Gaussian 09 GINC-KIMIK2073 CBGUSER 000231436 EM64L-G09RevD.01 3-Jan-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 172.16669999999993 0 1 AuxInfo=1/0/N:11,10,9,12,6,7,8,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:20SNN2N2N2C3C3C3C3CCC3HHHHHHHH/rB:;;s2;;;s2s3s6;s1s5s6;s4s6;s1;s10;s3s5;s9;s10;s10;s2;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9996.inp" -scrdir="/scratch/" chk=000231436.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 000231436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 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 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 (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 1 2 2 2 3 3 4 5 5 6 6 6 9 10 10 10 11 11 11 12 8 10 4 7 16 7 12 9 8 12 7 8 9 13 11 14 15 17 18 19 20 1.7424 1.8277 1.3735 1.3926 1.0113 1.3768 1.35 1.3501 1.3478 1.3884 1.448 1.4093 1.439 1.081 1.5112 1.108 1.108 1.0994 1.0994 1.1006 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 7 7 2 8 7 7 8 2 2 3 1 1 5 4 4 6 1 1 1 11 11 14 10 10 10 17 17 18 3 3 5 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 10 7 16 16 12 9 12 8 9 9 3 6 6 5 6 6 6 13 13 11 14 15 14 15 15 17 18 19 18 19 19 5 20 20 104.5761 110.6922 121.121 128.1868 113.8821 108.3449 118.5763 115.6814 105.0161 139.3025 129.5811 106.1292 124.2898 119.5791 119.3394 121.0814 109.8176 123.1127 127.0697 105.6817 109.8928 109.893 112.4895 112.4891 106.4208 112.6443 112.6445 110.5141 107.4559 106.6063 106.6063 126.489 117.6812 115.8298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 8 7 16 4 4 16 16 12 12 7 7 2 2 12 12 8 8 8 8 9 9 7 7 9 9 7 7 8 8 1 1 1 14 14 14 15 15 15 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 8 8 10 10 10 4 4 7 7 7 7 7 7 12 12 9 9 8 8 12 12 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 5 6 11 14 15 9 9 3 6 3 6 2 6 5 20 6 13 1 6 3 20 2 3 2 3 1 5 1 5 4 13 4 13 17 18 19 17 18 19 17 18 19 0.0004 179.9938 179.9998 -58.3925 58.3925 -0.0062 179.997 -179.9956 0.0012 0.001 179.9977 179.9872 -0.009 0.0256 179.9566 0.0087 -179.9984 -179.9906 0.0161 -0.0302 -179.9622 -179.9988 -0.0018 0.0039 -179.9991 -179.9951 -0.0018 0.0008 179.9941 -0.0079 179.9997 179.9959 0.0035 -60.8744 60.875 -179.9996 179.2094 -59.0411 60.0842 59.0418 -179.2087 -60.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 120 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3956 LenP2D= 13487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.50D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00618 0.01132 0.01636 0.01720 0.01735 0.01755 0.01777 0.01868 0.01948 0.02085 0.02131 0.02221 0.04417 0.05188 0.05554 0.05870 0.10541 0.13560 0.14579 0.15105 0.16000 0.16005 0.16033 0.16055 0.18029 0.21029 0.23361 0.24221 0.24382 0.24998 0.25272 0.27099 0.29712 0.30807 0.32559 0.32811 0.33207 0.33556 0.33745 0.33998 0.34330 0.35902 0.37106 0.39459 0.44060 0.45225 0.45765 0.46275 0.48531 0.49713 0.53210 0.53682 0.55816 RFO step: Lambda=-1.06565773D-06. 1 2 0.00092461 0.00000085 0.00000099 0.00000070 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 A33 A34 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 3.41710 3.59659 2.64415 2.60706 1.92354 2.58187 2.56864 2.57259 2.57059 2.60194 2.71845 2.69523 2.71361 2.05611 2.89918 2.07964 2.07964 2.08669 2.08669 2.08873 2.06677 1.76143 1.96232 2.08587 2.23500 1.96132 1.83688 2.06956 2.01254 1.83655 2.43409 2.23445 1.84786 2.20088 2.09182 2.09634 2.09503 1.94117 2.08150 2.26052 1.89524 1.86591 1.86591 1.96919 1.96919 1.89283 1.95000 1.95000 1.90502 1.89150 1.88246 1.88246 2.22704 2.03532 2.02082 -0.00007 3.14158 -3.14152 -1.01210 1.01225 -0.00060 3.14130 -3.14127 0.00045 -0.00002 -3.14149 3.14139 -0.00035 0.00085 3.14052 0.00051 -3.14128 -3.14130 0.00024 -0.00082 -3.14051 3.14137 -0.00011 -0.00012 -3.14159 -3.14148 0.00017 -0.00005 -3.14159 -0.00025 3.14156 3.14149 0.00012 -1.06122 1.06122 3.14159 -3.12640 -1.00396 1.07641 1.00396 3.12640 -1.07642 -0.00036 0.00015 -0.00005 -0.00006 0.00005 0.00002 -0.00002 -0.00020 0.00001 -0.00003 -0.00001 0.00010 0.00010 0.00005 -0.00024 0.00003 0.00003 0.00007 0.00007 0.00006 -0.00004 -0.00025 0.00005 -0.00005 0.00001 0.00008 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00011 -0.00005 -0.00007 0.00005 -0.00006 0.00001 -0.00001 0.00008 -0.00008 -0.00021 0.00006 0.00006 0.00008 0.00008 -0.00006 0.00003 0.00003 0.00009 -0.00003 -0.00006 -0.00006 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00005 0.00006 -0.00003 -0.00002 -0.00002 -0.00001 0.00005 -0.00006 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00008 0.00036 0.00011 -0.00001 -0.00005 0.00006 0.00006 0.00002 -0.00010 -0.00004 0.00002 -0.00014 -0.00006 -0.00004 -0.00010 -0.00002 -0.00002 -0.00005 -0.00005 -0.00002 0.00005 0.00005 0.00005 -0.00011 0.00005 0.00002 -0.00014 0.00003 0.00000 -0.00004 0.00004 0.00006 0.00000 -0.00005 -0.00005 -0.00001 0.00006 0.00013 -0.00018 0.00005 -0.00007 -0.00021 -0.00021 0.00014 0.00014 0.00019 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00007 -0.00003 0.00010 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00021 0.00025 0.00023 -0.00025 -0.00021 -0.00023 -0.00125 0.00103 -0.00006 -0.00019 0.00009 0.00003 -0.00010 -0.00044 -0.00016 -0.00006 0.00023 0.00012 0.00023 0.00014 -0.00088 0.00008 0.00008 0.00016 0.00016 0.00021 -0.00015 -0.00056 0.00006 -0.00026 0.00020 0.00023 0.00019 -0.00004 0.00008 0.00000 -0.00008 0.00047 -0.00013 -0.00034 0.00024 -0.00028 0.00005 -0.00012 0.00062 -0.00051 -0.00113 0.00001 0.00001 0.00061 0.00061 -0.00017 0.00025 0.00025 0.00079 -0.00020 -0.00058 -0.00058 0.00002 -0.00010 0.00009 0.00017 0.00004 -0.00016 -0.00007 -0.00025 0.00159 0.00077 -0.00084 -0.00120 0.00007 -0.00029 0.00044 0.00086 -0.00204 0.00258 -0.00134 -0.00082 -0.00071 -0.00057 0.00199 -0.00261 0.00059 0.00024 0.00033 -0.00002 -0.00027 -0.00040 0.00012 -0.00001 0.00065 0.00006 0.00028 -0.00030 -0.00005 0.00005 0.00000 0.00031 0.00041 0.00036 -0.00041 -0.00031 -0.00036 -0.00117 0.00139 0.00005 -0.00021 0.00004 0.00009 -0.00004 -0.00042 -0.00025 -0.00011 0.00025 -0.00002 0.00017 0.00010 -0.00098 0.00006 0.00006 0.00011 0.00011 0.00019 -0.00011 -0.00051 0.00011 -0.00036 0.00025 0.00025 0.00005 -0.00001 0.00008 -0.00004 -0.00004 0.00053 -0.00014 -0.00039 0.00018 -0.00029 0.00011 0.00001 0.00045 -0.00046 -0.00120 -0.00020 -0.00020 0.00074 0.00074 0.00002 0.00026 0.00026 0.00077 -0.00019 -0.00059 -0.00059 -0.00005 -0.00014 0.00018 0.00017 0.00004 -0.00016 -0.00007 -0.00024 0.00158 0.00076 -0.00083 -0.00119 0.00007 -0.00029 0.00044 0.00086 -0.00203 0.00257 -0.00133 -0.00081 -0.00070 -0.00057 0.00198 -0.00259 0.00059 0.00024 0.00033 -0.00002 -0.00027 -0.00040 0.00012 -0.00001 0.00065 0.00006 0.00028 -0.00030 -0.00007 0.00007 0.00000 0.00053 0.00066 0.00060 -0.00066 -0.00052 -0.00059 3.41593 3.59798 2.64420 2.60685 1.92359 2.58196 2.56860 2.57217 2.57033 2.60183 2.71870 2.69522 2.71378 2.05620 2.89820 2.07970 2.07970 2.08680 2.08680 2.08892 2.06666 1.76092 1.96243 2.08550 2.23525 1.96157 1.83693 2.06955 2.01263 1.83651 2.43405 2.23498 1.84772 2.20049 2.09200 2.09604 2.09514 1.94118 2.08195 2.26006 1.89403 1.86571 1.86571 1.96993 1.96993 1.89285 1.95026 1.95026 1.90579 1.89132 1.88187 1.88187 2.22699 2.03519 2.02101 0.00010 -3.14157 3.14151 -1.01217 1.01200 0.00098 -3.14112 3.14108 -0.00074 0.00005 3.14141 -3.14136 0.00050 -0.00119 -3.14009 -0.00082 3.14109 3.14118 -0.00033 0.00115 3.14008 -3.14123 0.00014 0.00021 3.14158 3.14144 -0.00023 0.00008 3.14159 0.00040 -3.14156 -3.14141 -0.00018 -1.06129 1.06129 -3.14159 -3.12587 -1.00329 1.07701 1.00329 3.12588 -1.07701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000355 0.000073 0.003359 0.000925 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.369779e-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 1 2 2 2 3 3 4 5 5 6 6 6 9 10 10 10 11 11 11 12 8 10 4 7 16 7 12 9 8 12 7 8 9 13 11 14 15 17 18 19 20 1.8083 1.9032 1.3992 1.3796 1.0179 1.3663 1.3593 1.3614 1.3603 1.3769 1.4385 1.4263 1.436 1.088 1.5342 1.1005 1.1005 1.1042 1.1042 1.1053 1.0937 -DE/DX = -0.0004|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 8 4 4 7 7 2 8 7 7 8 2 2 3 1 1 5 4 4 6 1 1 1 11 11 14 10 10 10 17 17 18 3 3 5 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 10 7 16 16 12 9 12 8 9 9 3 6 6 5 6 6 6 13 13 11 14 15 14 15 15 17 18 19 18 19 19 5 20 20 100.9224 112.4325 119.5113 128.0562 112.3753 105.2456 118.5769 115.3102 105.2267 139.4631 128.0243 105.8745 126.1012 119.8523 120.1112 120.0365 111.2207 119.2612 129.5181 108.589 106.9087 106.9087 112.8262 112.8261 108.4513 111.7268 111.7268 109.1496 108.3752 107.8572 107.8571 127.5999 116.6154 115.7846 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 10 10 8 8 8 7 16 4 4 16 16 12 12 7 7 2 2 12 12 8 8 8 8 9 9 7 7 9 9 7 7 8 8 1 1 1 14 14 14 15 15 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 8 8 10 10 10 4 4 7 7 7 7 7 7 12 12 9 9 8 8 12 12 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 5 6 11 14 15 9 9 3 6 3 6 2 6 5 20 6 13 1 6 3 20 2 3 2 3 1 5 1 5 4 13 4 13 17 18 19 17 18 19 17 18 -0.004 -180.001 180.0042 -57.9889 57.9974 -0.0344 -180.0166 180.0185 0.0257 -0.0012 180.006 -180.0118 -0.0203 0.0485 -180.0613 0.0292 180.0179 180.0166 0.0136 -0.0472 180.0618 -180.013 -0.0061 -0.0067 180.0002 180.0067 0.0097 -0.0026 180.0004 -0.0145 -180.0018 -180.0057 0.007 -60.8035 60.8035 -180.0 -179.1295 -57.5224 61.674 57.5224 179.1295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16669999999993 AuxInfo=1/0/N:11,10,9,12,6,7,8,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:20SNN2N2N2C3C3C3C3CCC3HHHHHHHH/rB:;;s2;;;s2s3s6;s1s5s6;s4s6;s1;s10;s3s5;s9;s10;s10;s2;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.990329 0.000000 4.579803 2.505684 0.000000 4.697297 1.373544 3.618763 0.000000 2.677860 4.106697 2.445239 4.598638 0.000000 2.725530 2.270811 2.497761 2.282694 2.400761 0.000000 4.041027 1.392622 1.376824 2.275479 2.736751 1.448025 0.000000 1.742428 3.575215 2.837533 3.685683 1.347757 1.409284 2.419005 0.000000 3.403895 2.208334 3.623455 1.350111 3.820138 1.438958 2.290652 2.670513 0.000000 1.827660 6.395303 5.325028 6.344639 2.929102 4.165702 5.220822 2.824764 5.122620 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-1.04396 -0.52912 0.27075 -0.78062 -0.51855 -0.51845 1.00414 -0.07567 -0.06817 -0.00006 -0.08319 0.00041 1.20114 -1.03685 1.91480 -2.88303 0.04244 0.82291 0.01337 -1.40054 -0.81345 -0.00017 0.05196 -0.06649 -0.13930 -0.15442 -0.01190 -0.01223 -0.00827 -0.01994 -0.01753 0.04924 -0.04987 0.03169 -0.06915 -0.06467 -0.02890 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 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 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 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 H 1S|2S|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 0.74103 1.22737 0.97743 1.00762 1.07973 0.83574 1.78973 1.79854 1.80918 0.21155 0.21047 0.20912 0.59810 0.70731 0.83819 0.24442 0.54868 0.88081 1.15920 0.83107 0.83803 0.71851 1.01471 0.92253 1.15422 0.21162 0.08744 0.42820 1.15975 0.83035 0.88715 0.73808 1.06660 0.99360 0.86926 0.11146 0.06082 0.29481 1.16000 0.83013 0.91008 0.78321 1.05490 0.90334 0.87700 0.12002 0.06010 0.28862 1.15971 0.83035 0.88003 0.75081 1.11568 0.95145 0.87359 0.21940 -0.07488 0.30633 1.17424 0.81400 0.75285 0.40079 0.90821 0.90717 0.83847 -0.18764 -0.06550 0.23795 1.17434 0.81413 0.76907 0.26643 0.85296 0.89407 0.82195 0.09012 0.01880 0.20549 1.17433 0.81392 0.75444 0.63831 0.92460 0.89719 0.78152 0.04223 0.04704 0.24924 1.17433 0.81413 0.76103 0.54837 0.84584 0.95711 0.81234 0.11108 0.15025 0.22447 1.17428 0.81424 0.72622 0.73910 0.81173 0.88750 0.96827 0.06724 0.10682 0.29987 1.17419 0.81437 0.72195 0.68449 0.88177 0.91188 0.93680 0.14838 0.19327 0.20810 1.17449 0.81420 0.78281 0.47962 0.83853 0.95778 0.74978 0.20324 0.15101 0.20831 0.51267 0.20900 0.50539 0.21413 0.50539 0.21413 0.48797 0.16362 0.51048 0.25601 0.51048 0.25601 0.51008 0.25890 0.51037 0.24314 -1.6554 0.1130 0.0005 1.6592 -64.6840 -81.4533 -78.8982 2.2283 0.0001 0.0015 10.3278 -6.4414 -3.8864 2.2283 0.0001 0.0015 55.7174 23.8368 0.0019 2.6693 17.5783 0.0021 21.6288 7.8377 0.0057 0.0013 -2270.7251 -759.5674 -96.7029 2.7206 -0.0106 -43.2711 0.0480 -0.0190 0.0343 -674.4535 -465.9857 -156.9161 0.0176 -0.0082 -15.4528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16669999999993 AuxInfo=1/0/N:11,10,9,12,6,7,8,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:20SNN2N2N2C3C3C3C3CCC3HHHHHHHH/rB:;;s2;;;s2s3s6;s1s5s6;s4s6;s1;s10;s3s5;s9;s10;s10;s2;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.052948 0.000000 4.667388 2.468228 0.000000 4.796631 1.399225 3.633999 0.000000 2.751171 4.084398 2.455047 4.635910 0.000000 2.809212 2.249087 2.500441 2.308788 2.413894 0.000000 4.110915 1.379596 1.366267 2.309622 2.724930 1.438542 0.000000 1.808251 3.567770 2.859335 3.728099 1.360296 1.426257 2.420314 0.000000 3.482379 2.193831 3.614641 1.361354 3.832264 1.435980 2.283969 2.685008 0.000000 1.903236 6.430053 5.345188 6.454300 2.928189 4.236220 5.247611 2.862915 5.222242 0.000000 2.799573 7.749840 6.852479 7.593250 4.456956 5.508224 6.651486 4.232062 6.281296 1.534179 0.000000 4.029250 3.600711 1.359268 4.530808 1.376885 2.732948 2.264553 2.353305 4.117913 4.283407 5.816895 0.000000 3.435918 3.224738 4.655752 2.117814 4.509893 2.287852 3.352908 3.213458 1.088044 5.314310 6.144109 5.019486 0.000000 2.460034 6.439073 5.138631 6.601062 2.755025 4.353318 5.200435 2.977102 5.451351 1.100498 2.207885 4.005998 5.662029 0.000000 2.460034 6.439284 5.138811 6.601102 2.755101 4.353396 5.200588 2.977181 5.451421 1.100498 2.207884 4.005940 5.662059 1.785725 0.000000 6.055173 1.017896 2.861898 2.096930 4.868671 3.246172 2.161179 4.510951 3.152483 7.369905 8.724014 4.158574 4.129125 7.330734 7.330998 0.000000 3.000307 7.955980 7.250777 7.686730 4.941243 5.726929 6.939671 4.558652 6.357672 2.197102 1.104228 6.297561 6.111538 3.126983 2.565137 8.943990 0.000000 3.000307 7.955810 7.250651 7.686697 4.941201 5.726871 6.939557 4.558601 6.357612 2.197103 1.104228 6.297599 6.111511 2.565138 3.126982 8.943774 1.790919 0.000000 3.791959 8.588683 7.445447 8.543115 4.994365 6.376941 7.411960 5.024686 7.261175 2.165163 1.105306 6.291874 7.193588 2.552159 2.552159 9.534155 1.785931 1.785930 0.000000 4.848959 4.528046 2.091833 5.562860 2.098106 3.826029 3.261398 3.319070 5.209250 4.726921 6.240736 1.093687 6.111540 4.328885 4.329268 4.945448 6.789772 6.789528 6.542721 0.000000 1.8168099 0.5017228 0.3951332 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 21596 LenC2= 3944 LenP2D= 13404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.52D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -887.692573391310 -887.704584175615 -0.012010784305 -887.838791409129 -0.134207233514 -887.844265907589 -0.005474498460 -887.865122438696 -0.020856531107 -887.866807745388 -0.001685306692 -887.866994008045 -0.000186262657 -887.867010261598 -0.000016253553 -887.867014888506 -0.000004626908 -887.867078062170 -0.000063173664 -887.867078145016 -0.000000082846 -887.867078126967 0.000000018049 -887.867078231447 -0.000000104480 -887.867078237742 -0.000000006295 -887.867078237980 -0.000000000238 -887.867078238039 -0.000000000059 -887.867078238032 0.000000000007 -887.867078238 17 8.848665674165e+02 -3.586755727359e+03 1.063736172829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.51273705e-01 4.44647352e-02 1.85538676e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.003060434 -0.031840754 0.000002533 -0.024225848 0.013926350 -0.000005746 0.013258328 -0.005985725 -0.000026447 0.015300641 -0.026738736 0.000019545 0.004924367 0.020286940 -0.000042793 0.024084637 0.001113609 0.000009301 -0.010010281 0.007049072 -0.000015520 0.005818184 0.009971161 0.000007181 -0.006059194 0.017275566 -0.000018467 -0.006678056 0.023676926 -0.000003349 -0.016815742 -0.003869532 0.000000142 -0.010749102 -0.004037451 0.000115220 0.003303062 -0.006858523 -0.000000488 0.001148587 -0.003667631 -0.002088013 0.001149345 -0.003668256 0.002089797 0.005817791 0.000096635 -0.000000976 0.001523837 -0.001769515 -0.003354995 0.001524089 -0.001769714 0.003355764 -0.001918150 0.003061900 -0.000000126 0.001663941 -0.006252323 -0.000042561 0.031840754 0.009877065 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -887.874514126998 -887.874525359519 -0.000011232521 -887.874520083764 0.000005275755 -887.874526780967 -0.000006697204 -887.874527026760 -0.000000245793 -887.874527031089 -0.000000004329 -887.874527032850 -0.000000001761 -887.874527033016 -0.000000000166 -887.874527033038 -0.000000000022 -887.874527033042 -0.000000000005 -887.874527033 10 8.845860062517e+02 -3.570926560283e+03 1.056013880269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -88.106499 -14.085239 -14.052780 -14.021953 -14.016403 -9.995892 -9.994769 -9.978171 -9.948070 -9.940999 -9.937112 -9.904442 -7.707967 -5.730985 -5.725473 -5.718196 -0.983915 -0.917848 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1.378026 1.439563 1.463718 5.112626 5.146121 5.261923 7.438133 22.315099 22.464010 22.513003 22.546294 22.591206 22.617980 22.693983 31.402160 31.457685 31.514735 31.520419 191.695103 121.095972 22.044838 22.049353 22.046168 22.045566 15.955299 15.953787 15.956123 15.953935 15.952055 15.957815 15.957220 18.392139 17.452031 17.460917 17.471446 1.890715 1.853507 2.067844 2.028680 1.888009 1.742891 1.768986 1.830089 1.736638 1.539953 1.529684 1.807390 1.687270 1.633502 1.140648 1.444390 0.953319 1.381650 1.381723 1.329967 1.259525 1.607034 1.148938 1.280602 1.755904 1.985450 1.513572 1.991163 1.593862 1.930376 1.845057 1.836475 1.897383 1.922712 1.858183 2.442595 1.719513 2.098582 1.707938 1.233844 1.348480 1.298056 1.535390 1.956838 1.118714 1.486100 1.547428 0.984796 1.243567 1.624694 0.990870 1.667401 1.271504 1.805003 1.574592 1.303790 1.680330 1.559758 1.257049 1.708315 1.321813 1.498744 1.890528 1.422200 1.753641 2.674828 1.403492 2.339923 2.302260 2.465254 3.051337 2.574249 1.558282 2.601842 2.035309 2.018983 2.310045 3.106788 2.135093 3.018329 2.077034 2.154317 2.487118 2.447033 2.558564 2.435689 2.071144 2.568059 2.203497 2.478162 2.666858 2.605756 2.737057 2.863767 2.960895 2.612258 2.885844 3.029089 2.820351 2.685362 2.520298 2.562269 2.600950 2.959987 2.884497 2.967137 2.714645 2.591560 3.625686 3.920060 4.068193 3.867318 13.841134 13.881092 13.876066 29.775164 57.411469 57.397307 57.407319 57.407709 57.399159 57.380246 57.389684 80.093462 80.048539 80.069881 80.069923 495.264584 8.845860062517D+02 PT468.800S Wed Jan 3 12:02:58 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S N N N N C C C C C C C H H H H H H H H 0.285000 -0.365524 -0.011887 0.012578 -0.012461 0.219453 0.092632 -0.322828 -0.398934 -0.595278 -0.675196 -0.359773 0.278328 0.280472 0.280472 0.348413 0.233515 0.233515 0.231016 0.246488 0.00000 -9.99589 -9.99477 -9.97817 -9.94807 -9.94100 -9.93711 -9.90444 -7.70797 -5.73099 -5.72547 -5.71820 -0.98391 -0.91785 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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 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 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 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 H 1S|2S|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 0.74106 1.22732 0.97821 1.00738 1.08181 0.86102 1.78891 1.79689 1.80931 0.21202 0.21109 0.20944 0.58210 0.68042 0.83505 0.28860 0.55765 0.90289 1.15922 0.83106 0.83718 0.72717 1.01199 0.92081 1.15174 0.21629 0.09643 0.43118 1.15978 0.83031 0.89006 0.74564 1.05383 0.99913 0.87031 0.10462 0.06814 0.29307 1.16014 0.83000 0.91940 0.80430 1.05552 0.86588 0.87625 0.13598 0.05326 0.29287 1.15971 0.83035 0.88080 0.75252 1.11810 0.94720 0.87326 0.22179 -0.08345 0.30932 1.17424 0.81401 0.75300 0.40278 0.90575 0.90446 0.84169 -0.20661 -0.07457 0.23784 1.17432 0.81411 0.77148 0.24323 0.85850 0.90274 0.82238 0.08522 0.01621 0.20295 1.17442 0.81395 0.74911 0.67721 0.90343 0.88145 0.76599 0.04725 0.05287 0.24846 1.17435 0.81412 0.76180 0.55961 0.84023 0.95957 0.80613 0.10461 0.15259 0.22729 1.17437 0.81422 0.72753 0.74845 0.79886 0.85749 0.96958 0.07555 0.11872 0.28353 1.17422 0.81439 0.72198 0.69321 0.86558 0.91415 0.93412 0.13399 0.20089 0.20993 1.17448 0.81419 0.78390 0.47275 0.84142 0.96146 0.74897 0.20257 0.15634 0.20812 0.51015 0.21413 0.50851 0.21013 0.50851 0.21013 0.48579 0.16630 0.50863 0.26102 0.50863 0.26102 0.50761 0.26405 0.51468 0.23526 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S N N N N C C C C C C C H H H H H H H H 0.228841 -0.383066 -0.014880 0.006396 -0.009584 0.247409 0.108858 -0.314149 -0.400302 -0.568294 -0.662465 -0.364206 0.275720 0.281358 0.281360 0.347908 0.230347 0.230348 0.228337 0.250064 0.00000 -6.82369115e-01 9.98448498e-02 4.65673090e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7344 0.2538 0.0012 1.7529 -65.1749 -81.1132 -79.0814 2.0706 0.0027 0.0017 9.9483 -5.9900 -3.9582 2.0706 0.0027 0.0017 48.0732 27.7236 0.0090 3.8799 23.2521 0.0156 21.1659 10.2877 0.0104 -0.0010 -2367.7795 -759.3245 -97.1477 12.4751 0.0459 -56.2351 0.0530 -0.0121 0.0330 -687.0717 -481.0937 -157.7086 0.0141 -0.0025 -16.3317 0 -887.874527 4.466E-9 1.316E-4 7.396297,-4.4534357,-2.9428614,1.5394048,0.0019912,0.0012344 C01 [X(C7H8N4S1)] -0.6823691 0.0998448 0.0004657 @ 0.000361108 -0.000072372 0.000006632 -0.000189163 -0.000063929 -0.000048331 -0.000135406 -0.000026391 -0.000049832 -0.000171291 0.000066471 0.000072741 0.000029803 0.000032333 -0.000054512 0.000006248 0.000018827 0.000013863 0.000197844 0.000012592 0.000015924 -0.000434726 -0.000078045 -0.000013689 0.000376567 -0.000080301 -0.000038416 -0.000333961 0.000088946 -0.000000605 0.000443073 0.000119685 0.000000355 0.000005075 0.000051319 0.000179928 -0.000090109 -0.000010628 -0.000008984 0.000032588 0.000039891 0.000007088 0.000033026 0.000040547 -0.000007201 0.000057898 -0.000008941 -0.000010892 -0.000046819 -0.000036633 -0.000051544 -0.000046511 -0.000036567 0.000051370 -0.000097164 -0.000016313 -0.000000244 0.000001920 -0.000040492 -0.000063651 172.16669999999993 AuxInfo=1/0/N:11,10,9,12,6,7,8,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:20SNN2N2N2C3C3C3C3CCC3HHHHHHHH/rB:;;s2;;;s2s3s6;s1s5s6;s4s6;s1;s10;s3s5;s9;s10;s10;s2;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000231436 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H8N4S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.16669999999993 0 1 AuxInfo=1/0/N:11,10,9,12,6,7,8,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:20SNN2N2N2C3C3C3C3CCC3HHHHHHHH/rB:;;s2;;;s2s3s6;s1s5s6;s4s6;s1;s10;s3s5;s9;s10;s10;s2;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10411.inp" -scrdir="/scratch/" chk=000231436-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 000231436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 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 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 (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| 0.000457 0.000130 0.002578 0.001038 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.407389e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 742.4522038550 144 332 144 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16669999999993 AuxInfo=1/0/N:11,10,9,12,6,7,8,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:20SNN2N2N2C3C3C3C3CCC3HHHHHHHH/rB:;;s2;;;s2s3s6;s1s5s6;s4s6;s1;s10;s3s5;s9;s10;s10;s2;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.052948 0.000000 4.667388 2.468227 0.000000 4.796631 1.399225 3.633998 0.000000 2.751170 4.084397 2.455046 4.635909 0.000000 2.809213 2.249086 2.500441 2.308787 2.413894 0.000000 4.110915 1.379595 1.366267 2.309621 2.724930 1.438542 0.000000 1.808251 3.567769 2.859335 3.728099 1.360295 1.426257 2.420314 0.000000 3.482379 2.193831 3.614641 1.361354 3.832263 1.435979 2.283969 2.685008 0.000000 1.903235 6.430052 5.345187 6.454299 2.928189 4.236220 5.247611 2.862914 5.222242 0.000000 2.799573 7.749839 6.852479 7.593249 4.456956 5.508224 6.651486 4.232062 6.281296 1.534179 0.000000 4.029250 3.600711 1.359267 4.530808 1.376885 2.732948 2.264553 2.353305 4.117913 4.283408 5.816895 0.000000 3.435919 3.224738 4.655752 2.117814 4.509893 2.287852 3.352907 3.213458 1.088044 5.314309 6.144109 5.019485 0.000000 2.460033 6.439073 5.138631 6.601062 2.755025 4.353319 5.200435 2.977102 5.451351 1.100498 2.207884 4.005998 5.662028 0.000000 2.460033 6.439284 5.138811 6.601102 2.755101 4.353396 5.200589 2.977181 5.451422 1.100499 2.207884 4.005941 5.662059 1.785725 0.000000 6.055173 1.017896 2.861898 2.096930 4.868670 3.246172 2.161179 4.510951 3.152483 7.369905 8.724014 4.158573 4.129125 7.330734 7.330998 0.000000 3.000306 7.955980 7.250777 7.686729 4.941242 5.726929 6.939670 4.558652 6.357672 2.197102 1.104228 6.297561 6.111538 3.126983 2.565137 8.943989 0.000000 3.000307 7.955810 7.250651 7.686697 4.941202 5.726872 6.939557 4.558602 6.357613 2.197103 1.104228 6.297600 6.111511 2.565139 3.126982 8.943774 1.790919 0.000000 3.791958 8.588683 7.445446 8.543115 4.994366 6.376941 7.411959 5.024686 7.261175 2.165163 1.105306 6.291874 7.193588 2.552159 2.552159 9.534154 1.785931 1.785930 0.000000 4.848959 4.528046 2.091833 5.562860 2.098107 3.826030 3.261399 3.319070 5.209250 4.726922 6.240736 1.093688 6.111540 4.328885 4.329269 4.945448 6.789773 6.789529 6.542721 0.000000 C7H8N4S 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 0 172.16669999999993 AuxInfo=1/0/N:11,10,9,12,6,7,8,3,5,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:20SNN2N2N2C3C3C3C3CCC3HHHHHHHH/rB:;;s2;;;s2s3s6;s1s5s6;s4s6;s1;s10;s3s5;s9;s10;s10;s2;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.8168103 0.5017228 0.3951332 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= 4278 NPrTT= 21596 LenC2= 3944 LenP2D= 13404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.52D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -887.703509766349 -887.705740451544 -0.002230685194 -887.845349684694 -0.139609233151 -887.851940735155 -0.006591050461 -887.873195925295 -0.021255190140 -887.874262930970 -0.001067005675 -887.874423427448 -0.000160496479 -887.874441729702 -0.000018302253 -887.874446926160 -0.000005196459 -887.874519994544 -0.000073068383 -887.874520047511 -0.000000052968 -887.874520047908 -0.000000000397 -887.874520158170 -0.000000110262 -887.874520166961 -0.000000008791 -887.874520167431 -0.000000000470 -887.874520167508 -0.000000000077 -887.874520167514 -0.000000000006 -887.874520168 17 8.845860328662e+02 -3.570926733022e+03 1.056013976134e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032370. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.24D-15 1.59D-09 XBig12= 4.66D+02 1.64D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.24D-15 1.59D-09 XBig12= 2.06D+02 4.13D+00. 60 vectors produced by pass 2 Test12= 7.24D-15 1.59D-09 XBig12= 1.06D+00 1.24D-01. 60 vectors produced by pass 3 Test12= 7.24D-15 1.59D-09 XBig12= 1.03D-03 3.81D-03. 48 vectors produced by pass 4 Test12= 7.24D-15 1.59D-09 XBig12= 2.93D-07 5.73D-05. 14 vectors produced by pass 5 Test12= 7.24D-15 1.59D-09 XBig12= 3.46D-11 7.30D-07. 2 vectors produced by pass 6 Test12= 7.24D-15 1.59D-09 XBig12= 3.04D-15 6.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 304 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.721 -2.074 127.798 0.005 -0.008 56.247 359.520 -1.523 285.886 0.019 -0.024 87.060 (Enter /mnt/data/applications/G09/g09/l716.exe) PT580.800S Wed Jan 3 12:05:32 2018 -88.10650 -14.08524 -14.05278 -14.02196 -14.01641 -9.99589 -9.99477 -9.97817 -9.94807 -9.94100 -9.93711 -9.90444 -7.70796 -5.73098 -5.72547 -5.71819 -0.98391 -0.91785 -0.84021 -0.76971 -0.75638 -0.73278 -0.67480 -0.61362 -0.60669 -0.57412 -0.55370 -0.51425 -0.47951 -0.45641 -0.42852 -0.42421 -0.41739 -0.40389 -0.39936 -0.36794 -0.35588 -0.33819 -0.32969 -0.31374 -0.29696 -0.26969 -0.26098 -0.25182 -0.24517 -0.21961 -0.21180 -0.09421 -0.05575 -0.01890 -0.01462 0.02221 0.05432 0.07934 0.09831 0.10061 0.10749 0.12105 0.13717 0.15005 0.15824 0.16072 0.16683 0.17891 0.18538 0.19520 0.22355 0.23521 0.23763 0.24386 0.25333 0.26169 0.26856 0.27516 0.27924 0.29128 0.29844 0.30973 0.31536 0.34114 0.34439 0.35737 0.36642 0.38426 0.40438 0.40876 0.43213 0.44665 0.46109 0.47376 0.49136 0.50801 0.51830 0.53474 0.53933 0.56643 0.58152 0.59831 0.61584 0.62167 0.66910 0.67709 0.68664 0.69691 0.71173 0.77590 0.80992 0.82712 0.83364 0.87634 0.89658 0.90507 0.94563 0.98658 1.01911 1.05434 1.06023 1.07601 1.09251 1.11216 1.13755 1.17031 1.19005 1.26169 1.30359 1.37803 1.43961 1.46371 5.11262 5.14612 5.26193 7.43813 22.31510 22.46401 22.51301 22.54630 22.59121 22.61799 22.69398 31.40216 31.45768 31.51473 31.52042 191.69511 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 S N N N N C C C C C C C H H H H H H H H 0.228842 -0.383070 -0.014987 0.006397 -0.009633 0.247344 0.109018 -0.314112 -0.400289 -0.568308 -0.662476 -0.364198 0.275724 0.281357 0.281359 0.347912 0.230350 0.230352 0.228341 0.250077 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S N N N N C C C C C C C 0.228842 -0.035158 -0.014987 0.006397 -0.009633 0.247344 0.109018 -0.314112 -0.124565 -0.005592 0.026567 -0.114122 0.00000 -6.77008248e-01 1.30599300e-01 4.65923227e-04 1.81720920e+02 -2.07389616e+00 1.27798184e+02 4.90715803e-03 -7.77488796e-03 5.62471374e+01 -5.6262 -0.0016 0.0018 0.0025 3.5344 4.6002 31.1380 63.7553 104.2231 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.8015 63.7416 104.2228 125.3395 217.1618 218.4721 239.9268 278.1466 279.9733 426.0141 473.8749 529.7422 570.4324 615.4162 622.4424 625.7078 651.4804 658.5552 773.2425 788.3892 800.7768 845.0667 903.6918 929.6958 963.6069 994.2126 1031.0179 1045.6150 1067.3809 1119.4685 1198.9252 1220.4123 1231.1730 1268.3640 1278.3934 1301.6227 1343.9998 1384.8180 1388.0509 1399.1120 1414.1684 1446.3639 1472.1936 1483.0412 1522.6704 1557.0247 2989.1370 3052.1402 3084.4368 3087.3974 3132.0992 3170.8069 3231.3049 3618.5909 2.8660 2.5371 4.2126 6.4213 6.4370 6.3550 1.1466 5.6964 3.6928 9.6275 6.2148 4.8785 10.2177 2.6074 4.8360 5.5887 8.1963 1.6087 1.1192 3.7638 11.1510 1.6115 5.2060 1.4420 5.5157 1.7950 5.3464 1.2157 2.3022 4.8971 2.8773 2.0301 1.2277 4.1909 1.2814 5.3409 2.6715 2.4512 3.2933 1.2073 2.5838 1.0847 1.0392 1.0482 5.1622 8.8920 1.0356 1.0598 1.0972 1.1013 1.1081 1.0924 1.0982 1.0826 0.0016 0.0061 0.0270 0.0594 0.1789 0.1787 0.0389 0.2597 0.1705 1.0295 0.8222 0.8066 1.9589 0.5818 1.1039 1.2891 2.0496 0.4111 0.3943 1.3784 4.2130 0.6781 2.5049 0.7343 3.0175 1.0453 3.3485 0.7831 1.5454 3.6159 2.4368 1.7815 1.0964 3.9724 1.2339 5.3314 2.8431 2.7696 3.7384 1.3924 3.0444 1.3370 1.3271 1.3583 7.0518 12.7011 5.4517 5.8167 6.1499 6.1851 6.4049 6.4708 6.7557 8.3518 0.1455 2.4581 1.2886 0.0212 1.5762 0.0241 0.0413 0.1818 0.6282 5.2782 2.8249 1.0420 11.9334 33.4455 1.7904 15.1426 0.8444 80.2380 9.9614 14.4964 56.3236 22.8610 70.6144 11.5270 17.7139 24.6728 11.6453 0.3956 7.1557 10.2353 37.2627 29.4326 0.5512 47.7832 34.5505 100.2925 17.4336 39.4472 47.9553 18.1889 8.2297 10.5501 15.8076 9.3284 199.8110 88.3172 31.8253 3.5634 23.2660 15.2882 19.7294 15.0332 0.6782 107.3824 16 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.13 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 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