Gaussian 09 GINC-KIMIK2079 CBGUSER 000279242 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.10049999999995 0 1 AuxInfo=1/0/N:13,12,11,9,8,10,7,6,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1,13.1/rA:21O1O1NN2N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s3s4;s5s7;s1s3;s2s6s8;s4;s5s11;s9;s3;s11;s12;s13;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19081.inp" -scrdir="/scratch/" chk=000279242.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000279242 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 6 6 7 8 9 11 11 12 13 13 13 9 10 7 9 14 7 11 8 12 10 20 21 8 10 13 12 15 16 17 18 19 1.2019 1.235 1.3935 1.4421 1.0552 1.3869 1.3387 1.3625 1.3401 1.3791 1.0099 1.0088 1.4364 1.4954 1.5025 1.4274 1.0992 1.0939 1.0997 1.1029 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 7 8 10 10 20 3 3 4 5 5 7 1 1 3 2 2 6 4 4 12 5 5 11 9 9 9 17 17 18 3 3 3 4 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 13 13 13 9 14 14 11 12 20 21 21 4 8 8 7 10 10 3 13 13 6 8 8 12 15 15 11 16 16 17 18 19 18 19 19 127.2026 114.9096 117.8877 118.2205 118.6231 122.6108 119.7566 117.6326 119.2848 121.2945 119.4207 121.0506 117.304 121.6454 123.6375 125.0972 111.2653 119.4181 121.8459 118.736 121.763 116.7381 121.499 120.9221 117.6213 121.4565 112.614 109.8916 112.6161 106.9708 107.4618 106.9719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 14 14 7 7 14 14 11 11 7 7 12 12 8 8 20 20 21 21 3 3 4 4 5 5 7 7 1 1 1 3 3 3 4 4 15 15 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 7 7 7 7 9 9 9 9 7 7 11 11 8 8 12 12 10 10 10 10 8 8 8 8 10 10 10 10 13 13 13 13 13 13 12 12 12 12 4 8 4 8 1 13 1 13 3 8 12 15 7 10 11 16 2 8 2 8 5 10 5 10 2 6 2 6 17 18 19 17 18 19 5 16 5 16 0.098 -179.9157 -179.9315 0.0549 0.0786 -179.9334 -179.8912 0.0969 -179.9923 0.0211 -0.0031 179.9964 0.0084 -179.9909 0.01 -179.9943 179.9946 -0.0115 0.0089 -179.9972 179.9891 -0.0116 -0.0246 179.9747 179.9945 0.0008 -0.0048 -179.9985 119.1046 -0.0373 -119.1821 -60.8832 179.9748 60.8301 -0.0132 179.9912 179.9873 -0.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4158 LenP2D= 14470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.51D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00733 0.00827 0.00898 0.01134 0.01405 0.01439 0.01448 0.01701 0.01758 0.01777 0.01912 0.01968 0.01968 0.01979 0.02079 0.02303 0.07248 0.07452 0.13027 0.15353 0.16000 0.16000 0.16000 0.16001 0.16102 0.16276 0.21084 0.22477 0.22970 0.24216 0.24944 0.25000 0.25000 0.25979 0.29663 0.32059 0.33313 0.33370 0.33714 0.33745 0.33847 0.34374 0.35692 0.36990 0.39501 0.40768 0.45622 0.45871 0.46530 0.47411 0.49325 0.50663 0.55252 0.56016 0.74162 0.80730 0.97763 RFO step: Lambda=-2.92531026D-06. 1 2 3 0.00185313 0.00000231 0.00000000 0.00000192 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.36859 2.42875 2.62762 2.68707 1.97497 2.59552 2.56440 2.57839 2.56800 2.58164 1.93445 1.92347 2.73198 2.84447 2.89081 2.68085 2.07038 2.06589 2.08911 2.07698 2.08910 2.27074 1.95129 2.06116 2.04555 2.06236 2.05480 2.09243 2.13595 2.10953 2.07641 2.09724 2.11546 2.02796 2.13976 2.18535 2.15351 1.94433 2.15246 2.13289 1.99784 2.14466 2.02729 2.11124 2.10109 2.05259 2.12950 1.93541 1.90010 1.93546 1.90645 1.87956 1.90650 0.00151 -3.14026 -3.14077 0.00064 0.00038 -3.14096 -3.14048 0.00136 -3.14138 0.00040 -0.00005 -3.14154 0.00011 -3.14138 0.00024 -3.14148 -3.14153 -0.00003 0.00002 3.14152 3.14133 -0.00038 -0.00044 3.14104 3.14124 -0.00026 -0.00025 3.14144 2.09770 -0.00018 -2.09816 -1.04413 3.14117 1.04319 -0.00028 3.14144 3.14121 -0.00026 0.00011 -0.00050 0.00013 -0.00032 0.00022 -0.00045 0.00019 0.00012 0.00024 0.00032 -0.00003 0.00016 0.00012 0.00017 0.00007 -0.00005 -0.00005 0.00001 0.00006 0.00007 0.00006 -0.00030 0.00000 0.00030 0.00008 0.00007 0.00023 -0.00009 -0.00014 -0.00013 0.00001 0.00012 -0.00014 0.00034 -0.00020 -0.00018 0.00001 0.00018 0.00012 -0.00012 0.00000 -0.00001 -0.00010 0.00011 -0.00012 0.00003 0.00009 0.00021 -0.00009 0.00020 -0.00008 -0.00016 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00003 -0.00003 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00064 0.00044 -0.00121 0.00071 -0.00103 0.00046 0.00008 0.00052 0.00058 0.00000 0.00016 0.00037 0.00044 0.00009 -0.00028 -0.00013 0.00004 0.00013 0.00016 0.00013 -0.00125 -0.00070 0.00195 0.00026 0.00047 0.00122 -0.00042 -0.00080 -0.00019 -0.00004 0.00022 -0.00051 0.00092 -0.00040 -0.00052 -0.00047 0.00099 0.00044 -0.00038 -0.00007 -0.00001 -0.00074 0.00075 -0.00043 -0.00008 0.00051 0.00145 -0.00089 0.00138 -0.00066 -0.00066 -0.00066 -0.00006 -0.00015 0.00014 0.00005 0.00072 -0.00084 0.00050 -0.00105 -0.00017 -0.00008 0.00002 0.00002 -0.00001 -0.00012 -0.00005 -0.00001 -0.00002 0.00025 -0.00013 0.00014 0.00017 0.00029 0.00008 0.00020 0.00063 0.00037 0.00052 0.00026 -0.00117 -0.00068 -0.00014 0.00035 0.00084 0.00138 0.00005 0.00000 0.00005 0.00001 0.00017 -0.00065 0.00046 -0.00125 0.00073 -0.00104 0.00047 0.00006 0.00053 0.00057 0.00000 0.00014 0.00038 0.00042 0.00007 -0.00030 -0.00012 0.00004 0.00012 0.00016 0.00012 -0.00124 -0.00074 0.00198 0.00027 0.00047 0.00120 -0.00041 -0.00080 -0.00015 -0.00006 0.00021 -0.00050 0.00087 -0.00037 -0.00050 -0.00052 0.00102 0.00044 -0.00038 -0.00006 -0.00001 -0.00075 0.00076 -0.00044 -0.00009 0.00053 0.00146 -0.00090 0.00139 -0.00066 -0.00066 -0.00066 -0.00006 -0.00015 0.00014 0.00005 0.00071 -0.00083 0.00050 -0.00105 -0.00017 -0.00008 0.00002 0.00002 -0.00001 -0.00012 -0.00005 -0.00001 -0.00002 0.00025 -0.00013 0.00014 0.00017 0.00029 0.00008 0.00020 0.00063 0.00037 0.00052 0.00025 -0.00117 -0.00068 -0.00013 0.00034 0.00084 0.00138 0.00005 0.00000 0.00005 0.00001 2.36876 2.42810 2.62809 2.68582 1.97570 2.59448 2.56487 2.57845 2.56853 2.58221 1.93446 1.92361 2.73236 2.84489 2.89088 2.68055 2.07026 2.06593 2.08924 2.07714 2.08922 2.26950 1.95055 2.06314 2.04582 2.06284 2.05601 2.09202 2.13516 2.10938 2.07636 2.09745 2.11496 2.02883 2.13939 2.18485 2.15298 1.94535 2.15289 2.13252 1.99778 2.14464 2.02654 2.11200 2.10066 2.05250 2.13002 1.93687 1.89920 1.93684 1.90578 1.87890 1.90583 0.00145 -3.14041 -3.14063 0.00070 0.00110 3.14139 -3.13998 0.00031 -3.14155 0.00031 -0.00003 -3.14153 0.00010 -3.14150 0.00019 -3.14148 -3.14154 0.00022 -0.00011 -3.14153 3.14149 -0.00009 -0.00036 3.14123 -3.14131 0.00011 0.00027 -3.14149 2.09653 -0.00086 -2.09829 -1.04379 -3.14118 1.04457 -0.00024 3.14144 3.14126 -0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000497 0.000136 0.007400 0.001853 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.801123e-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 1 2 3 3 3 4 4 5 5 6 6 6 7 8 9 11 11 12 13 13 13 9 10 7 9 14 7 11 8 12 10 20 21 8 10 13 12 15 16 17 18 19 1.2534 1.2852 1.3905 1.4219 1.0451 1.3735 1.357 1.3644 1.3589 1.3661 1.0237 1.0179 1.4457 1.5052 1.5298 1.4186 1.0956 1.0932 1.1055 1.0991 1.1055 -DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 7 7 9 7 8 10 10 20 3 3 4 5 5 7 1 1 3 2 2 6 4 4 12 5 5 11 9 9 9 17 17 18 3 3 3 4 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 13 13 13 9 14 14 11 12 20 21 21 4 8 8 7 10 10 3 13 13 6 8 8 12 15 15 11 16 16 17 18 19 18 19 19 130.1036 111.8007 118.0957 117.2013 118.1648 117.7316 119.8872 122.3812 120.867 118.9697 120.1633 121.207 116.1935 122.5995 125.2113 123.3868 111.4019 123.3267 122.2057 114.4676 122.8798 116.1549 120.9652 120.3838 117.605 122.0112 110.8909 108.8678 110.8936 109.2314 107.691 109.2343 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 9 9 14 14 7 7 14 14 11 11 7 7 12 12 8 8 20 20 21 21 3 3 4 4 5 5 7 7 1 1 1 3 3 3 4 4 15 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 7 7 7 7 9 9 9 9 7 7 11 11 8 8 12 12 10 10 10 10 8 8 8 8 10 10 10 10 13 13 13 13 13 13 12 12 12 4 8 4 8 1 13 1 13 3 8 12 15 7 10 11 16 2 8 2 8 5 10 5 10 2 6 2 6 17 18 19 17 18 19 5 16 5 0.0868 -179.9234 -179.953 0.0368 0.0219 180.036 -179.9362 0.0778 -179.9876 0.0226 -0.0028 -179.9972 0.0063 -179.9877 0.0136 -179.9933 -179.9963 -0.0017 0.0013 -180.0041 179.9847 -0.0216 -0.0254 179.9683 -180.0202 -0.0149 -0.0142 -180.0088 120.1894 -0.0105 -120.2159 -59.8243 -180.0243 59.7703 -0.0161 179.9911 179.978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.10049999999995 AuxInfo=1/0/N:13,12,11,9,8,10,7,6,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1,13.1/rA:21O1O1NN2N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s3s4;s5s7;s1s3;s2s6s8;s4;s5s11;s9;s3;s11;s12;s13;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.996268 0.000000 2.333351 2.671944 0.000000 2.766559 4.288154 2.399211 0.000000 5.303484 3.576384 3.709112 2.820755 0.000000 6.569653 2.258418 4.322228 4.912063 2.783418 0.000000 2.952512 2.905825 1.393545 1.386896 2.436934 3.794127 0.000000 4.379448 2.389595 2.466741 2.438026 1.362495 2.474106 1.436423 0.000000 1.201887 3.966567 1.442130 2.944542 4.975062 5.758292 2.540069 3.836118 0.000000 5.216023 1.234993 2.945988 3.818208 2.441658 1.379149 2.559950 1.495365 4.379810 0.000000 4.040313 4.992202 3.610356 1.338704 2.408167 5.024016 2.339122 2.726461 4.282535 4.221750 0.000000 5.169719 4.706754 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6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13246 0.85919 0.97930 0.82609 1.30991 1.11844 0.97938 0.38398 0.20488 0.34421 1.13239 0.85934 0.96157 0.85116 1.16708 1.20455 1.05388 0.31561 0.34716 0.39831 1.15920 0.83104 0.82632 0.76710 0.95891 1.01739 1.12763 0.09318 0.19694 0.47094 1.15976 0.83025 0.89384 0.74633 1.15973 0.94243 0.82067 0.20809 -0.06955 0.27707 1.15972 0.83033 0.88647 0.74560 1.13741 0.98762 0.81055 0.24224 -0.07122 0.28071 1.15910 0.83130 0.82698 0.72415 0.97589 1.00210 1.17552 0.17967 0.20716 0.53146 1.17439 0.81416 0.77487 0.27851 0.89341 0.87381 0.78383 0.03788 -0.00744 0.18465 1.17427 0.81403 0.75857 0.40350 0.88176 0.89439 0.83371 0.12306 -0.02599 0.24263 1.17454 0.81412 0.79802 0.22221 0.85034 0.91074 0.73168 0.09382 0.03729 0.14862 1.17450 0.81399 0.79583 0.20495 0.85066 0.91415 0.74364 0.00318 0.12741 0.14907 1.17445 0.81420 0.77854 0.47091 0.88965 0.95908 0.73281 0.10727 0.11167 0.20857 1.17436 0.81425 0.76956 0.47183 0.94926 0.87981 0.77753 0.16131 0.09323 0.22611 1.17415 0.81428 0.72538 0.72114 0.92240 0.90345 0.93199 0.22160 0.18966 0.21274 0.45726 0.15528 0.51149 0.24131 0.51438 0.24027 0.50604 0.24579 0.50449 0.23524 0.50605 0.24579 0.48808 0.16586 0.49286 0.17292 3.4983 1.7497 -0.0019 3.9115 -67.0008 -70.8156 -75.7840 -7.8597 0.0169 0.0145 4.1993 0.3845 -4.5839 -7.8597 0.0169 0.0145 38.8980 -30.3971 -0.1082 40.2741 54.4789 -0.0039 -5.4457 -1.3559 -0.0555 0.0523 -1839.8515 -1086.1995 -79.4431 6.7991 0.1659 32.9059 -0.4128 -0.1849 -0.6807 -435.1029 -357.4090 -219.5101 0.0467 0.0568 1.8694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.10049999999995 AuxInfo=1/0/N:13,12,11,9,8,10,7,6,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1,13.1/rA:21O1O1NN2N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s3s4;s5s7;s1s3;s2s6s8;s4;s5s11;s9;s3;s11;s12;s13;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.020802 0.000000 2.376595 2.674684 0.000000 2.917388 4.341946 2.404068 0.000000 5.432512 3.625235 3.697030 2.842859 0.000000 6.599864 2.333995 4.284891 4.858131 2.673388 0.000000 3.040603 2.971966 1.390479 1.373488 2.448631 3.765728 0.000000 4.465277 2.445335 2.443518 2.443763 1.364424 2.415671 1.445703 0.000000 1.253404 3.893366 1.421937 3.012499 4.988459 5.692958 2.550022 3.817587 0.000000 5.271437 1.285239 2.930595 3.835831 2.437304 1.366145 2.588550 1.505229 4.331058 0.000000 4.223995 5.045009 3.618168 1.357020 2.410267 4.931643 2.330659 2.720563 4.365359 4.225446 0.000000 5.333950 4.773906 4.144363 2.438087 1.358927 4.031536 2.755183 2.336383 5.206031 3.691349 1.418643 0.000000 2.453854 4.090124 2.439168 4.497886 6.126103 6.252953 3.802605 4.829038 1.529751 4.912066 5.835377 6.549040 0.000000 3.277179 1.769042 1.045111 3.284236 3.857919 3.744425 2.026097 2.496261 2.124592 2.392426 4.356682 4.604321 2.522857 0.000000 4.599643 6.121216 4.486247 2.086278 3.403915 5.996113 3.309397 3.816159 5.002211 5.321023 1.095598 2.193690 6.521406 5.318232 0.000000 6.344963 5.706190 5.237504 3.427873 2.102045 4.616938 3.848397 3.318688 6.282900 4.539255 2.202700 1.093221 7.640288 5.674465 2.561878 0.000000 3.174992 3.862500 2.722550 4.901449 6.228179 6.075817 4.061923 4.907323 2.183665 4.790997 6.188576 6.774109 1.105512 2.542639 6.941182 7.858672 0.000000 2.574924 5.189158 3.371587 5.138387 7.062092 7.339756 4.662778 5.808915 2.153039 5.991498 6.495376 7.356190 1.099090 3.599074 7.052738 8.435285 1.797386 0.000000 3.175153 3.863262 2.722180 4.900151 6.227997 6.076596 4.061306 4.907253 2.183694 4.791546 6.187424 6.773480 1.105504 2.542850 6.939697 7.858078 1.785239 1.797413 0.000000 6.947100 3.227339 4.756315 4.820630 2.207096 1.023668 3.954005 2.509191 6.177359 2.053231 4.609931 3.492520 6.923863 4.403458 5.609487 3.882347 6.810326 7.985974 6.810939 0.000000 7.319178 2.586554 4.953665 5.801401 3.688428 1.017856 4.633113 3.362709 6.316428 2.070791 5.940626 5.045214 6.671939 4.251136 7.009843 5.593388 6.403543 7.770868 6.404588 1.788842 0.000000 1.1195141 0.6569474 0.4150962 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4156 LenP2D= 14479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.53D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -639.961586004840 -639.423138669115 0.538447335725 -639.882571589128 -0.459432920014 -640.154327589794 -0.271756000666 -640.201573787271 -0.047246197477 -640.221903462705 -0.020329675434 -640.225299240908 -0.003395778202 -640.226024544073 -0.000725303166 -640.226091206105 -0.000066662031 -640.226108024427 -0.000016818323 -640.226108267940 -0.000000243513 -640.226107431014 0.000000836927 -640.226108557622 -0.000001126608 -640.226108564339 -0.000000006717 -640.226108581482 -0.000000017143 -640.226108584407 -0.000000002925 -640.226108584529 -0.000000000122 -640.226108584545 -0.000000000016 -640.226108584542 0.000000000003 -640.226108585 19 6.378204645603e+02 -3.028546861054e+03 9.844524156114e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37634171e+00 6.88391180e-01 -7.57309205e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.030070445 -0.069951335 0.000082574 -0.054094103 0.041669824 0.000014102 -0.001681354 0.008457393 -0.000009714 -0.010483611 0.011914502 0.000000871 0.006015044 0.011659154 0.000011822 0.001897769 -0.013007586 -0.000005780 -0.004934328 -0.005958323 -0.000013306 0.004307060 0.002131495 0.000013139 0.036912050 0.057910812 -0.000058760 0.045862079 -0.022553615 -0.000009516 0.012144705 -0.002412342 0.000012225 -0.000811640 -0.017434263 -0.000019148 -0.017407494 0.010557681 -0.000014448 0.003409492 -0.013872498 0.000000097 0.000849689 0.002064941 -0.000003552 0.000235944 -0.000351560 0.000000253 0.003485640 0.001645262 0.003076667 0.001814913 -0.002340057 0.000005566 0.003488987 0.001643268 -0.003077897 0.002826380 -0.011518411 -0.000013594 -0.003766778 0.009745661 0.000008400 0.069951335 0.017786711 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -640.237668701751 -640.237718773139 -0.000050071388 -640.237695974218 0.000022798922 -640.237725215152 -0.000029240934 -640.237726291360 -0.000001076208 -640.237726313877 -0.000000022518 -640.237726328784 -0.000000014907 -640.237726329740 -0.000000000956 -640.237726329874 -0.000000000134 -640.237726329882 -0.000000000008 -640.237726329889 -0.000000000007 -640.237726330 11 6.374133496213e+02 -3.021072762639e+03 9.808683477926e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.764057 -18.743925 -14.044533 -14.040707 -14.038941 -14.026926 -10.033467 -10.013656 -10.012895 -9.978593 -9.967264 -9.961821 -9.902109 -0.974181 -0.957836 -0.929816 -0.879980 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1.187688 1.252425 1.279525 1.328933 1.407779 1.435524 1.539072 1.658492 1.674829 22.286757 22.376858 22.408753 22.523859 22.586353 22.611129 22.644068 31.426111 31.471667 31.501423 31.544663 41.526705 41.540274 29.117801 29.116997 22.045795 22.043506 22.045216 22.045329 15.957452 15.959033 15.956474 15.953519 15.955416 15.955087 15.954768 2.381760 2.478817 1.953454 2.081050 2.159370 2.119106 1.773377 1.574369 1.733369 1.695542 1.718214 1.736727 1.487438 1.572123 1.574155 1.626447 1.421834 1.132226 1.562803 1.135321 1.694827 2.162432 1.385877 1.335931 2.104037 1.321525 1.627090 1.563522 1.921818 2.016678 2.343883 2.075834 1.760858 2.368465 1.867423 1.856147 1.990780 2.193985 1.476911 2.281422 1.358253 1.455147 1.620676 1.358902 1.499479 1.363869 1.626941 1.627775 2.125125 1.702859 1.143131 1.302517 1.963302 1.946934 1.213623 1.528732 1.238268 1.683270 1.557124 1.558948 1.281317 1.654996 1.251794 1.972781 1.479487 2.062834 1.346582 2.265399 1.375004 2.542232 2.286833 2.454885 2.824705 2.583339 1.763405 2.722022 2.120397 1.772148 2.375245 2.820041 2.972975 2.871100 2.127484 3.196627 2.298959 2.139865 2.417068 2.214854 2.124027 2.102328 2.326425 2.817501 2.634871 2.624902 2.647279 2.690220 2.647719 2.654105 2.755334 2.849359 2.857620 2.628365 2.983973 2.833060 2.798095 2.978678 2.525825 2.747287 2.700887 2.695641 2.671370 2.864771 3.040998 2.934410 3.529764 3.561162 3.790059 4.083178 5.053676 5.134520 57.415360 57.409250 57.405775 57.395420 57.391200 57.386758 57.391400 80.074050 80.072553 80.070460 80.068615 105.846042 105.845130 6.374133496213D+02 PT644.100S 2018-03-22T23:54:36.000+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 O O N N N N C C C C C C C H H H H H H H H -0.137852 -0.291047 -0.448651 0.031375 -0.009451 -0.613331 0.191929 -0.099923 0.218617 0.222612 -0.247137 -0.317255 -0.816791 0.387457 0.247199 0.245351 0.248170 0.260275 0.248163 0.346062 0.334228 0.00000 -14.02693 -10.03347 -10.01366 -10.01290 -9.97859 -9.96726 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1.65849 1.67483 22.28676 22.37686 22.40875 22.52386 22.58635 22.61113 22.64407 31.42611 31.47167 31.50142 31.54466 41.52671 41.54027 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76406 -18.74392 -14.04453 -14.04071 -14.03894 -14.02693 -10.03347 -10.01366 -10.01290 -9.97859 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13255 0.85913 0.98118 0.85145 1.28716 1.10151 0.97928 0.39311 0.23949 0.36037 1.13249 0.85925 0.96542 0.87457 1.13187 1.19359 1.05997 0.31776 0.36992 0.41384 1.15917 0.83104 0.82701 0.75681 0.96323 1.03086 1.12467 0.07788 0.18969 0.46473 1.15979 0.83023 0.89551 0.75637 1.13947 0.95248 0.82125 0.19673 -0.05669 0.27413 1.15974 0.83033 0.88480 0.76218 1.12326 0.98945 0.81344 0.22910 -0.02962 0.28812 1.15911 0.83129 0.82754 0.73179 0.97683 1.00955 1.16108 0.17735 0.21247 0.51505 1.17439 0.81416 0.77645 0.26768 0.88939 0.88033 0.78486 0.03797 -0.00867 0.18204 1.17429 0.81404 0.75886 0.41632 0.87948 0.89466 0.82498 0.09707 -0.02460 0.24125 1.17461 0.81416 0.79652 0.25322 0.83859 0.89952 0.71864 0.10445 0.03485 0.16123 1.17455 0.81402 0.79319 0.22060 0.84851 0.90164 0.73553 0.00065 0.13009 0.16076 1.17445 0.81420 0.77881 0.46738 0.88305 0.96206 0.73229 0.09732 0.11697 0.21117 1.17438 0.81426 0.76988 0.46778 0.95308 0.86939 0.77763 0.15736 0.09454 0.22723 1.17419 0.81429 0.72569 0.72479 0.92408 0.88784 0.92762 0.22408 0.17791 0.20876 0.46141 0.15253 0.51255 0.23790 0.51356 0.23679 0.50431 0.25282 0.50566 0.23332 0.50431 0.25281 0.47541 0.16168 0.48682 0.17424 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N N C C C C C C C H H H H H H H H -0.185237 -0.318673 -0.425104 0.030735 -0.050810 -0.602057 0.201408 -0.076351 0.204209 0.220474 -0.237701 -0.305534 -0.789248 0.386058 0.249547 0.249646 0.242870 0.261024 0.242885 0.362916 0.338944 0.00000 1.81143985e+00 6.42715439e-01 5.14933754e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6042 1.6336 0.0013 4.8854 -69.0782 -71.8339 -76.0283 -8.5594 0.0092 0.0123 3.2353 0.4796 -3.7148 -8.5594 0.0092 0.0123 54.6198 -33.1473 -0.0776 45.3532 53.0831 0.0238 -3.4986 -1.3658 -0.0365 0.0589 -1899.1274 -1105.9517 -79.9779 0.6128 0.0514 46.4763 -0.3937 -0.2060 -0.6404 -440.1617 -359.5493 -221.0240 0.0001 0.0310 7.6407 0 -640.2377263 6.105E-9 2.293E-4 2.4053518,0.356538,-2.7618898,-6.3637001,0.006868,0.0091339 C01 [X(C7H8N4O2)] 1.8114399 0.6427154 0.0005149 @ 0.000031917 -0.000136631 0.000015023 0.000308412 -0.000400284 0.000006078 -0.000609034 -0.000026207 0.000018335 -0.000172719 0.000553557 0.000004779 -0.000078975 0.000006447 0.000002237 0.000163627 -0.000378405 0.000003280 -0.000020629 -0.000643903 -0.000000034 0.000249545 0.000118788 -0.000000559 0.000295463 0.000027930 -0.000050035 -0.000782682 0.000674289 -0.000006906 0.000286286 -0.000112501 -0.000001608 0.000001603 -0.000311112 -0.000000918 0.000272042 -0.000169205 0.000018457 0.000203430 0.000165924 -0.000005388 -0.000091910 0.000060064 0.000000161 0.000028383 0.000016933 -0.000000106 -0.000099690 0.000138113 0.000001127 -0.000070138 -0.000024325 0.000000709 -0.000097059 0.000132659 -0.000002374 0.000117130 0.000154167 -0.000002569 0.000064999 0.000153702 0.000000311 172.10049999999995 AuxInfo=1/0/N:13,12,11,9,8,10,7,6,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1,13.1/rA:21O1O1NN2N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s3s4;s5s7;s1s3;s2s6s8;s4;s5s11;s9;s3;s11;s12;s13;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000279242 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H8N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.10049999999995 0 1 AuxInfo=1/0/N:13,12,11,9,8,10,7,6,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1,13.1/rA:21O1O1NN2N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s3s4;s5s7;s1s3;s2s6s8;s4;s5s11;s9;s3;s11;s12;s13;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19512.inp" -scrdir="/scratch/" chk=000279242-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000279242 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000705 0.000222 0.009711 0.003163 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.667361e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 762.5533458221 146 344 146 47 47 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 21 21 21 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 0 172.10049999999995 AuxInfo=1/0/N:13,12,11,9,8,10,7,6,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1,13.1/rA:21O1O1NN2N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s3s4;s5s7;s1s3;s2s6s8;s4;s5s11;s9;s3;s11;s12;s13;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.020802 0.000000 2.376595 2.674683 0.000000 2.917387 4.341946 2.404067 0.000000 5.432512 3.625235 3.697029 2.842859 0.000000 6.599864 2.333995 4.284890 4.858130 2.673388 0.000000 3.040603 2.971966 1.390478 1.373487 2.448631 3.765728 0.000000 4.465277 2.445334 2.443517 2.443762 1.364424 2.415671 1.445704 0.000000 1.253404 3.893366 1.421937 3.012499 4.988459 5.692958 2.550022 3.817587 0.000000 5.271437 1.285240 2.930595 3.835831 2.437304 1.366144 2.588551 1.505229 4.331059 0.000000 4.223995 5.045009 3.618168 1.357020 2.410267 4.931642 2.330659 2.720563 4.365360 4.225447 0.000000 5.333950 4.773906 4.144362 2.438087 1.358927 4.031536 2.755183 2.336383 5.206031 3.691349 1.418643 0.000000 2.453855 4.090124 2.439169 4.497886 6.126104 6.252952 3.802605 4.829038 1.529751 4.912066 5.835378 6.549040 0.000000 3.277179 1.769042 1.045111 3.284236 3.857919 3.744424 2.026097 2.496261 2.124592 2.392426 4.356682 4.604320 2.522857 0.000000 4.599643 6.121216 4.486247 2.086279 3.403915 5.996113 3.309397 3.816159 5.002212 5.321023 1.095599 2.193690 6.521407 5.318233 0.000000 6.344963 5.706190 5.237504 3.427873 2.102045 4.616938 3.848397 3.318688 6.282901 4.539255 2.202700 1.093221 7.640289 5.674466 2.561879 0.000000 3.174992 3.862499 2.722551 4.901449 6.228179 6.075817 4.061923 4.907323 2.183665 4.790998 6.188576 6.774109 1.105511 2.542639 6.941183 7.858672 0.000000 2.574924 5.189157 3.371587 5.138387 7.062092 7.339755 4.662777 5.808914 2.153039 5.991498 6.495376 7.356190 1.099090 3.599074 7.052739 8.435286 1.797386 0.000000 3.175153 3.863261 2.722180 4.900150 6.227997 6.076595 4.061305 4.907252 2.183694 4.791547 6.187423 6.773479 1.105504 2.542850 6.939697 7.858077 1.785239 1.797413 0.000000 6.947100 3.227340 4.756315 4.820630 2.207096 1.023668 3.954006 2.509192 6.177360 2.053231 4.609931 3.492520 6.923863 4.403458 5.609487 3.882346 6.810326 7.985975 6.810939 0.000000 7.319179 2.586555 4.953665 5.801401 3.688428 1.017857 4.633114 3.362709 6.316428 2.070791 5.940626 5.045214 6.671939 4.251136 7.009844 5.593388 6.403543 7.770868 6.404588 1.788842 0.000000 C7H8N4O2 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 0 172.10049999999995 AuxInfo=1/0/N:13,12,11,9,8,10,7,6,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.2,12.1,13.1/rA:21O1O1NN2N2NC3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s3s4;s5s7;s1s3;s2s6s8;s4;s5s11;s9;s3;s11;s12;s13;s13;s13;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;; 1.1195142 0.6569475 0.4150962 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= 4465 NPrTT= 23302 LenC2= 4156 LenP2D= 14479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.53D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -639.970748832928 -639.329454872009 0.641293960919 -639.851395091270 -0.521940219262 -640.151905806576 -0.300510715306 -640.207894813705 -0.055989007129 -640.230916934300 -0.023022120594 -640.236550438935 -0.005633504635 -640.237645176632 -0.001094737697 -640.237743424777 -0.000098248145 -640.237769365215 -0.000025940438 -640.237770020252 -0.000000655037 -640.237724403062 0.000045617190 -640.237724183352 0.000000219710 -640.237724532517 -0.000000349166 -640.237724551746 -0.000000019228 -640.237724558996 -0.000000007251 -640.237724560578 -0.000000001582 -640.237724560605 -0.000000000027 -640.237724560628 -0.000000000023 -640.237724560620 0.000000000008 -640.237724561 20 6.374133789799e+02 -3.021072826346e+03 9.808683769831e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 402653184 MDV= 344986107 LenX= 344986107 LenY= 344964350 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177118. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.05D-15 1.52D-09 XBig12= 3.91D+02 1.45D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.05D-15 1.52D-09 XBig12= 1.72D+02 2.83D+00. 63 vectors produced by pass 2 Test12= 7.05D-15 1.52D-09 XBig12= 7.47D-01 1.11D-01. 63 vectors produced by pass 3 Test12= 7.05D-15 1.52D-09 XBig12= 3.80D-04 2.68D-03. 51 vectors produced by pass 4 Test12= 7.05D-15 1.52D-09 XBig12= 1.07D-07 3.66D-05. 11 vectors produced by pass 5 Test12= 7.05D-15 1.52D-09 XBig12= 7.79D-12 3.23D-07. 2 vectors produced by pass 6 Test12= 7.05D-15 1.52D-09 XBig12= 1.28D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 316 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.871 6.377 137.254 -0.010 -0.002 49.094 316.192 8.152 290.077 -0.027 -0.022 74.011 (Enter /mnt/data/applications/G09/g09/l716.exe) PT707.100S 2018-03-22T23:57:59.000+01:00 -18.76406 -18.74392 -14.04453 -14.04071 -14.03894 -14.02693 -10.03347 -10.01365 -10.01290 -9.97859 -9.96726 -9.96182 -9.90211 -0.97418 -0.95783 -0.92981 -0.87998 -0.84991 -0.84152 -0.73412 -0.68060 -0.64335 -0.62009 -0.57338 -0.54096 -0.51814 -0.51169 -0.47977 -0.45996 -0.43801 -0.42809 -0.42097 -0.40189 -0.39569 -0.37754 -0.37590 -0.35981 -0.34715 -0.34301 -0.31070 -0.28926 -0.27190 -0.25331 -0.24097 -0.22924 -0.22581 -0.19285 -0.11710 -0.08810 -0.02163 -0.01643 0.05781 0.07734 0.08312 0.09740 0.10637 0.11754 0.12224 0.12576 0.14070 0.15782 0.16907 0.17527 0.17975 0.19967 0.20613 0.22437 0.23160 0.24644 0.25603 0.26289 0.26815 0.27661 0.28020 0.29260 0.29280 0.31093 0.32159 0.33679 0.34047 0.34623 0.37438 0.38480 0.39086 0.39834 0.40675 0.43012 0.43049 0.43986 0.45200 0.47962 0.48438 0.49779 0.51958 0.52969 0.55619 0.56944 0.59574 0.59616 0.64738 0.66097 0.68693 0.69177 0.70201 0.74354 0.74516 0.77701 0.78264 0.79423 0.80674 0.83901 0.87221 0.91002 0.92247 0.93876 0.95913 0.98974 1.03059 1.03948 1.05278 1.06952 1.08681 1.11030 1.14449 1.18769 1.25243 1.27953 1.32895 1.40777 1.43552 1.53907 1.65849 1.67482 22.28676 22.37686 22.40876 22.52386 22.58635 22.61113 22.64407 31.42611 31.47167 31.50142 31.54466 41.52671 41.54028 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 O O N N N N C C C C C C C H H H H H H H H -0.185233 -0.318663 -0.425059 0.030794 -0.050826 -0.602040 0.201290 -0.076316 0.204196 0.220443 -0.237672 -0.305544 -0.789239 0.386049 0.249544 0.249652 0.242868 0.261022 0.242883 0.362911 0.338941 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N N C C C C C C C -0.185233 -0.318663 -0.039010 0.030794 -0.050826 0.099811 0.201290 -0.076316 0.204196 0.220443 0.011872 -0.055893 -0.042467 0.00000 1.78880737e+00 -7.03262621e-01 5.65921042e-04 1.57871356e+02 6.37709013e+00 1.37254133e+02 -9.51634990e-03 -2.19709670e-03 4.90939962e+01 -13.3717 -0.0006 -0.0006 -0.0003 4.5440 6.4837 9.4001 40.8312 78.2539 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.2820 40.7892 78.2396 104.3310 124.8152 141.4077 233.3853 260.5598 301.5316 322.3460 402.5076 428.8666 497.4427 538.0523 543.7081 585.9728 593.4258 595.8229 635.4753 704.1687 717.4020 764.0121 815.5230 854.1543 859.2595 917.4779 946.5605 952.1448 987.5833 1035.6406 1038.2668 1062.2013 1089.0322 1198.6724 1207.1799 1263.5087 1319.8753 1347.9739 1377.0993 1400.8674 1433.0312 1448.3727 1464.4658 1468.3618 1513.3593 1544.5771 1564.3427 1629.3828 1672.6271 2991.8775 3077.9633 3137.6526 3139.9477 3152.4812 3170.1255 3480.7836 3664.4580 1.4278 3.2294 3.0180 5.5283 5.0145 6.7682 6.3933 4.9406 4.9973 3.9614 6.6797 4.9750 5.0133 3.8247 5.6211 1.3302 2.8850 4.9744 5.7975 2.7153 1.3442 5.7753 8.6803 1.2625 4.9301 6.8116 1.3521 1.2091 1.9146 1.6842 4.2111 2.0932 2.6497 2.9573 2.8117 6.8905 2.3035 2.0822 1.2315 3.7553 2.5625 1.2179 1.0463 2.7197 5.7984 2.1161 1.7772 4.2221 3.4873 1.0378 1.0979 1.0894 1.0991 1.0831 1.0978 1.0475 1.1018 0.0001 0.0032 0.0109 0.0355 0.0460 0.0797 0.2052 0.1976 0.2677 0.2425 0.6376 0.5391 0.7309 0.6524 0.9790 0.2691 0.5986 1.0405 1.3794 0.7933 0.4076 1.9862 3.4014 0.5427 2.1446 3.3782 0.7138 0.6458 1.1002 1.0643 2.6746 1.3915 1.8515 2.5035 2.4142 6.4812 2.3643 2.2291 1.3760 4.3419 3.1004 1.5053 1.3221 3.4550 7.8243 2.9745 2.5624 6.6042 5.7483 5.4733 6.1285 6.3190 6.3847 6.3419 6.5003 7.4778 8.7167 2.7777 0.0686 7.2080 2.8449 9.4838 0.4058 7.9881 7.2956 5.4629 0.7417 0.4575 0.0226 16.8384 0.3260 5.7653 126.8881 22.4731 24.2193 9.4495 0.0517 156.9491 9.8065 2.4893 24.8623 0.2286 10.6979 37.8638 62.2479 43.3754 17.1435 9.2920 1.5653 7.4314 102.9274 97.8390 169.2008 76.8308 11.4290 65.1542 103.0976 21.9519 161.2525 18.6841 212.3924 19.3411 207.1163 853.0546 112.9160 64.9495 3.7412 12.1295 13.6878 15.6382 267.9968 29.4037 63.8390 85.2765 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.12 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 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