Gaussian 09 GINC-KIMIK2031 CBGUSER 000249676 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.16539999999986 0 1 AuxInfo=1/0/N:19,16,17,12,15,13,9,10,18,11,6,5,8,7,14,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:30OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s7;s4s10;s6;s9s11;s1s2s8;s8;s12;s15s16;s3s4;s18;s9;s10;s12;s13;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31251.inp" -scrdir="/scratch/" chk=000249676.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 000249676 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 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 15 15 16 16 17 18 19 19 19 7 14 14 18 11 18 27 6 7 9 8 12 10 14 15 13 20 11 21 13 16 22 23 17 24 17 25 26 19 28 29 30 1.3712 1.4291 1.2015 1.2093 1.4216 1.4257 1.0231 1.455 1.4124 1.4122 1.4121 1.4121 1.4027 1.464 1.4107 1.3837 1.0932 1.3957 1.0985 1.4252 1.3895 1.089 1.0864 1.3882 1.0944 1.4066 1.0914 1.0885 1.5017 1.0984 1.1049 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 11 18 6 6 7 5 5 8 1 1 5 6 6 14 5 5 13 7 7 11 4 4 10 6 6 16 9 9 11 1 1 2 8 8 17 12 12 17 15 15 16 3 3 4 18 18 18 28 28 29 1 4 4 4 5 5 5 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 19 19 19 14 18 27 27 7 9 9 8 12 12 5 10 10 14 15 15 13 20 20 11 21 21 10 13 13 16 22 22 11 23 23 2 8 8 17 24 24 17 25 25 16 26 26 4 19 19 28 29 30 29 30 30 121.3207 126.1276 115.7486 118.1239 119.1761 123.8829 116.941 118.4793 122.8121 118.7086 122.2946 114.5709 123.1346 121.4027 120.3895 118.2078 121.4987 118.9355 119.5658 118.1781 119.5021 122.3199 122.7145 117.0318 120.2537 120.3624 119.6443 119.9932 119.994 119.7598 120.2462 112.4244 117.3267 130.2489 120.1252 118.9972 120.8776 120.7212 119.9 119.3788 119.6931 120.4032 119.9037 122.2554 124.512 113.2326 112.7319 109.6357 112.7313 106.6193 108.1478 106.6185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 7 7 18 18 27 27 11 11 27 27 7 7 9 9 6 6 9 9 6 6 7 7 5 5 12 12 5 5 8 8 1 1 5 5 6 6 15 15 6 6 14 14 5 5 20 20 7 7 21 21 4 4 10 10 6 6 22 22 8 8 24 24 12 12 25 25 3 3 3 4 4 4 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 7 7 14 14 11 11 11 11 18 18 18 18 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 5 10 2 8 10 13 10 13 3 19 3 19 8 12 8 12 1 10 1 10 13 20 13 20 14 15 14 15 16 22 16 22 11 21 11 21 1 2 1 2 17 24 17 24 11 23 11 23 4 13 4 13 9 23 9 23 17 25 17 25 16 26 16 26 15 26 15 26 28 29 30 28 29 30 -0.0011 179.9988 -179.9977 0.0015 0.0022 -179.998 -179.9967 0.0032 0.0011 -179.998 179.9999 0.0008 0.0013 -179.9987 -179.9985 0.0015 -0.0003 179.9998 179.9995 -0.0005 179.9999 -0.0001 0.0001 -179.9999 -0.0008 179.9993 179.9991 -0.0007 -179.9995 0.0006 0.0005 -179.9994 -179.9994 0.001 0.0005 -179.9991 -0.0005 179.9985 179.9993 -0.0017 0.0004 -179.9997 -179.9994 0.0004 0.0002 -179.9999 -179.9998 0.0001 179.9996 -0.0002 -0.0008 179.9993 -180.0 0.0001 -0.0001 -180.0 0.0 -179.9999 179.9999 0.0 0.0 180.0 -179.9998 0.0002 -0.0002 179.9998 179.9997 -0.0003 118.6078 0.0057 -118.5951 -61.3931 -179.9953 61.4039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 180 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= 9316 NPrTT= 48637 LenC2= 8087 LenP2D= 26714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.98D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00744 0.00988 0.01261 0.01352 0.01379 0.01405 0.01434 0.01636 0.01736 0.01741 0.01801 0.01820 0.01906 0.01925 0.02001 0.02027 0.02036 0.02046 0.02089 0.02102 0.02110 0.02114 0.02130 0.02154 0.02170 0.07153 0.07500 0.13279 0.15635 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16015 0.16029 0.18486 0.22001 0.22508 0.22602 0.23149 0.23676 0.24643 0.24764 0.24907 0.25000 0.25000 0.25241 0.27400 0.31425 0.31869 0.33163 0.33567 0.33859 0.33888 0.34319 0.34457 0.34656 0.34907 0.34993 0.35198 0.36051 0.36311 0.37606 0.38873 0.39530 0.40977 0.41307 0.41691 0.43128 0.43434 0.43847 0.44196 0.45059 0.45266 0.46282 0.47565 0.48329 0.49562 0.52788 0.86132 1.04626 RFO step: Lambda=-4.33672470D-06. 1 2 0.00073506 0.00000065 0.00000068 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.65908 2.71427 2.35398 2.38729 2.67999 2.65175 1.93330 2.77253 2.68956 2.68872 2.70582 2.69052 2.66012 2.79568 2.68334 2.64426 2.06740 2.67107 2.06061 2.69868 2.65561 2.06786 2.07300 2.65327 2.06861 2.68373 2.07038 2.06849 2.88899 2.08989 2.07657 2.08989 2.13132 2.24620 2.01332 2.02366 2.07593 2.17492 2.03234 2.07430 2.15116 2.05772 2.12556 2.00371 2.15391 2.12655 2.10826 2.04837 2.12168 2.09169 2.06981 2.07022 2.09815 2.11481 2.14910 2.04890 2.08519 2.11137 2.09480 2.07701 2.10303 2.08914 2.09102 2.04243 2.03270 2.20805 2.09985 2.06079 2.12255 2.10551 2.08689 2.09078 2.08366 2.10080 2.09872 2.15303 2.14708 1.98308 1.94202 1.89383 1.94202 1.89839 1.88834 1.89838 0.00002 -3.14158 -3.14153 -0.00004 0.00000 -3.14159 -3.14159 0.00001 -0.00007 -3.14156 3.14153 0.00003 -0.00002 3.14156 3.14159 -0.00001 0.00002 -3.14157 -3.14159 0.00001 3.14158 -0.00003 0.00000 3.14158 -0.00001 3.14158 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14158 3.14159 -0.00001 -0.00001 3.14157 0.00004 3.14151 -3.14155 -0.00008 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14158 -3.14158 0.00000 -3.14158 0.00001 0.00002 -3.14158 3.14159 0.00000 0.00000 -3.14158 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00001 2.08808 0.00010 -2.08787 -1.05361 -3.14159 1.05363 0.00035 -0.00087 -0.00016 -0.00080 0.00034 0.00026 -0.00004 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-0.00044 0.00114 -0.00013 0.00018 0.00010 0.00025 0.00000 -0.00006 0.00013 -0.00009 -0.00021 0.00027 -0.00012 -0.00022 0.00001 0.00001 -0.00081 -0.00007 0.00031 -0.00007 0.00058 -0.00027 -0.00077 0.00104 0.00038 -0.00017 -0.00021 -0.00051 -0.00023 0.00075 -0.00071 0.00008 0.00063 -0.00027 -0.00045 0.00072 0.00004 -0.00037 0.00032 -0.00050 0.00085 -0.00035 -0.00005 -0.00019 0.00024 -0.00048 0.00026 0.00022 -0.00019 -0.00031 0.00050 0.00140 0.00052 -0.00192 -0.00006 0.00014 -0.00008 -0.00005 0.00018 -0.00014 0.00029 -0.00002 -0.00027 -0.00002 -0.00046 0.00048 0.00146 -0.00065 0.00145 -0.00093 -0.00051 -0.00092 -0.00005 -0.00006 -0.00029 0.00016 0.00002 0.00002 -0.00001 -0.00001 0.00020 -0.00021 0.00024 -0.00018 0.00003 0.00006 -0.00001 0.00002 -0.00005 -0.00003 -0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00008 0.00006 0.00005 0.00003 -0.00004 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00017 0.00032 -0.00015 0.00034 -0.00003 0.00000 -0.00005 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00088 -0.00021 0.00046 -0.00047 0.00020 0.00088 2.66048 2.71045 2.35386 2.38664 2.68103 2.65192 1.93323 2.77309 2.68921 2.68859 2.70572 2.69050 2.65968 2.79682 2.68321 2.64444 2.06750 2.67131 2.06061 2.69862 2.65575 2.06777 2.07279 2.65354 2.06849 2.68351 2.07039 2.06850 2.88818 2.08982 2.07687 2.08982 2.13189 2.24594 2.01256 2.02469 2.07631 2.17475 2.03212 2.07379 2.15093 2.05847 2.12486 2.00379 2.15454 2.12629 2.10781 2.04909 2.12172 2.09133 2.07014 2.06972 2.09901 2.11446 2.14905 2.04871 2.08542 2.11089 2.09507 2.07723 2.10284 2.08882 2.09152 2.04383 2.03323 2.20613 2.09979 2.06093 2.12247 2.10547 2.08707 2.09065 2.08396 2.10078 2.09844 2.15301 2.14662 1.98356 1.94349 1.89319 1.94347 1.89746 1.88783 1.89746 -0.00004 3.14154 3.14137 0.00011 0.00003 -3.14156 3.14158 0.00000 0.00014 3.14141 -3.14142 -0.00015 0.00001 -3.14156 3.14158 0.00001 -0.00003 3.14158 3.14158 0.00001 -3.14158 0.00000 -0.00001 3.14157 0.00007 -3.14154 -3.14154 0.00003 3.14155 -0.00003 -0.00002 3.14158 -3.14158 -0.00001 0.00000 3.14157 -0.00013 -3.14135 3.14148 0.00026 -0.00002 -3.14159 3.14155 -0.00002 0.00001 3.14158 -3.14157 0.00001 -3.14159 0.00000 0.00003 -3.14157 3.14159 0.00001 0.00000 -3.14158 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14158 3.14157 -0.00002 0.00001 -3.14159 -3.14159 0.00000 2.08720 -0.00011 -2.08740 -1.05408 -3.14139 1.05451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000874 0.000126 0.004219 0.000735 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.240986e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 15 15 16 16 17 18 19 19 19 7 14 14 18 11 18 27 6 7 9 8 12 10 14 15 13 20 11 21 13 16 22 23 17 24 17 25 26 19 28 29 30 1.4071 1.4363 1.2457 1.2633 1.4182 1.4032 1.0231 1.4672 1.4233 1.4228 1.4319 1.4238 1.4077 1.4794 1.42 1.3993 1.094 1.4135 1.0904 1.4281 1.4053 1.0943 1.097 1.404 1.0947 1.4202 1.0956 1.0946 1.5288 1.1059 1.0989 1.1059 -DE/DX = 0.0004|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 11 11 18 6 6 7 5 5 8 1 1 5 6 6 14 5 5 13 7 7 11 4 4 10 6 6 16 9 9 11 1 1 2 8 8 17 12 12 17 15 15 16 3 3 4 18 18 18 28 28 29 1 4 4 4 5 5 5 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 19 19 19 14 18 27 27 7 9 9 8 12 12 5 10 10 14 15 15 13 20 20 11 21 21 10 13 13 16 22 22 11 23 23 2 8 8 17 24 24 17 25 25 16 26 26 4 19 19 28 29 30 29 30 30 122.1155 128.6981 115.355 115.9469 118.942 124.6137 116.4443 118.8488 123.2526 117.8987 121.7859 114.804 123.4101 121.8426 120.7943 117.3631 121.5631 119.8453 118.5917 118.6151 120.2154 121.1695 123.1344 117.3932 119.4724 120.9725 120.0234 119.0041 120.495 119.6986 119.8064 117.0227 116.4653 126.5119 120.3124 118.0746 121.613 120.6371 119.57 119.793 119.385 120.3672 120.2477 123.3595 123.0183 113.6221 111.2697 108.5086 111.2695 108.7697 108.1939 108.7693 -DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 14 14 7 7 18 18 27 27 11 11 27 27 7 7 9 9 6 6 9 9 6 6 7 7 5 5 12 12 5 5 8 8 1 1 5 5 6 6 15 15 6 6 14 14 5 5 20 20 7 7 21 21 4 4 10 10 6 6 22 22 8 8 24 24 12 12 25 25 3 3 3 4 4 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 7 7 14 14 11 11 11 11 18 18 18 18 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 5 10 2 8 10 13 10 13 3 19 3 19 8 12 8 12 1 10 1 10 13 20 13 20 14 15 14 15 16 22 16 22 11 21 11 21 1 2 1 2 17 24 17 24 11 23 11 23 4 13 4 13 9 23 9 23 17 25 17 25 16 26 16 26 15 26 15 26 28 29 30 28 29 0.0009 180.0006 180.0036 -0.0023 0.0001 -179.9996 180.0001 0.0003 -0.0038 180.0018 -180.0038 0.0018 -0.0012 -180.0018 179.9997 -0.0008 0.0009 180.0013 180.0001 0.0005 -180.001 -0.0017 -0.0001 179.9992 -0.0003 -180.0005 -179.9998 0.0001 180.0003 0.0001 -0.0002 179.9995 -180.0002 -0.0009 -0.0006 179.9988 0.002 -180.0046 180.0022 -0.0044 0.0003 -179.9996 180.0001 0.0002 -0.0001 179.9994 -179.9994 0.0001 -179.9994 0.0004 0.0012 -179.999 179.9997 0.0002 0.0 -179.9995 0.0001 -180.0001 180.0003 0.0001 -0.0004 -180.0003 179.9995 -0.0004 0.0003 -179.9998 -179.9996 0.0003 119.6381 0.0058 -119.626 -60.3674 -179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.16539999999986 AuxInfo=1/0/N:19,16,17,12,15,13,9,10,18,11,6,5,8,7,14,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:30OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s7;s4s10;s6;s9s11;s1s2s8;s8;s12;s15s16;s3s4;s18;s9;s10;s12;s13;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.189913 0.000000 4.636360 6.583917 0.000000 4.806515 6.991534 2.309823 0.000000 2.438153 4.058843 5.252991 4.253960 0.000000 2.856483 3.655221 6.580313 5.708448 1.455024 0.000000 1.371242 3.459585 4.150332 3.729069 1.412380 2.472967 0.000000 2.471086 2.420685 6.897192 6.475599 2.463824 1.412060 2.816893 0.000000 3.688101 5.461807 5.279705 3.702606 1.412169 2.530285 2.407563 3.784982 0.000000 2.333948 4.519684 2.797041 2.472631 2.475484 3.784288 1.402658 4.217130 2.820159 0.000000 3.614485 5.796815 2.911983 1.421643 2.834158 4.287868 2.400927 5.077682 2.432601 1.395731 0.000000 4.268294 4.844427 7.770304 6.605430 2.517511 1.412095 3.783798 2.429721 3.007535 4.989361 5.223947 0.000000 4.145470 6.191827 4.317724 2.427765 2.439396 3.792346 2.776159 4.901477 1.383686 2.446177 1.425221 4.390579 0.000000 1.429062 1.201481 6.064472 6.124334 2.868830 2.508264 2.441275 1.463975 4.277656 3.675326 4.838305 3.785629 5.081319 0.000000 3.752364 2.925304 8.283828 7.875205 3.765488 2.449373 4.227165 1.410709 4.976427 5.626275 6.469804 2.804093 6.193239 2.466918 0.000000 5.096663 5.098988 9.000623 7.960816 3.780444 2.430673 4.902671 2.792999 4.395932 6.203736 6.563836 1.389472 5.778205 4.256456 2.416636 0.000000 4.896312 4.310641 9.234018 8.526535 4.276101 2.821825 5.088376 2.425497 5.222177 6.478143 7.105029 2.430220 6.560034 3.747130 1.388220 1.406582 0.000000 5.201637 7.294561 1.209292 1.425701 5.261278 6.682142 4.415686 7.232441 4.963107 3.016628 2.538440 7.727452 3.785423 6.613280 8.642286 9.038060 9.450781 0.000000 6.703260 8.790667 2.403169 2.444735 6.629477 8.072773 5.883802 8.698387 6.146673 4.494626 3.814422 9.035298 4.845722 8.113554 10.109092 10.378136 10.869644 1.501682 0.000000 4.589796 6.148414 6.317192 4.572211 2.164061 2.763701 3.401686 4.159727 1.093204 3.913354 3.423656 2.684854 2.145329 4.946941 5.140556 4.026960 5.089921 5.907829 6.987825 0.000000 2.530601 4.553862 2.110027 2.764381 3.456753 4.639006 2.166049 4.812611 3.918229 1.098513 2.189581 5.930493 3.458207 3.959660 6.186638 7.068292 7.184446 2.748616 4.238700 5.011425 0.000000 4.912684 5.792123 7.846112 6.391355 2.753118 2.168251 4.152951 3.418485 2.688872 5.157637 5.095767 1.089048 4.022521 4.671099 3.893112 2.151639 3.415891 7.634157 8.834982 2.004526 6.189933 0.000000 5.231720 7.269901 4.838313 2.639022 3.419105 4.669432 3.862574 5.874358 2.141779 3.428799 2.184364 5.039848 1.086416 6.146863 7.110294 6.420642 7.343046 4.064181 4.830863 2.462369 4.359811 4.465967 0.000000 4.073979 2.628460 8.707622 8.557447 4.627436 3.432722 4.835941 2.164380 5.921844 6.195019 7.185033 3.898353 7.065782 2.654164 1.094368 3.416885 2.164288 9.193588 10.684751 6.174630 6.598368 4.987394 8.030814 0.000000 6.164075 6.172193 9.918993 8.721951 4.666546 3.419588 5.882123 3.884409 5.056360 7.131795 7.358520 2.152617 6.430484 5.347749 3.401151 1.091424 2.162392 9.873574 11.160967 4.481335 8.044743 2.477949 6.940239 4.314800 0.000000 5.864284 4.993843 10.284656 9.614577 5.364608 3.910287 6.148774 3.415914 6.288961 7.544619 8.193004 3.412044 7.636679 4.620225 2.154409 2.165628 1.088510 10.528014 11.952849 6.095963 8.218304 4.308151 8.397622 2.500732 2.484695 0.000000 5.664565 7.853937 3.197676 1.023091 4.753461 6.192888 4.482152 7.112199 3.918201 3.355469 2.081224 6.918475 2.537815 6.918329 8.484277 8.302185 9.007075 2.110561 2.545534 4.602369 3.769658 6.546490 2.303115 9.242945 8.967991 10.093068 0.000000 7.195848 9.305445 3.131266 2.768472 6.930671 8.374142 6.300635 9.079585 6.328963 4.955004 4.135964 9.257290 4.999203 8.579718 10.481874 10.614454 11.176915 2.176305 1.098405 7.091784 4.812917 8.984077 4.842707 11.101833 11.350148 12.261021 2.617226 0.000000 7.158242 9.141623 2.558502 3.384788 7.403362 8.819621 6.508862 9.316294 7.061240 5.106817 4.660387 9.867775 5.812511 8.586649 10.721002 11.180687 11.574212 2.142634 1.104872 7.956884 4.630139 9.745396 5.886126 11.211962 12.011694 12.646729 3.626082 1.766760 0.000000 7.195773 9.305332 3.131197 2.768543 6.930691 8.374155 6.300606 9.079552 6.329038 4.954971 4.136004 9.257340 4.999300 8.579643 10.481838 10.614491 11.176913 2.176299 1.098406 7.091886 4.812834 8.984166 4.842861 11.101770 11.350208 12.261014 2.617363 1.778921 1.766751 0.000000 0.9779232 0.1969768 0.1641226 -10.02137 -9.97693 -9.96861 -9.94170 -9.93448 -9.92735 -9.92608 -9.92332 -9.92287 -9.92190 -9.91977 -9.91940 -9.91265 -9.90531 -1.03309 -0.99651 -0.96446 -0.87473 -0.81647 -0.79093 -0.73481 -0.71552 -0.70151 -0.69732 -0.66713 -0.61160 -0.60128 -0.59427 -0.55866 -0.53778 -0.52711 -0.50984 -0.47373 -0.46505 -0.44427 -0.44071 -0.42792 -0.42731 -0.42320 -0.40950 -0.40724 -0.39263 -0.38031 -0.37609 -0.36992 -0.36361 -0.35863 -0.35314 -0.34722 -0.34574 -0.34391 -0.31861 -0.31399 -0.29776 -0.28941 -0.25252 -0.24887 -0.23365 -0.22285 -0.22117 -0.19845 -0.09002 -0.07651 -0.04683 -0.03665 -0.00144 0.01250 0.03749 0.07118 0.08231 0.08295 0.09066 0.10722 0.11924 0.12330 0.12531 0.13260 0.14001 0.14372 0.15447 0.16538 0.17635 0.17775 0.18400 0.19092 0.19691 0.20843 0.21733 0.22346 0.23328 0.23441 0.23985 0.24396 0.25424 0.26015 0.26547 0.27510 0.27593 0.28217 0.28864 0.28966 0.29803 0.31002 0.31572 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13235 0.85924 0.95233 0.89823 1.07488 1.13656 1.23416 0.21452 0.28112 0.45428 1.13245 0.85919 0.97537 0.83534 1.29363 1.09937 1.01721 0.40260 0.19779 0.34981 1.13243 0.85925 0.97210 0.83821 1.31408 1.09631 1.00837 0.40293 0.21439 0.36596 1.15917 0.83110 0.82270 0.76068 0.96275 0.98024 1.16714 0.13307 0.16402 0.49585 1.17419 0.81381 0.74567 0.42767 0.91387 0.91679 0.83242 -0.12633 -0.20324 0.23591 1.17432 0.81370 0.75569 0.42835 0.92599 0.93312 0.76129 -0.13524 -0.19139 0.20622 1.17436 0.81367 0.77021 0.34733 0.94324 0.81120 0.81104 -0.05842 -0.00951 0.19870 1.17423 0.81383 0.74786 0.46185 0.92867 0.90267 0.82144 -0.03916 -0.11528 0.24113 1.17433 0.81398 0.74934 0.55188 0.93497 0.93537 0.76390 0.07057 0.12351 0.23537 1.17424 0.81396 0.74217 0.59990 0.91309 0.95638 0.79398 0.12168 0.17107 0.22935 1.17439 0.81402 0.76615 0.31755 0.81736 0.96204 0.79735 -0.10883 -0.27948 0.19792 1.17431 0.81399 0.75019 0.53674 0.93112 0.93771 0.77181 0.05930 0.15903 0.23887 1.17428 0.81406 0.74216 0.56171 0.92933 0.91326 0.80894 0.21612 0.11537 0.26537 1.17450 0.81374 0.80044 0.21420 0.79795 0.93112 0.76683 0.20295 0.09476 0.16014 1.17437 0.81396 0.75526 0.56879 0.92211 0.96420 0.73301 0.06874 0.14586 0.21250 1.17440 0.81405 0.75761 0.52795 0.93568 0.94112 0.73671 0.03614 0.08059 0.23281 1.17436 0.81412 0.75451 0.52478 0.95039 0.91736 0.76060 0.15109 -0.04718 0.23915 1.17452 0.81414 0.79665 0.21707 0.91180 0.85050 0.73720 0.04706 0.06291 0.14829 1.17415 0.81429 0.72471 0.72229 0.87953 0.94812 0.93145 0.15617 0.26380 0.20603 0.51908 0.25878 0.49476 0.16471 0.52048 0.25081 0.51946 0.25232 0.51105 0.21536 0.51750 0.24729 0.51769 0.24008 0.49726 0.19318 0.50702 0.24885 0.50282 0.22902 0.50702 0.24884 -1.6722 -8.2069 -0.0101 8.3755 -74.6776 -115.0814 -112.3534 6.6132 0.0030 -0.0075 26.0266 -14.3773 -11.6493 6.6132 0.0030 -0.0075 -42.2390 -70.8408 -0.0957 -1.0883 -80.2066 -0.1251 -2.7643 12.6866 -0.1719 0.0120 -5376.0085 -1455.8435 -122.4833 199.2544 0.3547 -61.7568 -0.8788 0.3248 -0.8271 -1350.9488 -1196.3077 -261.5821 -0.2411 -0.0225 11.3024 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 0 242.16539999999986 AuxInfo=1/0/N:19,16,17,12,15,13,9,10,18,11,6,5,8,7,14,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:30OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s7;s4s10;s6;s9s11;s1s2s8;s8;s12;s15s16;s3s4;s18;s9;s10;s12;s13;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.289228 0.000000 4.771376 6.825065 0.000000 4.861460 7.147689 2.348326 0.000000 2.472949 4.162459 5.371678 4.285240 0.000000 2.875789 3.711351 6.708976 5.751546 1.467162 0.000000 1.407122 3.586263 4.261897 3.750763 1.423256 2.489825 0.000000 2.479047 2.435840 7.035315 6.530606 2.496001 1.431858 2.846793 0.000000 3.732320 5.577870 5.379705 3.723370 1.422811 2.559008 2.419431 3.831435 0.000000 2.371388 4.658166 2.901115 2.490090 2.492701 3.808564 1.407677 4.251379 2.833704 0.000000 3.673724 5.952539 2.985046 1.418187 2.868789 4.334227 2.425959 5.137247 2.454691 1.413468 0.000000 4.298601 4.880685 7.915302 6.669910 2.543712 1.423763 3.815551 2.446447 3.056134 5.031575 5.289766 0.000000 4.195486 6.327681 4.390907 2.431935 2.463050 3.832867 2.790268 4.956426 1.399282 2.454295 1.428078 4.454364 0.000000 1.436331 1.245671 6.206424 6.189366 2.920418 2.544416 2.488369 1.479410 4.339276 3.721070 4.909336 3.822515 5.147778 0.000000 3.764522 2.884957 8.429992 7.940277 3.806882 2.479580 4.266302 1.419962 5.034786 5.669568 6.539507 2.825273 6.260518 2.477102 0.000000 5.134001 5.109247 9.161467 8.040416 3.824259 2.461965 4.950545 2.817592 4.460396 6.260606 6.645246 1.405291 5.857672 4.295915 2.438245 0.000000 4.928000 4.288297 9.397524 8.608618 4.328091 2.861713 5.141139 2.449518 5.293367 6.537413 7.190475 2.454748 6.643480 3.777394 1.404048 1.420170 0.000000 5.299223 7.504028 1.263299 1.403248 5.312742 6.746812 4.471485 7.318233 4.986851 3.069403 2.543385 7.804121 3.781798 6.717161 8.737454 9.132860 9.556077 0.000000 6.827330 9.030226 2.457212 2.454695 6.692149 8.149210 5.959419 8.802646 6.173203 4.570222 3.835648 9.118594 4.845293 8.242699 10.222544 10.480591 10.988195 1.528788 0.000000 4.643190 6.268260 6.407661 4.580824 2.184163 2.812578 3.421766 4.226842 1.094020 3.927488 3.436651 2.759520 2.149437 5.024502 5.224149 4.117744 5.187618 5.914245 6.987323 0.000000 2.568689 4.705680 2.210023 2.764773 3.470825 4.661349 2.171528 4.846458 3.923959 1.090427 2.186863 5.968097 3.452695 4.005016 6.229582 7.121592 7.241804 2.807638 4.328287 5.017830 0.000000 4.962240 5.851629 8.005548 6.474386 2.789808 2.187142 4.198548 3.445736 2.751022 5.217212 5.177818 1.094264 4.103647 4.723198 3.919320 2.159512 3.438205 7.720695 8.923075 2.092316 6.242952 0.000000 5.292327 7.415034 4.900128 2.643778 3.451223 4.719800 3.887251 5.940200 2.163875 3.447521 2.190933 5.114349 1.096986 6.224174 7.189380 6.511318 7.438241 4.044034 4.800139 2.466341 4.362691 4.557148 0.000000 4.064322 2.534023 8.833208 8.605247 4.658275 3.455562 4.860497 2.162780 5.969685 6.221306 7.238617 3.919482 7.119200 2.638167 1.094660 3.444047 2.186530 9.275835 10.789139 6.250221 6.625294 5.013662 8.097021 0.000000 6.204579 6.184031 10.078482 8.800580 4.707455 3.449635 5.929392 3.913185 5.117161 7.188312 7.437992 2.166737 6.508211 5.391435 3.430455 1.095597 2.182521 9.963110 11.254383 4.567640 8.097500 2.476535 7.029274 4.353878 0.000000 5.897553 4.954091 10.452257 9.702465 5.422671 3.956290 6.206554 3.443945 6.367549 7.608580 8.284284 3.444773 7.727463 4.649804 2.173337 2.186588 1.094598 10.639118 12.077688 6.202947 8.280213 4.336958 8.501197 2.531239 2.515934 0.000000 5.717102 8.004724 3.221923 1.023056 4.779219 6.232257 4.499717 7.164753 3.932969 3.369763 2.073767 6.980599 2.536694 6.981841 8.547699 8.379784 9.087492 2.066884 2.509936 4.601660 3.768457 6.627250 2.298791 9.290049 9.044713 10.180157 0.000000 7.288973 9.512726 3.181141 2.759737 6.953496 8.409648 6.341669 9.145875 6.313980 5.000605 4.126221 9.297191 4.961137 8.676027 10.556528 10.672994 11.253656 2.187901 1.105924 7.045753 4.876909 9.027390 4.772273 11.169749 11.398018 12.344005 2.562101 0.000000 7.277037 9.383260 2.566059 3.372140 7.460130 8.891814 6.577681 9.417404 7.080669 5.170015 4.667132 9.946481 5.802329 8.712112 10.832391 11.279787 11.690405 2.147392 1.098871 7.951763 4.711941 9.828242 5.847843 11.315228 12.102009 12.769549 3.578497 1.792385 0.000000 7.288937 9.512675 3.181075 2.759742 6.953477 8.409622 6.341642 9.145843 6.313973 5.000576 4.126210 9.297164 4.961138 8.675994 10.556490 10.672961 11.253618 2.187898 1.105924 7.045756 4.876865 9.027367 4.772293 11.169707 11.397985 12.343965 2.562132 1.791620 1.792382 0.000000 0.9585925 0.1915909 0.1598402 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= 203 203 203 203 203 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 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= 9316 NPrTT= 48637 LenC2= 8055 LenP2D= 26543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.21D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 203 203 203 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -857.202019434938 -857.059046856601 0.142972578337 -857.434788273810 -0.375741417209 -857.460324751495 -0.025536477684 -857.549459436521 -0.089134685026 -857.563253564003 -0.013794127482 -857.565638511552 -0.002384947548 -857.565844887972 -0.000206376421 -857.565896314347 -0.000051426374 -857.565866030019 0.000030284328 -857.565865781137 0.000000248881 -857.565866384609 -0.000000603472 -857.565866481399 -0.000000096791 -857.565866509219 -0.000000027820 -857.565866511839 -0.000000002619 -857.565866511924 -0.000000000085 -857.565866511953 -0.000000000030 -857.565866511943 0.000000000010 -857.565866512 18 8.543888460292e+02 -4.604264760773e+03 1.590456961790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.57884845e-01 -3.22884569e+00 -3.95501184e-03 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 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 -0.000597803 0.002006498 0.000002046 0.038850725 0.064433890 0.000079737 0.018549580 0.073348855 0.000086411 -0.000856155 0.005838382 0.000007710 0.001672910 -0.001423758 -0.000002135 -0.008211566 -0.004349524 -0.000005205 -0.011964311 -0.009937400 -0.000012949 0.004571310 0.005245015 0.000005764 0.007939435 -0.006239951 -0.000008161 0.001429733 0.012893805 0.000015073 -0.015680953 -0.009681906 -0.000011191 -0.004839670 -0.004650172 -0.000004998 -0.005377600 0.001697338 0.000003436 -0.025396432 -0.037833498 -0.000044980 0.001456482 0.013102537 0.000016151 0.007158736 -0.009465399 -0.000012859 0.010487969 -0.000644976 -0.000001350 -0.005778959 -0.074215408 -0.000088451 -0.019786964 0.004291411 0.000005879 -0.001663737 -0.001337766 -0.000001940 0.003006546 -0.006410532 -0.000007257 0.000249265 -0.003272573 -0.000004046 -0.004251202 -0.005446623 -0.000006790 -0.001062967 0.000895955 0.000001458 0.001346129 -0.002666672 -0.000003446 0.004164800 0.000591817 0.000000316 -0.001518414 0.001691185 0.000002083 0.001253684 -0.004082746 -0.003591098 0.003594438 -0.000286488 -0.000001014 0.001254990 -0.004091300 0.003581808 0.074215408 0.015336074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -857.578951291729 -857.578987579623 -0.000036287894 -857.578967698221 0.000019881401 -857.578991611704 -0.000023913482 -857.578992386912 -0.000000775208 -857.578992438533 -0.000000051622 -857.578992454151 -0.000000015618 -857.578992455236 -0.000000001084 -857.578992455376 -0.000000000140 -857.578992455368 0.000000000007 -857.578992455 10 8.534918495125e+02 -4.573341351133e+03 1.575470313991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13238 0.85925 0.95168 0.90570 1.06502 1.12779 1.23284 0.22231 0.29326 0.45829 1.13254 0.85913 0.97851 0.85752 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AuxInfo=1/0/N:19,16,17,12,15,13,9,10,18,11,6,5,8,7,14,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:30OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s7;s4s10;s6;s9s11;s1s2s8;s8;s12;s15s16;s3s4;s18;s9;s10;s12;s13;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000249676 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:19,16,17,12,15,13,9,10,18,11,6,5,8,7,14,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:30OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s7;s4s10;s6;s9s11;s1s2s8;s8;s12;s15s16;s3s4;s18;s9;s10;s12;s13;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31700.inp" -scrdir="/scratch/" chk=000249676-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 000249676 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 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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| 0.001399 0.000277 0.004105 0.000948 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -6.112448e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1286.8002430621 212 500 212 66 66 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 0 242.16539999999986 AuxInfo=1/0/N:19,16,17,12,15,13,9,10,18,11,6,5,8,7,14,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:30OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s7;s4s10;s6;s9s11;s1s2s8;s8;s12;s15s16;s3s4;s18;s9;s10;s12;s13;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.289228 0.000000 4.771376 6.825065 0.000000 4.861460 7.147689 2.348326 0.000000 2.472948 4.162459 5.371678 4.285240 0.000000 2.875788 3.711351 6.708976 5.751545 1.467162 0.000000 1.407122 3.586263 4.261897 3.750762 1.423256 2.489825 0.000000 2.479046 2.435840 7.035315 6.530605 2.496001 1.431858 2.846793 0.000000 3.732320 5.577869 5.379705 3.723369 1.422811 2.559007 2.419431 3.831435 0.000000 2.371387 4.658166 2.901116 2.490090 2.492700 3.808563 1.407676 4.251378 2.833703 0.000000 3.673724 5.952539 2.985046 1.418187 2.868788 4.334227 2.425959 5.137247 2.454691 1.413467 0.000000 4.298601 4.880685 7.915302 6.669910 2.543712 1.423763 3.815551 2.446447 3.056133 5.031574 5.289766 0.000000 4.195486 6.327681 4.390908 2.431935 2.463049 3.832866 2.790268 4.956426 1.399281 2.454294 1.428079 4.454363 0.000000 1.436331 1.245671 6.206425 6.189366 2.920418 2.544417 2.488369 1.479411 4.339276 3.721070 4.909336 3.822515 5.147778 0.000000 3.764522 2.884957 8.429993 7.940276 3.806882 2.479581 4.266302 1.419962 5.034786 5.669567 6.539507 2.825273 6.260518 2.477102 0.000000 5.134001 5.109247 9.161467 8.040415 3.824260 2.461966 4.950545 2.817592 4.460396 6.260606 6.645246 1.405291 5.857672 4.295916 2.438245 0.000000 4.928000 4.288298 9.397525 8.608618 4.328091 2.861713 5.141139 2.449519 5.293368 6.537412 7.190475 2.454748 6.643480 3.777395 1.404049 1.420170 0.000000 5.299222 7.504028 1.263298 1.403248 5.312742 6.746812 4.471484 7.318232 4.986851 3.069403 2.543385 7.804121 3.781798 6.717161 8.737454 9.132859 9.556077 0.000000 6.827330 9.030226 2.457212 2.454695 6.692149 8.149209 5.959419 8.802645 6.173203 4.570222 3.835648 9.118593 4.845293 8.242699 10.222543 10.480591 10.988195 1.528788 0.000000 4.643189 6.268259 6.407661 4.580823 2.184163 2.812577 3.421766 4.226841 1.094020 3.927487 3.436651 2.759519 2.149437 5.024502 5.224149 4.117744 5.187617 5.914245 6.987323 0.000000 2.568690 4.705681 2.210023 2.764772 3.470825 4.661349 2.171528 4.846458 3.923959 1.090427 2.186862 5.968096 3.452695 4.005016 6.229582 7.121592 7.241805 2.807638 4.328286 5.017830 0.000000 4.962240 5.851629 8.005548 6.474385 2.789808 2.187142 4.198548 3.445736 2.751022 5.217212 5.177818 1.094264 4.103646 4.723199 3.919320 2.159512 3.438206 7.720694 8.923074 2.092315 6.242952 0.000000 5.292327 7.415033 4.900128 2.643778 3.451222 4.719799 3.887250 5.940199 2.163874 3.447520 2.190933 5.114348 1.096986 6.224173 7.189379 6.511317 7.438241 4.044034 4.800138 2.466341 4.362690 4.557148 0.000000 4.064323 2.534024 8.833208 8.605247 4.658275 3.455563 4.860498 2.162781 5.969686 6.221306 7.238618 3.919482 7.119200 2.638167 1.094661 3.444046 2.186530 9.275835 10.789139 6.250221 6.625295 5.013662 8.097021 0.000000 6.204579 6.184031 10.078482 8.800580 4.707456 3.449636 5.929392 3.913186 5.117162 7.188312 7.437993 2.166738 6.508211 5.391435 3.430455 1.095597 2.182521 9.963110 11.254383 4.567640 8.097500 2.476535 7.029274 4.353877 0.000000 5.897553 4.954091 10.452258 9.702465 5.422671 3.956291 6.206555 3.443945 6.367549 7.608580 8.284284 3.444773 7.727463 4.649805 2.173337 2.186588 1.094598 10.639118 12.077688 6.202947 8.280214 4.336958 8.501197 2.531239 2.515934 0.000000 5.717102 8.004723 3.221923 1.023056 4.779218 6.232257 4.499717 7.164753 3.932969 3.369763 2.073767 6.980599 2.536695 6.981841 8.547699 8.379785 9.087492 2.066884 2.509935 4.601661 3.768456 6.627250 2.298792 9.290049 9.044714 10.180157 0.000000 7.288972 9.512726 3.181140 2.759737 6.953495 8.409647 6.341669 9.145875 6.313979 5.000605 4.126221 9.297191 4.961138 8.676026 10.556527 10.672994 11.253656 2.187901 1.105924 7.045753 4.876908 9.027389 4.772273 11.169750 11.398018 12.344005 2.562101 0.000000 7.277037 9.383261 2.566059 3.372141 7.460130 8.891814 6.577682 9.417404 7.080669 5.170016 4.667132 9.946481 5.802330 8.712113 10.832392 11.279787 11.690406 2.147393 1.098872 7.951764 4.711941 9.828243 5.847844 11.315229 12.102009 12.769550 3.578497 1.792386 0.000000 7.288937 9.512675 3.181075 2.759742 6.953477 8.409621 6.341642 9.145842 6.313973 5.000577 4.126210 9.297163 4.961139 8.675994 10.556490 10.672961 11.253618 2.187898 1.105924 7.045756 4.876865 9.027366 4.772293 11.169708 11.397985 12.343966 2.562132 1.791620 1.792382 0.000000 C15H11NO3 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 0 242.16539999999986 AuxInfo=1/0/N:19,16,17,12,15,13,9,10,18,11,6,5,8,7,14,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:30OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s5;s7;s4s10;s6;s9s11;s1s2s8;s8;s12;s15s16;s3s4;s18;s9;s10;s12;s13;s15;s16;s17;s4;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9585926 0.1915909 0.1598402 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= 9316 NPrTT= 48637 LenC2= 8055 LenP2D= 26543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.21D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 203 203 203 203 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -857.213933082984 -856.953315853732 0.260617229252 -857.429807230765 -0.476491377033 -857.437859175972 -0.008051945207 -857.511960248453 -0.074101072481 -857.576688118133 -0.064727869681 -857.578310468490 -0.001622350357 -857.578902361768 -0.000591893278 -857.579010944137 -0.000108582369 -857.579014795435 -0.000003851298 -857.578992041582 0.000022753854 -857.578991914225 0.000000127357 -857.578992324786 -0.000000410561 -857.578992378384 -0.000000053598 -857.578992432935 -0.000000054551 -857.578992434311 -0.000000001376 -857.578992434443 -0.000000000131 -857.578992434497 -0.000000000054 -857.578992434480 0.000000000017 -857.578992434 19 8.534918441886e+02 -4.573341443479e+03 1.575470363794e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735095. 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= 22578 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= 1.04D-14 1.08D-09 XBig12= 9.21D+02 1.99D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.04D-14 1.08D-09 XBig12= 1.64D+02 2.45D+00. 90 vectors produced by pass 2 Test12= 1.04D-14 1.08D-09 XBig12= 1.03D+00 1.41D-01. 90 vectors produced by pass 3 Test12= 1.04D-14 1.08D-09 XBig12= 6.94D-04 2.54D-03. 77 vectors produced by pass 4 Test12= 1.04D-14 1.08D-09 XBig12= 2.03D-07 3.47D-05. 17 vectors produced by pass 5 Test12= 1.04D-14 1.08D-09 XBig12= 1.91D-11 5.93D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.08D-09 XBig12= 4.47D-15 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 456 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.990 2.348 192.358 0.001 0.000 73.143 596.516 17.465 469.678 0.002 0.002 110.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1924.800S Sat Feb 3 06:01:41 2018 -18.82017 -18.75831 -18.75326 -14.06018 -10.03375 -10.02356 -9.98597 -9.97681 -9.94807 -9.93918 -9.93750 -9.93126 -9.93072 -9.92852 -9.92724 -9.92562 -9.92464 -9.91725 -9.91489 -1.01596 -0.96724 -0.94718 -0.88126 -0.81181 -0.79122 -0.73380 -0.71299 -0.70286 -0.69670 -0.66749 -0.60984 -0.60554 -0.59351 -0.56104 -0.53950 -0.53183 -0.50778 -0.47440 -0.46607 -0.44384 -0.43853 -0.42832 -0.42271 -0.41591 -0.40870 -0.40696 -0.39609 -0.38157 -0.37554 -0.37061 -0.36413 -0.35869 -0.34938 -0.34927 -0.34587 -0.34173 -0.32015 -0.30741 -0.29914 -0.28789 -0.25306 -0.24745 -0.23204 -0.22650 -0.21816 -0.20334 -0.09598 -0.08248 -0.05446 -0.04461 -0.00862 0.00346 0.03041 0.05817 0.07405 0.07514 0.08673 0.09993 0.11314 0.11854 0.12132 0.12943 0.13224 0.13677 0.15086 0.15606 0.16730 0.17355 0.18143 0.18366 0.19059 0.20348 0.21258 0.21452 0.22812 0.23470 0.23740 0.24093 0.24544 0.25254 0.26396 0.26825 0.27422 0.27653 0.28230 0.28831 0.29462 0.30544 0.31314 0.31473 0.31566 0.32281 0.33802 0.33803 0.35588 0.35682 0.35869 0.36357 0.36479 0.37927 0.38294 0.38590 0.39192 0.39725 0.40254 0.40791 0.41438 0.43025 0.43720 0.44437 0.45605 0.46859 0.48593 0.49420 0.51008 0.51143 0.52757 0.52824 0.54278 0.55280 0.56309 0.57965 0.58925 0.60524 0.61686 0.63009 0.63726 0.65541 0.66551 0.68391 0.69758 0.72396 0.73840 0.76261 0.76524 0.81146 0.81331 0.82712 0.84130 0.85490 0.85843 0.87808 0.89604 0.90369 0.93015 0.94508 0.95594 0.97093 0.98284 0.98882 1.00337 1.00843 1.02157 1.03769 1.06717 1.11145 1.11592 1.12623 1.15453 1.16668 1.18632 1.21281 1.22043 1.25462 1.26320 1.30917 1.37875 1.42224 1.44743 1.48540 1.64856 1.69609 1.75811 22.23616 22.39524 22.43513 22.48508 22.54147 22.55402 22.57910 22.58613 22.59788 22.64668 22.67799 22.71828 22.72866 22.75838 22.79031 31.47635 41.52114 41.53186 41.55844 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 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 -0.248514 -0.198960 -0.243192 -0.447081 0.279597 0.328654 0.198520 0.062553 -0.356790 -0.509469 0.537863 -0.372230 -0.522014 0.059367 -0.349519 -0.230741 -0.238613 0.219153 -0.798843 0.225258 0.342532 0.225973 0.223072 0.276900 0.232835 0.239368 0.314778 0.238154 0.273230 0.238160 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 O O O N C C C C C C C C C C C C C C C -0.248514 -0.198960 -0.243192 -0.132303 0.279597 0.328654 0.198520 0.062553 -0.131532 -0.166936 0.537863 -0.146258 -0.298942 0.059367 -0.072618 0.002094 0.000755 0.219153 -0.049299 0.00000 -6.49930959e-01 -3.47709320e+00 -4.26144913e-05 3.35990418e+02 2.34789508e+00 1.92357973e+02 7.38923799e-04 6.40419940e-05 7.31434766e+01 -70.2172 -5.8556 -2.2595 -0.0011 0.0004 0.0009 2.4236 37.5827 59.5110 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 -70.2062 37.5724 59.5034 90.1041 100.5379 101.1490 139.8721 200.9486 210.9497 257.0205 267.6039 306.0777 341.2220 366.3777 420.4086 425.1917 431.5959 451.6383 483.1596 523.7810 543.5758 573.8116 601.6466 631.0464 639.9359 643.2974 649.8942 663.4475 693.4251 728.5542 762.5736 770.1854 784.6791 804.9798 815.5871 887.8327 923.8949 929.1354 936.6424 940.2939 965.4443 977.8120 994.7804 1004.1018 1007.1607 1032.6474 1047.9830 1091.5436 1139.2861 1162.7762 1178.5583 1208.0058 1229.2365 1242.6051 1270.6246 1275.8397 1324.1346 1374.9421 1377.1044 1392.0494 1426.0950 1442.4634 1449.8272 1465.6713 1468.0998 1499.4516 1519.9037 1565.2447 1588.8360 1615.7846 1627.0619 1637.9210 1669.5787 2988.5149 3073.4804 3122.6795 3134.4962 3140.2978 3148.8422 3158.0301 3163.2991 3173.6233 3203.1195 3523.3840 1.0408 6.1064 4.9095 6.0606 4.1970 5.6412 5.0615 6.7574 5.2298 6.1020 4.2631 7.5852 4.3895 7.0880 5.7869 3.5817 6.0096 3.0587 8.8913 3.7306 4.9430 3.1025 7.0807 2.4998 5.8909 1.3689 7.7172 4.2700 6.4263 3.0821 5.9036 3.2389 1.5287 7.2329 1.7005 1.4960 5.9079 1.4255 4.7341 1.3671 2.9135 1.3806 6.7714 1.3438 2.0470 1.6678 2.0497 2.7459 1.9208 1.5648 1.0825 2.3551 2.8561 1.8517 1.7386 1.7821 2.3490 2.5737 1.4421 9.1220 4.7543 1.8434 1.5848 2.1564 1.0466 2.1205 3.8569 5.3405 7.0065 6.3740 5.6632 6.0134 11.7699 1.0384 1.0983 1.0888 1.0860 1.0978 1.0898 1.0952 1.0934 1.1004 1.0933 1.0765 0.0030 0.0051 0.0102 0.0290 0.0250 0.0340 0.0583 0.1608 0.1371 0.2375 0.1799 0.4187 0.3011 0.5606 0.6026 0.3815 0.6596 0.3676 1.2229 0.6030 0.8605 0.6019 1.5101 0.5865 1.4214 0.3338 1.9204 1.1074 1.8206 0.9639 2.0227 1.1320 0.5546 2.7614 0.6665 0.6948 2.9712 0.7251 2.4470 0.7122 1.6000 0.7777 3.9480 0.7983 1.2234 1.0478 1.3263 1.9276 1.4689 1.2465 0.8859 2.0249 2.5427 1.6845 1.6538 1.7091 2.4266 2.8667 1.6113 10.4148 5.6969 2.2598 1.9628 2.7293 1.3290 2.8091 5.2495 7.7089 10.4209 9.8046 8.8333 9.5050 19.3303 5.4643 6.1129 6.2554 6.2865 6.3787 6.3662 6.4351 6.4465 6.5301 6.6092 7.8736 0.0661 0.0129 8.1372 1.5176 0.6711 2.4351 0.2048 2.0543 0.0041 0.0141 1.9727 8.3659 0.0012 0.3835 2.9952 0.2377 0.4317 9.9617 0.3186 4.7527 8.4995 1.9123 2.5718 29.3283 13.3617 43.3310 2.6071 14.4113 0.1495 22.8365 0.6875 27.9962 59.3521 8.8575 36.8800 0.1710 7.2166 40.8912 77.8664 0.9039 59.5480 1.9601 30.7291 0.2032 89.7800 8.1935 1.8577 51.6637 39.8725 0.5555 1.7241 35.0791 116.9531 105.1968 17.3173 1.4671 53.0518 97.0447 96.3473 41.9510 71.8092 150.2150 17.9307 30.0974 20.5381 425.0729 26.6866 98.0515 46.7649 61.7530 214.5564 194.3986 299.9243 8.0616 14.2905 18.4195 3.7204 6.2743 5.2143 1.2353 21.8225 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