -0.37177 2.70930 1.66088 -1.54125 0.00433 -3.13000 -0.02220 3.12381 -0.01742 3.13704 3.12275 -0.00597 -0.00308 3.13757 3.13993 -0.00260 3.10360 -0.04300 -0.05076 3.08582 -3.11726 0.03912 0.03612 -3.09069 0.03046 -3.11853 -3.10651 0.02768 3.12310 -0.07251 -0.02370 3.06387 3.10893 -0.00030 0.03126 -3.07797 -3.11014 0.00197 -0.03159 3.08052 3.12439 -0.01216 -0.01022 3.13642 0.00282 3.13986 3.12945 -0.01669 -0.00809 3.13980 3.10113 -0.03416 0.00912 3.14053 -3.10267 0.02874 0.00228 3.13113 -3.08486 0.04398 -3.14139 -0.00599 -0.01301 3.12239 -3.14156 0.01028 0.01251 -3.11883 3.14056 -0.01185 -0.00632 3.12445 -3.13608 0.01619 0.01816 -3.11276 2.07364 -0.01307 -2.10224 -1.06702 3.12945 1.04028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000027 0.003935 0.001149 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.265397e-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 1 2 2 2 2 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 21 21 23 24 24 24 22 3 4 8 10 23 11 20 16 23 34 9 12 11 15 13 14 19 20 25 17 26 18 27 21 28 17 18 29 30 22 31 32 22 33 24 35 36 37 1.8186 1.6386 1.6373 1.9338 1.8875 1.2626 1.3886 1.3445 1.418 1.4053 1.0233 1.4274 1.3858 1.4604 1.434 1.403 1.4049 1.4312 1.4345 1.0947 1.4097 1.0946 1.406 1.0946 1.3952 1.094 1.4238 1.425 1.0909 1.097 1.3901 1.0925 1.0956 1.426 1.0936 1.5271 1.1058 1.099 1.1058 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 3 4 4 8 11 16 16 23 2 2 9 8 8 11 2 2 13 6 6 9 8 8 20 10 10 17 10 10 18 9 9 21 7 7 17 13 13 16 14 14 16 11 11 22 6 6 12 15 15 22 1 1 19 5 5 7 23 23 23 35 35 36 2 2 2 2 2 2 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 4 8 10 8 10 10 20 23 34 34 9 12 12 11 15 15 13 14 14 9 19 19 20 25 25 17 26 26 18 27 27 21 28 28 17 18 18 16 29 29 16 30 30 22 31 31 12 32 32 22 33 33 19 21 21 7 24 24 35 36 37 36 37 37 122.2417 104.9532 106.511 109.5544 107.7721 104.449 118.0713 128.7529 115.4336 115.8134 122.865 114.4452 122.6861 114.8011 126.2119 118.9864 119.1713 117.7192 123.0128 123.1806 117.3964 119.4216 117.5231 120.6913 121.7798 118.966 120.4865 120.5214 117.9511 120.4882 121.5386 120.477 119.3333 120.1176 122.8305 117.2015 119.9639 119.4814 121.1169 119.4007 120.597 119.4001 120.0004 119.1791 118.1108 122.7095 123.6758 116.4928 119.8307 119.6013 120.6164 119.7782 119.5495 118.135 122.3128 123.3204 123.1189 113.5606 111.2556 108.5735 111.3736 108.6928 108.1455 108.7346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 10 10 3 3 4 4 8 8 20 20 11 11 23 23 34 34 16 16 34 34 2 2 12 12 2 2 9 9 8 8 15 15 8 8 11 11 2 2 14 14 2 2 13 13 6 6 9 9 8 8 25 25 10 10 26 26 10 10 27 27 9 9 28 28 7 7 18 18 7 7 17 17 11 11 31 31 15 15 33 33 5 5 5 7 7 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 23 23 23 23 23 8 8 8 8 8 8 10 10 10 10 10 10 11 11 20 20 16 16 16 16 23 23 23 23 9 9 9 9 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 24 24 24 24 24 9 12 9 12 9 12 13 14 13 14 13 14 9 19 12 32 17 18 17 18 5 24 5 24 11 15 11 15 20 25 20 25 6 19 6 19 21 28 21 28 17 26 17 26 18 27 18 27 22 31 22 31 6 32 6 32 16 29 16 29 16 30 16 30 22 33 22 33 13 29 13 29 14 30 14 30 1 21 1 21 1 19 1 19 35 36 37 35 36 166.6603 -12.6478 33.7503 -145.5579 -81.4645 99.2273 -154.1668 22.3669 -21.3752 155.1585 95.0829 -88.3834 0.256 -179.3138 -1.3026 179.0132 -0.9882 179.7412 178.9298 -0.3408 -0.1671 179.7826 179.9152 -0.1352 177.8335 -2.4445 -2.9148 176.8072 -178.6345 2.2236 2.056 -177.086 1.7555 -178.683 -177.9881 1.5734 178.9317 -4.1518 -1.3568 175.5598 178.1312 -0.0174 1.7907 -176.3579 -178.1981 0.118 -1.8077 176.5084 179.017 -0.7048 -0.5696 179.7086 0.1951 179.8692 179.3271 -0.9987 -0.4654 179.8892 177.6825 -1.9628 0.5204 179.9406 -177.777 1.6432 0.1383 179.4074 -176.754 2.515 -179.9948 -0.3433 -0.7436 178.9078 -179.9905 0.5927 0.717 -178.6998 179.9258 -0.687 -0.3658 179.0214 -179.6809 0.9236 1.0438 -178.3516 118.9387 -0.6318 -120.3255 -61.0111 179.4185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 347.7114999999998 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5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 Cl 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74382 1.22404 0.97439 1.00989 1.08887 0.92407 1.79970 1.78591 1.80330 0.22751 0.22814 0.22692 0.88533 0.71534 0.93454 0.89241 0.58047 0.94559 0.74088 1.22760 0.97486 1.00589 1.13472 0.46563 1.80057 1.80036 1.79999 0.20801 0.20732 0.20787 0.76374 0.75831 0.74999 0.47599 0.28228 0.35498 1.13251 0.85908 0.95399 1.02714 1.25052 0.94789 1.21723 0.45648 0.26048 0.46066 1.13251 0.85910 0.95183 1.03174 1.24649 1.18678 0.98668 0.45049 0.43903 0.27896 1.13243 0.85925 0.97203 0.83801 1.22935 1.15080 1.03845 0.37012 0.29628 0.32013 1.15976 0.83027 0.89063 0.75095 0.94292 0.96402 1.01730 0.27610 -0.00512 0.18085 1.15917 0.83110 0.82297 0.76116 1.00249 0.99959 1.10784 0.21016 0.17873 0.39937 1.17426 0.81372 0.74417 0.51666 0.84018 0.92136 0.89429 0.13929 -0.00006 0.04131 1.17429 0.81373 0.75082 0.45903 0.83282 0.89119 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1.17439 0.81394 0.75568 0.62147 0.84479 0.80727 0.94457 0.16365 -0.02759 0.04621 1.17453 0.81413 0.79766 0.21684 0.88815 0.82234 0.78623 0.05723 0.08799 0.11128 1.17414 0.81429 0.72466 0.72320 0.88404 0.95247 0.92391 0.15507 0.26472 0.20071 0.50520 0.21927 0.51157 0.23186 0.50710 0.21436 0.49973 0.18862 0.50012 0.18147 0.51783 0.24273 0.50668 0.20360 0.51391 0.23588 0.51219 0.22526 0.49617 0.19129 0.50621 0.24653 0.50232 0.22766 0.50634 0.24690 6.4815 -0.3349 -4.7739 8.0568 -125.4600 -165.6454 -156.5786 -9.2137 -13.7264 15.5533 23.7680 -16.4174 -7.3506 -9.2137 -13.7264 15.5533 357.0743 -47.3261 -60.3365 32.9461 -66.1215 -95.6288 54.1289 -0.8876 -53.3142 -15.0681 -8309.1407 -4031.7467 -1364.1621 550.0700 -197.3313 500.5239 86.6903 283.6699 62.3492 -2301.5580 -1758.2385 -817.8112 -22.7636 121.6801 187.0872 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 0 347.7114999999998 AuxInfo=1/0/N:24,21,17,18,13,14,15,12,20,19,23,22,16,10,9,11,8,1,6,7,5,3,4,2/E:(3,4)(5,6)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1,23.1/rA:37ClSO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;;;;s2;s8;s2;s6s9;s8;s10;s10;s9;s7;s13s16;s14s16;s11;s6s12;s15;s1s19s21;s5s7;s23;s12;s13;s14;s15;s17;s18;s19;s20;s21;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.390479 0.000000 8.777836 1.638637 0.000000 7.149103 1.637259 2.868507 0.000000 9.734548 7.061075 8.051067 7.276818 0.000000 5.186066 4.751110 5.338927 5.588103 9.564963 0.000000 10.076574 6.092911 6.707663 6.786517 2.349122 8.657011 0.000000 6.067887 1.933831 2.839040 2.922288 7.810379 2.822505 6.870117 0.000000 4.645138 2.961946 4.176415 3.368392 7.850711 2.506099 7.277768 1.427417 0.000000 7.774128 1.887475 2.829432 2.851259 5.294779 5.525625 4.206516 3.020558 3.773102 0.000000 4.114239 4.271304 5.248094 4.796980 8.791201 1.388588 8.178947 2.432917 1.460386 4.999812 0.000000 6.843090 2.806785 2.964104 4.064103 8.675936 2.450347 7.435758 1.385776 2.468677 3.813366 2.793641 0.000000 7.438533 2.848218 4.081290 3.131416 4.256169 6.190973 3.765775 3.839269 4.142472 1.402970 5.404232 4.875455 0.000000 8.784842 2.829020 3.072660 4.091820 5.387050 5.958688 3.726327 3.750174 4.700647 1.404946 5.717112 4.097955 2.467795 0.000000 4.095368 3.357194 4.857630 3.124707 7.385495 3.786360 7.235269 2.551932 1.433990 3.962875 2.493740 3.812069 3.860925 5.152684 0.000000 9.128934 4.676772 5.359999 5.402366 2.986932 7.491867 1.417986 5.518381 5.990825 2.789914 6.985185 6.146311 2.447478 2.459080 5.986167 0.000000 8.170732 4.163486 5.207994 4.517129 2.898364 7.154939 2.495420 5.046842 5.294561 2.423061 6.414799 5.956126 1.409705 2.851912 4.999617 1.423819 0.000000 9.406907 4.139757 4.452018 5.219934 4.388881 6.947512 2.426642 4.969905 5.733208 2.408849 6.672810 5.329529 2.829364 1.406019 6.044864 1.424984 2.466688 0.000000 2.780869 5.457302 6.583321 5.713550 9.207254 2.409444 8.898891 3.754004 2.496896 6.051448 1.431195 4.224582 6.190490 6.859643 2.858567 7.794863 7.100559 7.683967 0.000000 6.407663 4.160728 4.383278 5.269664 9.503063 1.344503 8.318064 2.411483 2.820744 5.025944 2.343701 1.434463 5.954293 5.259020 4.250741 7.115655 6.944573 6.350714 3.635682 0.000000 2.790473 4.750996 6.246165 4.389477 7.882131 4.237860 8.032890 3.801478 2.456113 5.208656 2.850480 4.922074 4.893677 6.374053 1.395224 6.903773 5.849680 7.127119 2.466777 5.043940 0.000000 1.818631 5.622989 6.972908 5.527602 8.775299 3.679099 8.811057 4.249361 2.826930 6.111302 2.433209 5.065731 5.954127 7.112111 2.438385 7.735524 6.833900 7.856552 1.390071 4.775838 1.426008 0.000000 10.337449 7.099184 7.880964 7.568418 1.262551 9.574541 1.405346 7.852946 8.070852 5.234156 8.964420 8.547436 4.476987 4.993121 7.821637 2.545676 3.071318 3.779208 9.513925 9.379765 8.445464 9.257739 0.000000 11.633213 8.495325 9.151657 9.046855 2.456206 10.804783 2.454120 9.214991 9.468450 6.611656 10.281810 9.801927 5.965318 6.175296 9.284269 3.835050 4.570839 4.838925 10.820196 10.581236 9.876248 10.613602 1.527099 0.000000 7.927670 2.864848 2.405629 4.287474 8.904876 3.434931 7.448039 2.160438 3.458608 3.865281 3.888037 1.094741 5.118731 3.882300 4.707310 6.173582 6.155681 5.164446 5.318764 2.215903 5.907741 6.140322 8.660411 9.857862 0.000000 6.874662 2.963339 4.413957 2.679425 4.707020 6.243476 4.668105 3.897151 3.935200 2.173653 5.270847 5.125494 1.094620 3.451773 3.309403 3.445336 2.180093 3.923161 5.909115 6.161366 4.252402 5.468676 5.170885 6.693520 5.498209 0.000000 9.255127 2.930022 2.604755 4.402669 6.430351 5.829760 4.612524 3.739437 4.914460 2.175425 5.820477 3.738642 3.451501 1.094587 5.605575 3.460147 3.945669 2.187473 7.088836 4.921365 6.885591 7.516670 5.945077 7.021143 3.261036 4.342194 0.000000 4.952395 2.924597 4.514034 2.295173 6.934036 4.682968 6.867474 2.821203 2.188689 3.505608 3.484370 4.196532 3.253344 4.837338 1.094037 5.586778 4.480108 5.726284 3.951374 4.925728 2.162272 3.433775 7.424374 8.929303 4.915906 2.515908 5.372909 0.000000 8.212541 5.031262 6.185989 5.122979 2.177518 7.857879 2.738752 5.856993 5.900776 3.421895 6.995986 6.862091 2.183271 3.942598 5.378369 2.177662 1.090863 3.450775 7.503826 7.784909 6.028088 7.058833 2.774401 4.293136 7.145202 2.529582 5.036277 4.826534 0.000000 10.287689 4.995513 5.034902 6.189337 4.898684 7.522348 2.640115 5.739270 6.584997 3.406162 7.410305 5.881777 3.926311 2.166734 7.022403 2.190276 3.460435 1.097026 8.458755 6.830936 8.100508 8.738920 4.042266 4.794082 5.588290 5.019907 2.517352 6.764061 4.355848 0.000000 2.952706 6.406880 7.416246 6.754191 10.037068 2.598923 9.683020 4.603531 3.477290 6.988874 2.171476 4.823373 7.180865 7.686688 3.950876 8.635563 8.028454 8.477397 1.092496 3.939660 3.469185 2.183377 10.300507 11.543895 5.893985 6.956756 7.848056 5.043481 8.434632 9.178447 0.000000 7.264744 5.001676 4.931014 6.205655 10.296448 2.078993 8.948881 3.407808 3.916182 5.830227 3.323945 2.195804 6.856395 5.857547 5.345246 7.803913 7.782589 6.911573 4.487664 1.095596 6.100968 5.724407 10.072493 11.193223 2.556136 7.149121 5.360790 6.011353 8.667214 7.246936 4.586157 0.000000 2.901582 5.367765 6.931223 4.730969 7.821909 5.330278 8.277306 4.710438 3.452334 5.711661 3.943561 5.914715 5.158624 6.958222 2.167166 7.214436 6.026018 7.616724 3.444727 6.121067 1.093555 2.185936 8.530917 9.970357 6.855970 4.358028 7.572329 2.501470 6.021724 8.636621 4.360799 7.185251 0.000000 10.798626 6.559133 6.963695 7.418376 3.221731 8.995116 1.023271 7.303368 7.830766 4.707229 8.661333 7.700053 4.521994 3.935578 7.940732 2.074623 3.377835 2.532222 9.454889 8.555854 8.788612 9.489649 2.067476 2.507439 7.606516 5.501949 4.642149 7.624199 3.744348 2.295034 10.185450 9.079523 9.112118 0.000000 12.484641 8.745198 9.239725 9.322831 3.176130 11.368467 2.762872 9.628247 10.018350 6.877532 10.897871 10.162838 6.347153 6.319485 9.885040 4.127561 4.997488 4.960050 11.538637 11.029126 10.583666 11.373625 2.186136 1.105795 10.105197 7.125852 7.083339 9.461963 4.831598 4.772850 12.289441 11.601849 10.700461 2.567477 0.000000 11.899893 9.244127 10.008258 9.658869 2.567054 11.510770 3.372934 9.951190 10.089575 7.380978 10.900571 10.623607 6.580189 7.085096 9.778307 4.668393 5.170761 5.797646 11.329155 11.378802 10.257425 11.012436 2.146841 1.098987 10.745099 7.183716 7.984653 9.407275 4.678862 5.842926 12.053747 12.037170 10.247427 3.576698 1.791513 0.000000 11.637247 8.751666 9.365011 9.454796 3.184681 10.632505 2.755284 9.282431 9.531101 6.872084 10.211421 9.753112 6.354721 6.310491 9.467639 4.123238 5.007341 4.948576 10.738764 10.418611 10.031258 10.635757 2.187619 1.105798 9.817905 7.149294 7.080282 9.231437 4.854552 4.758168 11.380365 10.958217 10.208550 2.551248 1.790865 1.791984 0.000000 0.2595665 0.1082196 0.0881456 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= 264 264 264 264 264 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15931 NPrTT= 80741 LenC2= 12850 LenP2D= 39345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.95D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 258 259 260 261 261 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1846.59062918792 -1846.47266715726 0.117962030658 -1847.04331813224 -0.570650974979 -1847.03654032161 0.006777810629 -1847.20037366753 -0.163833345913 -1847.25178681164 -0.051413144111 -1847.25406658601 -0.002279774376 -1847.25465821217 -0.000591626162 -1847.25473099049 -0.000072778314 -1847.25473451297 -0.000003522482 -1847.25454816920 0.000186343775 -1847.25454816033 0.000000008863 -1847.25454862370 -0.000000463364 -1847.25454912779 -0.000000504094 -1847.25454919142 -0.000000063628 -1847.25454919592 -0.000000004502 -1847.25454919619 -0.000000000265 -1847.25454919618 0.000000000010 -1847.25454919621 -0.000000000033 -1847.25454920 19 1.842458245734e+03 -8.836042013824e+03 2.900519008228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737688. IVT= 260580 IEndB= 260580 NGot= 939524096 MDV= 143118861 LenX= 143118861 LenY= 143038896 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.55001277e+00 -1.31761689e-01 -1.87819631e+00 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 17 16 8 8 8 7 7 6 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 -0.017330554 0.041839320 0.003974241 0.011824985 0.058616097 -0.079081750 -0.004378728 -0.177532382 -0.027171323 -0.027221522 0.065247927 0.168943079 -0.027567850 0.057612102 0.037318835 -0.007990973 0.014743561 -0.003254200 -0.001693177 0.003678502 0.002672597 -0.030868669 0.027016501 -0.027374643 0.004199227 0.002475208 0.011376273 0.055475203 0.020666109 -0.021284304 -0.008864518 0.002476680 -0.013164161 -0.005581130 -0.014549458 -0.019062874 -0.010675741 0.004924809 0.007868089 -0.006619353 -0.017156308 -0.005184754 0.013223272 -0.013220046 0.010428502 0.016661313 -0.000051094 -0.009452887 0.002291300 0.014246006 0.005310205 0.000770465 0.004548122 0.002303573 -0.000312290 -0.015333578 -0.013275467 0.005899205 -0.011997104 0.002040905 -0.005893625 0.012129236 0.000022852 0.013744199 -0.018492935 0.009219644 0.016880132 -0.060862048 -0.033214036 0.017279272 0.010057114 -0.004860251 0.001132446 0.001248482 0.002382216 0.000343517 -0.000544746 0.000113019 -0.001079932 0.001617442 0.001423720 -0.003928681 0.002468516 -0.005185826 -0.000834224 -0.005534076 -0.001906914 0.004098854 -0.003178647 -0.003333475 0.000388032 -0.001416013 -0.000130994 0.000337261 0.001142650 0.001290597 0.000248731 0.000381271 0.001271838 0.000789011 0.002213247 0.000411032 0.000766987 -0.005013787 0.001563029 -0.003366019 -0.001638411 0.001065635 -0.002146426 -0.002828269 -0.004062023 0.177532382 0.029968222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1847.33774916908 -1847.33782759371 -0.000078424635 -1847.33780226336 0.000025330353 -1847.33782985280 -0.000027589439 -1847.33783094721 -0.000001094407 -1847.33783103122 -0.000000084014 -1847.33783104524 -0.000000014022 -1847.33783104611 -0.000000000869 -1847.33783104621 -0.000000000099 -1847.33783104621 -0.000000000001 -1847.33783105 10 1.840289795315e+03 -8.684401944282e+03 2.826229057472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737688. IVT= 260580 IEndB= 260580 NGot= 939524096 MDV= 143118861 LenX= 143118861 LenY= 143038896 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V -100.717100 -88.301194 -18.769048 -18.768402 -18.765380 -14.071394 -14.027106 -10.035409 -9.991029 -9.989162 -9.980086 -9.976770 -9.967136 -9.966336 -9.963441 -9.948902 -9.947781 -9.945848 -9.945693 -9.942995 -9.938961 -9.937179 -9.933006 -9.925907 -9.196082 -7.893006 -7.021916 -7.008190 -7.007610 -5.912881 -5.911017 -5.910047 -0.979488 -0.972914 -0.896785 -0.893266 -0.882675 -0.825549 -0.813958 -0.787508 -0.765776 -0.735385 -0.716156 -0.712416 -0.695813 -0.694401 -0.657801 -0.613244 -0.604275 -0.595840 -0.588074 -0.562393 -0.545517 -0.520956 -0.503746 -0.500371 -0.486387 -0.468274 -0.456294 -0.438645 -0.436430 -0.432349 -0.431027 -0.426850 -0.417564 -0.410699 -0.407570 -0.403454 -0.400240 -0.393871 -0.391832 -0.382728 -0.373383 -0.369450 -0.354414 -0.351729 -0.348249 -0.346524 -0.342499 -0.314375 -0.302917 -0.294743 -0.282096 -0.263337 -0.258261 -0.252381 -0.247649 -0.246716 -0.245213 -0.234680 -0.230018 -0.228643 -0.226400 -0.119851 -0.089788 -0.081566 -0.080227 -0.071903 -0.054358 -0.042509 -0.027469 -0.011617 -0.009719 -0.002307 0.015221 0.023424 0.070842 0.074873 0.084043 0.094093 0.099489 0.107233 0.110159 0.113180 0.122885 0.129214 0.139748 0.142718 0.147044 0.150374 0.154111 0.157459 0.159007 0.181279 0.183891 0.187143 0.196151 0.207452 0.213933 0.225685 0.226711 0.230939 0.241071 0.246748 0.252125 0.253293 0.259764 0.264289 0.275127 0.276474 0.281830 0.286459 0.291373 0.301686 0.309184 0.311871 0.318171 0.321358 0.323145 0.327134 0.329124 0.334579 0.339224 0.345954 0.351498 0.356839 0.362055 0.370169 0.374686 0.378191 0.382464 0.387048 0.391997 0.394034 0.395950 0.404671 0.409190 0.420685 0.424412 0.428337 0.437713 0.450535 0.468226 0.476749 0.481149 0.489698 0.492468 0.500172 0.525324 0.527204 0.539385 0.546719 0.564224 0.569129 0.581890 0.586850 0.591187 0.595372 0.604335 0.614553 0.628090 0.629147 0.636361 0.646162 0.659277 0.668528 0.682903 0.686450 0.700127 0.710614 0.728913 0.744611 0.747734 0.751394 0.764660 0.777320 0.782982 0.806132 0.808452 0.809968 0.819439 0.838558 0.843230 0.865866 0.881031 0.907437 0.911301 0.919748 0.929206 0.936881 0.946833 0.961229 0.974568 0.984463 1.002860 1.012781 1.025666 1.030037 1.042420 1.056715 1.084510 1.106262 1.119062 1.128861 1.155972 1.173143 1.183220 1.211397 1.217635 1.276533 1.304461 1.344055 1.352195 1.391396 1.416357 1.449522 1.455302 1.486151 1.537327 1.653014 5.067121 5.109156 5.179400 5.861601 5.895779 5.897154 7.467937 8.795668 22.228354 22.268349 22.384613 22.439728 22.508059 22.530435 22.541432 22.549495 22.582068 22.588883 22.603017 22.640494 22.679107 22.685579 22.715281 22.747900 22.757075 31.464756 31.518329 41.428789 41.445432 41.516035 191.729445 217.697272 137.016877 121.097979 29.119008 29.118980 29.117297 22.044665 22.045727 15.958846 15.957182 15.956315 15.952913 15.953971 15.955192 15.953106 15.953029 15.954631 15.953281 15.954163 15.954727 15.954350 15.953704 15.953179 15.954196 15.954832 21.398130 18.406439 20.478999 20.497515 20.497820 17.468299 17.474538 17.476386 2.463614 2.574815 1.809869 2.098162 2.830863 1.955801 1.604261 2.001011 2.054355 1.756002 1.623345 1.730703 1.975942 1.744081 2.206750 1.630249 1.554740 1.722303 1.653782 1.795801 1.619290 1.267335 1.420293 1.515247 1.587635 1.893245 1.620648 1.538547 1.510868 1.250574 1.466402 1.363212 1.451832 1.283899 1.441289 1.460356 1.658305 1.595915 2.033093 1.092832 1.427385 2.101560 1.419610 1.294473 1.739503 1.341547 1.405056 1.347165 1.630394 1.619549 2.401391 1.183924 2.160052 1.438831 2.100269 2.183981 2.308181 1.621380 2.298614 1.733817 2.044677 1.634830 1.960211 2.586978 1.988702 1.434714 1.760536 2.158546 2.697875 2.531735 2.529298 2.728768 1.924740 1.309502 1.464891 1.770653 1.318878 1.373770 1.916144 1.444159 1.439410 1.325284 1.410838 1.415944 1.330109 1.252244 1.304908 1.582573 1.496681 1.523023 1.215101 1.529288 1.502894 1.189858 1.503338 1.770356 1.383132 1.182588 1.395496 1.226257 1.496916 1.234448 1.505698 1.460656 1.389505 1.441104 1.463644 1.521416 1.580707 1.506674 1.583850 1.461438 1.814698 1.744497 1.897575 1.732099 1.647419 1.943484 1.753273 1.637836 1.966533 2.020251 1.888464 2.063342 1.764761 1.868880 2.131765 1.829121 2.459050 1.607808 2.141877 1.700836 1.886634 2.009404 1.975084 2.154149 2.089069 1.898165 1.675952 2.020393 1.791896 2.482926 3.220819 2.286877 2.169122 2.775227 2.228831 2.316216 2.113097 2.280053 2.167527 2.461142 2.657889 2.336032 2.710495 3.073692 2.715831 2.580707 2.706603 2.333614 2.428150 2.428503 2.500461 2.509253 2.979529 2.543550 2.467068 2.481638 2.320286 2.619871 2.514505 2.493548 2.629963 2.600437 2.805637 2.665514 2.862604 2.726784 2.509944 2.779453 2.661617 2.717539 2.754218 2.761497 2.745212 2.656566 2.718318 2.871243 2.860624 2.825779 2.969201 2.979605 3.015073 3.089247 3.152926 2.575703 3.095830 2.633454 3.042471 3.464574 3.057415 2.921296 2.814691 2.839278 2.914133 2.549306 2.793194 2.844689 3.087966 3.192770 2.894099 3.575176 3.810594 3.787442 3.529713 3.651723 4.661279 4.940478 13.872962 13.810631 13.874106 16.518210 16.519363 16.573898 29.821745 34.860345 57.410693 57.406653 57.405356 57.406353 57.407066 57.407152 57.407133 57.400707 57.409387 57.386728 57.394388 57.399699 57.398982 57.397545 57.397110 57.383606 57.381941 80.072512 80.068606 105.855505 105.852438 105.846611 495.511145 561.922524 1.840289795315D+03 PT5729.600S 2018-03-21T21:53:45.000+01:00 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 Cl S O O O N N C 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 0.009764 1.041010 -0.565980 -0.563606 -0.206845 -0.007681 -0.472584 -0.085184 0.307655 -0.163342 -0.021544 -0.193904 -0.183305 -0.217545 -0.329361 0.514898 -0.334659 -0.444465 -0.292870 -0.375808 -0.255838 -0.144375 0.243614 -0.817216 0.275523 0.256568 0.278535 0.311650 0.318401 0.239436 0.289717 0.250210 0.262551 0.312545 0.247263 0.270015 0.246758 0.00000 -14.07139 -14.02711 -10.03541 -9.99103 -9.98916 -9.98009 -9.97677 -9.96714 -9.96634 -9.96344 -9.94890 -9.94778 -9.94585 -9.94569 -9.94299 -9.93896 -9.93718 -9.93301 -9.92591 -9.19608 -7.89301 -7.02192 -7.00819 -7.00761 -5.91288 -5.91102 -5.91005 -0.97949 -0.97291 -0.89679 -0.89327 -0.88267 -0.82555 -0.81396 -0.78751 -0.76578 -0.73538 -0.71616 -0.71242 -0.69581 -0.69440 -0.65780 -0.61324 -0.60428 -0.59584 -0.58807 -0.56239 -0.54552 -0.52096 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6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74384 1.22401 0.97470 1.01023 1.09036 0.92790 1.79966 1.78463 1.80311 0.22777 0.22871 0.22733 0.88164 0.69285 0.92746 0.91013 0.61296 0.96611 0.74102 1.22738 0.97802 1.00476 1.11956 0.67298 1.79797 1.79675 1.79670 0.20949 0.20846 0.20875 0.70884 0.70317 0.69961 0.51377 0.36075 0.39424 1.13286 0.85891 0.97866 1.01598 1.25017 0.82127 1.19071 0.50168 0.28812 0.49190 1.13286 0.85891 0.97828 1.01865 1.24698 1.15199 0.86234 0.50005 0.47166 0.30535 1.13253 0.85918 0.97491 0.86302 1.24196 1.10168 1.03264 0.41271 0.32707 0.29980 1.15980 0.83024 0.89211 0.76310 0.97343 0.94762 0.99003 0.28054 -0.02598 0.20552 1.15915 0.83111 0.82425 0.74937 1.01082 1.03710 1.07139 0.20288 0.23052 0.32972 1.17450 0.81373 0.74949 0.56745 0.79870 0.91027 0.83544 0.14724 -0.01735 0.09281 1.17433 0.81378 0.75336 0.45911 0.83742 0.89420 0.88310 -0.01862 -0.08636 -0.07314 1.17443 0.81389 0.74306 0.57803 0.79525 0.89844 0.88255 0.05183 0.05793 0.08945 1.17440 0.81382 0.76537 0.40671 0.83502 0.89997 0.83757 0.15422 -0.00998 0.15515 1.17437 0.81401 0.75487 0.55786 0.82564 0.94915 0.84816 0.09227 0.19192 -0.00612 1.17439 0.81399 0.75499 0.55974 0.88695 0.86046 0.86540 0.03925 0.07132 0.19987 1.17438 0.81405 0.75543 0.53497 0.87819 0.90275 0.83346 0.02200 0.19261 0.09520 1.17436 0.81395 0.75472 0.56633 0.83756 0.89375 0.88610 0.20988 0.05774 0.14884 1.17442 0.81410 0.76956 0.30643 0.81006 0.88962 0.86253 -0.04210 -0.07356 -0.02014 1.17435 0.81406 0.75229 0.56387 0.88011 0.90630 0.83744 0.07997 0.19528 0.13642 1.17434 0.81410 0.74737 0.56005 0.89193 0.87140 0.86409 0.17023 0.12138 0.21697 1.17436 0.81398 0.75389 0.54613 0.84998 0.88555 0.88640 0.19763 0.05558 0.11259 1.17444 0.81412 0.77153 0.50725 0.81754 0.87568 0.88402 0.18898 0.14094 0.18788 1.17439 0.81404 0.75444 0.54575 0.81530 0.92069 0.87690 0.10467 0.10504 0.12845 1.17451 0.81396 0.75146 0.66033 0.84368 0.77472 0.91325 0.12873 -0.01886 0.06110 1.17459 0.81417 0.79578 0.24599 0.86382 0.79438 0.80582 0.08301 0.10432 0.09439 1.17418 0.81430 0.72475 0.72822 0.87877 0.94835 0.91529 0.16026 0.25149 0.20026 0.50193 0.20389 0.50786 0.22721 0.50683 0.21312 0.50558 0.21322 0.50251 0.17685 0.51369 0.25341 0.50611 0.20098 0.51408 0.23076 0.51026 0.22567 0.49671 0.18703 0.50419 0.25405 0.50421 0.22145 0.50440 0.25553 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 Cl S O O O N N C 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 -0.033395 0.857768 -0.530271 -0.527088 -0.245502 -0.016386 -0.446313 -0.072287 0.362820 -0.084841 -0.032241 -0.202131 -0.226352 -0.203049 -0.343237 0.509089 -0.340081 -0.431851 -0.276086 -0.362385 -0.239648 -0.102887 0.223721 -0.795861 0.294173 0.264933 0.280051 0.281202 0.320646 0.232907 0.292914 0.255159 0.264076 0.316260 0.241762 0.274341 0.240068 0.00000 2.21892814e+00 -6.66861378e-02 -2.26034134e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6400 -0.1695 -5.7452 8.0527 -131.8812 -169.2649 -156.9388 -7.2030 -16.6469 15.7398 20.8138 -16.5700 -4.2438 -7.2030 -16.6469 15.7398 333.6077 -39.7454 -66.7272 25.9147 -81.3656 -120.0134 62.4290 -0.1292 -56.5514 -20.6499 -9517.4443 -4239.7997 -1381.5390 492.0153 -448.3686 536.7053 123.7571 144.5358 86.7933 -2546.8176 -1921.1208 -841.8282 -47.4815 64.2194 166.3104 0 -1847.337831 5.689E-9 5.945E-5 15.4745394,-12.3193638,-3.1551756,-5.3552871,-12.3765828,11.7021867 C01 [X(C17H13Cl1N2O3S1)] 2.2189281 -0.0666861 -2.2603413 @ 0.000025993 -0.000062019 0.000004434 -0.000051736 -0.000238663 0.000166375 -0.000003561 0.000182796 0.000023741 0.000019234 -0.000024911 -0.000076620 0.000020241 -0.000085072 -0.000065942 0.000053256 -0.000065472 0.000076411 0.000068711 0.000020332 -0.000049592 -0.000149968 0.000022716 -0.000134279 0.000050268 0.000011280 0.000023421 0.000180140 0.000094675 -0.000046953 -0.000083390 -0.000007630 -0.000069532 0.000043466 -0.000065193 0.000094705 -0.000068830 -0.000026160 0.000023059 -0.000054665 -0.000027897 0.000009783 0.000010051 0.000017632 0.000013007 -0.000083031 -0.000008610 0.000044983 0.000049825 0.000023684 -0.000020700 0.000049955 0.000008958 -0.000022653 0.000039193 -0.000050517 -0.000007411 -0.000018251 0.000144199 -0.000102506 0.000038643 -0.000054363 0.000022132 -0.000060876 0.000123774 -0.000013108 0.000013858 0.000086520 0.000072156 -0.000090094 -0.000005782 0.000029783 -0.000000361 0.000009119 -0.000002044 0.000017062 0.000004749 -0.000004881 0.000000156 -0.000006410 -0.000001333 -0.000014434 -0.000015559 -0.000000941 0.000004177 -0.000009883 -0.000004522 -0.000007231 -0.000001903 0.000002613 -0.000004093 0.000011031 0.000004862 -0.000015252 -0.000018864 0.000024717 -0.000012308 0.000014050 -0.000003818 -0.000016581 0.000000108 0.000004486 0.000019925 0.000002740 0.000006033 0.000015772 0.000008937 -0.000008974 0.000014739 -0.000012393 -0.000010893 347.7114999999998 AuxInfo=1/0/N:24,21,17,18,13,14,15,12,20,19,23,22,16,10,9,11,8,1,6,7,5,3,4,2/E:(3,4)(5,6)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1,23.1/rA:37ClSO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;;;;s2;s8;s2;s6s9;s8;s10;s10;s9;s7;s13s16;s14s16;s11;s6s12;s15;s1s19s21;s5s7;s23;s12;s13;s14;s15;s17;s18;s19;s20;s21;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000280101 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H13ClN2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 347.7114999999998 0 1 AuxInfo=1/0/N:24,21,17,18,13,14,15,12,20,19,23,22,16,10,9,11,8,1,6,7,5,3,4,2/E:(3,4)(5,6)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1,23.1/rA:37ClSO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;;;;s2;s8;s2;s6s9;s8;s10;s10;s9;s7;s13s16;s14s16;s11;s6s12;s15;s1s19s21;s5s7;s23;s12;s13;s14;s15;s17;s18;s19;s20;s21;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27839.inp" -scrdir="/scratch/" chk=000280101-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 000280101 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 35 32 16 16 16 14 14 12 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 0 2 2 0 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 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| 0.000287 0.000093 0.106852 0.027965 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.166264e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2170.5452315712 282 652 282 93 93 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 37 37 37 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 0 347.7114999999998 AuxInfo=1/0/N:24,21,17,18,13,14,15,12,20,19,23,22,16,10,9,11,8,1,6,7,5,3,4,2/E:(3,4)(5,6)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1,23.1/rA:37ClSO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;;;;s2;s8;s2;s6s9;s8;s10;s10;s9;s7;s13s16;s14s16;s11;s6s12;s15;s1s19s21;s5s7;s23;s12;s13;s14;s15;s17;s18;s19;s20;s21;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.390479 0.000000 8.777837 1.638638 0.000000 7.149103 1.637258 2.868507 0.000000 9.734548 7.061075 8.051068 7.276819 0.000000 5.186066 4.751110 5.338927 5.588103 9.564964 0.000000 10.076575 6.092911 6.707663 6.786517 2.349123 8.657011 0.000000 6.067888 1.933830 2.839040 2.922288 7.810380 2.822505 6.870117 0.000000 4.645138 2.961946 4.176416 3.368391 7.850711 2.506100 7.277767 1.427418 0.000000 7.774129 1.887475 2.829431 2.851259 5.294780 5.525625 4.206516 3.020558 3.773102 0.000000 4.114239 4.271304 5.248094 4.796980 8.791201 1.388588 8.178946 2.432917 1.460386 4.999812 0.000000 6.843091 2.806786 2.964104 4.064103 8.675936 2.450347 7.435757 1.385776 2.468677 3.813365 2.793641 0.000000 7.438533 2.848217 4.081289 3.131415 4.256170 6.190973 3.765776 3.839269 4.142471 1.402970 5.404231 4.875454 0.000000 8.784842 2.829019 3.072659 4.091820 5.387051 5.958688 3.726327 3.750174 4.700647 1.404946 5.717111 4.097955 2.467795 0.000000 4.095368 3.357193 4.857630 3.124706 7.385495 3.786360 7.235268 2.551932 1.433989 3.962875 2.493739 3.812068 3.860924 5.152683 0.000000 9.128934 4.676772 5.359998 5.402366 2.986932 7.491867 1.417986 5.518381 5.990825 2.789914 6.985185 6.146311 2.447478 2.459080 5.986167 0.000000 8.170732 4.163486 5.207994 4.517130 2.898364 7.154940 2.495420 5.046843 5.294561 2.423062 6.414799 5.956126 1.409706 2.851913 4.999618 1.423819 0.000000 9.406908 4.139757 4.452018 5.219935 4.388881 6.947513 2.426641 4.969906 5.733208 2.408850 6.672811 5.329529 2.829364 1.406020 6.044864 1.424984 2.466688 0.000000 2.780870 5.457301 6.583321 5.713549 9.207254 2.409443 8.898891 3.754004 2.496896 6.051448 1.431194 4.224582 6.190489 6.859642 2.858566 7.794863 7.100559 7.683967 0.000000 6.407664 4.160728 4.383278 5.269664 9.503064 1.344503 8.318064 2.411483 2.820744 5.025943 2.343701 1.434462 5.954293 5.259020 4.250740 7.115655 6.944573 6.350715 3.635682 0.000000 2.790474 4.750995 6.246166 4.389476 7.882132 4.237860 8.032890 3.801478 2.456112 5.208656 2.850480 4.922074 4.893677 6.374053 1.395224 6.903773 5.849681 7.127120 2.466776 5.043940 0.000000 1.818632 5.622989 6.972908 5.527601 8.775299 3.679099 8.811057 4.249361 2.826929 6.111302 2.433208 5.065731 5.954127 7.112110 2.438385 7.735524 6.833900 7.856553 1.390071 4.775837 1.426008 0.000000 10.337449 7.099184 7.880964 7.568418 1.262551 9.574541 1.405346 7.852946 8.070851 5.234157 8.964420 8.547436 4.476988 4.993121 7.821637 2.545677 3.071318 3.779208 9.513925 9.379765 8.445464 9.257739 0.000000 11.633213 8.495325 9.151657 9.046856 2.456206 10.804783 2.454121 9.214992 9.468449 6.611657 10.281810 9.801926 5.965319 6.175296 9.284269 3.835051 4.570838 4.838925 10.820196 10.581237 9.876248 10.613603 1.527099 0.000000 7.927671 2.864848 2.405629 4.287474 8.904876 3.434932 7.448038 2.160438 3.458609 3.865280 3.888038 1.094742 5.118730 3.882299 4.707310 6.173582 6.155681 5.164446 5.318764 2.215903 5.907741 6.140322 8.660411 9.857862 0.000000 6.874663 2.963339 4.413957 2.679426 4.707020 6.243476 4.668105 3.897152 3.935200 2.173653 5.270847 5.125494 1.094620 3.451773 3.309403 3.445336 2.180094 3.923162 5.909115 6.161366 4.252402 5.468676 5.170885 6.693520 5.498209 0.000000 9.255128 2.930023 2.604755 4.402670 6.430351 5.829761 4.612523 3.739437 4.914460 2.175425 5.820477 3.738642 3.451501 1.094588 5.605576 3.460147 3.945670 2.187473 7.088836 4.921365 6.885591 7.516670 5.945078 7.021143 3.261036 4.342194 0.000000 4.952395 2.924597 4.514034 2.295173 6.934036 4.682968 6.867473 2.821203 2.188688 3.505608 3.484370 4.196533 3.253344 4.837337 1.094037 5.586778 4.480108 5.726285 3.951374 4.925728 2.162271 3.433775 7.424374 8.929303 4.915906 2.515908 5.372910 0.000000 8.212542 5.031262 6.185989 5.122979 2.177518 7.857879 2.738752 5.856993 5.900776 3.421896 6.995986 6.862091 2.183272 3.942598 5.378369 2.177661 1.090863 3.450775 7.503826 7.784909 6.028089 7.058834 2.774401 4.293135 7.145202 2.529582 5.036277 4.826534 0.000000 10.287689 4.995513 5.034901 6.189337 4.898684 7.522347 2.640115 5.739269 6.584997 3.406162 7.410304 5.881777 3.926310 2.166734 7.022402 2.190276 3.460435 1.097025 8.458754 6.830936 8.100508 8.738920 4.042266 4.794082 5.588289 5.019907 2.517351 6.764061 4.355848 0.000000 2.952707 6.406880 7.416246 6.754190 10.037068 2.598922 9.683019 4.603531 3.477290 6.988874 2.171476 4.823372 7.180864 7.686688 3.950876 8.635563 8.028455 8.477397 1.092496 3.939660 3.469185 2.183377 10.300507 11.543896 5.893985 6.956756 7.848056 5.043482 8.434633 9.178446 0.000000 7.264744 5.001676 4.931014 6.205655 10.296448 2.078993 8.948881 3.407808 3.916183 5.830227 3.323945 2.195804 6.856395 5.857548 5.345246 7.803914 7.782589 6.911574 4.487664 1.095596 6.100968 5.724407 10.072493 11.193224 2.556137 7.149122 5.360791 6.011353 8.667215 7.246937 4.586157 0.000000 2.901582 5.367764 6.931223 4.730969 7.821909 5.330278 8.277305 4.710438 3.452333 5.711661 3.943560 5.914715 5.158623 6.958222 2.167166 7.214436 6.026018 7.616724 3.444727 6.121067 1.093555 2.185936 8.530917 9.970357 6.855970 4.358028 7.572329 2.501469 6.021724 8.636620 4.360799 7.185250 0.000000 10.798626 6.559133 6.963695 7.418376 3.221731 8.995116 1.023271 7.303368 7.830765 4.707229 8.661333 7.700052 4.521994 3.935578 7.940732 2.074623 3.377835 2.532221 9.454888 8.555853 8.788612 9.489649 2.067476 2.507440 7.606515 5.501949 4.642148 7.624198 3.744348 2.295033 10.185449 9.079523 9.112118 0.000000 12.484641 8.745198 9.239725 9.322832 3.176130 11.368467 2.762872 9.628248 10.018350 6.877533 10.897871 10.162838 6.347154 6.319485 9.885040 4.127561 4.997487 4.960050 11.538637 11.029126 10.583666 11.373625 2.186136 1.105795 10.105196 7.125852 7.083339 9.461963 4.831597 4.772850 12.289441 11.601850 10.700461 2.567478 0.000000 11.899893 9.244127 10.008258 9.658869 2.567054 11.510770 3.372934 9.951190 10.089574 7.380978 10.900570 10.623607 6.580190 7.085097 9.778307 4.668393 5.170760 5.797646 11.329154 11.378802 10.257425 11.012436 2.146841 1.098987 10.745098 7.183716 7.984652 9.407275 4.678861 5.842925 12.053747 12.037170 10.247427 3.576698 1.791513 0.000000 11.637247 8.751666 9.365011 9.454796 3.184680 10.632505 2.755284 9.282431 9.531101 6.872084 10.211421 9.753111 6.354721 6.310492 9.467639 4.123238 5.007340 4.948575 10.738764 10.418611 10.031258 10.635757 2.187619 1.105798 9.817905 7.149294 7.080281 9.231437 4.854551 4.758168 11.380365 10.958217 10.208550 2.551248 1.790865 1.791984 0.000000 C17H13ClN2O3S 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 0 347.7114999999998 AuxInfo=1/0/N:24,21,17,18,13,14,15,12,20,19,23,22,16,10,9,11,8,1,6,7,5,3,4,2/E:(3,4)(5,6)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1,23.1/rA:37ClSO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;s2;s2;;;;s2;s8;s2;s6s9;s8;s10;s10;s9;s7;s13s16;s14s16;s11;s6s12;s15;s1s19s21;s5s7;s23;s12;s13;s14;s15;s17;s18;s19;s20;s21;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2595665 0.1082196 0.0881456 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= 15931 NPrTT= 80741 LenC2= 12850 LenP2D= 39345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.95D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 259 259 259 259 259 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1846.62149426097 -1845.62048211853 1.001012142442 -1846.70357875834 -1.083096639809 -1844.64347359265 2.060105165687 -1847.20170573151 -2.558232138855 -1847.25502639976 -0.053320668254 -1847.32575780222 -0.070731402463 -1847.33553957304 -0.009781770811 -1847.33724240626 -0.001702833222 -1847.33737638201 -0.000133975750 -1847.33752179620 -0.000145414188 -1847.33753237475 -0.000010578553 -1847.33753582210 -0.000003447351 -1847.33775979897 -0.000223976872 -1847.33776018185 -0.000000382875 -1847.33776013346 0.000000048382 -1847.33776091130 -0.000000777840 -1847.33776098024 -0.000000068932 -1847.33776098652 -0.000000006288 -1847.33776098729 -0.000000000764 -1847.33776098753 -0.000000000238 -1847.33776098756 -0.000000000036 -1847.33776098762 -0.000000000056 -1847.33776099 23 1.840289981013e+03 -8.684402293877e+03 2.826229320305e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738148. IVT= 261040 IEndB= 261040 NGot= 939524096 MDV= 143118401 LenX= 143118401 LenY= 143038436 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= 39903 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807488364. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 7.68D+02 1.31D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 2.11D+02 2.89D+00. 111 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 1.67D+00 1.53D-01. 111 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.53D-03 3.28D-03. 103 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 3.12D-07 5.14D-05. 22 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 4.35D-11 9.03D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 9.84D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 572 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.276 8.544 277.406 -1.389 -40.042 190.329 459.751 45.557 632.826 -0.171 -162.081 458.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4057.700S 2018-03-21T22:10:49.000+01:00 -100.71710 -88.30119 -18.76905 -18.76840 -18.76537 -14.07139 -14.02710 -10.03542 -9.99103 -9.98916 -9.98009 -9.97677 -9.96713 -9.96633 -9.96344 -9.94889 -9.94779 -9.94584 -9.94569 -9.94300 -9.93896 -9.93718 -9.93300 -9.92590 -9.19608 -7.89300 -7.02192 -7.00819 -7.00761 -5.91288 -5.91101 -5.91004 -0.97949 -0.97291 -0.89678 -0.89326 -0.88267 -0.82555 -0.81393 -0.78751 -0.76578 -0.73539 -0.71616 -0.71241 -0.69581 -0.69440 -0.65780 -0.61324 -0.60428 -0.59584 -0.58807 -0.56239 -0.54551 -0.52094 -0.50375 -0.50037 -0.48638 -0.46827 -0.45629 -0.43865 -0.43643 -0.43235 -0.43103 -0.42686 -0.41756 -0.41071 -0.40757 -0.40345 -0.40024 -0.39387 -0.39183 -0.38273 -0.37338 -0.36945 -0.35441 -0.35173 -0.34825 -0.34652 -0.34250 -0.31437 -0.30292 -0.29474 -0.28209 -0.26333 -0.25826 -0.25238 -0.24765 -0.24671 -0.24521 -0.23468 -0.23002 -0.22864 -0.22640 -0.11986 -0.08978 -0.08156 -0.08023 -0.07191 -0.05436 -0.04251 -0.02747 -0.01162 -0.00971 -0.00232 0.01522 0.02343 0.07085 0.07487 0.08404 0.09408 0.09949 0.10723 0.11016 0.11318 0.12288 0.12920 0.13975 0.14274 0.14706 0.15036 0.15411 0.15745 0.15900 0.18126 0.18388 0.18716 0.19615 0.20742 0.21391 0.22563 0.22671 0.23094 0.24106 0.24672 0.25215 0.25331 0.25977 0.26430 0.27511 0.27645 0.28185 0.28647 0.29134 0.30170 0.30919 0.31187 0.31815 0.32139 0.32311 0.32714 0.32915 0.33460 0.33922 0.34595 0.35149 0.35684 0.36209 0.37018 0.37468 0.37822 0.38247 0.38701 0.39199 0.39404 0.39596 0.40465 0.40919 0.42072 0.42440 0.42830 0.43771 0.45055 0.46824 0.47674 0.48114 0.48970 0.49248 0.50017 0.52531 0.52721 0.53941 0.54675 0.56420 0.56910 0.58189 0.58687 0.59119 0.59537 0.60432 0.61455 0.62812 0.62919 0.63641 0.64617 0.65928 0.66853 0.68290 0.68645 0.70013 0.71062 0.72893 0.74460 0.74775 0.75137 0.76465 0.77733 0.78299 0.80613 0.80844 0.80997 0.81942 0.83855 0.84325 0.86587 0.88099 0.90744 0.91133 0.91973 0.92920 0.93688 0.94686 0.96123 0.97456 0.98447 1.00285 1.01280 1.02567 1.03003 1.04246 1.05671 1.08448 1.10625 1.11912 1.12884 1.15596 1.17314 1.18322 1.21135 1.21761 1.27653 1.30446 1.34405 1.35220 1.39138 1.41636 1.44953 1.45531 1.48614 1.53733 1.65300 5.06714 5.10915 5.17940 5.86156 5.89582 5.89714 7.46794 8.79565 22.22836 22.26836 22.38460 22.43973 22.50806 22.53044 22.54144 22.54950 22.58207 22.58888 22.60302 22.64049 22.67911 22.68559 22.71528 22.74791 22.75708 31.46475 31.51834 41.42879 41.44544 41.51604 191.72945 217.69727 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 Cl S O O O N N C 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 -0.033404 0.857934 -0.530282 -0.527089 -0.245455 -0.016434 -0.446356 -0.072465 0.362770 -0.084443 -0.032029 -0.202153 -0.226759 -0.203181 -0.343383 0.509126 -0.340001 -0.431868 -0.276133 -0.362368 -0.239645 -0.102851 0.223628 -0.795940 0.294191 0.264988 0.280093 0.281273 0.320681 0.232913 0.292941 0.255132 0.264066 0.316275 0.241779 0.274355 0.240091 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 24 Cl S O O O N N C C C C C C C C C C C C C C C C C -0.033404 0.857934 -0.530282 -0.527089 -0.245455 -0.016434 -0.130080 -0.072465 0.362770 -0.084443 -0.032029 0.092038 0.038229 0.076912 -0.062110 0.509126 -0.019320 -0.198954 0.016808 -0.107235 0.024421 -0.102851 0.223628 -0.039715 0.00000 -2.28890447e+00 3.15450695e-01 2.16730937e+00 3.01275966e+02 8.54399513e+00 2.77405835e+02 -1.38931182e+00 -4.00417218e+01 1.90329231e+02 -59.9405 -7.6602 -3.1063 -0.0017 -0.0011 -0.0008 2.6087 15.2586 21.1527 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -59.9328 15.0436 21.0836 35.6461 59.4921 75.7713 84.2172 100.8115 117.9258 128.5630 156.7097 177.8333 198.1763 207.0740 220.7786 233.4067 251.8308 265.2384 308.6089 324.2762 343.5456 360.2104 385.4943 402.8892 412.0823 428.5190 452.2448 464.2642 501.7538 524.6730 534.5520 552.6024 583.5717 585.8695 600.0640 618.8794 634.6580 647.6442 648.9380 674.6689 728.3598 770.9289 777.7477 785.6743 817.5843 833.8936 837.7243 850.3819 864.7230 868.7398 897.9302 913.1576 924.7857 930.9865 959.3482 971.2191 975.2576 982.7987 990.0903 994.5826 1033.8807 1051.1308 1053.3284 1062.3672 1121.6528 1132.6764 1181.3184 1185.3830 1201.8685 1217.7611 1252.8929 1265.2045 1294.0846 1330.8127 1341.8407 1365.3451 1368.7998 1379.6727 1405.6310 1407.0093 1420.9065 1446.9068 1468.6886 1472.4213 1475.8928 1505.0138 1534.7666 1582.5890 1595.6495 1600.7784 1611.0421 1641.4743 2990.0488 3074.9735 3124.4055 3138.6120 3140.0074 3151.9584 3160.0899 3160.8670 3163.3429 3175.8560 3185.8490 3197.4832 3521.5295 1.0621 8.2292 6.0372 5.3126 5.0257 4.6171 6.8458 7.1929 12.0647 5.2545 5.3732 6.5407 10.6692 6.7511 12.1571 6.6509 7.4109 6.0682 8.2459 6.0921 5.7265 7.5877 6.5136 5.6495 3.0049 4.1253 5.4703 7.2599 3.4441 3.4853 4.9504 4.8573 2.9107 6.4807 8.1242 6.9819 3.9231 6.2617 1.2328 6.1803 3.3904 7.5762 2.9635 10.3206 4.5001 1.4135 1.6263 6.6397 1.3344 1.3760 1.5269 7.9759 7.5349 7.4671 1.3843 1.4183 1.3399 2.1867 2.8134 1.3366 1.6711 2.1789 2.3362 2.2198 1.3177 2.1302 1.4592 1.2561 2.2026 3.4103 1.4160 1.8998 1.4170 3.6016 2.7294 2.5820 3.9508 1.2490 5.0587 3.8104 2.5943 1.1325 1.0463 3.3451 2.2548 2.0514 9.0317 7.1386 6.4622 5.6448 7.6763 5.1662 1.0386 1.0983 1.0900 1.0896 1.0979 1.0901 1.0905 1.0953 1.0950 1.0966 1.0937 1.0952 1.0765 0.0022 0.0011 0.0016 0.0040 0.0105 0.0156 0.0286 0.0431 0.0989 0.0512 0.0777 0.1219 0.2469 0.1706 0.3491 0.2135 0.2769 0.2515 0.4627 0.3774 0.3982 0.5801 0.5703 0.5403 0.3006 0.4463 0.6592 0.9220 0.5109 0.5653 0.8334 0.8739 0.5840 1.3106 1.7236 1.5756 0.9310 1.5474 0.3059 1.6575 1.0597 2.6530 1.0562 3.7535 1.7723 0.5791 0.6724 2.8290 0.5879 0.6118 0.7253 3.9185 3.7967 3.8132 0.7506 0.7882 0.7509 1.2444 1.6249 0.7790 1.0524 1.4184 1.5272 1.4761 0.9767 1.6102 1.1997 1.0399 1.8746 2.9796 1.3096 1.7918 1.3981 3.7582 2.8955 2.8359 4.3613 1.4008 5.8889 4.4444 3.0861 1.3969 1.3298 4.2729 2.8938 2.7376 12.5344 10.5341 9.6941 8.5223 11.7386 8.2014 5.4708 6.1188 6.2695 6.3239 6.3780 6.3808 6.4162 6.4476 6.4557 6.5163 6.5400 6.5975 7.8656 0.0712 0.9272 1.8576 3.1482 1.1994 5.7792 1.0224 1.5044 2.7931 4.5676 0.9197 5.0021 3.6930 4.6227 4.5452 0.6120 1.4936 1.0238 4.0340 7.1871 25.4667 5.5768 2.6838 2.9303 0.2059 18.1119 12.1878 95.1783 1.7620 51.4754 31.5912 55.8940 2.8227 36.4189 17.8215 5.0808 6.0607 3.4262 64.8641 4.2421 1.6185 24.8775 0.2958 64.1823 5.7810 33.5628 49.4576 57.9603 20.4778 45.7260 30.3517 62.9028 4.6677 9.2063 2.9088 0.9443 3.6753 20.3466 9.0453 3.2526 8.2722 25.6681 29.0020 26.9263 8.7212 7.4106 34.6421 15.2809 36.2981 71.2525 4.0125 60.6240 52.0289 25.1574 9.3443 1.8781 239.7872 77.4189 13.0449 58.4807 19.6669 43.6772 20.8660 77.5797 48.2047 420.1136 41.4372 25.7604 103.5162 24.6705 46.8257 111.1397 6.0879 12.3512 14.9779 19.1997 5.6338 4.7118 1.0345 12.0546 5.3975 1.7723 0.9513 9.6968 15.8451 17 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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