Gaussian 09 GINC-KIMIK2029 CBGUSER 000219211 EM64L-G09RevD.01 28-Nov-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 288.1708999999998 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,12,13,10,11,8,9,21,22,14,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,20)(19,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1,22.1/rA:34O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s9;s8;s9;s1s6s7;s10;s11;s12;s13;s15s17;s16s18;s2s4s10;s3s5s11;s6;s7;s12;s13;s15;s16;s17;s18;s19;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20966.inp" -scrdir="/scratch/" chk=000219211.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219211 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 14 21 33 22 34 21 22 8 14 23 9 14 24 10 12 11 13 15 21 16 22 17 25 18 26 19 27 20 28 19 29 20 30 31 32 1.2159 1.3747 0.999 1.3747 0.999 1.2216 1.2216 1.4179 1.4231 1.0493 1.4179 1.4231 1.0493 1.4236 1.4134 1.4236 1.4134 1.4131 1.4625 1.4131 1.4625 1.387 1.098 1.387 1.098 1.3859 1.0958 1.3859 1.0958 1.4065 1.0926 1.4065 1.0926 1.088 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 22 8 8 14 9 9 14 6 6 10 7 7 11 8 8 15 9 9 16 8 8 17 9 9 18 1 1 6 10 10 19 11 11 20 12 12 19 13 13 20 15 15 17 16 16 18 2 2 4 3 3 5 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 33 34 14 23 23 14 24 24 10 12 12 11 13 13 15 21 21 16 22 22 17 25 25 18 26 26 6 7 7 19 27 27 20 28 28 19 29 29 20 30 30 17 31 31 18 32 32 4 10 10 5 11 11 111.6662 111.6658 124.9603 116.3057 118.734 124.9604 116.3059 118.7337 118.7487 122.1096 119.1416 118.7488 122.1095 119.1416 119.1443 121.6818 119.1739 119.1443 121.6822 119.1735 120.3113 119.984 119.7048 120.3113 119.984 119.7048 123.9259 123.9256 112.1485 121.0629 118.4567 120.4804 121.063 118.4565 120.4805 120.8702 119.5979 119.5319 120.8702 119.598 119.5317 119.4697 120.5456 119.9846 119.4696 120.5458 119.9846 118.2311 113.1009 128.6681 118.2309 113.1008 128.6684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 34 34 14 14 23 23 8 8 23 23 14 14 24 24 9 9 24 24 6 6 12 12 6 6 10 10 7 7 13 13 7 7 11 11 8 8 21 21 8 8 15 15 9 9 22 22 9 9 16 16 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 22 22 8 8 8 8 14 14 14 14 9 9 9 9 14 14 14 14 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 21 21 21 21 16 16 16 16 22 22 22 22 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 4 10 5 11 10 12 10 12 1 7 1 7 11 13 11 13 1 6 1 6 15 21 15 21 17 25 17 25 16 22 16 22 18 26 18 26 19 27 19 27 2 4 2 4 20 28 20 28 3 5 3 5 19 29 19 29 20 30 20 30 17 31 17 31 18 32 18 32 15 31 15 31 16 32 16 32 -0.0027 179.9993 -0.0024 179.9996 179.9882 -0.0116 -0.0117 179.9885 0.0068 -179.9943 -179.9933 0.0056 -179.9908 0.0118 -0.0003 -179.9977 -0.0021 179.999 -179.9924 0.0086 -179.9962 0.0048 0.0036 -179.9954 179.9961 -0.003 -0.0037 179.9972 -179.9927 0.0079 0.0048 -179.9946 179.9925 -0.0071 -0.0049 179.9955 -0.0008 -179.9993 179.9982 -0.0003 179.9996 0.0018 0.0006 -179.9972 -0.0012 -179.9994 179.9982 0.0001 179.9898 -0.0079 -0.0096 179.9926 0.0009 -179.9997 -180.0 -0.0006 0.0014 -179.999 -179.999 0.0006 -0.0019 179.9989 179.9965 -0.0027 -0.0023 179.9984 179.9958 -0.0035 0.0019 -179.9989 -179.9975 0.0018 0.0022 -179.9985 -179.9974 0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 204 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10123 LenP2D= 32271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.52D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01262 0.01269 0.01381 0.01386 0.01386 0.01418 0.01420 0.01455 0.01458 0.01492 0.01672 0.01674 0.01738 0.01740 0.01835 0.01845 0.02026 0.02026 0.02035 0.02036 0.02050 0.02051 0.02095 0.02096 0.02127 0.02127 0.02146 0.02148 0.02192 0.02192 0.06302 0.14159 0.15738 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16037 0.16080 0.21900 0.22000 0.22000 0.22056 0.22438 0.22480 0.23798 0.24176 0.24470 0.24879 0.25000 0.25000 0.25000 0.25000 0.25002 0.25939 0.31013 0.33903 0.33952 0.34150 0.34169 0.34512 0.34514 0.34951 0.35047 0.35674 0.36650 0.38155 0.38442 0.39832 0.39970 0.40515 0.40865 0.41596 0.41991 0.42709 0.42779 0.42990 0.44035 0.44543 0.45175 0.46574 0.46654 0.47539 0.47832 0.47869 0.49420 0.50084 0.51521 0.70217 0.79555 0.94664 0.96124 RFO step: Lambda=-4.67273378D-07. 1 2 0.00130320 0.00000061 0.00000025 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 2.39452 2.63826 1.87971 2.63826 1.87971 2.40572 2.40572 2.65646 2.65674 1.96742 2.65646 2.65674 1.96742 2.73148 2.69356 2.73148 2.69356 2.68960 2.77966 2.68960 2.77966 2.65634 2.06110 2.65634 2.06110 2.65069 2.06567 2.65069 2.06567 2.68063 2.07098 2.68063 2.07098 2.06787 2.06787 1.89158 1.89158 2.22515 1.97293 2.08511 2.22514 1.97294 2.08511 2.06884 2.14534 2.06901 2.06884 2.14533 2.06901 2.08966 2.10727 2.08625 2.08966 2.10728 2.08625 2.09858 2.06838 2.11622 2.09858 2.06838 2.11623 2.17585 2.17584 1.93149 2.11225 2.06078 2.11015 2.11225 2.06078 2.11015 2.11950 2.07286 2.09083 2.11950 2.07286 2.09083 2.07738 2.10145 2.10436 2.07738 2.10145 2.10436 2.08757 1.99539 2.20023 2.08757 1.99539 2.20023 0.00058 3.14095 0.00013 3.14143 -3.14054 0.00121 0.00028 -3.14115 0.00145 -3.14026 -3.13933 0.00215 -3.14051 0.00128 0.00041 -3.14098 0.00138 -3.14009 -3.13950 0.00221 -3.14124 0.00034 0.00019 -3.14141 3.14121 -0.00050 -0.00022 3.14126 -3.14121 0.00042 0.00020 -3.14136 3.14116 -0.00053 -0.00024 3.14126 -0.00004 3.14155 3.14156 -0.00003 -3.14154 -0.00126 0.00005 3.14032 -0.00003 3.14156 3.14153 -0.00007 3.14120 -0.00071 -0.00036 3.14092 0.00010 -3.14150 -3.14137 0.00021 0.00010 -3.14150 -3.14139 0.00020 -0.00008 3.14157 3.14151 -0.00003 -0.00011 3.14156 3.14149 -0.00003 0.00005 3.14159 -3.14153 0.00001 0.00007 3.14159 -3.14151 0.00001 -0.00016 -0.00006 -0.00001 -0.00006 -0.00001 -0.00007 -0.00007 0.00006 0.00009 -0.00008 0.00006 0.00009 -0.00008 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00007 -0.00001 0.00007 0.00000 -0.00003 0.00000 -0.00003 -0.00004 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00005 0.00017 -0.00009 -0.00008 0.00017 -0.00009 -0.00008 -0.00007 0.00008 -0.00001 -0.00007 0.00008 -0.00001 0.00001 0.00004 -0.00004 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00007 0.00007 -0.00015 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00006 -0.00001 -0.00005 0.00006 -0.00004 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00003 0.00005 0.00000 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 -0.00027 0.00025 0.00003 0.00025 0.00003 -0.00029 -0.00029 0.00003 0.00019 -0.00022 0.00003 0.00019 -0.00022 0.00005 -0.00001 0.00005 -0.00001 -0.00013 0.00023 -0.00013 0.00023 0.00007 -0.00005 0.00007 -0.00005 0.00003 -0.00001 0.00003 -0.00001 -0.00006 0.00000 -0.00006 0.00000 0.00001 0.00001 0.00010 0.00010 0.00030 0.00000 -0.00030 0.00030 0.00000 -0.00030 0.00003 0.00004 -0.00008 0.00003 0.00004 -0.00008 0.00008 -0.00007 -0.00001 0.00008 -0.00007 -0.00001 0.00001 0.00018 -0.00020 0.00001 0.00018 -0.00020 0.00011 0.00011 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0.00008 -0.00001 0.00008 -0.00001 -0.00007 0.00001 -0.00007 0.00001 -0.00009 0.00002 -0.00009 0.00002 0.00007 -0.00001 0.00007 -0.00001 -0.00001 -0.00001 0.00014 0.00014 0.00006 -0.00009 0.00003 0.00006 -0.00009 0.00003 -0.00012 0.00003 0.00009 -0.00013 0.00004 0.00009 -0.00009 0.00016 -0.00007 -0.00009 0.00016 -0.00007 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00009 0.00009 -0.00018 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00004 0.00007 -0.00003 -0.00004 0.00007 -0.00003 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00015 -0.00006 -0.00008 0.00015 -0.00006 -0.00009 -0.00018 0.00020 0.00011 -0.00012 -0.00002 -0.00005 -0.00020 -0.00023 -0.00008 0.00016 0.00011 0.00035 0.00000 -0.00001 -0.00011 -0.00013 0.00017 -0.00006 0.00030 0.00006 -0.00008 -0.00010 -0.00005 -0.00007 0.00006 0.00000 0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00005 0.00001 0.00007 0.00003 -0.00032 0.00009 -0.00034 0.00007 0.00001 0.00000 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-0.00066 0.00074 -0.00004 0.00006 -0.00006 -0.00005 -0.00005 -0.00004 -0.00013 0.00017 -0.00014 0.00016 -0.00004 -0.00004 -0.00010 -0.00010 0.00011 -0.00018 0.00017 -0.00012 -0.00005 -0.00004 -0.00006 -0.00005 0.00002 0.00001 0.00003 0.00002 -0.00003 -0.00004 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00006 0.00002 0.00005 0.00000 -0.00076 0.00074 -0.00075 0.00075 0.00002 0.00001 0.00002 0.00001 -0.00008 0.00003 -0.00008 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 2.39422 2.63823 1.87968 2.63823 1.87968 2.40550 2.40550 2.65654 2.65698 1.96719 2.65654 2.65698 1.96719 2.73143 2.69351 2.73143 2.69351 2.68955 2.77989 2.68955 2.77988 2.65634 2.06106 2.65634 2.06106 2.65062 2.06568 2.65062 2.06568 2.68064 2.07097 2.68064 2.07097 2.06788 2.06788 1.89183 1.89183 2.22550 1.97284 2.08484 2.22551 1.97284 2.08483 2.06875 2.14541 2.06903 2.06874 2.14542 2.06903 2.08965 2.10737 2.08617 2.08965 2.10737 2.08617 2.09858 2.06856 2.11605 2.09858 2.06855 2.11605 2.17604 2.17604 1.93110 2.11227 2.06077 2.11014 2.11227 2.06077 2.11014 2.11946 2.07293 2.09079 2.11946 2.07293 2.09080 2.07738 2.10145 2.10435 2.07738 2.10145 2.10435 2.08761 1.99512 2.20045 2.08761 1.99512 2.20045 -0.00007 -3.14150 0.00009 3.14149 -3.14060 0.00117 0.00023 -3.14118 0.00132 -3.14009 -3.13947 0.00230 -3.14054 0.00124 0.00032 -3.14108 0.00150 -3.14027 -3.13933 0.00209 -3.14129 0.00031 0.00013 -3.14145 3.14123 -0.00049 -0.00019 3.14127 -3.14124 0.00038 0.00017 -3.14139 3.14119 -0.00051 -0.00021 3.14127 0.00002 3.14157 -3.14158 -0.00003 3.14088 -0.00053 -0.00070 3.14107 -0.00001 3.14157 3.14155 -0.00005 3.14112 -0.00068 -0.00044 3.14094 0.00010 -3.14152 -3.14136 0.00020 0.00010 -3.14151 -3.14138 0.00019 -0.00011 3.14154 3.14152 -0.00002 -0.00010 3.14155 3.14150 -0.00003 0.00006 3.14159 -3.14151 0.00003 0.00006 -3.14159 -3.14152 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000041 0.003933 0.001303 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.338218e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 14 21 33 22 34 21 22 8 14 23 9 14 24 10 12 11 13 15 21 16 22 17 25 18 26 19 27 20 28 19 29 20 30 31 32 1.2671 1.3961 0.9947 1.3961 0.9947 1.2731 1.2731 1.4057 1.4059 1.0411 1.4057 1.4059 1.0411 1.4454 1.4254 1.4454 1.4254 1.4233 1.4709 1.4233 1.4709 1.4057 1.0907 1.4057 1.0907 1.4027 1.0931 1.4027 1.0931 1.4185 1.0959 1.4185 1.0959 1.0943 1.0943 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 21 22 8 8 14 9 9 14 6 6 10 7 7 11 8 8 15 9 9 16 8 8 17 9 9 18 1 1 6 10 10 19 11 11 20 12 12 19 13 13 20 15 15 17 16 16 18 2 2 4 3 3 5 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 33 34 14 23 23 14 24 24 10 12 12 11 13 13 15 21 21 16 22 22 17 25 25 18 26 26 6 7 7 19 27 27 20 28 28 19 29 29 20 30 30 17 31 31 18 32 32 4 10 10 5 11 11 108.3797 108.3798 127.4915 113.0406 119.4679 127.4913 113.0409 119.4678 118.5357 122.9187 118.5456 118.5358 122.9186 118.5456 119.7287 120.7379 119.5334 119.7287 120.7381 119.5332 120.2396 118.5096 121.2507 120.2397 118.5094 121.2509 124.667 124.6667 110.6663 121.0228 118.0742 120.903 121.0229 118.0741 120.903 121.4382 118.7663 119.7956 121.4381 118.7662 119.7956 119.025 120.4039 120.5711 119.025 120.404 120.571 119.6089 114.3273 126.0637 119.6089 114.3273 126.0638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001 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 33 33 34 34 14 14 23 23 8 8 23 23 14 14 24 24 9 9 24 24 6 6 12 12 6 6 10 10 7 7 13 13 7 7 11 11 8 8 21 21 8 8 15 15 9 9 22 22 9 9 16 16 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 21 21 22 22 8 8 8 8 14 14 14 14 9 9 9 9 14 14 14 14 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 21 21 21 21 16 16 16 16 22 22 22 22 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 4 10 5 11 10 12 10 12 1 7 1 7 11 13 11 13 1 6 1 6 15 21 15 21 17 25 17 25 16 22 16 22 18 26 18 26 19 27 19 27 2 4 2 4 20 28 20 28 3 5 3 5 19 29 19 29 20 30 20 30 17 31 17 31 18 32 18 32 15 31 15 31 16 32 16 0.0334 -180.0366 0.0077 179.9908 -179.9398 0.0696 0.0161 -179.9745 0.0831 -179.9236 -179.8703 0.123 -179.9378 0.0733 0.0237 -179.9651 0.0793 -179.914 -179.8801 0.1266 -179.9799 0.0197 0.0111 -179.9893 179.9778 -0.0288 -0.0127 179.9807 -179.9779 0.0241 0.0115 -179.9866 179.9753 -0.0305 -0.0135 179.9807 -0.0024 179.9977 -180.002 -0.0018 180.0031 -0.0723 0.0026 179.9273 -0.0017 179.9982 179.9963 -0.0037 179.9773 -0.0408 -0.0207 179.9612 0.0058 -179.9949 -179.9874 0.0119 0.0059 -179.9945 -179.9882 0.0115 -0.0047 179.9986 179.9951 -0.0016 -0.0061 179.998 179.994 -0.0019 0.0031 179.9998 -179.9962 0.0005 0.0041 -180.0 -179.9955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1708999999998 AuxInfo=1/0/N:19,20,17,18,15,16,12,13,10,11,8,9,21,22,14,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,20)(19,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1,22.1/rA:34O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s9;s8;s9;s1s6s7;s10;s11;s12;s13;s15s17;s16s18;s2s4s10;s3s5s11;s6;s7;s12;s13;s15;s16;s17;s18;s19;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.456947 0.000000 6.456950 9.096582 0.000000 5.044250 2.229564 6.870275 0.000000 5.044268 6.870274 2.229564 4.642371 0.000000 2.331354 4.237894 6.280414 2.718967 4.284506 0.000000 2.331351 6.280398 4.237904 4.284481 2.718987 2.361735 0.000000 2.918235 3.700045 7.696644 2.984632 5.670379 1.417892 3.719671 0.000000 2.918233 7.696630 3.700045 5.670356 2.984641 3.719674 1.417894 5.007143 0.000000 4.329461 2.367794 8.423476 2.421574 6.262124 2.445149 4.790101 1.423604 6.164183 0.000000 4.329459 8.423460 2.367790 6.262102 2.421573 4.790104 2.445152 6.164184 1.423604 7.183839 0.000000 2.775411 4.810653 8.578742 4.389797 6.709582 2.477582 4.386034 1.413361 5.456071 2.446196 6.769608 0.000000 2.775408 8.578730 4.810648 6.709558 4.389805 4.386035 2.477583 5.456069 1.413361 6.769607 2.446196 5.546298 0.000000 1.215883 5.659094 5.659106 4.004029 4.004052 1.423140 1.423141 2.519572 2.519577 3.787449 3.787454 2.984782 2.984785 0.000000 5.274396 2.690890 9.830325 3.644299 7.674813 3.733909 6.095195 2.445990 7.428947 1.413084 8.520218 2.800056 7.895892 4.963412 0.000000 5.274391 9.830308 2.690876 7.674790 3.644293 6.095196 3.733910 7.428946 2.445988 8.520216 1.413083 7.895891 2.800055 4.963414 9.827238 0.000000 4.096784 4.951936 9.939198 5.136516 8.017795 3.737946 5.766612 2.429016 6.839534 2.807008 8.156549 1.387002 6.870562 4.370960 2.411848 9.276212 0.000000 4.096778 9.939183 4.951925 8.017770 5.136517 5.766611 3.737945 6.839530 2.429013 8.156545 2.807007 6.870560 1.387000 4.370961 9.276210 2.411847 8.164154 0.000000 5.192102 4.075874 10.513546 4.845181 8.450340 4.239593 6.508376 2.822041 7.724148 2.436890 8.950490 2.429837 7.947918 5.204756 1.385884 10.167914 1.406543 9.288320 0.000000 5.192098 10.513531 4.075858 8.450316 4.845177 6.508377 4.239594 7.724146 2.822040 8.950488 2.436889 7.947918 2.429837 5.204759 10.167914 1.385882 9.288322 1.406545 10.324956 0.000000 5.131432 1.374697 7.957753 1.221631 5.731127 2.873689 4.920224 2.520444 6.337945 1.462528 7.117353 3.799995 7.204038 4.291185 2.480049 8.515936 4.269160 8.565291 3.760831 9.158375 0.000000 5.131436 7.957747 1.374699 5.731119 1.221632 4.920237 2.873698 6.337955 2.520445 7.117364 1.462523 7.204048 3.799994 4.291196 8.515948 2.480040 8.565304 4.269154 9.158387 3.760823 6.753745 0.000000 3.242432 3.784530 5.837726 1.884564 3.692445 1.049326 2.496070 2.104803 3.912143 2.585965 4.721155 3.392513 4.853324 2.135939 3.993291 6.106510 4.533256 6.187208 4.782800 6.730470 2.429443 4.535445 0.000000 3.242428 5.837703 3.784550 3.692415 1.884590 2.496066 1.049326 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0.96436 0.85422 1.12991 1.24171 1.05021 0.26634 0.39070 0.39162 1.15912 0.83114 0.81602 0.77648 0.94520 1.01043 1.16119 0.13538 0.21466 0.48213 1.15912 0.83114 0.81602 0.77648 0.94520 1.01043 1.16119 0.13537 0.21467 0.48213 1.17440 0.81389 0.76673 0.33706 0.83221 0.95015 0.78663 -0.07951 -0.09860 0.18516 1.17440 0.81389 0.76673 0.33706 0.83223 0.95013 0.78663 -0.07952 -0.09859 0.18516 1.17420 0.81392 0.74540 0.44770 0.93054 0.87587 0.85384 -0.09455 -0.02046 0.25775 1.17420 0.81392 0.74540 0.44769 0.93054 0.87588 0.85384 -0.09456 -0.02045 0.25775 1.17430 0.81405 0.75187 0.53746 0.96281 0.91534 0.76912 0.04884 0.09547 0.23467 1.17430 0.81405 0.75187 0.53746 0.96283 0.91532 0.76913 0.04889 0.09542 0.23467 1.17443 0.81429 0.79125 0.13504 0.85626 0.86693 0.78866 0.12644 0.04151 0.14388 1.17438 0.81398 0.75612 0.55562 0.93113 0.95258 0.73315 0.11412 0.04784 0.21825 1.17438 0.81398 0.75612 0.55562 0.93114 0.95257 0.73315 0.11416 0.04779 0.21825 1.17442 0.81405 0.75875 0.53711 0.92968 0.95052 0.72937 -0.03524 0.13821 0.23448 1.17442 0.81405 0.75875 0.53711 0.92968 0.95053 0.72938 -0.03526 0.13823 0.23448 1.17434 0.81414 0.75212 0.51762 0.94125 0.92149 0.77313 0.13241 -0.02532 0.24691 1.17434 0.81414 0.75212 0.51762 0.94124 0.92150 0.77313 0.13238 -0.02529 0.24691 1.17453 0.81379 0.80703 0.17774 0.81289 0.92874 0.74466 0.08742 0.12849 0.16417 1.17453 0.81379 0.80703 0.17774 0.81287 0.92877 0.74466 0.08740 0.12850 0.16417 0.46407 0.16445 0.46408 0.16445 0.50071 0.18506 0.50071 0.18505 0.51070 0.21068 0.51070 0.21068 0.51704 0.24785 0.51704 0.24785 0.51835 0.24413 0.51835 0.24413 0.46705 0.14415 0.46705 0.14415 0.0001 -1.1450 0.0000 1.1450 -101.1641 -110.1871 -130.8215 0.0019 -0.2124 0.0024 12.8935 3.8705 -16.7639 0.0019 -0.2124 0.0024 0.1606 -42.7900 -0.0025 0.0582 -12.7077 -0.0071 0.0692 -9.9232 -0.0081 0.0314 -8548.5649 -1871.1108 -132.1462 -0.5046 24.5711 -0.2630 0.0107 36.0954 -0.0432 -1415.8354 -1715.6173 -425.1281 0.0062 7.1107 -0.1526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1708999999998 AuxInfo=1/0/N:19,20,17,18,15,16,12,13,10,11,8,9,21,22,14,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,20)(19,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1,22.1/rA:34O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s9;s8;s9;s1s6s7;s10;s11;s12;s13;s15s17;s16s18;s2s4s10;s3s5s11;s6;s7;s12;s13;s15;s16;s17;s18;s19;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.544132 0.000000 6.544129 8.649329 0.000000 5.004103 2.307821 6.376420 0.000000 5.004109 6.376419 2.307821 4.085024 0.000000 2.368271 4.258036 6.175229 2.653824 4.060775 0.000000 2.368268 6.175217 4.258040 4.060759 2.653832 2.312608 0.000000 2.983128 3.752078 7.564953 2.966815 5.402005 1.405740 3.676059 0.000000 2.983119 7.564940 3.752079 5.401989 2.966818 3.676058 1.405739 4.988872 0.000000 4.412655 2.409293 8.188750 2.447246 5.909097 2.450856 4.731131 1.445436 6.117054 0.000000 4.412647 8.188740 2.409292 5.909084 2.447246 4.731133 2.450857 6.117056 1.445435 7.081578 0.000000 2.876960 4.875303 8.563442 4.386338 6.530596 2.487085 4.408826 1.425369 5.533524 2.467793 6.831561 0.000000 2.876944 8.563430 4.875302 6.530579 4.386341 4.408821 2.487084 5.533520 1.425369 6.831555 2.467793 5.730395 0.000000 1.267127 5.655459 5.655464 3.881939 3.881950 1.405886 1.405886 2.521579 2.521575 3.795213 3.795211 3.037119 3.037112 0.000000 5.385741 2.747841 9.611980 3.698510 7.331309 3.751456 6.062782 2.481000 7.422278 1.423277 8.455028 2.832400 8.014407 4.997169 0.000000 5.385728 9.611968 2.747837 7.331295 3.698507 6.062782 3.751456 7.422278 2.480999 8.455027 1.423277 8.014410 2.832399 4.997165 9.808800 0.000000 4.223323 5.020449 9.911537 5.159115 7.817272 3.758633 5.801266 2.454730 6.939100 2.824547 8.232495 1.405675 7.096666 4.440203 2.431166 9.419915 0.000000 4.223306 9.911524 5.020447 7.817256 5.159117 5.801261 3.758632 6.939096 2.454731 8.232490 2.824548 7.096665 1.405675 4.440196 9.419912 2.431166 8.443873 0.000000 5.323661 4.149844 10.396362 4.899610 8.180476 4.268477 6.520306 2.863468 7.785162 2.459890 8.969097 2.463371 8.140475 5.267858 1.402685 10.247502 1.418530 9.524552 0.000000 5.323645 10.396350 4.149840 8.180461 4.899610 6.520303 4.268476 7.785160 2.863468 8.969094 2.459890 8.140476 2.463370 5.267852 10.247500 1.402685 9.524554 1.418530 10.505237 0.000000 5.183065 1.396106 7.584603 1.273052 5.279144 2.868927 4.805265 2.535018 6.203439 1.470932 6.904121 3.823245 7.172039 4.261741 2.500661 8.323490 4.295311 8.526796 3.795228 9.050185 0.000000 5.183064 7.584598 1.396106 5.279139 1.273052 4.805275 2.868932 6.203450 2.535019 6.904129 1.470932 7.172051 3.823246 4.261746 8.323499 2.500658 8.526809 4.295311 9.050196 3.795227 6.425592 0.000000 3.280287 3.730093 5.681930 1.762574 3.432649 1.041112 2.448619 2.050761 3.847289 2.523045 4.626724 3.367350 4.848705 2.121440 3.941490 6.030637 4.505461 6.183309 4.750279 6.699068 2.356801 4.382023 0.000000 3.280285 5.681913 3.730104 3.432628 1.762587 2.448618 1.041112 3.847288 2.050764 4.626719 2.523051 4.848708 3.367351 2.121439 6.030633 3.941496 6.183310 4.505464 6.699067 4.750284 4.382009 2.356812 2.123934 0.000000 2.132754 5.853217 8.376022 5.060575 6.524080 2.718954 4.121995 2.169181 5.040925 3.452059 6.427108 1.090688 4.997277 2.720576 3.923073 7.490022 2.180889 6.308830 3.455847 7.452738 4.699167 6.982159 3.735832 4.771945 0.000000 2.132733 8.376005 5.853215 6.524058 5.060576 4.121983 2.718949 5.040915 2.169180 6.427096 3.452058 4.997272 1.090688 2.720563 7.490013 3.923072 6.308826 2.180890 7.452732 3.455848 6.982141 4.699166 4.771935 3.735829 4.150353 0.000000 6.418954 2.337763 10.178936 3.954425 7.873433 4.613123 6.893656 3.460246 8.281483 2.164474 9.221766 3.925292 8.968371 5.932974 1.093104 10.606469 3.432189 10.372753 2.176543 11.132933 2.681380 8.949984 4.612743 6.736322 5.015911 8.500232 0.000000 6.418942 10.178925 2.337756 7.873421 3.954421 6.893657 4.613122 8.281485 3.460244 9.221766 2.164473 8.968375 3.925291 5.932971 10.606470 1.093104 10.372758 3.432189 11.132936 2.176544 8.949976 2.681376 6.736327 4.612749 8.500242 5.015910 11.347191 0.000000 4.630749 6.086547 10.702269 6.237220 8.689192 4.641291 6.500859 3.439851 7.518636 3.920450 8.877869 2.158624 7.483355 5.101195 3.425019 9.980564 1.095918 8.766590 2.181339 9.943785 5.391229 9.307771 5.474567 6.999996 2.499064 6.590144 4.342597 10.978254 0.000000 4.630730 10.702255 6.086544 8.689175 6.237222 6.500851 4.641290 7.518629 3.439851 8.877861 3.920450 7.483350 2.158623 5.101187 9.980558 3.425020 8.766587 1.095918 9.943781 2.181339 9.307757 5.391228 6.999992 5.474569 6.590144 2.499066 10.978247 4.342597 8.959402 0.000000 6.329582 4.776503 11.483530 5.847470 9.257402 5.362736 7.610380 3.957716 8.863783 3.452076 10.060129 3.452626 9.174604 6.343369 2.172228 11.331136 2.188295 10.547737 1.094271 11.560911 4.671833 10.141211 5.824880 7.791607 4.359201 8.445888 2.517897 12.223458 2.519668 10.923136 0.000000 6.329565 11.483518 4.776498 9.257388 5.847469 7.610377 5.362736 8.863781 3.957716 10.060125 3.452077 9.174604 3.452626 6.343363 11.331134 2.172229 10.547738 2.188294 11.560911 1.094271 10.141201 4.671831 7.791608 5.824885 8.445893 4.359203 12.223455 2.517898 10.923140 2.519669 12.608685 0.000000 7.091249 0.994698 8.381290 2.344397 6.181070 4.737298 6.399948 4.478783 7.746354 3.252751 8.202656 5.707848 8.857953 6.087569 3.737619 9.618220 5.964847 10.158265 5.140275 10.513758 1.953021 7.434044 4.026399 5.763551 6.631716 8.787018 3.303917 10.088330 7.042136 11.015007 5.767195 11.585326 0.000000 7.091249 8.381296 0.994698 6.181079 2.344398 6.399964 4.737304 7.746371 4.478785 8.202672 3.252750 8.857970 5.707848 6.087577 9.618237 3.737615 10.158282 5.964845 10.513775 5.140271 7.434055 1.953021 5.763573 4.026412 8.787039 6.631715 10.088347 3.303909 11.015024 7.042135 11.585343 5.767190 8.007172 0.000000 0.5425052 0.1419559 0.1125147 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= 232 232 232 234 234 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10149 LenP2D= 32346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.01D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 232 232 232 232 234 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1062.71670269923 -1062.58477341997 0.131929279260 -1063.05527739237 -0.470503972405 -1063.11318483072 -0.057907438350 -1063.16973641729 -0.056551586571 -1063.17704247244 -0.007306055150 -1063.17767032702 -0.000627854575 -1063.17774106879 -0.000070741774 -1063.17775293859 -0.000011869803 -1063.17785554144 -0.000102602846 -1063.17785550857 0.000000032869 -1063.17785580934 -0.000000300770 -1063.17785594472 -0.000000135376 -1063.17785597024 -0.000000025524 -1063.17785597322 -0.000000002980 -1063.17785597328 -0.000000000058 -1063.17785597328 0.000000000003 -1063.17785597 17 1.059148935987e+03 -5.824195937908e+03 2.032807278460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.73493266e-05 -4.50477557e-01 -1.53300670e-05 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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000008562 0.067574917 -0.000007069 -0.026961889 -0.011718274 0.000187402 0.026964089 -0.011709096 -0.000197934 0.068122899 -0.025013080 -0.000478331 -0.068116381 -0.025029427 0.000498047 0.010036192 -0.005582172 -0.000068484 -0.010034065 -0.005586168 0.000066678 0.019626979 -0.007886218 -0.000138292 -0.019626705 -0.007891887 0.000145752 -0.003677204 -0.000344835 0.000023899 0.003676880 -0.000342010 -0.000022695 0.014491404 0.012773227 -0.000103222 -0.014496073 0.012768347 0.000106715 0.000009555 -0.069930613 0.000010053 -0.008530345 -0.011547196 0.000061858 0.008534406 -0.011544898 -0.000065274 -0.008631512 0.007094747 0.000061741 0.008632944 0.007097748 -0.000063435 -0.009208545 0.008438477 0.000063360 0.009205533 0.008442753 -0.000063813 -0.042161870 0.019495796 0.000296941 0.042155513 0.019503491 -0.000308082 -0.006264432 0.010926669 0.000045028 0.006262602 0.010928807 -0.000052548 -0.003681391 -0.006146660 0.000022266 0.003682322 -0.006145746 -0.000023126 0.002301468 0.000825149 -0.000018686 -0.002301295 0.000824943 0.000019270 0.000544909 0.002145119 -0.000003942 -0.000545842 0.002144554 0.000004251 -0.004510178 0.000833639 0.000032040 0.004510195 0.000834689 -0.000032710 0.003132695 0.006884488 -0.000022109 -0.003134298 0.006880719 0.000024449 0.069930613 0.017017361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1063.19568504855 -1063.19570431145 -0.000019262898 -1063.19570437312 -0.000000061673 -1063.19570437129 0.000000001832 -1063.19570443534 -0.000000064051 -1063.19570443859 -0.000000003256 -1063.19570443877 -0.000000000177 -1063.19570443877 -0.000000000004 -1063.19570444 8 1.058280545871e+03 -5.813967042917e+03 2.028162191020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821503 -18.821502 -18.779479 -18.779476 -18.746155 -14.041189 -14.041180 -10.051274 -10.051268 -10.043820 -9.976383 -9.976382 -9.938209 -9.938203 -9.922520 -9.922518 -9.922031 -9.922028 -9.913857 -9.913856 -9.908899 -9.908897 -1.029399 -1.029345 -0.975092 -0.946439 -0.946167 -0.880318 -0.864286 -0.792050 -0.780649 -0.714421 -0.712348 -0.700606 -0.675378 -0.627268 -0.611442 -0.596861 -0.580148 -0.561332 -0.542411 -0.532659 -0.505388 -0.493141 -0.486603 -0.475135 -0.459786 -0.438366 -0.436979 -0.419359 -0.418384 -0.412466 -0.410498 -0.410133 -0.400852 -0.398373 -0.390515 -0.389308 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2017-11-28T06:29:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.262243 -0.440450 -0.440451 -0.280781 -0.280781 -0.531747 -0.531748 0.331888 0.331886 0.015791 0.015794 -0.303942 -0.303941 0.261307 -0.297157 -0.297156 -0.231346 -0.231346 -0.248089 -0.248091 0.160538 0.160536 0.371479 0.371477 0.314231 0.314232 0.278616 0.278618 0.235114 0.235114 0.237517 0.237517 0.388807 0.388806 0.00000 -14.04119 -14.04118 -10.05127 -10.05127 -10.04382 -9.97638 -9.97638 -9.93821 -9.93820 -9.92252 -9.92252 -9.92203 -9.92203 -9.91386 -9.91386 -9.90890 -9.90890 -1.02940 -1.02935 -0.97509 -0.94644 -0.94617 -0.88032 -0.86429 -0.79205 -0.78065 -0.71442 -0.71235 -0.70061 -0.67538 -0.62727 -0.61144 -0.59686 -0.58015 -0.56133 -0.54241 -0.53266 -0.50539 -0.49314 -0.48660 -0.47514 -0.45979 -0.43837 -0.43698 -0.41936 -0.41838 -0.41247 -0.41050 -0.41013 -0.40085 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-0.000000183 0.000067649 0.000075788 -0.000000121 -0.000015907 0.000002671 -0.000098241 0.000008719 -0.000002784 -0.000099561 -0.000003938 -0.000069472 -0.000000675 0.000006451 0.000070094 -0.000000733 -0.000003507 -0.000008072 0.000061893 0.000040780 0.000008268 0.000062061 -0.000009871 0.000007655 -0.000008030 -0.000003100 -0.000007165 -0.000007677 0.000001127 -0.000000206 0.000236770 0.000016203 0.000008220 0.000035201 0.000008873 -0.000008208 0.000035251 -0.000002117 0.000023320 0.000025811 -0.000000320 -0.000023168 0.000025656 0.000000969 -0.000003462 -0.000053135 -0.000004550 0.000003429 -0.000053118 0.000000853 0.000047321 -0.000102908 -0.000157421 -0.000048600 -0.000102653 0.000041624 -0.000012355 0.000079625 -0.000015622 0.000012278 0.000080261 -0.000002008 -0.000035368 -0.000004276 -0.000000620 0.000035718 -0.000004425 -0.000000088 -0.000003845 -0.000006230 0.000000043 0.000003816 -0.000006275 0.000000226 -0.000008502 -0.000005486 0.000000855 0.000008558 -0.000005530 -0.000000351 -0.000003802 0.000002671 -0.000001407 0.000003838 0.000002605 0.000000784 -0.000026512 0.000000746 0.000002113 0.000026477 0.000000735 -0.000000829 288.1708999999998 AuxInfo=1/0/N:19,20,17,18,15,16,12,13,10,11,8,9,21,22,14,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,20)(19,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1,22.1/rA:34O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s9;s8;s9;s1s6s7;s10;s11;s12;s13;s15s17;s16s18;s2s4s10;s3s5s11;s6;s7;s12;s13;s15;s16;s17;s18;s19;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000219211 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H12N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.1708999999998 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,12,13,10,11,8,9,21,22,14,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,20)(19,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1,22.1/rA:34O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s9;s8;s9;s1s6s7;s10;s11;s12;s13;s15s17;s16s18;s2s4s10;s3s5s11;s6;s7;s12;s13;s15;s16;s17;s18;s19;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18301.inp" -scrdir="/scratch/" chk=000219211-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 000219211 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000048 0.018288 0.005369 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.420480e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1664.3286155414 244 576 244 78 78 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1708999999998 AuxInfo=1/0/N:19,20,17,18,15,16,12,13,10,11,8,9,21,22,14,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,20)(19,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1,22.1/rA:34O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s9;s8;s9;s1s6s7;s10;s11;s12;s13;s15s17;s16s18;s2s4s10;s3s5s11;s6;s7;s12;s13;s15;s16;s17;s18;s19;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.544132 0.000000 6.544129 8.649328 0.000000 5.004103 2.307821 6.376419 0.000000 5.004109 6.376419 2.307820 4.085024 0.000000 2.368271 4.258035 6.175228 2.653824 4.060776 0.000000 2.368268 6.175217 4.258040 4.060759 2.653832 2.312608 0.000000 2.983128 3.752079 7.564952 2.966816 5.402005 1.405740 3.676059 0.000000 2.983119 7.564940 3.752079 5.401988 2.966817 3.676057 1.405739 4.988871 0.000000 4.412655 2.409293 8.188750 2.447247 5.909097 2.450856 4.731131 1.445436 6.117053 0.000000 4.412647 8.188739 2.409291 5.909083 2.447245 4.731133 2.450858 6.117056 1.445436 7.081578 0.000000 2.876960 4.875303 8.563442 4.386338 6.530596 2.487085 4.408826 1.425368 5.533524 2.467792 6.831561 0.000000 2.876944 8.563429 4.875303 6.530579 4.386341 4.408821 2.487084 5.533520 1.425369 6.831555 2.467794 5.730395 0.000000 1.267127 5.655459 5.655464 3.881939 3.881950 1.405886 1.405886 2.521578 2.521575 3.795212 3.795212 3.037119 3.037112 0.000000 5.385741 2.747841 9.611979 3.698510 7.331309 3.751456 6.062782 2.481001 7.422277 1.423277 8.455028 2.832400 8.014406 4.997169 0.000000 5.385728 9.611968 2.747837 7.331295 3.698507 6.062782 3.751456 7.422278 2.481000 8.455027 1.423277 8.014410 2.832400 4.997166 9.808800 0.000000 4.223323 5.020449 9.911536 5.159115 7.817272 3.758633 5.801266 2.454730 6.939100 2.824546 8.232495 1.405675 7.096665 4.440203 2.431166 9.419915 0.000000 4.223306 9.911524 5.020447 7.817255 5.159116 5.801261 3.758632 6.939095 2.454731 8.232489 2.824548 7.096664 1.405675 4.440196 9.419911 2.431166 8.443873 0.000000 5.323661 4.149844 10.396362 4.899611 8.180476 4.268477 6.520306 2.863469 7.785162 2.459890 8.969098 2.463371 8.140475 5.267858 1.402684 10.247502 1.418530 9.524552 0.000000 5.323646 10.396350 4.149840 8.180461 4.899609 6.520304 4.268477 7.785160 2.863469 8.969094 2.459891 8.140476 2.463371 5.267853 10.247500 1.402684 9.524554 1.418530 10.505238 0.000000 5.183065 1.396106 7.584603 1.273052 5.279144 2.868927 4.805265 2.535018 6.203438 1.470933 6.904121 3.823245 7.172039 4.261741 2.500661 8.323490 4.295311 8.526796 3.795229 9.050186 0.000000 5.183064 7.584598 1.396106 5.279138 1.273051 4.805275 2.868932 6.203449 2.535019 6.904129 1.470931 7.172051 3.823247 4.261746 8.323499 2.500658 8.526808 4.295311 9.050196 3.795227 6.425591 0.000000 3.280287 3.730092 5.681930 1.762574 3.432650 1.041111 2.448619 2.050761 3.847289 2.523045 4.626724 3.367349 4.848705 2.121440 3.941490 6.030637 4.505460 6.183309 4.750279 6.699069 2.356800 4.382023 0.000000 3.280285 5.681913 3.730104 3.432628 1.762586 2.448618 1.041112 3.847288 2.050763 4.626719 2.523051 4.848708 3.367351 2.121440 6.030633 3.941496 6.183310 4.505464 6.699068 4.750284 4.382009 2.356811 2.123935 0.000000 2.132754 5.853216 8.376022 5.060575 6.524080 2.718954 4.121995 2.169181 5.040925 3.452059 6.427108 1.090688 4.997277 2.720575 3.923072 7.490022 2.180888 6.308830 3.455847 7.452739 4.699167 6.982159 3.735832 4.771945 0.000000 2.132733 8.376005 5.853215 6.524058 5.060576 4.121983 2.718948 5.040914 2.169180 6.427096 3.452059 4.997272 1.090688 2.720564 7.490013 3.923072 6.308826 2.180890 7.452732 3.455848 6.982141 4.699166 4.771935 3.735829 4.150354 0.000000 6.418954 2.337764 10.178936 3.954426 7.873434 4.613123 6.893656 3.460246 8.281483 2.164475 9.221766 3.925292 8.968371 5.932974 1.093104 10.606470 3.432189 10.372753 2.176543 11.132934 2.681381 8.949984 4.612743 6.736323 5.015911 8.500233 0.000000 6.418942 10.178924 2.337756 7.873421 3.954420 6.893657 4.613122 8.281484 3.460244 9.221765 2.164473 8.968375 3.925292 5.932971 10.606470 1.093104 10.372757 3.432189 11.132935 2.176543 8.949976 2.681375 6.736327 4.612748 8.500242 5.015910 11.347191 0.000000 4.630749 6.086547 10.702268 6.237220 8.689192 4.641291 6.500857 3.439850 7.518635 3.920449 8.877869 2.158623 7.483354 5.101195 3.425019 9.980564 1.095918 8.766590 2.181339 9.943785 5.391229 9.307771 5.474566 6.999996 2.499063 6.590144 4.342597 10.978253 0.000000 4.630731 10.702255 6.086545 8.689175 6.237222 6.500851 4.641290 7.518629 3.439852 8.877861 3.920451 7.483351 2.158623 5.101188 9.980558 3.425020 8.766588 1.095918 9.943782 2.181339 9.307758 5.391229 6.999993 5.474569 6.590144 2.499066 10.978248 4.342598 8.959401 0.000000 6.329582 4.776503 11.483530 5.847471 9.257403 5.362737 7.610380 3.957716 8.863783 3.452077 10.060130 3.452627 9.174604 6.343369 2.172229 11.331136 2.188295 10.547737 1.094272 11.560912 4.671834 10.141212 5.824880 7.791608 4.359201 8.445888 2.517897 12.223458 2.519668 10.923137 0.000000 6.329566 11.483518 4.776498 9.257388 5.847469 7.610378 5.362736 8.863781 3.957716 10.060126 3.452077 9.174605 3.452627 6.343364 11.331134 2.172228 10.547738 2.188295 11.560911 1.094271 10.141201 4.671831 7.791609 5.824885 8.445893 4.359203 12.223456 2.517898 10.923140 2.519669 12.608686 0.000000 7.091249 0.994698 8.381290 2.344397 6.181071 4.737297 6.399948 4.478784 7.746354 3.252751 8.202656 5.707847 8.857953 6.087568 3.737619 9.618220 5.964846 10.158264 5.140275 10.513759 1.953021 7.434044 4.026398 5.763551 6.631715 8.787018 3.303917 10.088329 7.042136 11.015007 5.767196 11.585326 0.000000 7.091250 8.381295 0.994699 6.181078 2.344398 6.399964 4.737305 7.746371 4.478785 8.202672 3.252750 8.857970 5.707849 6.087577 9.618237 3.737616 10.158281 5.964845 10.513775 5.140272 7.434055 1.953022 5.763573 4.026412 8.787039 6.631715 10.088347 3.303910 11.015023 7.042135 11.585343 5.767190 8.007171 0.000000 C15H12N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1708999999998 AuxInfo=1/0/N:19,20,17,18,15,16,12,13,10,11,8,9,21,22,14,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,20)(19,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1,22.1/rA:34O1OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s9;s8;s9;s1s6s7;s10;s11;s12;s13;s15s17;s16s18;s2s4s10;s3s5s11;s6;s7;s12;s13;s15;s16;s17;s18;s19;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5425052 0.1419559 0.1125147 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= 12246 NPrTT= 64044 LenC2= 10149 LenP2D= 32346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.01D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 232 232 232 232 234 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1062.73874418246 -1062.52654707157 0.212197110895 -1063.05078707416 -0.524240002594 -1063.14033035693 -0.089543282772 -1063.18518784381 -0.044857486881 -1063.19402730610 -0.008839462289 -1063.19556685075 -0.001539544641 -1063.19571287329 -0.000146022546 -1063.19572199476 -0.000009121470 -1063.19570406048 0.000017934279 -1063.19570379877 0.000000261709 -1063.19570433012 -0.000000531349 -1063.19570444785 -0.000000117723 -1063.19570448984 -0.000000041996 -1063.19570449300 -0.000000003160 -1063.19570449306 -0.000000000055 -1063.19570449310 -0.000000000046 -1063.19570449309 0.000000000010 -1063.19570449 18 1.058280546634e+03 -5.813967060378e+03 2.028162193710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084256. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 9.23D+02 1.97D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.84D+02 3.50D+00. 102 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.24D+00 1.39D-01. 102 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.07D-03 3.81D-03. 89 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.97D-07 4.73D-05. 22 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.67D-11 3.95D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 3.43D-15 5.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 521 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.847 0.000 242.886 -0.104 0.001 74.372 632.142 0.000 535.430 -0.233 0.006 110.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2714.800S 2017-11-28T06:41:18.000+01:00 -18.82150 -18.82150 -18.77948 -18.77948 -18.74615 -14.04119 -14.04118 -10.05127 -10.05127 -10.04382 -9.97638 -9.97638 -9.93821 -9.93820 -9.92252 -9.92252 -9.92203 -9.92203 -9.91386 -9.91386 -9.90890 -9.90890 -1.02940 -1.02935 -0.97509 -0.94644 -0.94617 -0.88032 -0.86429 -0.79205 -0.78065 -0.71442 -0.71235 -0.70061 -0.67538 -0.62727 -0.61144 -0.59686 -0.58015 -0.56133 -0.54241 -0.53266 -0.50539 -0.49314 -0.48660 -0.47514 -0.45979 -0.43837 -0.43698 -0.41936 -0.41838 -0.41247 -0.41050 -0.41013 -0.40085 -0.39837 -0.39051 -0.38931 -0.36852 -0.35416 -0.35376 -0.35114 -0.33624 -0.33458 -0.33442 -0.32314 -0.31794 -0.29503 -0.28862 -0.28466 -0.27352 -0.25505 -0.25072 -0.24358 -0.24316 -0.21966 -0.21602 -0.19820 -0.10264 -0.09501 -0.05680 -0.03562 -0.00517 -0.00478 0.01234 0.03109 0.03149 0.08132 0.09133 0.10054 0.10573 0.10884 0.12188 0.12751 0.12885 0.13133 0.14011 0.14341 0.14874 0.16163 0.16425 0.17398 0.18255 0.19640 0.20422 0.20445 0.20728 0.22112 0.22663 0.23460 0.24842 0.24907 0.25652 0.26173 0.26517 0.27149 0.27270 0.28036 0.28405 0.28829 0.29117 0.30149 0.30977 0.32762 0.33399 0.33482 0.34208 0.35095 0.35170 0.35233 0.36312 0.36439 0.36791 0.36872 0.38087 0.38715 0.38716 0.39334 0.39387 0.39966 0.40081 0.40419 0.41148 0.42187 0.42282 0.42357 0.43946 0.44628 0.45755 0.46439 0.47327 0.49178 0.49868 0.51062 0.51333 0.52141 0.53609 0.54442 0.57105 0.58134 0.58695 0.59086 0.60908 0.61385 0.61629 0.61812 0.62218 0.64653 0.65172 0.67208 0.67444 0.68460 0.68899 0.70908 0.71056 0.73397 0.76062 0.77260 0.77572 0.78298 0.79424 0.80222 0.81981 0.83305 0.87650 0.89839 0.91128 0.92816 0.93274 0.93379 0.94493 0.96209 0.96769 0.99146 1.00701 1.00998 1.02104 1.02337 1.04455 1.05270 1.09836 1.10885 1.12568 1.14162 1.16357 1.16930 1.18257 1.19663 1.26078 1.30432 1.31952 1.34077 1.38331 1.40247 1.46360 1.49470 1.52650 1.57671 1.66865 1.70248 1.74356 1.74770 22.23792 22.29880 22.40350 22.48249 22.48735 22.56511 22.56731 22.57939 22.58174 22.66216 22.66285 22.67731 22.68119 22.76243 22.76741 31.47869 31.54587 41.44983 41.45967 41.52483 41.54479 41.55460 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.290990 -0.431080 -0.431081 -0.315166 -0.315165 -0.509023 -0.509022 0.343974 0.343971 0.032919 0.032920 -0.317714 -0.317713 0.228779 -0.298224 -0.298224 -0.215286 -0.215287 -0.248207 -0.248207 0.159738 0.159738 0.380901 0.380902 0.314959 0.314960 0.275800 0.275800 0.232536 0.232536 0.235328 0.235328 0.389649 0.389649 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O N N C C C C C C C C C C C C C C C -0.290990 -0.041431 -0.041432 -0.315166 -0.315165 -0.128121 -0.128121 0.343974 0.343971 0.032919 0.032920 -0.002754 -0.002752 0.228779 -0.022424 -0.022424 0.017250 0.017248 -0.012878 -0.012879 0.159738 0.159738 0.00000 1.95543343e-05 5.85754534e-01 3.16470498e-04 3.53847359e+02 3.20895609e-05 2.42885603e+02 -1.04389503e-01 1.43534559e-03 7.43721191e+01 -0.0010 -0.0008 -0.0007 3.7232 8.3523 10.4843 19.8572 35.6773 56.4186 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5349 35.4905 56.4186 71.0733 71.7257 113.1995 122.8761 145.7347 146.7695 160.4419 178.3262 256.0815 266.6339 273.6723 284.8483 328.2812 337.9711 392.8715 418.3442 421.1065 422.2759 488.7379 516.7066 525.2915 528.2694 542.1949 580.8845 582.6102 603.2367 606.9665 629.7618 685.6884 686.7592 711.1686 711.4021 752.7495 753.6495 762.1101 786.6575 786.8539 789.4399 820.8163 839.6715 883.0255 902.7870 904.3003 936.7314 981.6661 982.0083 998.4102 1009.6828 1010.8645 1014.2626 1022.4930 1042.5442 1045.0672 1110.3534 1121.1051 1163.7003 1165.8084 1177.6911 1178.9974 1211.2003 1244.1245 1254.4623 1303.0332 1321.3803 1328.0244 1335.5947 1389.7468 1390.0231 1438.3023 1442.2801 1464.9712 1465.8284 1514.7935 1529.9935 1581.5501 1584.4495 1595.7870 1595.8094 1630.9697 1638.0915 1682.6784 3137.6170 3137.6699 3159.1638 3159.2085 3181.7176 3181.7556 3187.4652 3197.3293 3197.3710 3211.7144 3530.9376 3531.2056 6.6712 6.5849 7.4035 9.0594 10.6539 4.5672 5.7911 7.8318 6.5353 6.0431 6.5535 4.9577 5.6107 7.3879 5.0286 8.0032 12.6201 10.2159 8.6389 3.1728 3.2056 7.0412 6.3833 3.1608 3.2912 7.4701 1.2009 1.2038 5.1866 5.0729 6.5739 4.3479 4.4294 8.8173 5.5290 2.4559 5.6893 2.6557 6.0433 1.5400 1.7235 6.2373 1.2621 6.3430 1.3985 1.3848 1.1272 1.3624 1.3620 6.5264 1.3159 1.3118 5.3761 5.9214 2.2225 2.0840 1.8977 1.7133 1.6358 1.6012 1.1542 1.1137 3.0201 1.7233 1.6946 1.9229 2.0872 2.8230 2.7775 9.2204 9.2525 2.6010 2.6263 2.7879 2.6926 2.8252 3.4495 6.9509 6.8315 5.5668 3.1639 7.6036 3.6297 1.8533 1.0877 1.0877 1.0922 1.0921 1.0969 1.0969 1.0839 1.0946 1.0947 1.0825 1.0641 1.0641 0.0015 0.0049 0.0139 0.0270 0.0323 0.0345 0.0515 0.0980 0.0829 0.0917 0.1228 0.1916 0.2350 0.3260 0.2404 0.5082 0.8493 0.9290 0.8908 0.3315 0.3368 0.9909 1.0041 0.5139 0.5412 1.2939 0.2387 0.2407 1.1120 1.1011 1.5361 1.2044 1.2308 2.6274 1.6487 0.8199 1.9039 0.9088 2.2034 0.5618 0.6328 2.4759 0.5243 2.9140 0.6716 0.6672 0.5828 0.7736 0.7739 3.8331 0.7904 0.7898 3.2585 3.6475 1.4233 1.3410 1.3785 1.2687 1.3051 1.2822 0.9432 0.9121 2.6104 1.5716 1.5712 1.9237 2.1472 2.9334 2.9191 10.4923 10.5331 3.1703 3.2189 3.5252 3.4087 3.8196 4.7576 10.2436 10.1047 8.3523 4.7471 11.9168 5.7384 3.0916 6.3089 6.3092 6.4222 6.4223 6.5423 6.5427 6.4883 6.5932 6.5935 6.5790 7.8165 7.8178 0.0000 1.8277 0.6483 0.0000 1.1761 0.0000 3.2368 11.3836 0.1426 0.0000 0.1038 7.1483 5.0209 0.3735 0.0000 4.2115 0.2191 0.0636 7.8696 0.0000 25.7375 40.8800 3.6945 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