Gaussian 09 GINC-KIMIK2031 CBGUSER 000170612 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.10669999999988 0 1 AuxInfo=1/0/N:10,9,11,15,13,8,16,12,14,7,6,4,5,1,2,3/CRV:7.3,8.3,9.3,13.1,14.1,16.1/rA:30O1OO1OO1NNCCCCC3CC3CC3HHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s1s6;s7s12;s2s3s8;s13;s4s5s15;s8;s9;s9;s10;s10;s11;s11;s13;s15;s15;s7;s7;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28369.inp" -scrdir="/scratch/" chk=000170612.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170612 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 15 15 15 12 14 29 14 16 30 16 8 11 12 13 27 28 9 14 17 10 18 19 11 20 21 22 23 13 15 24 16 25 26 1.2321 1.3555 0.9811 1.222 1.356 0.981 1.2243 1.457 1.4607 1.3862 1.4543 1.018 1.0193 1.5243 1.4991 1.0952 1.5267 1.0969 1.0943 1.5212 1.0965 1.0935 1.0929 1.0938 1.5079 1.5212 1.0922 1.5086 1.0975 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 16 8 8 11 13 13 27 6 6 6 9 9 14 8 8 8 10 10 18 9 9 9 11 11 20 6 6 6 10 10 22 1 1 6 7 7 7 12 12 15 2 2 3 13 13 13 16 16 25 4 4 5 2 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 29 30 11 12 12 27 28 28 9 14 17 14 17 17 10 18 19 18 19 19 11 20 21 20 21 21 10 22 23 22 23 23 6 13 13 12 15 24 15 24 24 3 8 8 16 25 26 25 26 26 5 15 15 111.9232 111.9177 111.1408 122.4947 125.9455 110.5992 109.7023 106.1555 104.7208 107.1428 109.6061 111.7971 113.2928 109.9651 103.4403 109.7537 113.7434 109.2457 112.2248 108.3146 103.2889 109.8872 112.8954 110.1522 112.6027 107.9702 104.8673 111.2798 108.8214 111.3909 110.7313 109.6469 124.1354 120.3447 115.5178 105.9131 112.0549 109.4502 109.6732 111.9328 107.8656 124.2701 110.6776 125.0522 111.0019 110.7306 110.8848 108.4486 107.9063 107.747 123.3849 112.6699 123.9312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 30 30 11 11 11 12 12 12 8 8 8 12 12 12 8 8 11 11 27 27 27 28 28 28 6 6 6 14 14 14 17 17 17 6 6 9 9 17 17 8 8 8 18 18 18 19 19 19 9 9 9 20 20 20 21 21 21 1 1 1 6 6 6 7 7 7 12 12 12 24 24 24 13 13 25 25 26 26 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 16 16 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 3 8 5 15 9 14 17 9 14 17 10 22 23 10 22 23 1 13 1 13 12 15 24 12 15 24 10 18 19 10 18 19 10 18 19 2 3 2 3 2 3 11 20 21 11 20 21 11 20 21 6 22 23 6 22 23 6 22 23 7 15 24 7 15 24 16 25 26 16 25 26 16 25 26 4 5 4 5 4 5 0.0208 179.9007 -0.5328 -179.2203 -11.2485 107.6209 -133.0919 161.7272 -79.4034 39.8838 -11.196 -131.7512 107.321 176.1237 55.5686 -65.3593 8.1024 -172.4224 -179.9968 -0.5217 -66.1946 174.2532 54.642 177.0406 57.4885 -62.1227 28.9268 -87.5548 150.9304 -86.75 156.7684 35.2535 148.3224 31.8408 -89.674 150.3377 -29.7835 -95.4728 84.4059 31.2819 -148.8394 -35.5011 82.0075 -157.4007 81.3388 -161.1526 -40.5608 -158.5154 -41.0068 79.585 28.8704 149.352 -88.3478 -88.4521 32.0295 154.3297 150.9665 -88.552 33.7483 -92.5801 28.5239 148.2058 87.9233 -150.9727 -31.2908 175.9064 55.3932 -64.161 58.5831 -61.9301 178.5157 -63.5583 175.9285 56.3743 -152.5381 28.7828 -30.683 150.6378 85.7707 -92.9084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7163 LenP2D= 23990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.46D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00252 0.00410 0.00471 0.00620 0.00658 0.00775 0.00972 0.02225 0.02274 0.02352 0.02595 0.02880 0.03119 0.03651 0.04136 0.04319 0.04551 0.04839 0.05060 0.05262 0.05435 0.05554 0.05849 0.05965 0.06150 0.06223 0.06624 0.06813 0.06925 0.07002 0.07044 0.08412 0.09244 0.09499 0.10686 0.13213 0.13512 0.13701 0.15687 0.16074 0.16822 0.16950 0.18294 0.19647 0.21546 0.23883 0.24409 0.24666 0.25053 0.25367 0.26582 0.27245 0.27885 0.28657 0.29053 0.30208 0.31122 0.32240 0.32930 0.33802 0.34047 0.34082 0.34202 0.34261 0.34338 0.34404 0.34420 0.34518 0.35122 0.35815 0.36497 0.40702 0.44022 0.44776 0.45925 0.48324 0.50369 0.51239 0.52114 0.53306 0.85007 0.92902 0.94254 RFO step: Lambda=-1.42105449D-07. 1 2 0.00118440 0.00000079 0.00000066 0.00000043 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 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 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 2.41704 2.64550 1.88102 2.35775 2.63737 1.88223 2.37030 2.79490 2.82306 2.60019 2.79844 1.94680 1.94144 2.94275 2.90028 2.08241 2.92881 2.08836 2.08253 2.92336 2.08615 2.08356 2.08173 2.09520 2.93329 2.92321 2.08349 2.85869 2.08717 2.09234 1.90770 1.90747 1.96619 2.07470 2.23772 1.93017 1.96879 1.92693 1.80325 1.93511 1.93959 1.94266 1.97249 1.87185 1.80149 1.89834 1.96026 1.93298 1.98233 1.88679 1.81060 1.92314 1.96748 1.91238 1.95647 1.89273 1.79982 1.92775 1.92199 1.96190 1.93898 1.91113 2.11207 2.07863 2.09174 1.92996 1.88603 1.89238 1.90569 1.94684 1.90174 2.14178 1.91826 2.22171 1.98495 1.92591 1.87796 1.91230 1.88793 1.87066 2.12347 1.94645 2.21265 0.04401 3.13178 -0.02331 -3.12954 -0.21051 1.87226 -2.33077 3.02540 -1.17501 0.90513 -0.19701 -2.29685 1.87330 2.83943 0.73959 -1.37344 -0.02714 -3.12688 -3.05790 0.12555 0.84901 -1.23583 2.98852 -1.31856 2.87978 0.82095 0.53027 -1.52326 2.67217 -1.54729 2.68237 0.59461 2.62819 0.57466 -1.51309 2.73358 -0.46494 -1.55267 1.53199 0.61314 -2.58538 -0.65859 1.38718 -2.77892 1.37047 -2.86694 -0.74986 -2.78571 -0.73993 1.37715 0.52471 2.60099 -1.53372 -1.52856 0.54771 2.69618 2.65240 -1.55451 0.59396 -0.91080 1.16215 -3.01819 2.18974 -2.02050 0.08235 -2.87297 1.25323 -0.78226 1.31010 -0.84688 -2.88238 -0.82015 -2.97714 1.27056 -2.82470 0.35448 -0.66033 2.51884 1.37344 -1.73058 0.00010 -0.00006 0.00001 0.00006 0.00001 0.00001 0.00012 0.00000 -0.00001 -0.00002 0.00009 -0.00002 0.00001 -0.00001 0.00006 0.00001 0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 0.00005 -0.00005 0.00000 0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00004 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00006 -0.00003 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00005 -0.00004 0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00006 -0.00012 -0.00001 0.00006 0.00000 0.00001 0.00007 -0.00003 0.00000 -0.00005 0.00000 -0.00008 -0.00002 -0.00008 0.00015 0.00004 0.00006 0.00002 0.00001 0.00007 0.00001 0.00000 0.00005 0.00000 0.00020 -0.00004 -0.00007 0.00006 -0.00002 0.00003 -0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00038 0.00052 0.00029 0.00005 -0.00004 0.00000 -0.00006 0.00004 0.00001 0.00000 0.00009 -0.00006 0.00011 -0.00010 -0.00003 -0.00004 -0.00003 -0.00006 0.00005 0.00001 0.00006 -0.00004 0.00012 0.00002 0.00003 -0.00002 -0.00010 -0.00008 -0.00004 0.00011 -0.00017 0.00032 -0.00012 0.00006 -0.00008 0.00000 0.00010 0.00005 -0.00015 -0.00020 0.00003 0.00004 0.00002 0.00006 0.00006 -0.00001 0.00001 0.00001 0.00010 0.00021 0.00026 0.00002 0.00020 0.00013 0.00012 0.00027 0.00021 0.00019 -0.00022 -0.00030 -0.00026 -0.00031 -0.00038 -0.00034 0.00001 0.00009 0.00010 0.00017 -0.00058 -0.00075 -0.00086 -0.00165 -0.00183 -0.00194 -0.00010 -0.00026 -0.00025 -0.00004 -0.00021 -0.00019 -0.00004 -0.00021 -0.00019 -0.00101 -0.00089 -0.00101 -0.00089 -0.00099 -0.00087 -0.00002 0.00001 0.00002 0.00013 0.00016 0.00017 0.00011 0.00013 0.00015 0.00013 0.00026 0.00014 0.00016 0.00029 0.00017 0.00004 0.00018 0.00006 -0.00126 -0.00093 -0.00094 -0.00133 -0.00101 -0.00101 0.00037 0.00046 0.00035 0.00035 0.00044 0.00033 0.00040 0.00050 0.00038 -0.00136 -0.00161 -0.00145 -0.00170 -0.00133 -0.00158 0.00010 -0.00013 0.00002 0.00003 0.00001 0.00002 0.00006 0.00003 -0.00012 -0.00008 0.00023 0.00002 0.00003 0.00001 0.00012 0.00000 0.00003 -0.00004 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00028 0.00002 0.00002 -0.00003 -0.00002 0.00019 -0.00006 0.00004 0.00016 -0.00018 0.00004 -0.00024 -0.00028 0.00001 -0.00007 0.00005 0.00008 0.00000 -0.00007 0.00008 0.00004 0.00000 0.00004 -0.00009 -0.00006 -0.00007 -0.00012 0.00014 -0.00008 0.00004 0.00007 -0.00001 -0.00005 0.00013 -0.00001 -0.00004 -0.00002 0.00007 -0.00010 0.00004 -0.00014 -0.00004 0.00015 0.00004 0.00001 -0.00001 -0.00001 0.00020 -0.00020 -0.00031 0.00030 -0.00002 -0.00003 0.00002 0.00006 -0.00002 0.00004 -0.00003 0.00017 0.00006 0.00007 0.00011 0.00070 0.00077 0.00066 0.00060 0.00067 0.00057 -0.00066 -0.00062 -0.00065 -0.00053 -0.00049 -0.00052 0.00034 0.00019 0.00021 0.00006 0.00004 0.00011 0.00006 0.00055 0.00061 0.00057 -0.00044 -0.00055 -0.00049 -0.00040 -0.00051 -0.00046 -0.00037 -0.00048 -0.00043 -0.00075 -0.00086 -0.00073 -0.00084 -0.00072 -0.00083 0.00007 -0.00012 -0.00001 0.00018 0.00000 0.00010 0.00007 -0.00011 -0.00001 0.00033 0.00026 0.00020 0.00054 0.00047 0.00041 0.00048 0.00041 0.00035 -0.00043 -0.00054 -0.00053 -0.00028 -0.00039 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-0.00054 -0.00065 -0.00080 -0.00110 -0.00121 -0.00137 -0.00053 -0.00081 -0.00074 -0.00044 -0.00072 -0.00065 -0.00041 -0.00069 -0.00062 -0.00176 -0.00175 -0.00175 -0.00173 -0.00171 -0.00170 0.00005 -0.00011 0.00001 0.00031 0.00016 0.00027 0.00017 0.00002 0.00014 0.00046 0.00052 0.00034 0.00070 0.00076 0.00058 0.00052 0.00058 0.00040 -0.00169 -0.00147 -0.00147 -0.00161 -0.00140 -0.00139 0.00085 0.00098 0.00064 0.00100 0.00114 0.00080 0.00103 0.00116 0.00083 -0.00161 -0.00182 -0.00156 -0.00177 -0.00137 -0.00158 2.41720 2.64525 1.88103 2.35784 2.63738 1.88225 2.37044 2.79490 2.82294 2.60006 2.79868 1.94675 1.94144 2.94268 2.90055 2.08245 2.92890 2.08834 2.08257 2.92342 2.08615 2.08355 2.08180 2.09521 2.93351 2.92289 2.08345 2.85876 2.08712 2.09235 1.90787 1.90736 1.96623 2.07485 2.23753 1.93060 1.96908 1.92695 1.80331 1.93499 1.93964 1.94268 1.97253 1.87180 1.80157 1.89847 1.96019 1.93314 1.98214 1.88670 1.81050 1.92299 1.96756 1.91235 1.95652 1.89286 1.79978 1.92782 1.92213 1.96192 1.93893 1.91101 2.11206 2.07848 2.09190 1.92965 1.88631 1.89241 1.90579 1.94677 1.90173 2.14187 1.91851 2.22137 1.98444 1.92623 1.87799 1.91230 1.88800 1.87079 2.12344 1.94650 2.21263 0.04429 3.13205 -0.02298 -3.12941 -0.20961 1.87316 -2.32999 3.02628 -1.17414 0.90589 -0.19790 -2.29777 1.87239 2.83859 0.73872 -1.37430 -0.02679 -3.12660 -3.05759 0.12578 0.84847 -1.23648 2.98772 -1.31967 2.87857 0.81958 0.52974 -1.52407 2.67143 -1.54772 2.68165 0.59396 2.62778 0.57397 -1.51371 2.73182 -0.46669 -1.55442 1.53026 0.61142 -2.58708 -0.65855 1.38707 -2.77891 1.37078 -2.86678 -0.74958 -2.78554 -0.73992 1.37728 0.52517 2.60151 -1.53339 -1.52786 0.54847 2.69677 2.65292 -1.55393 0.59436 -0.91248 1.16068 -3.01966 2.18813 -2.02189 0.08096 -2.87212 1.25421 -0.78162 1.31111 -0.84575 -2.88158 -0.81912 -2.97597 1.27138 -2.82631 0.35266 -0.66189 2.51707 1.37206 -1.73216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000022 0.005212 0.001184 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.516104e-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 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 15 15 15 12 14 29 14 16 30 16 8 11 12 13 27 28 9 14 17 10 18 19 11 20 21 22 23 13 15 24 16 25 26 1.279 1.3999 0.9954 1.2477 1.3956 0.996 1.2543 1.479 1.4939 1.376 1.4809 1.0302 1.0274 1.5572 1.5348 1.102 1.5499 1.1051 1.102 1.547 1.1039 1.1026 1.1016 1.1087 1.5522 1.5469 1.1025 1.5128 1.1045 1.1072 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 14 16 8 8 11 13 13 27 6 6 6 9 9 14 8 8 8 10 10 18 9 9 9 11 11 20 6 6 6 10 10 22 1 1 6 7 7 7 12 12 15 2 2 3 13 13 13 16 16 25 4 4 5 2 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 29 30 11 12 12 27 28 28 9 14 17 14 17 17 10 18 19 18 19 19 11 20 21 20 21 21 10 22 23 22 23 23 6 13 13 12 15 24 15 24 24 3 8 8 16 25 26 25 26 26 5 15 15 109.3032 109.2899 112.6542 118.8714 128.212 110.5906 112.8033 110.4052 103.3185 110.8735 111.1303 111.3064 113.0152 107.2493 103.2177 108.767 112.3146 110.7518 113.5791 108.1051 103.7398 110.1881 112.7283 109.5711 112.0973 108.4454 103.1222 110.452 110.1217 112.4088 111.0955 109.4998 121.0128 119.0964 119.8481 110.5787 108.0617 108.4253 109.188 111.5458 108.9618 122.7148 109.9081 127.2945 113.7293 110.3463 107.5994 109.567 108.1701 107.1811 121.666 111.5232 126.7754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 29 29 30 30 11 11 11 12 12 12 8 8 8 12 12 12 8 8 11 11 27 27 27 28 28 28 6 6 6 14 14 14 17 17 17 6 6 9 9 17 17 8 8 8 18 18 18 19 19 19 9 9 9 20 20 20 21 21 21 1 1 1 6 6 6 7 7 7 12 12 12 24 24 24 13 13 25 25 26 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 14 14 16 16 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 3 8 5 15 9 14 17 9 14 17 10 22 23 10 22 23 1 13 1 13 12 15 24 12 15 24 10 18 19 10 18 19 10 18 19 2 3 2 3 2 3 11 20 21 11 20 21 11 20 21 6 22 23 6 22 23 6 22 23 7 15 24 7 15 24 16 25 26 16 25 26 16 25 26 4 5 4 5 4 2.5215 179.4377 -1.3356 -179.3093 -12.0611 107.2729 -133.5434 173.3427 -67.3233 51.8604 -11.2881 -131.5998 107.3324 162.6871 42.3754 -78.6924 -1.5552 -179.1569 -175.2047 7.1935 48.6448 -70.8079 171.2298 -75.548 164.9993 47.037 30.3822 -87.2766 153.104 -88.6529 153.6883 34.0689 150.5844 32.9256 -86.6938 156.6225 -26.6392 -88.9616 87.7768 35.1302 -148.1315 -37.7346 79.4798 -159.2205 78.5223 -164.2634 -42.9636 -159.6094 -42.3951 78.9047 30.0639 149.0256 -87.8759 -87.5803 31.3814 154.4799 151.9712 -89.0671 34.0314 -52.1848 66.5863 -172.9295 125.463 -115.766 4.7183 -164.6089 71.8049 -44.8202 75.0634 -48.5229 -165.1479 -46.9911 -170.5773 72.7976 -161.8431 20.31 -37.8341 144.3191 78.692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.10669999999988 AuxInfo=1/0/N:10,9,11,15,13,8,16,12,14,7,6,4,5,1,2,3/CRV:7.3,8.3,9.3,13.1,14.1,16.1/rA:30O1OO1OO1NNCCCCC3CC3CC3HHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s1s6;s7s12;s2s3s8;s13;s4s5s15;s8;s9;s9;s10;s10;s11;s11;s13;s15;s15;s7;s7;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.852534 0.000000 3.609685 2.279504 0.000000 3.613603 6.448647 5.307834 0.000000 3.424183 5.554414 3.806480 2.272588 0.000000 2.314377 3.522811 2.727717 5.049582 3.707704 0.000000 3.101071 6.332900 5.593191 4.795386 4.265380 3.108565 0.000000 2.872328 2.349429 2.417579 5.969429 4.756796 1.457034 4.354632 0.000000 4.297125 3.228711 3.222370 7.285261 5.797338 2.361191 5.061038 1.524315 0.000000 4.657603 4.228390 3.318114 7.083839 5.268053 2.363821 4.808363 2.394993 1.526654 0.000000 3.669403 4.552288 3.402046 5.897190 4.182738 1.460665 3.369425 2.406581 2.390018 1.521154 0.000000 1.232065 4.101584 3.374964 3.920144 3.077021 1.386210 2.364580 2.492917 3.676602 3.716711 2.536195 0.000000 2.380942 5.561036 4.483881 3.657080 2.830592 2.448726 1.454298 3.823831 4.734482 4.371026 2.898743 1.507896 0.000000 3.225716 1.355526 1.221981 5.718827 4.488504 2.378626 5.357135 1.499096 2.503564 3.137035 3.312650 3.129165 4.484535 0.000000 2.736541 6.249768 5.132923 2.385712 2.415913 3.687857 2.467909 4.937341 6.046256 5.729132 4.303655 2.476365 1.521235 5.287163 0.000000 3.007863 5.891537 4.514453 1.356026 1.224267 3.946199 3.793280 5.037288 6.225502 5.872144 4.629819 2.918469 2.497011 4.949211 1.508606 0.000000 2.696657 2.442759 3.233034 6.154199 5.314124 2.096017 4.396768 1.095190 2.200738 3.332458 3.220187 2.679760 4.089419 2.137265 5.114232 5.366013 0.000000 4.627991 3.969413 4.244089 7.845697 6.495302 2.838815 4.986860 2.157963 1.096859 2.153528 2.794691 4.017800 4.979075 3.413882 6.372098 6.781754 2.394425 0.000000 5.077432 3.053027 3.363566 8.001730 6.488172 3.302962 6.135575 2.205488 1.094268 2.189030 3.354648 4.592241 5.732172 2.649896 6.974337 7.003807 2.784608 1.776189 0.000000 5.018951 4.133964 2.847383 7.060695 5.090470 2.853746 5.499127 2.813605 2.161448 1.096500 2.159974 4.142660 4.808974 3.010340 6.011148 5.883272 3.872588 3.044606 2.421858 0.000000 5.600538 5.199093 4.375691 8.008574 6.146000 3.296874 5.289075 3.360045 2.196695 1.093529 2.188231 4.597437 5.061486 4.190080 6.488135 6.748662 4.178237 2.419719 2.696271 1.771437 0.000000 4.023963 5.115157 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4.240524 2.402214 2.778379 0.000000 4.206419 5.492459 4.674009 5.889451 3.903610 2.144908 4.129274 3.125906 2.928555 2.203883 1.108734 3.040528 3.272134 4.352141 4.495225 4.552589 3.709832 2.910199 3.981973 3.075233 2.436297 1.805056 0.000000 3.350722 6.147474 4.844506 4.073887 2.648744 2.648845 2.107287 4.123718 4.795411 4.149997 2.615229 2.209523 1.102536 4.891988 2.171828 2.711984 4.585332 5.044788 5.813892 4.544845 4.736570 2.296666 2.615122 0.000000 2.703414 5.808164 4.410964 2.523671 3.275179 3.868404 2.802925 4.862748 6.139432 5.876737 4.689659 2.677584 2.191085 4.790044 1.104483 2.151147 5.161204 6.694787 6.893438 5.855707 6.807700 4.324330 5.214305 3.087138 0.000000 3.959042 7.204239 5.647128 2.806043 3.042874 4.498706 2.543117 5.801801 6.830665 6.259422 4.860208 3.460482 2.157441 6.033881 1.107220 2.135177 6.183103 7.266974 7.719611 6.335079 6.997676 4.283613 5.128212 2.562705 1.779970 0.000000 2.564513 6.309447 5.705327 5.058865 4.905959 3.884937 1.030203 4.884320 6.118680 6.171906 4.816563 2.626046 2.080232 5.486186 2.748770 4.203305 4.727816 6.233906 7.051508 6.611893 6.958420 4.901662 4.826249 2.970102 2.679963 2.929592 0.000000 3.377650 6.771299 6.164305 5.747280 4.907093 3.686410 1.027364 4.851586 5.738119 5.640334 4.202342 2.863671 2.104220 5.837633 3.363587 4.592017 4.763260 5.641678 6.787520 6.283500 6.210389 4.379302 3.847451 2.366987 3.787811 3.454415 1.689624 0.000000 4.317265 0.995393 2.406223 6.603756 6.437257 4.407375 7.148131 3.278065 4.059298 4.947201 5.401445 4.780605 6.228750 1.967719 6.460910 6.332688 3.418834 4.860856 3.693449 4.647536 5.908482 5.849504 6.284926 6.758939 6.059588 7.556013 6.880068 7.492782 0.000000 5.350297 6.828708 4.604039 0.996031 2.386666 5.282489 5.698877 6.156914 6.925225 6.091880 5.363649 4.878792 4.501033 5.642407 3.272138 1.964260 6.949304 7.788972 7.429668 5.523911 6.861949 4.485411 6.175948 4.645202 3.479214 3.670867 5.968402 6.534656 6.785968 0.000000 0.7036345 0.3699238 0.3531418 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7180 LenP2D= 23961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.84D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -835.534509387819 -835.362236884480 0.172272503338 -835.820792898603 -0.458556014123 -835.847606869634 -0.026813971031 -835.959730647420 -0.112123777786 -835.967015948071 -0.007285300651 -835.968148530890 -0.001132582818 -835.968286812172 -0.000138281282 -835.968294588632 -0.000007776460 -835.968312059559 -0.000017470927 -835.968310196868 0.000001862692 -835.968312543437 -0.000002346569 -835.968312541809 0.000000001628 -835.968312565806 -0.000000023997 -835.968312568921 -0.000000003115 -835.968312569222 -0.000000000300 -835.968312569207 0.000000000015 -835.968312569188 0.000000000019 -835.968312569 18 8.334317574940e+02 -4.379492099909e+03 1.499995006446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.92722084e-01 1.16875585e+00 -7.89867569e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001346345 -0.035328376 0.038222475 -0.016987538 -0.009520009 0.023389648 0.012664194 -0.016942372 -0.036800895 0.021299940 -0.007890589 0.018902791 -0.024520655 -0.011597743 -0.036833326 0.008105607 0.009129062 0.009442151 0.009372275 0.018439701 0.009727844 0.009897809 -0.001102747 0.013236780 -0.011576477 0.007329273 0.000560441 -0.004638087 -0.001923191 -0.008623669 0.006691111 0.005274900 -0.008685289 -0.016936144 0.014228512 -0.036104125 0.004506320 -0.000735047 -0.011477860 -0.002632726 0.009603904 0.014779109 0.006052189 -0.004326185 0.011811108 0.004170842 0.024193691 0.015572439 -0.002365761 -0.003304954 0.004948483 -0.001911354 0.002354883 0.005487406 -0.004014707 -0.003439686 0.002105469 0.000749029 -0.003077092 -0.003767850 -0.002374715 0.004967377 -0.001863979 0.004227741 0.000577357 -0.005254296 0.001090634 0.012531170 -0.001494318 -0.002994812 -0.006238416 -0.013885027 -0.000479492 0.001326214 0.003181258 0.005448646 0.005412574 -0.002807069 -0.011509144 0.004115958 0.004104739 0.011743146 0.006521439 0.003001344 0.000386655 -0.011080091 -0.004131378 -0.002118183 -0.009499515 -0.006744404 0.038222475 0.012697732 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -836.000064699179 -836.000108870125 -0.000044170947 -836.000108692005 0.000000178120 -836.000109056337 -0.000000364332 -836.000109243014 -0.000000186678 -836.000109262245 -0.000000019230 -836.000109262624 -0.000000000380 -836.000109262752 -0.000000000128 -836.000109262745 0.000000000007 -836.000109263 9 8.322597230053e+02 -4.347832395276e+03 1.484913928436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813801 -18.812570 -18.770633 -18.770263 -18.730296 -14.037723 -13.981806 -10.042687 -10.039526 -9.992355 -9.961650 -9.947720 -9.937095 -9.921202 -9.915288 -9.911778 -1.020217 -1.019993 -0.947451 -0.939364 -0.938562 -0.868088 -0.814449 -0.735885 -0.707707 -0.700042 -0.623524 -0.607829 -0.575888 -0.552936 -0.531057 -0.495111 -0.480514 -0.473071 -0.456717 -0.431326 -0.425864 -0.420087 -0.411493 -0.406097 -0.399972 -0.396703 -0.383726 -0.374051 -0.370500 -0.352352 -0.347084 -0.342574 -0.333138 -0.324813 -0.322096 -0.314510 -0.310928 -0.303705 -0.278296 -0.277990 -0.239231 -0.236406 -0.212683 -0.208263 -0.185687 -0.055409 -0.053580 -0.030287 0.034323 0.039070 0.064231 0.075184 0.082816 0.092305 0.105570 0.109457 0.116258 0.119344 0.129631 0.140604 0.146858 0.154967 0.156937 0.157575 0.167723 0.169879 0.184934 0.185717 0.200428 0.201089 0.202605 0.218475 0.226753 0.239401 0.241069 0.259231 0.263341 0.274890 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15.957178 15.954759 15.957345 2.510432 2.509196 2.399027 2.825370 2.831412 2.031047 1.798766 1.620350 1.586522 1.550030 1.704099 1.727350 1.776988 1.471592 1.761497 1.550555 1.191326 1.236113 1.477267 1.818627 1.850655 1.366897 1.711029 1.794532 1.701931 1.577819 1.576373 1.528593 1.415973 1.754541 1.960968 1.915735 2.076213 1.526852 1.448289 1.533371 1.430352 1.548264 2.405223 2.394855 2.409351 2.407013 2.097195 2.139705 1.887466 2.291649 2.301322 2.101868 1.580987 1.579584 1.303854 1.221883 1.533678 1.306815 1.540599 1.327693 1.337324 1.824393 1.559372 1.829450 1.364401 1.687134 1.927706 1.770477 1.368998 1.566048 1.544337 1.387874 1.566321 1.668608 1.753056 1.754805 1.570480 1.833278 1.621566 1.374453 1.774326 1.686535 1.557703 1.633981 1.517973 2.059286 1.748204 1.877935 1.640696 1.756801 2.225321 2.090188 1.650455 2.286327 2.231670 2.037638 2.218763 2.227690 1.955892 2.441015 2.270024 2.762364 2.178377 2.701323 2.606312 2.768787 2.509047 2.142348 2.103996 2.302154 2.262682 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81380 -18.81257 -18.77063 -18.77026 -18.73030 -14.03772 -13.98181 -10.04269 -10.03953 -9.99236 -9.96165 -9.94772 -9.93709 -9.92120 -9.91529 -9.91178 -1.02022 -1.01999 -0.94745 -0.93936 -0.93856 -0.86809 -0.81445 -0.73589 -0.70771 -0.70004 -0.62352 -0.60783 -0.57589 -0.55294 -0.53106 -0.49511 -0.48051 -0.47307 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13251 0.85919 0.96940 0.86696 1.28355 1.05658 1.03747 0.45473 0.36257 0.26567 1.13237 0.85936 0.95480 0.88974 1.19270 1.05547 1.19596 0.43542 0.26434 0.43356 1.13254 0.85913 0.97795 0.85229 1.07438 1.22291 1.07687 0.32531 0.35643 0.34892 1.13238 0.85935 0.95627 0.88840 1.22274 1.06082 1.15960 0.46482 0.28328 0.37552 1.13252 0.85918 0.97322 0.85897 1.05158 1.22823 1.10164 0.34311 0.43931 0.27745 1.15924 0.83098 0.82347 0.70489 0.96513 1.12080 0.98508 0.08860 0.36774 0.11551 1.15937 0.83105 0.83835 0.79488 1.17621 0.93908 0.94404 0.51202 0.17548 0.19086 1.17434 0.81407 0.73599 0.59688 0.80323 0.84651 0.95743 0.01970 0.06212 0.13124 1.17430 0.81419 0.72451 0.65723 0.89436 0.92851 0.83638 0.15115 0.24147 0.05496 1.17428 0.81424 0.72420 0.63751 0.84674 0.92987 0.88926 0.08586 0.22815 0.13737 1.17432 0.81423 0.73308 0.65428 0.94152 0.92244 0.76887 0.14908 0.16497 0.07990 1.17454 0.81404 0.78902 0.27369 0.88522 0.76800 0.83012 0.05859 0.12543 0.07555 1.17434 0.81408 0.72736 0.61760 0.85573 0.85563 0.88528 0.08899 0.11869 0.10342 1.17471 0.81389 0.81449 0.23114 0.75347 0.91550 0.74275 0.11103 0.11355 0.13093 1.17423 0.81414 0.72922 0.64164 0.90603 0.90444 0.88461 0.16381 0.12538 0.15290 1.17472 0.81396 0.81384 0.23976 0.73484 0.78629 0.88902 0.12603 0.08773 0.12221 0.50944 0.18527 0.51341 0.25161 0.51261 0.24013 0.51208 0.23685 0.51337 0.25439 0.50755 0.18866 0.51529 0.26702 0.51714 0.22035 0.50279 0.21994 0.50042 0.21727 0.49555 0.21502 0.50256 0.22754 0.47272 0.14893 0.47256 0.14893 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 O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.288634 -0.413735 -0.226734 -0.403175 -0.265219 -0.161417 -0.561348 -0.141511 -0.477068 -0.467481 -0.402690 0.205802 -0.241130 0.198537 -0.496402 0.211599 0.305293 0.234978 0.247261 0.251069 0.232244 0.303792 0.217691 0.262516 0.277267 0.282309 0.289426 0.269900 0.378347 0.378515 0.00000 -9.98483338e-01 5.38773592e-01 -7.06552196e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5379 1.3694 -1.7959 3.3973 -87.7027 -83.2093 -98.0620 -2.6822 -0.3620 0.9556 1.9553 6.4487 -8.4040 -2.6822 -0.3620 0.9556 -11.1900 -63.2252 -9.5933 -18.9523 -40.1880 -20.8253 9.0256 -22.3885 6.5615 20.2171 -2652.9172 -892.3502 -955.3520 -134.3980 14.7900 -79.4834 -26.9504 70.7961 15.6777 -573.5536 -560.1316 -254.8746 -1.9030 -61.8673 -57.8497 0 -836.0001093 6.021E-9 4.408E-5 1.4537209,4.7944541,-6.248175,-1.9941296,-0.2691096,0.7104563 C01 [X(C9H14N2O5)] -0.9984833 0.5387736 -0.7065522 @ 0.000007967 -0.000057200 0.000088262 0.000046844 0.000016568 -0.000048964 0.000042705 -0.000008685 -0.000042813 0.000006234 -0.000014807 0.000033962 -0.000055490 0.000019176 -0.000088024 -0.000004674 -0.000052756 0.000019505 -0.000010349 -0.000004539 0.000071599 -0.000005470 0.000060064 -0.000048614 0.000028803 0.000033515 0.000016082 -0.000016201 -0.000005097 -0.000051077 0.000021382 0.000014424 0.000063510 -0.000075598 0.000112340 -0.000122714 0.000101240 -0.000096016 -0.000116181 -0.000106850 -0.000056286 0.000103696 -0.000029364 0.000039675 0.000097529 0.000045503 -0.000019840 0.000074414 -0.000014878 0.000011969 0.000003357 -0.000011792 -0.000011818 -0.000006081 -0.000002546 -0.000010547 -0.000015721 0.000003412 -0.000012099 0.000007102 0.000012394 -0.000004558 -0.000011460 0.000024872 0.000007980 -0.000014532 -0.000000084 -0.000004712 -0.000023931 -0.000006000 -0.000018377 -0.000009973 0.000009279 -0.000006604 -0.000014711 0.000000225 0.000011652 0.000010249 -0.000005383 0.000040917 0.000002007 0.000000134 0.000020558 0.000016005 -0.000008002 -0.000001884 0.000008943 0.000001688 -0.000003012 -0.000001425 216.10669999999988 AuxInfo=1/0/N:10,9,11,15,13,8,16,12,14,7,6,4,5,1,2,3/CRV:7.3,8.3,9.3,13.1,14.1,16.1/rA:30O1OO1OO1NNCCCCC3CC3CC3HHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s1s6;s7s12;s2s3s8;s13;s4s5s15;s8;s9;s9;s10;s10;s11;s11;s13;s15;s15;s7;s7;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000170612 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H14N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.10669999999988 0 1 AuxInfo=1/0/N:10,9,11,15,13,8,16,12,14,7,6,4,5,1,2,3/CRV:7.3,8.3,9.3,13.1,14.1,16.1/rA:30O1OO1OO1NNCCCCC3CC3CC3HHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s1s6;s7s12;s2s3s8;s13;s4s5s15;s8;s9;s9;s10;s10;s11;s11;s13;s15;s15;s7;s7;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30141.inp" -scrdir="/scratch/" chk=000170612-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 000170612 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000252 0.000064 0.037456 0.010688 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.171575e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1194.6586254693 188 440 188 61 61 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 30 30 30 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 0 216.10669999999988 AuxInfo=1/0/N:10,9,11,15,13,8,16,12,14,7,6,4,5,1,2,3/CRV:7.3,8.3,9.3,13.1,14.1,16.1/rA:30O1OO1OO1NNCCCCC3CC3CC3HHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s1s6;s7s12;s2s3s8;s13;s4s5s15;s8;s9;s9;s10;s10;s11;s11;s13;s15;s15;s7;s7;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.765476 0.000000 3.384966 2.324759 0.000000 4.631177 6.577538 4.498195 0.000000 4.397706 6.144825 4.073156 2.314966 0.000000 2.311438 3.664057 2.895224 4.868728 3.547333 0.000000 2.921070 6.530246 5.709545 4.855777 4.327667 3.587526 0.000000 2.756469 2.403861 2.496530 5.821580 4.714398 1.478996 4.803049 0.000000 4.248222 3.226546 3.337402 6.754630 5.243156 2.381919 5.854358 1.557236 0.000000 4.626340 4.272624 3.473336 6.049848 4.206707 2.382060 5.693700 2.435312 1.549858 0.000000 3.728253 4.695147 3.625022 5.141564 3.232787 1.493897 4.232981 2.474104 2.436005 1.546977 0.000000 1.279045 4.150743 3.306226 4.241797 3.442182 1.375961 2.493652 2.458845 3.692679 3.717307 2.582249 0.000000 2.444640 5.663271 4.481682 3.767377 2.945538 2.535482 1.480870 3.895093 4.893672 4.529729 3.081471 1.552228 0.000000 3.019858 1.399939 1.247670 5.404990 4.767215 2.482031 5.547722 1.534760 2.552900 3.211988 3.449288 3.068103 4.501050 0.000000 3.046686 6.113357 4.548715 2.405278 2.476620 3.551351 2.450778 4.782985 5.864583 5.373453 4.060407 2.525996 1.546895 4.934507 0.000000 3.871428 6.102993 4.112151 1.395638 1.254308 3.743361 3.807455 4.895276 5.750796 4.983017 3.897018 3.182295 2.562160 4.812052 1.512751 0.000000 2.650183 2.457962 3.273880 6.502487 5.568137 2.139349 4.811005 1.101966 2.231851 3.385012 3.304569 2.726422 4.210281 2.138418 5.211449 5.591379 0.000000 4.636091 3.943849 4.356941 7.548590 5.941300 2.846274 5.946480 2.180266 1.105112 2.199334 2.835286 4.083100 5.201686 3.453214 6.377343 6.442434 2.415467 0.000000 4.969224 2.972911 3.439042 7.346508 5.962331 3.330683 6.858168 2.223205 1.102028 2.232257 3.418229 4.578388 5.860848 2.662058 6.706563 6.476609 2.782104 1.786804 0.000000 4.893121 4.167791 2.969126 5.629720 3.925962 2.856586 6.174162 2.833385 2.191271 1.103945 2.180817 4.058282 4.860107 3.060342 5.406164 4.746717 3.901115 3.097783 2.484502 0.000000 5.622503 5.225866 4.531843 6.882892 4.857340 3.328428 6.384346 3.413654 2.222202 1.102574 2.211806 4.647363 5.292116 4.265955 6.201362 5.773029 4.248683 2.483681 2.738492 1.790140 0.000000 4.044492 5.279393 3.744885 4.347686 2.239898 2.143676 4.232517 3.285426 3.374212 2.214941 1.101605 2.835160 2.911072 3.922763 3.555845 3.100211 4.182423 3.900200 4.240525 2.402216 2.778379 0.000000 4.206419 5.492459 4.674008 5.889451 3.903610 2.144908 4.129274 3.125906 2.928555 2.203883 1.108734 3.040528 3.272134 4.352140 4.495225 4.552590 3.709832 2.910198 3.981973 3.075233 2.436297 1.805056 0.000000 3.350722 6.147474 4.844505 4.073886 2.648744 2.648845 2.107286 4.123718 4.795410 4.149997 2.615228 2.209522 1.102535 4.891988 2.171829 2.711984 4.585331 5.044787 5.813892 4.544845 4.736570 2.296665 2.615122 0.000000 2.703414 5.808164 4.410964 2.523671 3.275179 3.868403 2.802925 4.862748 6.139431 5.876737 4.689658 2.677584 2.191084 4.790043 1.104482 2.151147 5.161204 6.694786 6.893438 5.855707 6.807700 4.324329 5.214305 3.087137 0.000000 3.959042 7.204239 5.647127 2.806043 3.042874 4.498706 2.543117 5.801801 6.830665 6.259422 4.860207 3.460482 2.157441 6.033881 1.107220 2.135177 6.183103 7.266974 7.719611 6.335079 6.997676 4.283612 5.128212 2.562705 1.779970 0.000000 2.564512 6.309447 5.705326 5.058865 4.905959 3.884937 1.030203 4.884320 6.118681 6.171906 4.816563 2.626046 2.080232 5.486185 2.748770 4.203305 4.727816 6.233906 7.051509 6.611894 6.958420 4.901662 4.826249 2.970102 2.679962 2.929592 0.000000 3.377650 6.771299 6.164305 5.747279 4.907093 3.686409 1.027364 4.851585 5.738119 5.640334 4.202342 2.863671 2.104220 5.837633 3.363587 4.592016 4.763260 5.641678 6.787521 6.283500 6.210389 4.379301 3.847451 2.366987 3.787811 3.454415 1.689624 0.000000 4.317265 0.995392 2.406224 6.603756 6.437257 4.407376 7.148131 3.278066 4.059298 4.947202 5.401445 4.780605 6.228751 1.967719 6.460910 6.332689 3.418834 4.860857 3.693449 4.647536 5.908482 5.849505 6.284926 6.758939 6.059589 7.556014 6.880068 7.492782 0.000000 5.350297 6.828709 4.604039 0.996031 2.386665 5.282489 5.698877 6.156914 6.925225 6.091881 5.363649 4.878792 4.501033 5.642408 3.272138 1.964260 6.949304 7.788972 7.429668 5.523911 6.861950 4.485411 6.175949 4.645202 3.479214 3.670867 5.968402 6.534656 6.785969 0.000000 C9H14N2O5 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 0 216.10669999999988 AuxInfo=1/0/N:10,9,11,15,13,8,16,12,14,7,6,4,5,1,2,3/CRV:7.3,8.3,9.3,13.1,14.1,16.1/rA:30O1OO1OO1NNCCCCC3CC3CC3HHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s1s6;s7s12;s2s3s8;s13;s4s5s15;s8;s9;s9;s10;s10;s11;s11;s13;s15;s15;s7;s7;s2;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7036345 0.3699238 0.3531418 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= 7750 NPrTT= 39718 LenC2= 7180 LenP2D= 23961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.84D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -835.576120652013 -835.338216683401 0.237903968612 -835.842116694404 -0.503900011003 -835.891339186105 -0.049222491701 -835.992519870147 -0.101180684042 -835.999512791037 -0.006992920890 -835.999935917007 -0.000423125970 -836.000110224504 -0.000174307497 -836.000120490347 -0.000010265843 -836.000120883534 -0.000000393186 -836.000120772241 0.000000111293 -836.000121176587 -0.000000404346 -836.000121264759 -0.000000088172 -836.000121317293 -0.000000052534 -836.000121319281 -0.000000001987 -836.000121319308 -0.000000000028 -836.000121319337 -0.000000000029 -836.000121319350 -0.000000000013 -836.000121319 18 8.322595973003e+02 -4.347832005230e+03 1.484913661141e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208706. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.33D-15 1.08D-09 XBig12= 1.70D+02 4.82D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.33D-15 1.08D-09 XBig12= 1.05D+02 2.12D+00. 90 vectors produced by pass 2 Test12= 8.33D-15 1.08D-09 XBig12= 1.43D-01 3.88D-02. 90 vectors produced by pass 3 Test12= 8.33D-15 1.08D-09 XBig12= 1.05D-04 6.93D-04. 63 vectors produced by pass 4 Test12= 8.33D-15 1.08D-09 XBig12= 9.92D-09 8.32D-06. 6 vectors produced by pass 5 Test12= 8.33D-15 1.08D-09 XBig12= 6.93D-13 1.02D-07. 3 vectors produced by pass 6 Test12= 8.33D-15 1.08D-09 XBig12= 2.46D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 432 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.696 -1.989 116.497 -7.607 -1.553 119.874 202.143 8.538 192.475 -16.528 -1.461 238.091 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1795.400S Wed Sep 6 07:24:22 2017 -18.81380 -18.81257 -18.77062 -18.77027 -18.73030 -14.03774 -13.98182 -10.04268 -10.03953 -9.99236 -9.96165 -9.94773 -9.93710 -9.92121 -9.91529 -9.91178 -1.02021 -1.01999 -0.94745 -0.93937 -0.93856 -0.86810 -0.81446 -0.73589 -0.70771 -0.70004 -0.62353 -0.60783 -0.57589 -0.55294 -0.53106 -0.49512 -0.48052 -0.47307 -0.45672 -0.43133 -0.42587 -0.42009 -0.41149 -0.40610 -0.39997 -0.39671 -0.38373 -0.37405 -0.37050 -0.35235 -0.34709 -0.34257 -0.33314 -0.32481 -0.32210 -0.31451 -0.31093 -0.30371 -0.27829 -0.27799 -0.23923 -0.23641 -0.21269 -0.20827 -0.18569 -0.05541 -0.05358 -0.03030 0.03432 0.03907 0.06421 0.07517 0.08280 0.09230 0.10557 0.10944 0.11626 0.11934 0.12963 0.14060 0.14686 0.15497 0.15693 0.15756 0.16771 0.16987 0.18493 0.18570 0.20043 0.20108 0.20259 0.21849 0.22673 0.23939 0.24106 0.25921 0.26334 0.27486 0.28558 0.30218 0.30834 0.31837 0.33796 0.35012 0.35451 0.36476 0.37117 0.37920 0.39277 0.39487 0.41237 0.41723 0.43057 0.43336 0.44210 0.45352 0.46102 0.46680 0.48141 0.48585 0.49517 0.50272 0.51809 0.53314 0.54531 0.57218 0.59495 0.61123 0.62327 0.63166 0.64111 0.67382 0.68713 0.71136 0.71584 0.73234 0.74527 0.76723 0.78940 0.81262 0.83356 0.84455 0.85794 0.87937 0.88487 0.89595 0.90127 0.92710 0.93859 0.95814 0.96139 0.97184 0.98034 1.01418 1.01891 1.03133 1.04634 1.08324 1.08880 1.10388 1.13483 1.14516 1.15920 1.23071 1.25137 1.27401 1.31573 1.35715 1.38624 1.45325 1.54471 1.57635 1.62862 1.71076 1.75298 1.76504 22.35476 22.39029 22.47272 22.51697 22.58978 22.60292 22.61376 22.64980 22.65784 31.48295 31.52842 41.44982 41.45718 41.53347 41.54846 41.58851 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 O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H -0.288625 -0.413744 -0.226662 -0.403179 -0.265246 -0.161251 -0.561299 -0.141399 -0.477072 -0.467494 -0.402791 0.205671 -0.241281 0.198400 -0.496386 0.211660 0.305281 0.234988 0.247269 0.251096 0.232250 0.303785 0.217722 0.262524 0.277264 0.282300 0.289429 0.269908 0.378361 0.378521 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 O O O O O N N C C C C C C C C C -0.288625 -0.035383 -0.226662 -0.024659 -0.265246 -0.161251 -0.001962 0.163882 0.005185 0.015852 0.118716 0.205671 0.021243 0.198400 0.063178 0.211660 0.00000 -8.64520472e-01 -2.78455946e-01 9.80536680e-01 1.31696137e+02 -1.98929854e+00 1.16496708e+02 -7.60702975e+00 -1.55338378e+00 1.19874029e+02 -8.1848 -6.1786 -0.0008 -0.0007 -0.0003 3.2330 22.3958 36.2638 47.7525 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3361 36.2335 47.7065 58.2860 80.7518 94.3169 128.9871 143.0046 155.4543 180.0327 243.2714 258.5448 269.9843 290.7848 309.4403 334.3668 374.9314 399.8065 451.9543 496.8026 532.6848 554.5174 587.8872 591.4108 622.2076 651.0019 688.8751 703.8264 718.6042 753.5383 782.4129 819.8409 873.5871 875.8404 906.8406 921.8685 937.7791 964.7133 988.0548 1021.2800 1045.4308 1062.3043 1070.2001 1101.0284 1108.6714 1149.7854 1159.2217 1166.3708 1188.3722 1197.3553 1242.1999 1250.8442 1259.6047 1263.6829 1288.7322 1303.9167 1326.5909 1338.7949 1351.2828 1357.4434 1371.2099 1398.4239 1434.7956 1469.5948 1475.6414 1493.4767 1565.8562 1649.5858 1652.7299 1668.1921 2969.6499 3006.0038 3017.0271 3026.2810 3057.1633 3065.4701 3076.2070 3077.7166 3088.1642 3101.0959 3413.7628 3510.2621 3516.5775 3539.6882 7.4579 4.9047 8.7908 8.9622 5.6330 8.2277 3.1939 3.8914 4.5773 3.4029 2.5377 2.4564 1.9006 4.8566 1.7205 5.6773 5.6844 5.3970 3.8327 2.5768 2.4377 2.2913 2.0000 3.7583 1.9314 1.4932 3.4864 3.9264 2.3903 2.6868 2.7089 4.6883 2.3409 2.9217 1.5854 2.5006 4.0163 2.0590 2.1102 2.7030 2.6630 1.7633 1.7908 1.8041 2.6047 1.9646 1.3712 1.4820 1.8882 1.5139 1.2859 1.4918 1.5194 1.6671 1.6038 1.3294 1.3106 1.4096 1.6449 1.6416 1.8753 3.3962 1.1207 1.0864 1.0915 1.0954 7.4146 1.1345 6.1349 8.5928 1.0664 1.0615 1.0636 1.0617 1.0874 1.0859 1.0981 1.0968 1.1015 1.1057 1.0455 1.0639 1.0641 1.0953 0.0022 0.0038 0.0118 0.0179 0.0216 0.0431 0.0313 0.0469 0.0652 0.0650 0.0885 0.0967 0.0816 0.2420 0.0971 0.3740 0.4708 0.5083 0.4613 0.3747 0.4075 0.4151 0.4072 0.7745 0.4405 0.3728 0.9748 1.1460 0.7272 0.8989 0.9770 1.8566 1.0526 1.3205 0.7681 1.2521 2.0810 1.1290 1.2138 1.6610 1.7148 1.1724 1.2084 1.2885 1.8863 1.5302 1.0856 1.1879 1.5711 1.2788 1.1691 1.3752 1.4203 1.5685 1.5693 1.3317 1.3589 1.4885 1.7697 1.7822 2.0775 3.9131 1.3593 1.3824 1.4004 1.4396 10.7112 1.8190 9.8733 14.0889 5.5410 5.6511 5.7042 5.7288 5.9881 6.0125 6.1224 6.1211 6.1894 6.2649 7.1786 7.7235 7.7530 8.0854 1.2129 0.5870 2.6637 1.3179 2.1312 1.8254 2.1017 0.3718 1.4985 1.8019 13.9885 14.7720 11.4342 4.2715 49.8389 3.6435 11.8331 14.1304 16.4145 34.4117 46.6723 21.9400 47.6483 27.5333 76.4570 111.2686 72.6143 13.2382 70.1031 193.3508 8.1891 4.2083 1.5958 6.2515 8.9359 9.3194 5.4668 46.6571 7.8687 81.1105 275.6982 14.6296 201.4562 6.9623 8.6581 4.0994 12.5588 3.2720 15.4341 11.7766 25.0902 11.2264 5.7292 0.1493 25.6674 3.9087 2.4868 2.5110 65.8727 36.8032 57.4765 69.8270 69.1160 7.6953 14.8514 1.6550 196.5083 37.7944 241.1366 168.7167 50.9034 9.5062 24.2625 22.8536 8.3425 6.7371 4.5120 17.1578 12.0914 31.3004 2.0857 24.7251 28.4723 3.7319 8 8 8 8 8 7 7 6 6 6 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