Gaussian 09 GINC-KIMIK2072 CBGUSER 000182311 EM64L-G09RevD.01 17-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 339.11039999999986 0 1 AuxInfo=1/0/N:21,17,13,20,15,16,10,19,18,14,12,11,2,1,8,9,7,6,4,5,3/E:(5,6)(8,9)(13,14)(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:31ClClSO1O1O1O1NNCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;;;s3;;s8;s6s8s9;s7s9s10;s3;s9;s14;s14;s13;s1s16;s2s15;s18s19;s17;s10;s10;s13;s13;s15;s16;s17;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6515.inp" -scrdir="/scratch/" chk=000182311.chk nprocshared=4 mem=3GB #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 000182311 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 35 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 6 7 8 8 9 9 9 10 10 10 13 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 18 19 4 5 8 13 11 12 10 11 11 12 14 12 22 23 17 24 25 15 16 19 26 18 27 21 28 20 20 29 30 31 1.7226 1.7223 1.4321 1.4386 1.7706 1.7417 1.2104 1.1985 1.4862 1.4093 1.4491 1.4485 1.4401 1.5287 1.1176 1.1163 1.4964 1.1263 1.1147 1.4077 1.4076 1.3948 1.0968 1.3944 1.0972 1.331 1.0955 1.3968 1.3965 1.0904 1.0832 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 3 3 10 11 11 12 8 8 8 12 12 22 6 6 8 7 7 9 3 3 3 17 17 24 9 9 15 14 14 19 14 14 18 13 13 21 1 1 16 2 2 15 18 18 19 17 17 30 3 3 3 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 5 8 13 8 13 13 10 11 11 12 14 14 12 22 23 22 23 23 8 9 9 9 10 10 17 24 25 24 25 25 15 16 16 19 26 26 18 27 27 21 28 28 16 20 20 15 20 20 19 29 29 30 31 31 120.3867 106.0848 111.8976 101.9286 111.8995 102.2284 120.8533 127.8782 110.723 110.2424 124.0011 125.7562 104.6306 111.0476 112.0481 111.5883 110.7352 106.8806 124.3101 127.6388 108.0119 125.476 128.1749 106.3489 109.3419 112.6292 112.3179 108.9841 110.9599 102.435 119.5565 120.0096 120.4338 118.5235 121.5451 119.929 118.5513 121.5118 119.9359 123.4709 114.4564 122.0686 118.6869 118.6174 122.6958 118.6642 118.6299 122.7058 117.0896 121.4529 121.4574 122.8301 124.4163 112.7527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 13 13 4 4 4 5 5 5 8 8 8 3 3 3 11 11 11 3 3 10 10 12 12 14 14 11 11 14 14 11 11 12 12 8 8 22 22 23 23 3 3 24 24 25 25 9 9 16 16 9 9 15 15 14 14 26 26 14 14 27 27 13 13 28 28 1 1 16 16 2 2 15 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 12 12 12 12 12 12 17 17 17 17 17 17 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 20 10 11 10 11 10 11 17 24 25 17 24 25 17 24 25 12 22 23 12 22 23 6 9 6 9 6 8 6 8 7 10 7 10 15 16 15 16 7 9 7 9 7 9 21 28 21 28 21 28 19 26 19 26 18 27 18 27 2 20 2 20 1 20 1 20 30 31 30 31 19 29 19 29 18 29 18 29 93.0772 -77.6321 -33.7193 155.5713 -149.5584 39.7322 -55.0651 66.2567 -178.7002 83.4511 -155.2271 -40.184 -168.1845 -46.8627 68.1804 -174.3244 65.1512 -54.2905 -2.1549 -122.6794 117.879 -8.9032 173.2264 179.6185 1.748 -178.3596 -0.5809 1.8433 179.622 179.1043 -0.7572 -1.103 179.0356 -167.9359 12.1214 12.2987 -167.6441 -178.1396 1.7169 -57.9756 121.8808 60.9523 -119.1912 -105.3822 75.3427 131.1139 -48.1612 19.0505 -160.2246 -179.9203 -0.4797 0.0222 179.4628 -179.9821 -0.34 0.0757 179.7177 -179.9819 -0.1042 0.5681 -179.5542 179.9557 -0.0997 0.3079 -179.7475 -179.7227 0.6539 -0.5013 179.8753 179.9672 0.026 0.0225 -179.9187 179.9599 -0.0989 0.0822 -179.9766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 186 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 31 31 31 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= 12561 NPrTT= 62596 LenC2= 10131 LenP2D= 31246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.95D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00569 0.00636 0.00705 0.00949 0.01089 0.01120 0.01353 0.01738 0.01857 0.02011 0.02059 0.02090 0.02120 0.02134 0.02146 0.02147 0.02150 0.02564 0.02997 0.03238 0.03789 0.04266 0.05293 0.05443 0.07040 0.07405 0.07780 0.08389 0.09450 0.10058 0.11558 0.12282 0.12936 0.15008 0.15930 0.15979 0.16002 0.16008 0.16083 0.16219 0.18960 0.20292 0.22017 0.22469 0.22555 0.23437 0.23529 0.23990 0.24812 0.24992 0.24999 0.25010 0.25138 0.25662 0.28881 0.29387 0.30605 0.31117 0.31860 0.31953 0.32144 0.32236 0.33322 0.33767 0.33980 0.34192 0.34682 0.35118 0.35187 0.35693 0.36318 0.37454 0.39596 0.41121 0.41776 0.41991 0.44752 0.46070 0.46265 0.47510 0.57232 0.59261 0.64255 0.96402 1.02117 1.06073 RFO step: Lambda=-6.97772020D-08. 1 2 0.00085535 0.00000049 0.00000038 0.00000033 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 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 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 3.43687 3.43679 3.05508 3.06199 3.64589 3.85762 2.37287 2.36081 2.77195 2.62740 2.74870 2.68878 2.71908 2.90821 2.08338 2.09001 2.79318 2.08281 2.07942 2.68223 2.68119 2.65461 2.06017 2.65434 2.06012 2.57551 2.07195 2.66054 2.66078 2.06362 2.06935 2.07268 2.08814 1.91991 1.93939 1.76987 1.96475 1.73974 2.10319 2.11468 1.97342 1.92752 2.16199 2.19339 1.79164 1.96167 1.97265 1.93236 1.91507 1.88928 2.21537 2.20839 1.85889 2.22194 2.19336 1.86788 1.89650 1.71846 1.74339 2.03434 2.02968 1.98327 2.08471 2.09145 2.10700 2.06328 2.11377 2.10587 2.06307 2.11171 2.10817 2.14422 2.03822 2.10070 2.06799 2.06666 2.14852 2.06868 2.06658 2.14792 2.03652 2.12373 2.12293 2.11515 2.12627 2.04175 1.66852 -0.99465 -0.55880 3.06122 -2.57591 1.04411 -0.91137 1.21491 -3.04485 1.48469 -2.67221 -0.64879 -2.93539 -0.80911 1.21432 -2.80001 1.40644 -0.73849 -0.10091 -2.17764 1.96062 -0.38696 2.78831 -3.08280 0.09247 3.13257 -0.04253 -0.03334 3.07475 3.11765 -0.01914 0.00091 -3.13588 -2.65701 0.49249 0.45654 -2.67714 -3.06785 0.06904 -0.97071 2.16618 1.11360 -2.03269 -1.79709 1.35499 2.56579 -0.56532 0.15169 -2.97942 -3.13534 -0.01811 -0.00173 3.11550 -3.14033 -0.02187 0.00927 3.12773 3.13988 -0.00548 0.02254 -3.12282 3.13649 -0.01033 0.01798 -3.12884 -3.11036 0.02366 0.02038 -3.12879 3.13988 0.00024 0.00351 -3.13613 -3.14071 -0.00106 0.00465 -3.13889 -0.00002 -0.00002 -0.00001 0.00007 -0.00004 -0.00005 -0.00003 0.00009 -0.00001 0.00005 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00021 0.00002 0.00010 -0.00010 -0.00072 -0.00011 0.00006 -0.00009 0.00019 0.00004 -0.00003 0.00002 0.00002 0.00002 -0.00002 0.00010 -0.00003 0.00000 -0.00001 -0.00004 0.00004 0.00001 0.00006 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00005 0.00001 0.00001 -0.00013 0.00025 -0.00034 0.00008 0.00001 0.00028 0.00001 -0.00020 -0.00001 0.00001 0.00004 -0.00004 0.00004 0.00002 0.00004 -0.00010 0.00001 -0.00001 0.00000 0.00005 -0.00004 0.00006 -0.00008 0.00002 0.00014 0.00023 0.00027 -0.00027 -0.00010 -0.00006 -0.00004 0.00007 -0.00003 0.00009 -0.00003 -0.00005 0.00007 -0.00001 -0.00006 -0.00001 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0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00010 0.00001 0.00006 0.00001 -0.00011 -0.00019 -0.00006 0.00003 -0.00003 0.00000 0.00000 -0.00006 0.00008 -0.00007 0.00006 -0.00001 -0.00009 0.00007 0.00001 -0.00002 0.00003 -0.00002 -0.00010 0.00011 0.00013 0.00000 -0.00003 -0.00006 -0.00001 -0.00004 0.00005 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00028 0.00063 -0.00031 0.00060 -0.00038 0.00053 -0.00022 -0.00021 -0.00021 -0.00024 -0.00022 -0.00023 -0.00020 -0.00019 -0.00019 0.00051 0.00062 0.00062 -0.00036 -0.00025 -0.00025 -0.00065 -0.00056 0.00021 0.00029 0.00000 -0.00009 -0.00014 -0.00023 0.00007 -0.00014 0.00021 0.00000 0.00010 0.00030 -0.00006 0.00014 0.00009 0.00029 -0.00001 0.00019 -0.00003 0.00017 0.00000 0.00007 -0.00007 0.00000 0.00008 0.00014 0.00007 0.00002 -0.00013 -0.00018 -0.00006 -0.00013 0.00014 0.00007 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-0.00041 -0.00054 -0.00048 0.00121 0.00141 0.00138 -0.00014 0.00005 0.00002 -0.00098 -0.00106 0.00030 0.00022 -0.00029 -0.00022 -0.00010 -0.00003 0.00021 0.00013 0.00001 -0.00007 -0.00010 -0.00006 0.00013 0.00016 -0.00007 0.00001 -0.00017 -0.00010 -0.00027 -0.00019 0.00000 0.00001 -0.00030 -0.00028 0.00044 0.00045 0.00004 0.00007 0.00000 0.00004 0.00000 0.00002 0.00003 0.00006 -0.00003 -0.00004 -0.00006 -0.00008 -0.00006 -0.00003 -0.00009 -0.00006 0.00017 0.00005 0.00016 0.00003 0.00002 0.00006 -0.00001 0.00002 0.00003 0.00000 0.00005 0.00001 3.43664 3.43657 3.05510 3.06212 3.64573 3.85657 2.37276 2.36089 2.77192 2.62763 2.74865 2.68874 2.71910 2.90821 2.08339 2.09001 2.79329 2.08282 2.07942 2.68221 2.68113 2.65463 2.06019 2.65439 2.06015 2.57550 2.07194 2.66053 2.66078 2.06366 2.06935 2.07268 2.08803 1.92017 1.93895 1.76997 1.96482 1.74002 2.10310 2.11429 1.97334 1.92756 2.16200 2.19335 1.79167 1.96163 1.97277 1.93219 1.91514 1.88925 2.21528 2.20850 1.85886 2.22199 2.19331 1.86788 1.89654 1.71880 1.74379 2.03407 2.02954 1.98314 2.08466 2.09148 2.10702 2.06334 2.11376 2.10583 2.06312 2.11172 2.10812 2.14420 2.03818 2.10075 2.06806 2.06674 2.14837 2.06876 2.06666 2.14776 2.03671 2.12363 2.12284 2.11507 2.12625 2.04184 1.66808 -0.99371 -0.55931 3.06208 -2.57661 1.04478 -0.91151 1.21466 -3.04505 1.48401 -2.67301 -0.64953 -2.93581 -0.80964 1.21384 -2.79880 1.40785 -0.73711 -0.10105 -2.17759 1.96063 -0.38794 2.78725 -3.08250 0.09269 3.13228 -0.04275 -0.03344 3.07472 3.11786 -0.01901 0.00092 -3.13595 -2.65710 0.49244 0.45667 -2.67698 -3.06792 0.06905 -0.97089 2.16609 1.11333 -2.03288 -1.79710 1.35500 2.56549 -0.56560 0.15213 -2.97896 -3.13530 -0.01804 -0.00172 3.11553 -3.14034 -0.02185 0.00930 3.12779 3.13985 -0.00553 0.02248 -3.12290 3.13643 -0.01036 0.01789 -3.12890 -3.11019 0.02371 0.02054 -3.12875 3.13990 0.00029 0.00350 -3.13611 -3.14067 -0.00106 0.00470 -3.13888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000014 0.003750 0.000855 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.009039e-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 1 2 3 3 3 3 6 7 8 8 9 9 9 10 10 10 13 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 18 19 4 5 8 13 11 12 10 11 11 12 14 12 22 23 17 24 25 15 16 19 26 18 27 21 28 20 20 29 30 31 1.8187 1.8187 1.6167 1.6203 1.9293 2.0414 1.2557 1.2493 1.4669 1.3904 1.4546 1.4228 1.4389 1.539 1.1025 1.106 1.4781 1.1022 1.1004 1.4194 1.4188 1.4048 1.0902 1.4046 1.0902 1.3629 1.0964 1.4079 1.408 1.092 1.0951 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 4 4 5 5 8 3 3 10 11 11 12 8 8 8 12 12 22 6 6 8 7 7 9 3 3 3 17 17 24 9 9 15 14 14 19 14 14 18 13 13 21 1 1 16 2 2 15 18 18 19 17 17 30 3 3 3 3 3 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 5 8 13 8 13 13 10 11 11 12 14 14 12 22 23 22 23 23 8 9 9 9 10 10 17 24 25 24 25 25 15 16 16 19 26 26 18 27 27 21 28 28 16 20 20 15 20 20 19 29 29 30 31 31 119.6417 110.0025 111.119 101.4063 112.5719 99.6795 120.5038 121.1623 113.0684 110.4387 123.873 125.6721 102.6533 112.3954 113.0243 110.7159 109.7257 108.2476 126.9313 126.5313 106.5064 127.3079 125.67 107.0215 108.6617 98.4606 99.8891 116.5589 116.292 113.6328 119.4451 119.8313 120.722 118.2175 121.1102 120.6575 118.2054 120.9918 120.7893 122.8548 116.7814 120.3611 118.4871 118.411 123.1012 118.5267 118.4062 123.0668 116.684 121.6809 121.635 121.1889 121.8263 116.9834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 13 13 4 4 4 5 5 5 8 8 8 3 3 3 11 11 11 3 3 10 10 12 12 14 14 11 11 14 14 11 11 12 12 8 8 22 22 23 23 3 3 24 24 25 25 9 9 16 16 9 9 15 15 14 14 26 26 14 14 27 27 13 13 28 28 1 1 16 16 2 2 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 12 12 12 12 12 12 17 17 17 17 17 17 15 15 15 15 16 16 16 16 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 20 20 20 10 11 10 11 10 11 17 24 25 17 24 25 17 24 25 12 22 23 12 22 23 6 9 6 9 6 8 6 8 7 10 7 10 15 16 15 16 7 9 7 9 7 9 21 28 21 28 21 28 19 26 19 26 18 27 18 27 2 20 2 20 1 20 1 20 30 31 30 31 19 29 19 29 18 29 18 95.5993 -56.989 -32.017 175.3948 -147.5889 59.8229 -52.2178 69.6094 -174.457 85.0662 -153.1066 -37.173 -168.1856 -46.3584 69.5751 -160.429 80.583 -42.3122 -5.7817 -124.7697 112.335 -22.1713 159.7583 -176.6315 5.2981 179.4829 -2.4366 -1.9102 176.1703 178.6285 -1.0968 0.0523 -179.6729 -152.2352 28.2179 26.1579 -153.3891 -175.775 3.956 -55.6177 124.1132 63.8044 -116.4647 -102.9659 77.635 147.0087 -32.3905 8.6912 -170.708 -179.6418 -1.0379 -0.099 178.5049 -179.9279 -1.2529 0.531 179.206 179.9018 -0.3142 1.2913 -178.9247 179.7079 -0.5916 1.0301 -179.2693 -178.2108 1.3554 1.1676 -179.2662 179.9019 0.0137 0.2011 -179.6871 -179.9492 -0.0609 0.2666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 339.11039999999986 AuxInfo=1/0/N:21,17,13,20,15,16,10,19,18,14,12,11,2,1,8,9,7,6,4,5,3/E:(5,6)(8,9)(13,14)(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:31ClClSO1O1O1O1NNCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;;;s3;;s8;s6s8s9;s7s9s10;s3;s9;s14;s14;s13;s1s16;s2s15;s18s19;s17;s10;s10;s13;s13;s15;s16;s17;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.368508 0.000000 8.043430 9.177281 0.000000 8.178516 9.633447 1.432105 0.000000 9.202916 9.718315 1.438582 2.490919 0.000000 4.875665 6.949535 3.208757 3.638386 4.395932 0.000000 6.944666 4.885663 5.207868 5.735563 5.364122 4.660179 0.000000 6.834206 7.421094 1.770637 2.567329 2.501529 2.318239 3.557971 0.000000 5.150940 5.144920 4.043216 4.556302 4.752255 2.388959 2.355755 2.312771 0.000000 7.471462 6.979847 2.836058 3.506080 2.937943 3.544371 2.457253 1.486235 2.383685 0.000000 5.430284 6.481215 2.861032 3.416500 3.830619 1.210399 3.528863 1.409300 1.449080 2.382716 0.000000 6.497982 5.458479 4.087068 4.652832 4.402446 3.550075 1.198458 2.386152 1.448534 1.528738 2.377097 0.000000 7.696199 9.555014 1.741735 2.635354 2.640502 2.960004 6.217016 2.734087 4.587066 4.085415 3.201816 5.043774 0.000000 3.990547 3.990264 5.363848 5.787834 6.158132 3.002989 2.991846 3.695747 1.440079 3.787609 2.550992 2.570980 5.672762 0.000000 4.509698 2.686369 6.499572 6.970178 7.112114 4.382663 2.834675 4.752864 2.460755 4.463237 3.806768 2.992356 6.920317 1.407678 0.000000 2.686517 4.509091 5.775718 6.065187 6.793137 2.836680 4.372702 4.333894 2.466367 4.811860 2.965522 3.822333 5.770630 1.407637 2.443446 0.000000 8.768787 11.004589 2.645635 3.048194 3.322644 4.228751 7.615820 4.073803 6.014837 5.368957 4.599170 6.443726 1.496417 7.080008 8.364834 7.060706 0.000000 1.722559 3.969703 7.165332 7.424194 8.178447 4.152279 5.299128 5.719251 3.730698 6.109197 4.355652 4.972300 7.079685 2.408710 2.787141 1.394366 8.335168 0.000000 3.969792 1.722294 7.746810 8.162325 8.439275 5.303748 4.155821 6.035472 3.727312 5.845697 4.952880 4.382869 8.022545 2.408811 1.394848 2.786798 9.439506 2.382812 0.000000 2.687542 2.687292 8.073916 8.399103 8.946231 5.252340 5.253295 6.480056 4.262370 6.583393 5.215514 5.239863 8.130742 2.822299 2.449685 2.449343 9.464948 1.396757 1.396532 0.000000 9.893436 11.997373 3.575306 4.130147 3.789750 5.379536 8.511020 5.054171 7.057822 6.219851 5.690707 7.377586 2.491539 8.153085 9.383737 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74382 1.22404 0.97444 1.00974 1.08915 0.92555 1.80349 1.78550 1.79992 0.22678 0.22818 0.22763 0.93824 0.71011 0.88662 0.94311 0.57565 0.90464 0.74382 1.22404 0.97445 1.00974 1.08934 0.92567 1.79045 1.79624 1.80220 0.22774 0.22737 0.22745 0.77357 0.84597 0.91559 0.67041 0.79898 0.95189 0.74093 1.22754 0.97493 1.00694 1.16812 0.33960 1.79636 1.80108 1.80157 0.20977 0.20726 0.20769 0.69645 0.76472 0.77089 0.47478 0.21248 0.35312 1.13254 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0.90370 0.80695 0.03457 0.12642 0.20316 1.17440 0.81416 0.75718 0.42985 0.86954 0.89098 0.84694 -0.04418 0.11378 0.17229 1.17436 0.81391 0.75144 0.63546 0.96608 0.80730 0.82781 -0.02386 -0.03921 0.21428 1.17436 0.81392 0.75157 0.63453 0.86523 0.89113 0.84453 -0.05687 -0.00758 0.21663 1.17431 0.81403 0.74911 0.51887 0.94183 0.88824 0.81231 0.14774 0.02460 0.19012 1.17445 0.81423 0.76424 0.56747 0.92885 0.88937 0.80193 0.16266 0.20679 0.21099 0.49689 0.21324 0.49885 0.21628 0.47957 0.17691 0.49395 0.21981 0.50001 0.17956 0.49936 0.18015 0.51156 0.22022 0.50876 0.20893 0.51661 0.24331 0.51742 0.24735 -2.2694 0.1284 -2.8953 3.6809 -141.9279 -149.9408 -144.3665 -1.4700 13.6140 2.2168 3.4839 -4.5291 1.0452 -1.4700 13.6140 2.2168 -123.3442 52.0231 28.6588 -35.0243 74.9762 -82.0763 -34.8368 5.3934 3.3828 8.8852 -10241.5837 -2105.7186 -896.4912 -289.6485 470.5274 -144.7474 474.9990 90.8758 449.9648 -2224.7735 -1940.6696 -517.4746 147.4397 13.4297 14.8492 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 0 339.11039999999986 AuxInfo=1/0/N:21,17,13,20,15,16,10,19,18,14,12,11,2,1,8,9,7,6,4,5,3/E:(5,6)(8,9)(13,14)(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:31ClClSO1O1O1O1NNCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;;;s3;;s8;s6s8s9;s7s9s10;s3;s9;s14;s14;s13;s1s16;s2s15;s18s19;s17;s10;s10;s13;s13;s15;s16;s17;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.549081 0.000000 8.101898 9.325705 0.000000 7.874943 9.786907 1.616679 0.000000 9.518957 10.052342 1.620337 2.798265 0.000000 5.013622 6.980321 3.247088 3.573488 4.673862 0.000000 7.004230 5.059151 5.338421 5.947998 5.578955 4.741449 0.000000 6.938762 7.440996 1.929324 2.910290 2.753956 2.368077 3.560518 0.000000 5.248140 5.244148 4.103907 4.604007 4.988573 2.422154 2.395808 2.279915 0.000000 7.545716 7.082631 2.957526 3.833095 3.111597 3.595754 2.484208 1.466851 2.382191 0.000000 5.567571 6.541062 2.903711 3.464885 4.064705 1.255667 3.574657 1.390360 1.454552 2.383901 0.000000 6.534048 5.577655 4.179515 4.827395 4.614487 3.573489 1.249284 2.347131 1.422839 1.538957 2.363390 0.000000 8.080991 9.765284 2.041364 3.026384 3.054821 3.201105 6.541429 3.035433 4.865087 4.363911 3.465554 5.324584 0.000000 4.095753 4.096812 5.405367 5.744984 6.401495 3.009923 3.024184 3.662375 1.438878 3.785374 2.553250 2.546091 5.926316 0.000000 4.626605 2.778684 6.559456 7.021870 7.360357 4.346712 2.932833 4.695773 2.468389 4.479111 3.783480 3.016340 7.101070 1.419375 0.000000 2.778044 4.627139 5.793022 5.855592 7.039028 2.903520 4.360842 4.341869 2.472759 4.803412 3.014641 3.773845 6.091808 1.418827 2.466847 0.000000 8.998880 11.155775 2.877997 3.352303 3.698046 4.363580 7.897723 4.341682 6.213111 5.630464 4.778424 6.676022 1.478088 7.242473 8.480262 7.255352 0.000000 1.818712 4.075265 7.187829 7.206460 8.438210 4.193886 5.296521 5.726778 3.743235 6.111287 4.398283 4.938457 7.373614 2.422775 2.807894 1.404614 8.505093 0.000000 4.075378 1.818673 7.802371 8.155835 8.701250 5.270522 4.232753 5.992933 3.740766 5.866910 4.943342 4.402701 8.207039 2.423520 1.404757 2.808470 9.545453 2.396902 0.000000 2.779657 2.779655 8.119270 8.281767 9.220287 5.255590 5.292188 6.470261 4.283861 6.603859 5.238706 5.239776 8.369470 2.844994 2.472703 2.472868 9.599430 1.407898 1.408024 0.000000 10.311091 12.244571 3.779642 4.395110 4.097554 5.621311 8.829378 5.323100 7.327735 6.475625 5.933369 7.649294 2.495596 8.418708 9.591177 8.524525 1.362899 9.778052 10.698142 10.824245 0.000000 8.389023 7.426523 3.385692 4.545167 3.089685 4.335220 2.823695 2.144615 3.160558 1.102476 3.174201 2.187277 4.599505 4.497502 4.985179 5.623942 5.878813 6.883817 6.388356 7.255150 6.535149 0.000000 8.042577 7.699925 3.095805 3.634150 3.060263 4.249492 2.855603 2.154971 3.101674 1.105985 3.104219 2.177279 4.860955 4.442053 5.146116 5.372339 5.952625 6.676279 6.499260 7.202770 6.774644 1.789485 0.000000 7.023873 9.009666 2.458460 3.174762 3.784175 2.281327 6.238296 2.886879 4.275642 4.333590 2.852535 5.001711 1.102176 5.157666 6.385526 5.163940 2.203712 6.393996 7.391744 7.438945 3.394375 4.734640 4.927365 0.000000 8.593562 9.711166 2.479833 3.823078 2.994099 3.692495 6.437944 3.143232 4.993954 4.284706 3.738448 5.291553 1.100382 6.098613 7.123883 6.458641 2.199194 7.725599 8.277910 8.584789 2.714300 4.258039 4.908353 1.843367 0.000000 5.716584 2.905298 6.643025 7.260104 7.213688 4.878910 2.304372 4.720048 2.708991 4.208178 4.091407 2.732742 7.309438 2.191387 1.090194 3.459137 8.736662 3.897889 2.173398 3.454202 9.758141 4.526188 4.877686 6.726017 7.199624 0.000000 2.906583 5.717197 5.225477 5.112886 6.616887 2.276859 4.880443 4.069994 2.714230 4.800302 2.725845 4.074438 5.445469 2.189622 3.458493 1.090170 6.479790 2.174642 3.898528 3.455174 7.793349 5.696010 5.299062 4.479809 5.965736 4.368046 0.000000 8.699159 11.369948 3.283310 3.227992 4.339953 4.410641 8.275233 4.750678 6.446072 6.091446 4.997088 7.035851 2.201671 7.373561 8.693840 7.196967 1.096427 8.399950 9.680541 9.593298 2.137814 6.504943 6.325433 2.525110 3.144299 9.060666 6.308963 0.000000 2.924611 2.923763 9.182111 9.302998 10.306092 6.248685 6.288520 7.555434 5.375879 7.690873 6.306789 6.309061 9.367761 3.937013 3.462195 3.462548 10.568199 2.188512 2.188147 1.092019 11.799714 8.329242 8.277586 8.406470 9.592256 4.355075 4.356629 10.525621 0.000000 11.034791 13.250299 4.666642 5.024773 4.958715 6.504740 9.843263 6.314480 8.309024 7.469111 6.892476 8.655683 3.493932 9.375095 10.587495 9.393778 2.145318 10.625055 11.667671 11.726515 1.095051 7.561912 7.691544 4.300716 3.803488 10.791377 8.598768 2.484263 12.682992 0.000000 10.775741 12.236100 3.980463 4.916981 3.954056 5.951356 8.727874 5.364977 7.419498 6.380915 6.107346 7.606333 2.760730 8.564034 9.631926 8.826538 2.153393 10.092808 10.788115 11.037556 1.096816 6.255084 6.743353 3.757183 2.525291 9.690054 8.201579 3.123153 12.030758 1.868708 0.000000 0.4106194 0.1082440 0.0914950 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= 231 231 231 231 232 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 12561 NPrTT= 62596 LenC2= 10022 LenP2D= 30689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.38D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 230 231 231 231 231 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2189.49342356885 -2189.02531200833 0.468111560527 -2189.99651843439 -0.971206426060 -2190.16759143208 -0.171072997697 -2190.21899890897 -0.051407476886 -2190.26332855904 -0.044329650075 -2190.26701630461 -0.003687745570 -2190.26723602349 -0.000219718871 -2190.26730536969 -0.000069346206 -2190.26730681490 -0.000001445204 -2190.26733833135 -0.000031516459 -2190.26733969708 -0.000001365723 -2190.26733900750 0.000000689573 -2190.26734127177 -0.000002264262 -2190.26734135035 -0.000000078589 -2190.26734135441 -0.000000004059 -2190.26734135472 -0.000000000304 -2190.26734135470 0.000000000016 -2190.26734135472 -0.000000000015 -2190.26734135 19 2.184936974856e+03 -9.301727810253e+03 2.859855953291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215208 IEndB= 215208 NGot= 402653184 MDV= 402519387 LenX= 402519387 LenY= 402454430 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.92851132e-01 5.05188749e-02 -1.13909278e+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 17 17 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.005027880 0.042107054 -0.015805684 0.035913118 -0.026984590 0.005604386 0.098188970 0.019797941 -0.097144929 -0.034809198 0.134397478 0.149081385 -0.088296068 -0.173730337 0.004856523 -0.000479173 0.058462666 -0.034673166 0.045269326 -0.053192650 0.030228425 0.061509791 -0.020861938 0.003133816 -0.009817153 -0.003460034 0.003647924 -0.018035739 -0.005937592 0.000317844 -0.003792587 -0.051819285 0.031028508 -0.043906810 0.059335512 -0.033424181 0.004825369 0.038895113 -0.083012488 -0.011402684 -0.003926634 0.002112094 -0.002262370 -0.012453861 0.003953067 -0.010484877 0.007841350 -0.000332968 0.010197721 0.012022612 0.012793089 -0.002235208 -0.025395905 0.009340041 -0.020764813 0.016697058 -0.003603781 0.004875269 0.001899243 -0.001228633 -0.021106447 -0.004852802 -0.011199055 0.004843768 0.005925753 0.002874374 0.003613325 0.000590732 -0.005287142 -0.005400315 -0.010787587 0.015578553 -0.002829655 -0.004888396 0.014110167 0.000171500 0.005198176 -0.001742238 0.003825495 -0.003923339 0.000676845 -0.003646576 0.000620391 0.000404938 0.001450769 0.000505410 -0.000370122 -0.006027253 0.008171540 0.001830644 0.005584624 -0.010253077 -0.003748235 0.173730337 0.038924005 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2190.36731207897 -2190.36733199334 -0.000019914371 -2190.36733178941 0.000000203928 -2190.36733207037 -0.000000280958 -2190.36733216533 -0.000000094964 -2190.36733219926 -0.000000033930 -2190.36733220372 -0.000000004463 -2190.36733220416 -0.000000000432 -2190.36733220416 -0.000000000007 -2190.36733220419 -0.000000000025 -2190.36733220 10 2.182776279475e+03 -9.176238135195e+03 2.799058869160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215208 IEndB= 215208 NGot= 402653184 MDV= 402519387 LenX= 402519387 LenY= 402454430 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. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.717721 -100.717533 -88.322038 -18.800354 -18.799169 -18.793859 -18.789061 -14.101120 -14.080524 -10.078077 -10.057618 -9.995111 -9.991220 -9.991004 -9.987490 -9.987120 -9.958262 -9.949817 -9.944564 -9.940474 -9.939772 -9.196696 -9.196509 -7.912959 -7.022670 -7.022480 -7.008650 -7.008468 -7.008222 -7.008036 -5.932878 -5.931965 -5.929260 -1.027415 -1.004723 -0.998405 -0.935182 -0.913044 -0.878889 -0.837767 -0.804393 -0.779115 -0.768088 -0.721397 -0.705126 -0.693599 -0.690069 -0.645506 -0.619560 -0.598424 -0.557637 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22401 0.97475 1.01011 1.09075 0.92957 1.80314 1.78241 1.80183 0.22713 0.22886 0.22781 0.92983 0.66488 0.90703 0.95868 0.57328 0.96087 0.74384 1.22401 0.97475 1.01011 1.09082 0.92966 1.79003 1.79479 1.80256 0.22822 0.22782 0.22775 0.76228 0.82314 0.91640 0.71262 0.80465 0.97478 0.74114 1.22721 0.97938 1.00449 1.16732 0.56962 1.79386 1.79575 1.79868 0.21095 0.20834 0.20941 0.64272 0.69371 0.71493 0.48679 0.24942 0.47381 1.13290 0.85885 0.98506 1.01838 1.17842 0.96550 1.10626 0.47193 0.35117 0.42307 1.13288 0.85887 0.98321 1.01693 1.10206 0.93730 1.21686 0.43756 0.33957 0.48897 1.13251 0.85918 0.97273 0.86374 1.28981 1.04583 1.04885 0.42978 0.27328 0.33984 1.13255 0.85912 0.98022 0.85660 1.20060 1.11084 1.05928 0.32469 0.31952 0.34235 1.15948 0.83074 0.82590 0.82943 0.90993 0.98307 1.09918 0.25390 0.20823 0.35092 1.15923 0.83096 0.82405 0.75597 0.96402 1.03237 1.08126 0.16270 0.20790 0.33151 1.17427 0.81418 0.73606 0.67493 0.85910 0.88167 0.92338 0.08420 0.12932 0.18597 1.17449 0.81434 0.79606 0.10836 0.83162 0.84937 0.81266 0.09356 0.05861 0.11248 1.17456 0.81410 0.79450 0.23714 0.90820 0.80520 0.76355 0.05519 0.11180 0.13275 1.17450 0.81393 0.74470 0.79829 0.96588 0.95176 0.67489 0.16703 0.20250 0.13030 1.17437 0.81413 0.76483 0.29781 0.81459 0.92977 0.83186 -0.10275 -0.22867 0.20137 1.17431 0.81403 0.74976 0.54992 0.88488 0.96015 0.79275 -0.01290 0.20898 0.20079 1.17431 0.81402 0.75026 0.55505 0.93678 0.91210 0.78877 0.05693 0.11561 0.20684 1.17444 0.81422 0.76113 0.44351 0.88700 0.92226 0.78552 -0.07432 0.06179 0.21051 1.17449 0.81395 0.74851 0.66419 0.94794 0.76484 0.82498 -0.04948 -0.05165 0.23890 1.17449 0.81395 0.74847 0.66457 0.83606 0.87081 0.83043 -0.05011 -0.04705 0.23446 1.17435 0.81405 0.75172 0.53451 0.94170 0.88912 0.79716 0.14790 -0.00375 0.20834 1.17453 0.81424 0.76875 0.59741 0.92587 0.93264 0.71863 0.13041 0.19744 0.22922 0.50405 0.20806 0.50151 0.20748 0.49565 0.16221 0.50453 0.22132 0.50393 0.18428 0.50300 0.18310 0.51001 0.22934 0.50630 0.20700 0.51044 0.24919 0.51027 0.25690 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 Cl Cl S O O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.038794 -0.038232 1.032453 -0.491537 -0.514212 -0.255552 -0.185742 -0.450766 -0.349963 -0.463072 0.348447 0.203023 -0.623785 0.502687 -0.322678 -0.310679 0.013936 -0.076666 -0.076067 -0.255094 -0.489145 0.287891 0.291009 0.342140 0.274153 0.311793 0.313897 0.260650 0.286699 0.240379 0.232832 0.00000 -1.41405276e+00 -1.16853126e-01 -1.50322203e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5942 -0.2970 -3.8208 5.2540 -134.7214 -150.7687 -146.6374 0.2001 17.8331 3.1399 9.3211 -6.7262 -2.5949 0.2001 17.8331 3.1399 -205.3232 33.3513 20.7006 -48.5087 73.0946 -113.7250 -39.9262 6.8994 -9.1987 10.3163 -10221.3527 -2302.6359 -927.1003 -263.2245 645.9013 -125.4523 391.8830 66.1876 368.6868 -2303.6279 -2010.7718 -566.8672 110.6656 38.0624 16.9581 0 -2190.3673322 6.423E-9 3.13E-5 6.9299987,-5.0007631,-1.9292356,0.148797,13.2584669,2.3344406 C01 [X(C12H10Cl2N2O4S1)] -1.4140528 -0.1168531 -1.503222 @ -0.000007031 -0.000020594 0.000009151 -0.000018466 0.000019789 0.000004133 0.000101007 0.000059686 -0.000072785 -0.000018977 -0.000005893 -0.000017686 -0.000042379 -0.000058485 0.000027449 -0.000018529 -0.000032037 0.000017999 0.000052006 -0.000052903 0.000046479 -0.000089884 -0.000059377 -0.000003701 -0.000035182 0.000000918 0.000003893 -0.000003832 0.000031797 0.000023519 0.000084095 0.000067707 -0.000017252 -0.000047346 0.000043330 -0.000066907 0.000000724 -0.000014223 0.000080737 0.000013597 0.000018060 -0.000002578 -0.000008781 0.000020113 0.000003491 -0.000003276 -0.000033391 0.000004803 0.000014176 0.000007673 0.000003107 0.000027028 0.000046394 -0.000007106 0.000044033 -0.000018705 -0.000001368 -0.000044849 -0.000008764 0.000012819 -0.000024215 -0.000026103 -0.000009347 0.000009850 -0.000007220 -0.000008625 -0.000005307 -0.000010759 -0.000000441 -0.000003943 0.000014306 -0.000013992 0.000000201 0.000004296 -0.000019930 0.000002851 -0.000002519 0.000000661 -0.000006172 0.000008886 0.000003303 0.000002934 -0.000005736 -0.000001241 0.000006247 0.000008460 0.000003450 0.000009277 0.000004271 -0.000001886 0.000010142 0.000001021 -0.000000150 339.11039999999986 AuxInfo=1/0/N:21,17,13,20,15,16,10,19,18,14,12,11,2,1,8,9,7,6,4,5,3/E:(5,6)(8,9)(13,14)(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:31ClClSO1O1O1O1NNCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;;;s3;;s8;s6s8s9;s7s9s10;s3;s9;s14;s14;s13;s1s16;s2s15;s18s19;s17;s10;s10;s13;s13;s15;s16;s17;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000182311 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H10Cl2N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.11039999999986 0 1 AuxInfo=1/0/N:21,17,13,20,15,16,10,19,18,14,12,11,2,1,8,9,7,6,4,5,3/E:(5,6)(8,9)(13,14)(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:31ClClSO1O1O1O1NNCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;;;s3;;s8;s6s8s9;s7s9s10;s3;s9;s14;s14;s13;s1s16;s2s15;s18s19;s17;s10;s10;s13;s13;s15;s16;s17;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7358.inp" -scrdir="/scratch/" chk=000182311-Freq.chk nprocshared=4 mem=3GB #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 000182311 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 35 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000223 0.000046 0.049497 0.013467 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.580459e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2004.0356296887 254 580 254 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 31 31 31 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 0 339.11039999999986 AuxInfo=1/0/N:21,17,13,20,15,16,10,19,18,14,12,11,2,1,8,9,7,6,4,5,3/E:(5,6)(8,9)(13,14)(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:31ClClSO1O1O1O1NNCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;;;s3;;s8;s6s8s9;s7s9s10;s3;s9;s14;s14;s13;s1s16;s2s15;s18s19;s17;s10;s10;s13;s13;s15;s16;s17;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.549080 0.000000 8.101899 9.325705 0.000000 7.874944 9.786907 1.616680 0.000000 9.518958 10.052342 1.620337 2.798266 0.000000 5.013622 6.980321 3.247088 3.573488 4.673862 0.000000 7.004230 5.059150 5.338421 5.947998 5.578955 4.741449 0.000000 6.938762 7.440995 1.929325 2.910291 2.753956 2.368077 3.560518 0.000000 5.248140 5.244148 4.103907 4.604008 4.988574 2.422155 2.395807 2.279915 0.000000 7.545716 7.082631 2.957526 3.833095 3.111597 3.595754 2.484209 1.466850 2.382191 0.000000 5.567571 6.541062 2.903711 3.464885 4.064705 1.255668 3.574657 1.390360 1.454552 2.383901 0.000000 6.534048 5.577655 4.179516 4.827396 4.614488 3.573489 1.249284 2.347131 1.422839 1.538958 2.363390 0.000000 8.080992 9.765283 2.041363 3.026384 3.054820 3.201105 6.541429 3.035433 4.865087 4.363910 3.465554 5.324584 0.000000 4.095753 4.096811 5.405367 5.744984 6.401496 3.009924 3.024184 3.662375 1.438878 3.785375 2.553250 2.546091 5.926317 0.000000 4.626605 2.778684 6.559456 7.021870 7.360357 4.346712 2.932832 4.695772 2.468389 4.479111 3.783480 3.016339 7.101069 1.419374 0.000000 2.778044 4.627139 5.793022 5.855592 7.039028 2.903520 4.360842 4.341869 2.472760 4.803412 3.014641 3.773844 6.091808 1.418827 2.466847 0.000000 8.998881 11.155775 2.877997 3.352303 3.698046 4.363580 7.897723 4.341682 6.213111 5.630464 4.778424 6.676022 1.478089 7.242474 8.480262 7.255352 0.000000 1.818713 4.075264 7.187830 7.206460 8.438210 4.193887 5.296520 5.726778 3.743236 6.111287 4.398283 4.938457 7.373614 2.422775 2.807894 1.404614 8.505093 0.000000 4.075377 1.818673 7.802372 8.155835 8.701250 5.270522 4.232753 5.992933 3.740766 5.866910 4.943342 4.402701 8.207039 2.423520 1.404757 2.808470 9.545453 2.396901 0.000000 2.779656 2.779655 8.119271 8.281767 9.220287 5.255590 5.292187 6.470261 4.283861 6.603859 5.238706 5.239776 8.369470 2.844993 2.472703 2.472868 9.599430 1.407897 1.408024 0.000000 10.311092 12.244571 3.779641 4.395110 4.097554 5.621311 8.829378 5.323100 7.327735 6.475624 5.933369 7.649294 2.495597 8.418709 9.591177 8.524525 1.362899 9.778053 10.698142 10.824245 0.000000 8.389024 7.426523 3.385692 4.545167 3.089685 4.335220 2.823696 2.144615 3.160558 1.102477 3.174201 2.187278 4.599505 4.497503 4.985179 5.623942 5.878813 6.883817 6.388356 7.255151 6.535149 0.000000 8.042577 7.699925 3.095805 3.634150 3.060264 4.249492 2.855603 2.154971 3.101674 1.105985 3.104219 2.177280 4.860955 4.442053 5.146116 5.372339 5.952625 6.676279 6.499260 7.202771 6.774644 1.789485 0.000000 7.023873 9.009666 2.458460 3.174763 3.784176 2.281326 6.238297 2.886880 4.275642 4.333590 2.852535 5.001711 1.102177 5.157666 6.385526 5.163940 2.203713 6.393996 7.391743 7.438945 3.394376 4.734641 4.927366 0.000000 8.593563 9.711166 2.479832 3.823079 2.994099 3.692495 6.437944 3.143232 4.993954 4.284706 3.738448 5.291553 1.100382 6.098614 7.123883 6.458641 2.199194 7.725600 8.277910 8.584789 2.714300 4.258039 4.908353 1.843368 0.000000 5.716585 2.905297 6.643026 7.260104 7.213689 4.878910 2.304371 4.720048 2.708991 4.208179 4.091408 2.732742 7.309438 2.191387 1.090194 3.459138 8.736663 3.897888 2.173398 3.454202 9.758142 4.526189 4.877687 6.726017 7.199625 0.000000 2.906583 5.717196 5.225477 5.112886 6.616887 2.276859 4.880442 4.069994 2.714230 4.800302 2.725845 4.074438 5.445469 2.189622 3.458493 1.090170 6.479790 2.174643 3.898528 3.455173 7.793349 5.696010 5.299062 4.479808 5.965736 4.368046 0.000000 8.699160 11.369947 3.283310 3.227992 4.339953 4.410641 8.275233 4.750679 6.446072 6.091446 4.997088 7.035852 2.201671 7.373562 8.693841 7.196968 1.096427 8.399951 9.680541 9.593299 2.137813 6.504944 6.325434 2.525111 3.144298 9.060667 6.308963 0.000000 2.924611 2.923763 9.182111 9.302998 10.306092 6.248685 6.288519 7.555433 5.375878 7.690873 6.306789 6.309060 9.367761 3.937012 3.462195 3.462548 10.568199 2.188511 2.188147 1.092019 11.799714 8.329242 8.277586 8.406469 9.592257 4.355075 4.356629 10.525621 0.000000 11.034791 13.250298 4.666641 5.024773 4.958715 6.504740 9.843263 6.314480 8.309024 7.469110 6.892476 8.655683 3.493932 9.375095 10.587494 9.393778 2.145318 10.625055 11.667670 11.726515 1.095050 7.561912 7.691544 4.300716 3.803487 10.791377 8.598768 2.484262 12.682991 0.000000 10.775742 12.236100 3.980463 4.916981 3.954056 5.951356 8.727874 5.364977 7.419498 6.380915 6.107347 7.606334 2.760730 8.564034 9.631927 8.826538 2.153393 10.092809 10.788115 11.037557 1.096816 6.255084 6.743354 3.757184 2.525291 9.690055 8.201579 3.123152 12.030758 1.868707 0.000000 C12H10Cl2N2O4S 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 0 339.11039999999986 AuxInfo=1/0/N:21,17,13,20,15,16,10,19,18,14,12,11,2,1,8,9,7,6,4,5,3/E:(5,6)(8,9)(13,14)(19,20)/CRV:1.3,2.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1/rA:31ClClSO1O1O1O1NNCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;;;s3;;s8;s6s8s9;s7s9s10;s3;s9;s14;s14;s13;s1s16;s2s15;s18s19;s17;s10;s10;s13;s13;s15;s16;s17;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4106194 0.1082440 0.0914950 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= 12561 NPrTT= 62596 LenC2= 10022 LenP2D= 30689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.38D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 232 232 232 232 232 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2189.52742898249 -2188.53799461042 0.989434372068 -2189.85096934935 -1.312974738930 -2190.09121842300 -0.240249073649 -2190.27396626348 -0.182747840480 -2190.33922062444 -0.065254360957 -2190.35005651068 -0.010835886241 -2190.36594846689 -0.015891956215 -2190.36692438220 -0.000975915310 -2190.36704744429 -0.000123062086 -2190.36705798957 -0.000010545276 -2190.36728810833 -0.000230118761 -2190.36728866611 -0.000000557779 -2190.36728777339 0.000000892714 -2190.36729022871 -0.000002455321 -2190.36729065909 -0.000000430371 -2190.36729069676 -0.000000037676 -2190.36729070062 -0.000000003857 -2190.36729070079 -0.000000000171 -2190.36729070086 -0.000000000070 -2190.36729070087 -0.000000000006 -2190.36729070 21 2.182776624179e+03 -9.176238936720e+03 2.799059392151e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215620 IEndB= 215620 NGot= 402653184 MDV= 402518975 LenX= 402518975 LenY= 402454018 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.53D-14 1.04D-09 XBig12= 7.12D+02 1.13D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.53D-14 1.04D-09 XBig12= 3.78D+02 3.65D+00. 93 vectors produced by pass 2 Test12= 1.53D-14 1.04D-09 XBig12= 1.75D+00 2.03D-01. 93 vectors produced by pass 3 Test12= 1.53D-14 1.04D-09 XBig12= 2.24D-03 4.44D-03. 86 vectors produced by pass 4 Test12= 1.53D-14 1.04D-09 XBig12= 5.82D-07 5.73D-05. 23 vectors produced by pass 5 Test12= 1.53D-14 1.04D-09 XBig12= 6.25D-11 8.56D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.04D-09 XBig12= 1.58D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 484 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.385 20.289 227.118 9.202 -3.517 121.459 541.613 33.848 533.117 13.542 -25.595 257.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3130.300S 2017-10-17T09:40:34.000+02:00 -100.71772 -100.71752 -88.32203 -18.80035 -18.79915 -18.79385 -18.78906 -14.10113 -14.08052 -10.07808 -10.05762 -9.99510 -9.99121 -9.99100 -9.98749 -9.98712 -9.95826 -9.94981 -9.94456 -9.94047 -9.93976 -9.19669 -9.19650 -7.91295 -7.02267 -7.02247 -7.00864 -7.00846 -7.00822 -7.00803 -5.93287 -5.93196 -5.92925 -1.02741 -1.00472 -0.99840 -0.93518 -0.91304 -0.87889 -0.83776 -0.80439 -0.77911 -0.76808 -0.72140 -0.70513 -0.69360 -0.69007 -0.64550 -0.61956 -0.59842 -0.55763 -0.55208 -0.54257 -0.50308 -0.49591 -0.48511 -0.47850 -0.47206 -0.46201 -0.44964 -0.44284 -0.43581 -0.42367 -0.41680 -0.41538 -0.41165 -0.40895 -0.39740 -0.39218 -0.38435 -0.37575 -0.37007 -0.36141 -0.35542 -0.32632 -0.31752 -0.30448 -0.30275 -0.28643 -0.27999 -0.27973 -0.27516 -0.27427 -0.26889 -0.26216 -0.25993 -0.25100 -0.23841 -0.23688 -0.14835 -0.10412 -0.09493 -0.07459 -0.06791 -0.06642 -0.04832 -0.02587 -0.02281 -0.00410 0.00262 0.05040 0.06600 0.07137 0.07980 0.08375 0.09174 0.09638 0.10829 0.11841 0.13168 0.13560 0.14059 0.15655 0.16010 0.16758 0.16994 0.17381 0.18435 0.19788 0.20712 0.21546 0.22798 0.23360 0.24405 0.25140 0.26119 0.26412 0.26632 0.26830 0.27154 0.28233 0.28548 0.29199 0.29898 0.31523 0.32065 0.32777 0.33627 0.33767 0.34323 0.34747 0.35297 0.36037 0.36661 0.37741 0.38323 0.39216 0.39637 0.40717 0.41665 0.42493 0.44010 0.45399 0.46903 0.47170 0.48559 0.49135 0.49895 0.50412 0.51371 0.52793 0.54055 0.55271 0.57304 0.57483 0.59037 0.60676 0.61046 0.61986 0.62640 0.63997 0.65378 0.66968 0.68069 0.68363 0.69023 0.69549 0.71281 0.72456 0.73072 0.74044 0.75557 0.75766 0.77330 0.78198 0.79944 0.81169 0.82477 0.83041 0.84477 0.87656 0.88195 0.89405 0.90157 0.92306 0.93149 0.94616 0.96162 0.96391 0.98520 0.98846 1.01274 1.04794 1.06405 1.07662 1.10609 1.13074 1.14952 1.18522 1.19735 1.23973 1.26135 1.29709 1.30498 1.35566 1.37417 1.39647 1.43787 1.53622 1.64606 1.65857 5.05336 5.07904 5.11432 5.85650 5.86693 5.88593 5.89453 5.89959 5.90549 7.24008 8.76249 8.84803 22.23475 22.33522 22.34491 22.38494 22.49275 22.52367 22.53564 22.55309 22.62716 22.63744 22.66589 22.74843 31.43659 31.48692 41.38979 41.40787 41.50284 41.51178 191.45939 217.65723 217.75970 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 Cl Cl S O O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.038800 -0.038241 1.032374 -0.491532 -0.514181 -0.255510 -0.185759 -0.450682 -0.350071 -0.463030 0.348353 0.203058 -0.623772 0.502850 -0.322858 -0.310710 0.014030 -0.076630 -0.075994 -0.255128 -0.489224 0.287890 0.290989 0.342150 0.274136 0.311833 0.313908 0.260617 0.286697 0.240390 0.232848 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 Cl Cl S O O O O N N C C C C C C C C C C C C -0.038800 -0.038241 1.032374 -0.491532 -0.514181 -0.255510 -0.185759 -0.450682 -0.350071 0.115849 0.348353 0.203058 -0.007486 0.502850 -0.011025 0.003197 0.274647 -0.076630 -0.075994 0.031569 -0.015986 0.00000 1.38900456e+00 5.01750047e-01 1.44633301e+00 3.31384959e+02 2.02887072e+01 2.27118100e+02 9.20210966e+00 -3.51749537e+00 1.21458577e+02 -4.7161 -3.8793 -2.2991 -0.0028 -0.0016 -0.0012 12.1809 26.5593 28.9633 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1001 26.5395 28.9512 45.6857 58.6087 72.4452 82.7332 111.3251 129.2160 138.1717 140.8086 163.1278 167.3105 180.1153 196.8133 202.7431 210.6709 248.7303 266.3890 293.2795 302.4032 317.8093 383.9193 398.1649 412.5804 415.6218 440.3835 448.1499 469.4306 510.4407 536.8131 586.5518 591.6424 647.8254 668.2804 673.5676 705.2853 731.6960 757.1565 767.8725 836.5343 860.8838 872.8275 876.3764 881.0900 947.2841 966.8258 971.0260 982.0721 984.0428 984.7040 1005.4861 1025.3670 1066.2387 1093.2565 1105.7346 1117.3528 1156.3865 1160.0328 1195.3016 1205.6700 1213.3638 1269.0495 1299.7980 1300.5539 1337.5395 1373.7599 1415.5511 1421.2159 1443.9020 1446.6191 1453.1102 1564.9196 1597.6600 1629.4571 1638.0184 1688.3114 3015.2951 3038.5097 3082.4589 3101.5226 3138.3852 3153.8185 3189.7370 3207.9116 3209.1774 3215.4810 9.7557 8.8723 5.1908 6.9004 5.1531 6.0315 5.6142 4.7419 11.0023 8.1943 6.8686 5.6478 5.9976 7.6670 4.6814 5.6284 4.6459 9.0910 9.0326 10.8464 7.2431 3.4601 12.5527 4.5275 6.2815 2.8296 4.9723 8.0532 8.7409 5.2007 3.8146 4.8060 7.3825 4.6231 2.3703 1.9545 9.6742 7.9682 10.7542 10.7504 12.8593 1.4871 1.5658 1.4256 1.4763 2.1151 3.7509 5.8767 5.0779 1.4652 1.7437 1.2639 5.4746 4.8873 1.4345 1.5883 1.8845 6.0991 1.1299 1.6510 2.3504 1.4838 1.2126 1.9979 1.2720 3.5087 10.1565 1.1375 2.9786 2.8075 1.2165 1.1525 7.3971 7.1271 4.1294 10.3406 12.6141 1.0613 1.0585 1.1016 1.0612 1.1009 1.1059 1.0941 1.0928 1.0939 1.1152 0.0008 0.0037 0.0026 0.0085 0.0104 0.0187 0.0226 0.0346 0.1082 0.0922 0.0802 0.0885 0.0989 0.1465 0.1068 0.1363 0.1215 0.3314 0.3777 0.5497 0.3903 0.2059 1.0901 0.4229 0.6300 0.2880 0.5682 0.9529 1.1349 0.7984 0.6477 0.9742 1.5226 1.1431 0.6237 0.5224 2.8353 2.5135 3.6325 3.7347 5.3019 0.6494 0.7028 0.6451 0.6752 1.1182 2.0658 3.2647 2.8855 0.8360 0.9962 0.7529 3.3913 3.2736 1.0102 1.1441 1.3862 4.8053 0.8958 1.3898 2.0130 1.2870 1.1506 1.9887 1.2676 3.6984 11.2932 1.3430 3.5448 3.4486 1.4999 1.4338 10.6732 10.7184 6.4599 16.3469 21.1841 5.6852 5.7579 6.1672 6.0147 6.3887 6.4808 6.5588 6.6257 6.6374 6.7936 0.6958 1.5428 0.2501 0.7948 0.3861 0.7264 3.2362 1.9767 5.5877 1.6112 6.2792 8.4745 4.2627 4.9000 0.1348 23.4456 2.9235 3.2255 12.3878 11.6387 10.9900 10.4789 27.2984 51.6636 24.8901 57.3244 1.7818 7.4750 66.8332 0.1350 0.7555 5.0457 12.9520 10.6007 62.6247 21.1184 9.4276 14.3561 72.7571 82.6573 93.4230 40.0275 12.8698 5.1707 15.5640 32.2330 28.0889 27.1709 2.2260 44.0984 36.9133 4.9153 32.6092 283.1197 16.2756 12.5305 2.2108 86.9800 8.6075 5.2433 187.1384 52.7691 1.3350 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