Gaussian 09 GINC-KIMIK2030 CBGUSER 000236571 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 172.16339999999997 0 1 AuxInfo=1/0/N:11,10,9,8,6,5,12,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.2,11.1/rA:24SO1N2NC3C3C3CCCCC3HHHHHHHHHHHH/rB:;;;s1;s3s5;s1s3;s5;s7;s6;s9;s2s4s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6300.inp" -scrdir="/scratch/" chk=000236571.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236571 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 4 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 5 7 12 6 7 12 23 24 6 8 10 9 12 13 14 11 15 16 17 18 19 20 21 22 1.7485 1.7941 1.2186 1.4229 1.308 1.394 1.0056 1.0099 1.3729 1.4724 1.4799 1.4815 1.5251 1.1197 1.1111 1.5264 1.1177 1.1133 1.1045 1.1017 1.1023 1.0969 1.0971 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 6 12 12 23 1 1 6 3 3 5 1 1 3 5 5 5 12 12 13 7 7 7 11 11 15 6 6 6 17 17 18 9 9 9 20 20 21 2 2 4 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 7 7 23 24 24 6 8 8 5 10 10 3 9 9 12 13 14 13 14 14 11 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 4 8 8 90.1499 113.0431 122.1929 119.1692 115.8737 109.9779 120.7769 129.2452 114.6811 118.2555 127.0634 112.1478 120.1543 127.6924 110.6425 109.9736 112.7549 107.8879 110.7281 104.5818 112.0801 109.2976 109.9831 109.6208 110.3766 105.2522 112.2308 111.0189 111.7101 107.4716 107.5573 106.5696 112.1988 110.8445 111.4732 107.3544 107.4592 107.2689 120.4953 123.269 116.2005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 7 7 5 5 7 7 6 6 23 23 24 24 1 1 8 8 1 1 1 6 6 6 3 3 3 5 5 5 1 1 1 3 3 3 5 5 13 13 14 14 7 7 7 15 15 15 16 16 16 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 7 7 6 6 7 7 12 12 12 12 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 6 8 3 9 5 10 1 9 2 8 2 8 3 10 3 10 12 13 14 12 13 14 17 18 19 17 18 19 11 15 16 11 15 16 2 4 2 4 2 4 20 21 22 20 21 22 20 21 22 0.0028 179.9707 0.0836 179.2952 0.1522 -179.8977 -0.1445 -179.283 167.9233 -14.1655 7.539 -174.5498 -0.0832 179.9718 179.9524 0.0074 -113.6446 127.2673 10.9766 66.3165 -52.7716 -169.0623 154.9992 -84.7021 34.1023 -25.0576 95.2411 -145.9545 64.2175 -174.0483 -58.9665 -116.7054 5.0289 120.1106 -106.2499 75.9028 14.0917 -163.7556 127.9829 -49.8644 -64.0782 175.9155 56.5016 174.3729 54.3666 -65.0474 58.8838 -61.1226 179.4635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 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= 5050 NPrTT= 25040 LenC2= 4711 LenP2D= 15740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.52D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00071 0.00184 0.00379 0.00991 0.01329 0.01512 0.01688 0.01793 0.02058 0.02870 0.03756 0.04088 0.04190 0.04595 0.05346 0.05550 0.05654 0.06052 0.07176 0.07517 0.09578 0.10414 0.12536 0.13494 0.14380 0.15559 0.15914 0.15980 0.15996 0.16007 0.16037 0.16077 0.17016 0.20727 0.21768 0.22202 0.24388 0.24953 0.25016 0.25336 0.26185 0.28165 0.29308 0.29928 0.31460 0.31795 0.31875 0.32240 0.32679 0.33235 0.33462 0.33486 0.33904 0.34013 0.34125 0.34438 0.35065 0.36377 0.40837 0.46105 0.46248 0.47288 0.49797 0.60708 0.91640 RFO step: Lambda=-4.69087795D-09. 1 2 3 0.00171041 0.00000177 0.00000000 0.00000118 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3.43665 3.49627 2.38937 2.66713 2.49390 2.60631 1.92731 1.92627 2.63373 2.84105 2.84767 2.84171 2.93419 2.08963 2.08668 2.93218 2.08700 2.09166 2.08184 2.08799 2.08818 2.08770 2.08729 2.08631 1.52747 1.98089 2.10965 2.07375 2.09925 1.92331 2.10569 2.25413 2.01544 2.06067 2.20707 1.97766 2.10384 2.20152 2.04666 1.91974 1.94822 1.84778 1.84609 1.84178 1.97731 1.86328 1.91721 1.91976 1.90875 1.87445 1.95722 1.92359 1.92766 1.89524 1.88955 1.86792 1.94291 1.92289 1.93251 1.88638 1.88763 1.88992 2.15029 2.10900 2.02379 -0.00314 -3.13464 0.00090 -3.12256 -0.00432 3.13474 0.00162 3.12387 -3.12204 0.03450 -0.01534 3.14120 0.00486 -3.13395 3.13526 -0.00355 -1.54770 2.62383 0.58554 1.60610 -0.50555 -2.54384 3.12371 -1.04585 1.01450 -0.02072 2.09290 -2.12993 1.17156 -2.99585 -0.96868 -1.94941 0.16637 2.19354 3.06357 -0.09258 -1.07076 2.05627 0.87848 -2.27767 -1.06825 3.12245 1.03223 3.13126 1.03877 -1.05144 1.07668 -1.01581 -3.10603 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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 0.00000 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 -0.00001 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 0.00000 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 -0.00002 0.00007 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00004 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00009 0.00007 -0.00001 0.00004 -0.00004 -0.00002 -0.00002 0.00004 -0.00003 0.00001 0.00001 0.00004 -0.00003 0.00000 0.00015 -0.00003 -0.00010 0.00006 -0.00002 -0.00008 -0.00003 0.00000 0.00002 -0.00003 0.00004 -0.00001 0.00003 -0.00001 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00012 -0.00002 -0.00038 -0.00001 -0.00012 0.00002 0.00040 0.00021 0.00037 -0.00001 0.00015 0.00000 0.00011 0.00014 0.00026 -0.00035 -0.00039 -0.00040 -0.00051 -0.00055 -0.00056 -0.00050 -0.00056 -0.00055 -0.00062 -0.00068 -0.00067 -0.00212 -0.00197 -0.00213 -0.00252 -0.00238 -0.00253 -0.00109 -0.00124 -0.00107 -0.00122 -0.00106 -0.00122 0.00010 0.00012 0.00011 -0.00001 0.00001 0.00000 0.00007 0.00009 0.00007 -0.00004 0.00007 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00004 0.00001 0.00002 0.00005 0.00000 -0.00004 -0.00002 -0.00002 0.00003 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00006 0.00002 0.00006 -0.00001 -0.00008 0.00008 0.00010 -0.00006 -0.00004 -0.00003 -0.00007 0.00000 -0.00004 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00008 -0.00009 -0.00008 -0.00004 -0.00005 -0.00004 0.00008 0.00008 0.00008 0.00016 0.00016 0.00015 -0.00016 -0.00018 -0.00017 -0.00019 -0.00016 -0.00018 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00006 -0.00007 -0.00006 -0.00006 0.00015 -0.00002 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00005 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00005 0.00000 -0.00005 0.00001 0.00004 0.00007 -0.00009 0.00003 -0.00002 0.00003 -0.00001 0.00000 -0.00005 0.00005 -0.00003 0.00001 0.00001 0.00003 -0.00003 0.00002 0.00014 -0.00002 -0.00011 0.00006 -0.00001 -0.00007 -0.00003 0.00000 0.00004 -0.00003 0.00004 0.00000 0.00004 -0.00002 0.00003 -0.00002 -0.00003 -0.00001 0.00003 0.00001 -0.00005 0.00003 -0.00013 -0.00003 -0.00031 0.00001 -0.00006 0.00001 0.00032 0.00029 0.00047 -0.00007 0.00011 -0.00003 0.00005 0.00014 0.00022 -0.00035 -0.00038 -0.00041 -0.00055 -0.00057 -0.00060 -0.00059 -0.00065 -0.00063 -0.00067 -0.00073 -0.00071 -0.00204 -0.00189 -0.00205 -0.00237 -0.00222 -0.00238 -0.00125 -0.00142 -0.00124 -0.00141 -0.00122 -0.00139 0.00005 0.00007 0.00006 -0.00006 -0.00004 -0.00004 0.00000 0.00002 0.00002 3.43659 3.49642 2.38935 2.66711 2.49387 2.60632 1.92731 1.92627 2.63374 2.84106 2.84766 2.84170 2.93420 2.08966 2.08666 2.93213 2.08701 2.09168 2.08185 2.08801 2.08817 2.08770 2.08729 2.08632 1.52742 1.98089 2.10960 2.07376 2.09929 1.92337 2.10560 2.25416 2.01542 2.06069 2.20707 1.97767 2.10379 2.20157 2.04663 1.91975 1.94823 1.84781 1.84606 1.84180 1.97746 1.86326 1.91710 1.91982 1.90874 1.87438 1.95719 1.92359 1.92769 1.89520 1.88959 1.86791 1.94294 1.92288 1.93254 1.88636 1.88760 1.88992 2.15032 2.10902 2.02375 -0.00311 -3.13477 0.00087 -3.12287 -0.00431 3.13468 0.00164 3.12419 -3.12175 0.03496 -0.01541 3.14130 0.00483 -3.13390 3.13540 -0.00333 -1.54806 2.62346 0.58514 1.60556 -0.50611 -2.54444 3.12313 -1.04650 1.01387 -0.02139 2.09217 -2.13065 1.16952 -2.99774 -0.97074 -1.95178 0.16415 2.19116 3.06232 -0.09401 -1.07200 2.05486 0.87726 -2.27906 -1.06820 3.12252 1.03229 3.13121 1.03873 -1.05149 1.07668 -1.01579 -3.10601 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.006534 0.001710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.550985e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 4 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 5 7 12 6 7 12 23 24 6 8 10 9 12 13 14 11 15 16 17 18 19 20 21 22 1.8186 1.8501 1.2644 1.4114 1.3197 1.3792 1.0199 1.0193 1.3937 1.5034 1.5069 1.5038 1.5527 1.1058 1.1042 1.5516 1.1044 1.1069 1.1017 1.1049 1.105 1.1048 1.1045 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 6 12 12 23 1 1 6 3 3 5 1 1 3 5 5 5 12 12 13 7 7 7 11 11 15 6 6 6 17 17 18 9 9 9 20 20 21 2 2 4 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 7 7 23 24 24 6 8 8 5 10 10 3 9 9 12 13 14 13 14 14 11 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 4 8 8 87.5175 113.4965 120.8739 118.8173 120.2784 110.1975 120.6472 129.1523 115.4762 118.0676 126.456 113.3117 120.5413 126.1378 117.2647 109.9932 111.6249 105.8699 105.7729 105.5264 113.2916 106.7581 109.8482 109.9942 109.3631 107.3981 112.1406 110.2137 110.4466 108.5891 108.2633 107.0237 111.3205 110.1736 110.7247 108.0818 108.1532 108.2846 123.2026 120.8371 115.9547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 7 7 5 5 7 7 6 6 23 23 24 24 1 1 8 8 1 1 1 6 6 6 3 3 3 5 5 5 1 1 1 3 3 3 5 5 13 13 14 14 7 7 7 15 15 15 16 16 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 5 7 7 6 6 7 7 12 12 12 12 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 11 11 6 8 3 9 5 10 1 9 2 8 2 8 3 10 3 10 12 13 14 12 13 14 17 18 19 17 18 19 11 15 16 11 15 16 2 4 2 4 2 4 20 21 22 20 21 22 20 21 -0.18 -179.6019 0.0513 -178.9093 -0.2476 179.6073 0.0931 178.9846 -178.8796 1.9766 -0.8787 179.9775 0.2786 -179.5622 179.6372 -0.2036 -88.6767 150.3346 33.5491 92.023 -28.9656 -145.7512 178.9755 -59.9228 58.1266 -1.1873 119.9143 -122.0362 67.1253 -171.6494 -55.5015 -111.6928 9.5325 125.6804 175.5297 -5.3046 -61.3502 117.8155 50.3333 -130.501 -61.2061 178.9031 59.1425 179.4082 59.5174 -60.2432 61.6892 -58.2015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 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0.51379 0.26642 0.51390 0.25702 0.51201 0.25199 0.49963 0.18685 0.49422 0.17719 -1.7110 3.3743 0.1895 3.7881 -84.9484 -76.7435 -76.1458 3.6487 -0.1397 -3.9212 -5.6692 2.5357 3.1335 3.6487 -0.1397 -3.9212 -72.7525 -11.1448 -39.7196 13.9080 34.2022 -12.2706 17.7103 -0.8472 -16.5756 -7.7396 -2614.6796 -777.4254 -328.2844 217.4847 -26.7266 153.9756 -24.6691 -22.1251 -20.6042 -562.7074 -432.6513 -179.3793 -40.4410 -18.5202 66.1061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 AuxInfo=1/0/N:11,10,9,8,6,5,12,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.2,11.1/rA:24SO1N2NC3C3C3CCCCC3HHHHHHHHHHHH/rB:;;;s1;s3s5;s1s3;s5;s7;s6;s9;s2s4s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.856385 0.000000 2.664053 5.975066 0.000000 3.766721 2.326109 4.474289 0.000000 1.818596 3.769212 2.372056 2.849165 0.000000 2.645733 4.749437 1.411385 3.529113 1.393712 0.000000 1.850146 6.144652 1.319715 4.646090 2.537491 2.284490 0.000000 2.890497 2.454040 3.828348 2.487483 1.503416 2.616985 4.018102 0.000000 2.917525 7.522047 2.518663 5.915986 4.014074 3.736617 1.503769 5.465492 0.000000 4.126534 5.010652 2.502847 4.009659 2.590206 1.506922 3.668217 3.238699 5.015524 0.000000 3.486100 7.817985 3.560113 5.985823 4.757263 4.647225 2.552283 6.106353 1.551643 5.934467 0.000000 3.758146 1.264402 4.743802 1.379198 2.609579 3.571471 4.921161 1.552704 6.306092 3.999187 6.625089 0.000000 3.773724 2.732905 4.165525 3.153628 2.149382 2.812185 4.622064 1.105786 6.110034 2.935303 6.905277 2.138381 0.000000 2.979155 2.662704 4.493324 3.226923 2.168677 3.441191 4.431930 1.104222 5.774616 4.202324 6.421991 2.135954 1.759479 0.000000 3.823939 8.214751 2.606467 6.545287 4.596875 3.992658 2.106823 6.094712 1.104395 5.037430 2.190696 6.972504 6.600778 6.511538 0.000000 3.113644 7.936012 3.252448 6.561335 4.435027 4.346938 2.148655 5.802253 1.106857 5.674786 2.184394 6.779201 6.450124 5.918593 1.782090 0.000000 4.514733 4.284766 3.438307 3.710965 2.752197 2.176193 4.460002 2.841328 5.893268 1.101664 6.753159 3.460041 2.264798 3.825659 6.029874 6.496237 0.000000 4.687688 5.901471 2.801504 5.079827 3.297310 2.154592 4.017319 3.983153 5.238093 1.104919 6.355425 4.946907 3.533148 4.814036 5.096673 5.795761 1.791808 0.000000 4.700528 5.476287 2.792776 4.143125 3.311248 2.157610 4.017009 4.007840 5.226209 1.105018 5.963966 4.451881 3.805260 5.046473 5.132324 6.041641 1.788220 1.776745 0.000000 3.134107 7.358376 4.002467 5.640099 4.633325 4.844615 2.844203 5.824213 2.207851 6.237205 1.104763 6.239303 6.738505 6.008868 3.115378 2.552263 6.922661 6.766604 6.357328 0.000000 4.480810 8.906054 4.474698 7.075805 5.817163 5.657691 3.497540 7.177972 2.193106 6.906885 1.104545 7.721783 7.966302 7.448764 2.529287 2.512429 7.773449 7.242011 6.906706 1.788293 0.000000 3.854914 7.680517 3.504656 5.644013 4.804783 4.542058 2.819048 6.134352 2.199750 5.675310 1.104028 6.470544 6.900432 6.611987 2.541999 3.105612 6.501448 6.186750 5.511686 1.788683 1.789991 0.000000 3.189895 3.235924 3.616934 1.019890 2.413152 2.874605 3.785130 2.634374 5.008079 3.534499 5.065536 2.094276 3.356266 3.458310 5.593463 5.733270 3.519616 4.600446 3.580508 4.821326 6.155898 4.676078 0.000000 4.662452 2.568266 5.366211 1.019336 3.865275 4.481084 5.522703 3.426869 6.707506 4.843780 6.601575 2.072810 4.020959 4.080409 7.334801 7.392678 4.494393 5.935108 4.829093 6.211131 7.662535 6.165390 1.768494 0.000000 1.4027042 0.4663698 0.4062820 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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25040 LenC2= 4688 LenP2D= 15614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.82D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -893.765485871398 -893.621087365665 0.144398505733 -893.974368786902 -0.353281421238 -894.015991935531 -0.041623148629 -894.110053144991 -0.094061209459 -894.115648928287 -0.005595783296 -894.117283809855 -0.001634881568 -894.117369937674 -0.000086127819 -894.117373497846 -0.000003560172 -894.117370025970 0.000003471876 -894.117369622841 0.000000403129 -894.117370222952 -0.000000600111 -894.117370325492 -0.000000102540 -894.117370332300 -0.000000006808 -894.117370333347 -0.000000001047 -894.117370333379 -0.000000000032 -894.117370333393 -0.000000000014 -894.117370333392 0.000000000001 -894.117370333 18 8.913167994067e+02 -3.696031679922e+03 1.113716027790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.73177398e-01 1.32756963e+00 7.45562009e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.007698685 0.039005363 0.016619519 0.042135503 -0.051654246 -0.015003709 0.008847355 -0.016532565 -0.005273725 -0.006608029 -0.003299886 0.004307785 -0.004617296 -0.004621120 -0.000353115 -0.019238249 -0.006592075 -0.010943301 -0.001534981 -0.004683753 0.001509404 0.016531230 -0.003658310 0.021428916 -0.017449530 -0.009690464 0.003253503 0.012995283 -0.012493483 -0.004984719 -0.004387992 0.008367095 -0.006068526 -0.020097859 0.049217451 0.006449787 -0.000272703 0.005395914 -0.008188361 -0.002017164 -0.001030756 -0.005106601 0.007868116 0.003846222 0.002096872 0.001656582 0.001198192 -0.002813102 -0.001058714 -0.000358291 0.001302926 -0.000546362 -0.003093534 0.002445385 -0.002351840 0.001867209 -0.000048983 0.002950516 0.003858690 0.002845574 -0.005254807 0.001199888 0.000049608 0.002100888 -0.001986764 -0.003236672 -0.010042050 0.008682185 0.006036069 0.008090790 -0.002942962 -0.006324533 0.051654246 0.013299033 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -894.132030749452 -894.132129149437 -0.000098399985 -894.132128524238 0.000000625199 -894.132129527082 -0.000001002844 -894.132083425644 0.000046101438 -894.132083547441 -0.000000121797 -894.132083526854 0.000000020587 -894.132083595731 -0.000000068877 -894.132083605659 -0.000000009928 -894.132083605969 -0.000000000310 -894.132083605980 -0.000000000011 -894.132083606000 -0.000000000020 -894.132083606002 -0.000000000001 -894.132083606 13 8.906677961367e+02 -3.666482024528e+03 1.099212677755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.122113 -18.734258 -14.025660 -14.010765 -10.010500 -9.974030 -9.951732 -9.950360 -9.928952 -9.921652 -9.904240 -9.900686 -7.723657 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41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74108 1.22729 0.97860 1.00682 1.08353 0.88238 1.79173 1.79940 1.80387 0.21145 0.21024 0.21007 0.61837 0.71713 0.76729 0.35054 0.58892 0.78451 1.13252 0.85920 0.97373 0.85584 1.04029 1.08034 1.25656 0.23603 0.38944 0.43765 1.15978 0.83029 0.88917 0.73928 0.98340 1.01114 0.92973 0.07301 0.11681 0.28141 1.15914 0.83128 0.82846 0.71777 1.01085 1.13668 0.99212 0.22431 0.47676 0.22227 1.17443 0.81394 0.73585 0.62782 0.87771 0.83300 0.85559 0.03760 0.08622 0.26732 1.17442 0.81408 0.76402 0.32389 0.83029 0.89599 0.83177 0.02098 -0.07349 0.15122 1.17461 0.81393 0.77615 0.49778 0.89421 0.82613 0.78639 -0.00251 0.11843 0.24701 1.17421 0.81415 0.72338 0.69198 0.84850 0.93899 0.91417 0.07927 0.21442 0.18378 1.17424 0.81424 0.72342 0.65538 0.85432 0.91189 0.91566 0.12626 0.12470 0.13628 1.17417 0.81431 0.72432 0.71923 0.92623 0.88370 0.92874 0.19930 0.17863 0.22095 1.17427 0.81440 0.72718 0.68204 0.92678 0.87596 0.89611 0.21902 0.15613 0.18918 1.17462 0.81416 0.79454 0.24771 0.86294 0.75233 0.83777 0.05528 0.16134 0.09330 0.50455 0.23907 0.50498 0.23087 0.50808 0.24739 0.50947 0.26397 0.51101 0.26298 0.50605 0.24605 0.50666 0.24937 0.51006 0.26947 0.51057 0.26247 0.51000 0.26029 0.48707 0.16453 0.48805 0.17986 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O N N C C C C C C C C H H H H H H H H H H H H 0.226799 -0.261586 -0.014010 -0.599626 -0.309481 0.266819 -0.132122 -0.582856 -0.436413 -0.769587 -0.661076 0.206000 0.256380 0.264150 0.244533 0.226564 0.226003 0.247896 0.243970 0.220472 0.226966 0.229714 0.348401 0.332087 0.00000 -1.32591160e+00 -3.39430229e-04 -6.82453623e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3701 -0.0009 -1.7346 3.7903 -94.3106 -78.0577 -75.8494 -8.8949 -6.5929 -3.8850 -11.5714 4.6815 6.8899 -8.8949 -6.5929 -3.8850 -141.5982 -49.2583 -61.1578 4.2566 -20.9111 -42.4660 10.9502 -7.8759 -21.5968 -10.2172 -3016.3696 -800.0848 -376.5141 -60.4482 -193.5550 67.2649 -30.3506 -82.0922 -29.8080 -576.1886 -475.7855 -194.9692 -53.1754 -38.4447 40.5543 0 -894.1320836 2.946E-9 9.206E-6 -8.6030551,3.4806177,5.1224374,-6.6131681,-4.9016761,-2.8883888 C01 [X(C8H12N2O1S1)] -1.3259116 -0.0003394 -0.6824536 @ 0.000026118 0.000013096 0.000018629 -0.000013703 -0.000005507 0.000001105 0.000005206 0.000013651 0.000002769 -0.000003211 -0.000003320 -0.000008602 -0.000024687 0.000004909 0.000002248 0.000000510 -0.000012487 -0.000012337 -0.000013976 -0.000035863 -0.000017458 0.000005924 -0.000002682 0.000003237 0.000006425 0.000007338 -0.000000389 -0.000003119 0.000006705 -0.000014904 0.000000152 0.000000581 0.000009208 0.000015006 0.000011422 0.000010357 -0.000000537 -0.000007270 -0.000003382 -0.000000144 -0.000006057 -0.000002177 -0.000001793 -0.000000137 -0.000000941 0.000001820 -0.000006738 0.000003776 -0.000000150 0.000001069 -0.000007111 0.000000508 -0.000001568 -0.000007500 -0.000000903 0.000002766 -0.000007135 0.000000111 0.000001648 0.000008431 -0.000001085 0.000001976 0.000006563 0.000000559 0.000005226 0.000003089 -0.000001255 0.000005415 0.000008368 0.000002222 0.000005826 0.000004153 172.16339999999997 AuxInfo=1/0/N:11,10,9,8,6,5,12,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.2,11.1/rA:24SO1N2NC3C3C3CCCCC3HHHHHHHHHHHH/rB:;;;s1;s3s5;s1s3;s5;s7;s6;s9;s2s4s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000236571 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H12N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.16339999999997 0 1 AuxInfo=1/0/N:11,10,9,8,6,5,12,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.2,11.1/rA:24SO1N2NC3C3C3CCCCC3HHHHHHHHHHHH/rB:;;;s1;s3s5;s1s3;s5;s7;s6;s9;s2s4s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19444.inp" -scrdir="/scratch/" chk=000236571-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 000236571 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000148 0.000046 0.119450 0.035065 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.796187e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 782.4694731278 152 348 152 49 49 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 AuxInfo=1/0/N:11,10,9,8,6,5,12,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.2,11.1/rA:24SO1N2NC3C3C3CCCCC3HHHHHHHHHHHH/rB:;;;s1;s3s5;s1s3;s5;s7;s6;s9;s2s4s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.856385 0.000000 2.664053 5.975065 0.000000 3.766721 2.326109 4.474289 0.000000 1.818596 3.769211 2.372056 2.849165 0.000000 2.645732 4.749437 1.411385 3.529113 1.393712 0.000000 1.850145 6.144652 1.319715 4.646090 2.537491 2.284490 0.000000 2.890497 2.454040 3.828347 2.487483 1.503416 2.616985 4.018103 0.000000 2.917524 7.522047 2.518663 5.915986 4.014073 3.736617 1.503768 5.465492 0.000000 4.126534 5.010653 2.502847 4.009659 2.590207 1.506922 3.668217 3.238699 5.015524 0.000000 3.486100 7.817985 3.560113 5.985823 4.757263 4.647224 2.552283 6.106353 1.551643 5.934467 0.000000 3.758147 1.264402 4.743801 1.379198 2.609579 3.571471 4.921161 1.552705 6.306092 3.999188 6.625089 0.000000 3.773723 2.732904 4.165524 3.153628 2.149382 2.812185 4.622065 1.105785 6.110034 2.935304 6.905277 2.138381 0.000000 2.979155 2.662704 4.493323 3.226923 2.168677 3.441192 4.431931 1.104222 5.774616 4.202324 6.421991 2.135955 1.759479 0.000000 3.823939 8.214751 2.606467 6.545287 4.596876 3.992657 2.106823 6.094712 1.104396 5.037430 2.190696 6.972503 6.600778 6.511538 0.000000 3.113644 7.936012 3.252448 6.561335 4.435027 4.346938 2.148655 5.802253 1.106857 5.674786 2.184393 6.779201 6.450124 5.918592 1.782090 0.000000 4.514732 4.284766 3.438307 3.710965 2.752197 2.176193 4.460003 2.841328 5.893268 1.101664 6.753159 3.460042 2.264798 3.825659 6.029874 6.496237 0.000000 4.687688 5.901472 2.801504 5.079827 3.297310 2.154592 4.017319 3.983153 5.238093 1.104919 6.355425 4.946907 3.533149 4.814036 5.096673 5.795761 1.791808 0.000000 4.700528 5.476288 2.792776 4.143126 3.311248 2.157610 4.017009 4.007840 5.226209 1.105017 5.963966 4.451881 3.805260 5.046474 5.132323 6.041641 1.788220 1.776745 0.000000 3.134107 7.358376 4.002468 5.640099 4.633325 4.844615 2.844203 5.824214 2.207851 6.237205 1.104763 6.239303 6.738505 6.008868 3.115379 2.552263 6.922662 6.766604 6.357329 0.000000 4.480810 8.906054 4.474698 7.075805 5.817164 5.657691 3.497540 7.177973 2.193107 6.906885 1.104545 7.721783 7.966303 7.448765 2.529287 2.512428 7.773450 7.242012 6.906706 1.788294 0.000000 3.854914 7.680517 3.504656 5.644012 4.804783 4.542057 2.819047 6.134352 2.199750 5.675310 1.104029 6.470543 6.900432 6.611987 2.541999 3.105612 6.501448 6.186749 5.511685 1.788684 1.789992 0.000000 3.189895 3.235925 3.616933 1.019890 2.413152 2.874605 3.785130 2.634374 5.008079 3.534499 5.065536 2.094276 3.356266 3.458311 5.593463 5.733270 3.519616 4.600446 3.580508 4.821326 6.155898 4.676078 0.000000 4.662452 2.568266 5.366211 1.019336 3.865275 4.481084 5.522703 3.426868 6.707506 4.843780 6.601576 2.072809 4.020958 4.080410 7.334801 7.392678 4.494393 5.935107 4.829093 6.211131 7.662536 6.165390 1.768494 0.000000 C8H12N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.16339999999997 AuxInfo=1/0/N:11,10,9,8,6,5,12,7,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.2,11.1/rA:24SO1N2NC3C3C3CCCCC3HHHHHHHHHHHH/rB:;;;s1;s3s5;s1s3;s5;s7;s6;s9;s2s4s8;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4027041 0.4663698 0.4062820 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= 5050 NPrTT= 25040 LenC2= 4688 LenP2D= 15614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.82D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -893.791183213146 -893.550996027571 0.240187185575 -893.967076374651 -0.416080347080 -894.038939223862 -0.071862849212 -894.085085888709 -0.046146664847 -894.124140678976 -0.039054790266 -894.131571359220 -0.007430680244 -894.132024351380 -0.000452992160 -894.132114767350 -0.000090415969 -894.132120016272 -0.000005248922 -894.132103977152 0.000016039120 -894.132103750029 0.000000227123 -894.132104120850 -0.000000370821 -894.132104145890 -0.000000025040 -894.132104179518 -0.000000033629 -894.132104179852 -0.000000000334 -894.132104179940 -0.000000000087 -894.132104179932 0.000000000008 -894.132104180 18 8.906676038943e+02 -3.666481706048e+03 1.099212524846e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 402653184 MDV= 334952193 LenX= 334952193 LenY= 334928648 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408896. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.73D-15 1.33D-09 XBig12= 2.73D+02 9.91D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.73D-15 1.33D-09 XBig12= 1.10D+02 1.93D+00. 72 vectors produced by pass 2 Test12= 6.73D-15 1.33D-09 XBig12= 5.04D-01 6.72D-02. 72 vectors produced by pass 3 Test12= 6.73D-15 1.33D-09 XBig12= 2.47D-04 1.45D-03. 46 vectors produced by pass 4 Test12= 6.73D-15 1.33D-09 XBig12= 2.56D-08 2.48D-05. 5 vectors produced by pass 5 Test12= 6.73D-15 1.33D-09 XBig12= 3.70D-12 2.29D-07. 2 vectors produced by pass 6 Test12= 6.73D-15 1.33D-09 XBig12= 7.32D-16 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 341 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.110 0.683 113.145 -7.683 7.623 87.900 278.246 -15.291 230.497 -30.461 40.332 155.438 (Enter /mnt/data/applications/G09/g09/l716.exe) PT860.100S 2017-12-16T01:04:05.000+01:00 -88.12212 -18.73426 -14.02566 -14.01077 -10.01050 -9.97404 -9.95174 -9.95037 -9.92895 -9.92165 -9.90424 -9.90069 -7.72366 -5.74510 -5.74110 -5.73560 -0.94766 -0.89413 -0.83252 -0.75262 -0.73492 -0.69634 -0.67592 -0.61949 -0.58124 -0.54646 -0.51990 -0.50002 -0.48968 -0.43835 -0.42089 -0.41474 -0.39910 -0.39365 -0.38480 -0.37075 -0.36588 -0.35301 -0.34569 -0.33646 -0.32965 -0.32361 -0.31446 -0.31175 -0.25658 -0.23316 -0.23009 -0.22337 -0.19846 -0.06760 -0.02489 -0.02247 -0.00032 0.03787 0.05655 0.08784 0.09503 0.10193 0.10493 0.12253 0.13212 0.13823 0.14627 0.15622 0.15832 0.16396 0.17300 0.17842 0.18404 0.18797 0.20138 0.21418 0.21681 0.23804 0.25342 0.25986 0.26866 0.28840 0.29500 0.30559 0.30893 0.31569 0.32000 0.33363 0.34579 0.36847 0.38159 0.38472 0.39853 0.40916 0.42087 0.43873 0.45130 0.45756 0.47268 0.47754 0.49674 0.51368 0.52878 0.53726 0.54131 0.55458 0.59061 0.60040 0.63738 0.65307 0.67679 0.70243 0.74246 0.78693 0.79455 0.82695 0.84684 0.85602 0.86156 0.90627 0.91736 0.94094 0.95085 0.98208 0.99896 1.04514 1.06226 1.06982 1.08435 1.09633 1.11413 1.11652 1.14035 1.19387 1.25912 1.29966 1.32427 1.39152 1.43616 1.66971 5.09536 5.11199 5.23135 7.44650 22.36417 22.43121 22.45302 22.58244 22.60715 22.62935 22.64020 22.69742 31.44358 31.52473 41.54973 191.70925 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O N N C C C C C C C C H H H H H H H H H H H H 0.227008 -0.261598 -0.013932 -0.599721 -0.309550 0.266786 -0.132308 -0.582904 -0.436408 -0.769607 -0.661115 0.206087 0.256393 0.264160 0.244542 0.226571 0.226003 0.247902 0.243979 0.220488 0.226973 0.229711 0.348453 0.332087 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O N N C C C C C C C C 0.227008 -0.261598 -0.013932 0.080819 -0.309550 0.266786 -0.132308 -0.062351 0.034705 -0.051723 0.016057 0.206087 0.00000 -1.35948523e+00 1.48883417e-01 5.94258045e-01 1.57110132e+02 6.83165921e-01 1.13144743e+02 -7.68293854e+00 7.62277169e+00 8.78999759e+01 -8.5308 -0.0021 0.0002 0.0025 6.0574 8.3051 18.4077 27.9663 40.2807 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1837 27.6156 40.1840 61.0188 86.8829 140.3041 176.7848 194.3423 253.2192 266.4517 287.7588 333.1571 370.0649 435.9584 489.0460 516.4579 522.1069 526.6830 563.8559 572.4139 630.3290 640.1917 654.7865 718.9139 787.2126 826.5373 847.5113 926.5801 955.2335 1012.0219 1041.5149 1054.3484 1058.7052 1071.3786 1145.0226 1169.2044 1215.4831 1258.8413 1268.3298 1297.4667 1315.9688 1339.5148 1389.2769 1402.6124 1439.3971 1455.6130 1459.5187 1469.2869 1474.7175 1481.1732 1527.2889 1555.5234 1576.2714 1649.0759 2987.6681 2990.9123 2998.0825 3012.9520 3063.2770 3068.8667 3070.5161 3088.8116 3095.5946 3107.0083 3508.2770 3665.3720 2.4720 5.4315 4.6959 4.4788 1.0442 4.1996 3.9237 1.4180 2.0131 2.3916 2.6792 5.4598 3.9098 4.2216 1.8141 3.6011 5.7910 4.3054 2.2065 1.6057 5.1144 4.4366 1.5540 4.7807 1.2947 4.1320 2.9802 2.1639 1.9956 2.5989 1.4967 2.4297 1.8667 1.6032 2.3137 2.7765 1.2389 1.2026 1.7793 3.0251 1.8106 2.9345 1.1988 1.2646 1.1055 1.0778 1.0537 1.1180 1.0421 1.0712 8.4366 4.8916 1.3892 4.9164 1.0348 1.0373 1.0623 1.0619 1.0990 1.0987 1.0980 1.0998 1.1017 1.0986 1.0446 1.1042 0.0005 0.0024 0.0045 0.0098 0.0046 0.0487 0.0723 0.0316 0.0761 0.1000 0.1307 0.3570 0.3155 0.4727 0.2556 0.5659 0.9301 0.7037 0.4133 0.3100 1.1972 1.0713 0.3926 1.4558 0.4727 1.6632 1.2612 1.0946 1.0729 1.5683 0.9566 1.5914 1.2327 1.0843 1.7873 2.2363 1.0785 1.1229 1.6864 3.0004 1.8474 3.1023 1.3632 1.4659 1.3495 1.3455 1.3224 1.4221 1.3354 1.3847 11.5947 6.9735 2.0336 7.8773 5.4423 5.4671 5.6257 5.6794 6.0760 6.0967 6.0994 6.1822 6.2201 6.2485 7.5752 8.7406 0.0657 4.0958 6.5789 0.2876 0.1140 5.1513 0.3080 1.4522 4.0773 0.4795 8.8304 9.2418 3.6401 2.2367 8.6150 5.0364 1.8601 14.4831 78.3155 100.6886 8.8688 10.4465 59.6532 5.1892 2.6483 4.2726 2.0825 34.0201 2.8516 9.9009 3.8549 12.6712 4.1559 12.7716 31.5126 2.6602 5.1325 2.2529 31.0399 21.5781 3.8971 88.5643 8.4324 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