Gaussian 09 GINC-KIMIK2021 CBGUSER 000220375 EM64L-G09RevD.01 5-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 250.14279999999985 0 1 AuxInfo=1/0/N:15,19,17,18,14,16,9,7,11,10,8,13,12,6,2,3,4,5,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,15.1,16.1,17.1,18.1/rA:34OO1O1O1O1NCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s9;s2s8;s1s3s8;s6s10;s10;s11;s13;s14;s16s17;s1;s7;s7;s8;s9;s9;s14;s15;s15;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24366.inp" -scrdir="/scratch/" chk=000220375.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 000220375 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 13 14 14 15 15 15 16 16 17 17 18 19 19 19 12 19 11 12 6 6 13 8 9 20 21 11 12 22 10 23 24 13 14 15 16 17 25 26 27 28 18 29 18 30 31 32 33 34 1.3761 1.4554 1.2063 1.2079 1.2204 1.2245 1.4742 1.5364 1.5372 1.113 1.1092 1.5421 1.5157 1.1272 1.4993 1.1133 1.1172 1.4098 1.4089 1.4932 1.4121 1.3919 1.0921 1.1019 1.0961 1.1075 1.3885 1.0967 1.4039 1.0919 1.0899 1.0954 1.0953 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 12 4 4 5 8 8 8 9 9 20 7 7 7 11 11 12 7 7 7 10 10 23 9 9 13 2 2 8 1 1 3 6 6 10 10 10 17 11 11 11 26 26 27 13 13 18 14 14 18 16 16 17 1 1 1 32 32 33 1 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 5 13 13 9 20 21 20 21 21 11 12 22 12 22 22 10 23 24 23 24 24 13 14 14 8 15 15 3 8 8 10 16 16 17 25 25 26 27 28 27 28 28 18 29 29 18 30 30 17 31 31 32 33 34 33 34 34 116.1668 123.6229 117.5007 118.8709 113.223 108.9127 109.1 109.1027 109.704 106.5801 110.5356 114.0117 107.7883 110.972 107.8296 105.3432 110.7626 110.2068 109.3607 110.835 110.9182 104.5856 123.4655 118.5884 117.944 121.6663 123.4642 114.8656 121.7067 112.0696 126.1771 122.8067 116.3812 120.8112 121.1908 118.9296 119.8796 111.1787 113.3813 111.2728 107.4432 106.2515 106.9395 120.0726 119.2368 120.6905 120.3125 120.0003 119.687 119.6598 120.2361 120.104 110.3944 108.4067 102.7851 110.7056 112.2173 112.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 19 19 12 12 12 4 4 5 5 9 9 9 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 7 7 12 12 22 22 7 7 11 11 22 22 7 7 23 23 24 24 9 9 14 14 9 9 13 13 2 2 2 8 8 8 6 6 10 10 10 10 25 25 13 13 29 29 14 14 30 30 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 12 12 19 19 19 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 8 32 33 34 10 16 10 16 11 12 22 11 12 22 11 12 22 10 23 24 10 23 24 10 23 24 2 15 2 15 2 15 1 3 1 3 1 3 13 14 13 14 13 14 6 16 6 16 17 25 17 25 26 27 28 26 27 28 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 -5.707 176.6292 47.2109 -74.2069 167.0806 160.7304 -18.9187 -20.0839 160.2671 49.2765 -76.5461 166.8938 -72.2875 161.89 45.3299 171.7453 45.9228 -70.6373 175.6922 -61.2921 53.149 -62.8506 60.165 174.6062 53.5598 176.5755 -68.9834 -106.1354 73.1602 21.3779 -159.3265 136.2726 -44.4319 29.4298 -148.1078 -96.1627 86.2997 147.4013 -30.1363 86.3864 -94.1571 -36.2649 143.1917 -151.9814 27.4751 -1.2541 178.3798 179.2861 -1.08 -179.0498 0.9654 0.437 -179.5478 -7.8571 -129.0382 110.3667 172.8616 51.6805 -68.9146 -179.2949 0.8459 1.0485 -178.8106 0.248 -179.9012 -179.7673 0.0835 -0.3419 179.7998 179.5152 -0.3431 -0.299 179.5595 179.8498 -0.2918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 9339 LenP2D= 30452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.41D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00252 0.00313 0.00529 0.00607 0.00699 0.00900 0.01086 0.01496 0.01721 0.02018 0.02033 0.02057 0.02093 0.02119 0.02130 0.02165 0.02816 0.02997 0.03781 0.03955 0.04445 0.04911 0.05043 0.05367 0.05544 0.06993 0.07377 0.07423 0.08598 0.09146 0.10192 0.10342 0.10578 0.12549 0.13112 0.15276 0.15834 0.15978 0.15989 0.16000 0.16021 0.16028 0.16107 0.16178 0.16346 0.18685 0.21253 0.21984 0.22208 0.22438 0.22594 0.23460 0.24237 0.24870 0.24990 0.25085 0.25471 0.26389 0.27831 0.28013 0.28639 0.29613 0.30411 0.30769 0.31532 0.31890 0.32333 0.32701 0.32776 0.32933 0.33227 0.33437 0.33621 0.34121 0.34155 0.34194 0.34411 0.34552 0.34561 0.34698 0.34853 0.36626 0.38516 0.38938 0.41034 0.43120 0.45220 0.46524 0.47044 0.50265 0.61155 0.71739 0.94519 0.98349 1.01502 RFO step: Lambda=-2.41455252D-07. 1 2 3 0.00164955 0.00000176 0.00000000 0.00000130 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.63761 2.80674 2.37473 2.36297 2.43863 2.44766 2.80645 2.95140 2.93950 2.08681 2.08869 2.94151 2.88684 2.09246 2.87237 2.08346 2.08390 2.69360 2.68627 2.86997 2.67766 2.66401 2.07107 2.08007 2.09016 2.09060 2.65550 2.06584 2.67549 2.06976 2.06804 2.08405 2.08269 2.07693 2.00822 2.14791 2.05960 2.07546 2.00086 1.89498 1.88747 1.89300 1.90781 1.87594 1.93528 2.02425 1.87784 1.91187 1.86871 1.83687 1.94339 1.90498 1.89151 1.93983 1.89920 1.88333 2.20287 2.05862 2.02161 2.11552 2.14207 2.02530 2.14156 1.97696 2.16464 2.12767 2.01432 2.14120 2.13629 2.05577 2.09110 1.91776 1.92791 1.92987 1.91208 1.90348 1.87206 2.08805 2.07351 2.12162 2.09622 2.09120 2.09573 2.08270 2.09481 2.10567 1.92365 1.91666 1.83021 1.90767 1.94243 1.94218 -0.05826 3.07486 1.08702 -1.01562 -3.10395 2.71435 -0.42417 -0.44871 2.69595 0.80763 -1.38705 2.84580 -1.31197 2.77653 0.72620 2.94075 0.74606 -1.30427 3.03541 -1.09978 0.94709 -1.12708 1.02091 3.06778 0.91337 3.06136 -1.17495 -1.85544 1.26104 0.40072 -2.76598 2.38397 -0.78273 0.46260 -2.68759 -1.74390 1.38909 2.53552 -0.61467 1.59939 -1.55678 -0.52852 2.59849 -2.60004 0.52697 -0.02389 3.11441 3.13202 -0.01288 -3.13747 -0.00273 -0.00895 3.12579 -0.04961 -2.16116 2.05248 3.11751 1.00597 -1.06358 -3.11890 0.02075 0.02579 -3.11774 0.01777 -3.13354 -3.11684 0.01503 -0.01640 3.12749 3.12719 -0.01211 -0.00459 3.13470 -3.13643 0.00285 -0.00007 0.00005 -0.00002 0.00003 0.00008 -0.00002 -0.00017 0.00003 0.00008 -0.00003 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00002 0.00002 -0.00001 0.00002 0.00007 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00005 0.00001 0.00006 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00010 0.00007 0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00004 -0.00001 -0.00003 0.00008 -0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 -0.00002 -0.00003 -0.00001 -0.00004 0.00006 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00009 -0.00004 0.00000 0.00004 -0.00003 -0.00002 0.00005 0.00004 0.00000 -0.00004 0.00000 0.00002 0.00001 0.00005 -0.00008 -0.00002 0.00005 0.00006 -0.00006 -0.00008 0.00002 0.00001 0.00006 -0.00004 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00003 -0.00006 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00001 0.00004 0.00002 0.00000 -0.00011 -0.00012 -0.00062 -0.00063 -0.00059 0.00148 0.00169 0.00126 0.00147 -0.00003 -0.00012 -0.00012 -0.00004 -0.00013 -0.00013 -0.00001 -0.00010 -0.00010 0.00014 0.00012 0.00012 0.00012 0.00009 0.00010 0.00009 0.00007 0.00008 0.00002 0.00015 0.00008 0.00022 0.00005 0.00018 0.00067 0.00067 0.00061 0.00061 0.00069 0.00068 -0.00013 -0.00005 -0.00019 -0.00010 -0.00016 -0.00008 0.00052 0.00030 0.00044 0.00022 -0.00019 -0.00005 -0.00012 0.00003 0.00018 0.00018 0.00023 0.00005 0.00005 0.00010 -0.00039 -0.00028 -0.00018 -0.00006 -0.00001 0.00005 -0.00016 -0.00010 0.00004 0.00010 -0.00008 -0.00002 0.00006 -0.00001 0.00000 -0.00007 -0.00014 0.00017 -0.00004 -0.00001 0.00007 -0.00003 -0.00043 0.00015 0.00021 -0.00006 -0.00002 -0.00011 -0.00006 -0.00003 -0.00001 0.00001 -0.00002 0.00009 0.00000 0.00003 0.00013 -0.00001 -0.00001 0.00000 0.00006 -0.00003 -0.00009 0.00002 0.00004 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00015 -0.00002 0.00001 0.00001 -0.00003 0.00008 -0.00001 0.00001 -0.00016 0.00012 -0.00002 -0.00040 0.00008 0.00020 0.00004 0.00012 -0.00003 -0.00014 -0.00008 0.00007 0.00014 0.00005 -0.00012 0.00004 0.00007 0.00012 -0.00002 -0.00009 0.00015 -0.00014 -0.00001 0.00007 0.00010 -0.00018 0.00002 -0.00004 0.00003 0.00000 -0.00017 0.00026 -0.00013 0.00009 -0.00005 0.00012 -0.00018 0.00007 -0.00002 0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00008 0.00000 -0.00007 0.00004 -0.00006 0.00018 0.00014 0.00039 0.00041 0.00044 -0.00015 0.00021 0.00007 0.00043 -0.00037 -0.00031 -0.00028 -0.00042 -0.00036 -0.00033 -0.00059 -0.00053 -0.00050 -0.00092 -0.00095 -0.00101 -0.00083 -0.00086 -0.00092 -0.00077 -0.00080 -0.00086 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-0.00003 -0.00001 0.00000 -0.00014 0.00027 -0.00014 0.00012 -0.00012 0.00014 -0.00023 0.00009 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00007 -0.00007 0.00007 0.00003 -0.00023 -0.00022 -0.00015 0.00133 0.00190 0.00133 0.00190 -0.00040 -0.00042 -0.00039 -0.00046 -0.00048 -0.00045 -0.00061 -0.00063 -0.00060 -0.00078 -0.00083 -0.00089 -0.00071 -0.00077 -0.00082 -0.00067 -0.00073 -0.00079 -0.00149 -0.00124 -0.00181 -0.00156 -0.00158 -0.00133 0.00231 0.00227 0.00242 0.00238 0.00229 0.00224 -0.00062 -0.00054 -0.00052 -0.00044 -0.00069 -0.00061 0.00101 0.00041 0.00094 0.00033 -0.00029 -0.00010 -0.00022 -0.00002 0.00276 0.00302 0.00309 0.00250 0.00276 0.00283 -0.00079 -0.00065 -0.00022 -0.00007 0.00001 0.00000 -0.00019 -0.00020 -0.00001 0.00010 -0.00016 -0.00005 0.00011 0.00000 0.00012 0.00001 2.63741 2.80689 2.37467 2.36294 2.43868 2.44759 2.80608 2.95155 2.93970 2.08675 2.08867 2.94137 2.88676 2.09245 2.87235 2.08349 2.08385 2.69369 2.68631 2.86999 2.67782 2.66398 2.07106 2.08006 2.09021 2.09058 2.65539 2.06585 2.67552 2.06977 2.06804 2.08402 2.08268 2.07694 2.00846 2.14785 2.05961 2.07551 2.00080 1.89504 1.88752 1.89305 1.90765 1.87602 1.93526 2.02387 1.87793 1.91213 1.86868 1.83697 1.94341 1.90490 1.89137 1.93982 1.89935 1.88339 2.20282 2.05863 2.02166 2.11566 2.14202 2.02522 2.14170 1.97679 2.16466 2.12772 2.01444 2.14101 2.13633 2.05575 2.09110 1.91776 1.92777 1.93015 1.91194 1.90360 1.87194 2.08818 2.07329 2.12171 2.09620 2.09121 2.09573 2.08268 2.09484 2.10566 1.92367 1.91668 1.83021 1.90765 1.94250 1.94211 -0.05819 3.07489 1.08678 -1.01584 -3.10410 2.71568 -0.42227 -0.44738 2.69785 0.80723 -1.38748 2.84541 -1.31243 2.77605 0.72575 2.94014 0.74543 -1.30486 3.03464 -1.10062 0.94621 -1.12779 1.02014 3.06696 0.91270 3.06063 -1.17573 -1.85693 1.25980 0.39891 -2.76754 2.38239 -0.78406 0.46492 -2.68532 -1.74148 1.39146 2.53781 -0.61243 1.59877 -1.55732 -0.52905 2.59804 -2.60073 0.52637 -0.02287 3.11481 3.13295 -0.01255 -3.13776 -0.00283 -0.00917 3.12577 -0.04685 -2.15813 2.05556 3.12001 1.00873 -1.06076 -3.11969 0.02011 0.02558 -3.11781 0.01778 -3.13354 -3.11703 0.01484 -0.01641 3.12759 3.12702 -0.01216 -0.00447 3.13469 -3.13631 0.00286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000027 0.006809 0.001649 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.169010e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 13 14 14 15 15 15 16 16 17 17 18 19 19 19 12 19 11 12 6 6 13 8 9 20 21 11 12 22 10 23 24 13 14 15 16 17 25 26 27 28 18 29 18 30 31 32 33 34 1.3958 1.4853 1.2567 1.2504 1.2905 1.2952 1.4851 1.5618 1.5555 1.1043 1.1053 1.5566 1.5277 1.1073 1.52 1.1025 1.1028 1.4254 1.4215 1.5187 1.417 1.4097 1.096 1.1007 1.1061 1.1063 1.4052 1.0932 1.4158 1.0953 1.0944 1.1028 1.1021 1.0991 -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 = -0.0002|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 12 4 4 5 8 8 8 9 9 20 7 7 7 11 11 12 7 7 7 10 10 23 9 9 13 2 2 8 1 1 3 6 6 10 10 10 17 11 11 11 26 26 27 13 13 18 14 14 18 16 16 17 1 1 1 32 32 33 1 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 5 13 13 9 20 21 20 21 21 11 12 22 12 22 22 10 23 24 23 24 24 13 14 14 8 15 15 3 8 8 10 16 16 17 25 25 26 27 28 27 28 28 18 29 29 18 30 30 17 31 31 32 33 34 33 34 34 115.0624 123.0661 118.0065 118.9153 114.6408 108.5746 108.1443 108.461 109.3094 107.4837 110.8832 115.9808 107.592 109.5422 107.0692 105.2447 111.3482 109.1471 108.3758 111.1442 108.8159 107.9067 126.2151 117.9505 115.8296 121.2106 122.7314 116.0414 122.7021 113.2715 124.0245 121.9064 115.4118 122.6816 122.4004 117.7872 119.8112 109.8793 110.4611 110.5735 109.5539 109.0612 107.2612 119.6363 118.8036 121.56 120.1044 119.8167 120.0765 119.3297 120.024 120.6462 110.2172 109.8166 104.8634 109.3017 111.293 111.2788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 19 19 12 12 12 4 4 5 5 9 9 9 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 7 7 12 12 22 22 7 7 11 11 22 22 7 7 23 23 24 24 9 9 14 14 9 9 13 13 2 2 2 8 8 8 6 6 10 10 10 10 25 25 13 13 29 29 14 14 30 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 12 12 19 19 19 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 8 32 33 34 10 16 10 16 11 12 22 11 12 22 11 12 22 10 23 24 10 23 24 10 23 24 2 15 2 15 2 15 1 3 1 3 1 3 13 14 13 14 13 14 6 16 6 16 17 25 17 25 26 27 28 26 27 28 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 -3.3379 176.1767 62.2814 -58.1908 -177.8433 155.5207 -24.3032 -25.7095 154.4667 46.2738 -79.4722 163.0525 -75.1705 159.0834 41.6082 168.4924 42.7463 -74.7289 173.9164 -63.0128 54.2644 -64.5772 58.4936 175.7709 52.3323 175.4031 -67.3196 -106.3087 72.2524 22.9596 -158.4792 136.5915 -44.8473 26.5052 -153.9876 -99.9183 79.5889 145.2747 -35.2181 91.6383 -89.1971 -30.2822 148.8824 -148.9712 30.1934 -1.3686 178.4424 179.4513 -0.7377 -179.764 -0.1564 -0.5128 179.0947 -2.8426 -123.8253 117.5983 178.6203 57.6376 -60.9388 -178.6997 1.1892 1.4779 -178.6332 1.0183 -179.5388 -178.5816 0.8613 -0.9396 179.1919 179.1747 -0.6938 -0.2628 179.6048 -179.7043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.14279999999985 AuxInfo=1/0/N:15,19,17,18,14,16,9,7,11,10,8,13,12,6,2,3,4,5,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,15.1,16.1,17.1,18.1/rA:34OO1O1O1O1NCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s9;s2s8;s1s3s8;s6s10;s10;s11;s13;s14;s16s17;s1;s7;s7;s8;s9;s9;s14;s15;s15;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.283549 0.000000 2.258359 3.409564 0.000000 7.078436 6.337955 8.309891 0.000000 5.376054 4.421961 6.298445 2.154887 0.000000 5.880371 5.336333 7.115952 1.220376 1.224474 0.000000 2.746462 3.363483 3.659106 4.800131 2.962494 3.588360 0.000000 2.399673 2.405496 2.432662 5.943302 3.886284 4.771285 1.536436 0.000000 2.881292 3.332463 4.464240 4.213369 2.741489 3.035414 1.537201 2.566358 0.000000 3.989612 4.804603 5.743411 3.584157 2.858680 2.532374 2.498971 3.880688 1.499284 0.000000 3.282492 1.206287 3.251921 5.757384 3.681344 4.710643 2.530034 1.542121 2.936073 4.365728 0.000000 1.376138 2.781678 1.207941 7.177974 5.227436 5.976210 2.559912 1.515678 3.258265 4.548617 2.519633 0.000000 5.307657 5.580778 6.878439 2.307434 2.327219 1.474245 3.346265 4.757327 2.562484 1.409758 5.038126 5.692505 0.000000 4.114569 5.729306 6.104585 4.709623 4.248070 3.794486 3.353183 4.676940 2.500857 1.408867 5.396278 4.973431 2.415323 0.000000 4.681405 2.381437 4.480076 5.296619 3.235249 4.428949 3.180359 2.558188 3.687070 4.880923 1.493204 3.844970 5.161573 6.113087 0.000000 6.421353 6.971134 8.100947 2.699024 3.543406 2.453069 4.594194 6.070583 3.850760 2.453744 6.442645 6.923461 1.412120 2.793543 6.540864 0.000000 5.458006 7.073516 7.434108 4.909829 5.005968 4.263037 4.578874 5.986990 3.793616 2.439936 6.707707 6.324905 2.790873 1.391860 7.296978 2.414189 0.000000 6.484063 7.616207 8.341100 4.080672 4.726761 3.741110 5.095925 6.589671 4.328345 2.830097 7.160318 7.191175 2.426342 2.425035 7.484885 1.388521 1.403929 0.000000 1.455409 4.282112 2.669895 8.417474 6.796266 7.236390 4.181411 3.746644 4.205787 5.167622 4.523975 2.403836 6.546497 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8.763681 7.370912 7.591087 4.694265 4.502533 4.548570 5.281689 5.247534 3.312644 6.704152 4.841032 6.725758 7.564721 5.953106 7.244927 1.099066 5.793954 4.377643 5.298441 5.268184 3.573665 3.813124 7.312134 7.218111 6.991976 8.630825 5.986034 8.135675 1.817827 1.817079 0.000000 0.5692575 0.2330331 0.1756144 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= 216 216 216 216 216 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 9264 LenP2D= 30018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.80D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 216 216 216 216 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -933.479390122619 -933.540339375976 -0.060949253357 -931.168368249905 2.371971126071 -933.721502942714 -2.553134692810 -933.670881054492 0.050621888222 -933.882259141099 -0.211378086608 -933.908102806760 -0.025843665661 -933.932286400572 -0.024183593812 -933.985207213920 -0.052920813348 -933.985710869719 -0.000503655799 -933.985925432578 -0.000214562859 -933.985960956058 -0.000035523481 -933.985853142438 0.000107813621 -933.985832530653 0.000020611785 -933.985856526171 -0.000023995519 -933.985857420908 -0.000000894736 -933.985857456326 -0.000000035418 -933.985857544824 -0.000000088498 -933.985857550835 -0.000000006011 -933.985857551341 -0.000000000507 -933.985857551446 -0.000000000105 -933.985857551468 -0.000000000022 -933.985857551 22 9.309759835168e+02 -5.109994740907e+03 1.782015870558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21492833e+00 1.73764324e+00 -5.58239512e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014578893 -0.000209258 0.005509819 0.029888742 0.014212433 0.071397049 0.064164625 0.002408318 -0.020629289 -0.077871282 -0.053448305 0.017563320 0.082430909 -0.032755298 -0.020157108 -0.009313762 0.066930417 0.003070412 -0.007103638 -0.001602292 -0.009441937 0.008660955 -0.002656729 -0.019644850 0.009488637 -0.000477020 0.018254409 0.009133191 -0.005559801 0.003678535 -0.020290324 -0.008476046 -0.062478691 -0.047690203 -0.009782026 0.009222259 -0.010416206 0.014926359 -0.001154739 0.005303729 0.002384001 0.000399785 -0.009082285 -0.021527041 0.001473091 -0.006261531 -0.016222828 -0.001199153 -0.005731705 0.012297073 -0.001088729 -0.008236760 0.006697596 -0.000607814 -0.002083378 0.004656116 0.002456349 0.002837334 0.004151530 0.003259708 0.000672840 -0.001066600 0.001860454 -0.002621923 0.003034297 0.010889768 -0.000530205 0.003134892 -0.005673134 -0.007359090 -0.003578392 -0.008228516 0.002457723 -0.000021314 0.001068046 0.001721798 0.001731680 0.002509996 0.002476272 0.002398535 -0.006139527 0.001437386 0.002447773 -0.001102746 0.002186641 0.000540209 0.000259304 -0.000374167 0.002486289 0.000112044 -0.003116595 0.000455562 -0.000459141 0.003534076 0.003334542 -0.001789132 0.004599873 0.002478931 0.003548491 0.001667213 0.006676398 0.003261669 0.082430909 0.020578197 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -934.012052423875 -934.012273389820 -0.000220965944 -934.012274254031 -0.000000864212 -934.012268904526 0.000005349505 -934.012274981734 -0.000006077208 -934.012255378210 0.000019603524 -934.012255569935 -0.000000191725 -934.012255432966 0.000000136969 -934.012255575879 -0.000000142913 -934.012255604953 -0.000000029074 -934.012255607244 -0.000000002291 -934.012255607340 -0.000000000096 -934.012255607351 -0.000000000011 -934.012255607 13 9.297074928487e+02 -5.043172035212e+03 1.749474701657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815977 -18.808850 -18.808817 -18.766476 -18.765261 -14.219444 -10.034943 -10.004026 -9.983891 -9.957771 -9.956085 -9.943392 -9.941790 -9.938611 -9.938352 -9.935656 -9.920757 -9.913488 -9.901453 -1.117705 -1.015299 -0.963517 -0.961150 -0.936225 -0.825037 -0.759884 -0.747407 -0.726788 -0.681267 -0.675057 -0.653070 -0.635933 -0.586687 -0.565820 -0.542732 -0.529368 -0.501284 -0.489869 -0.478838 -0.464498 -0.457827 -0.445445 -0.440834 -0.434086 -0.431218 -0.415440 -0.412426 -0.407034 -0.396574 -0.390384 -0.381091 -0.372231 -0.361927 -0.358638 -0.352093 -0.349307 -0.340404 -0.331133 -0.321833 -0.319250 -0.312100 -0.302014 -0.276251 -0.268419 -0.264657 -0.263247 -0.251694 -0.242682 -0.232261 -0.210034 -0.144499 -0.076218 -0.068163 -0.058200 -0.053005 0.031370 0.045724 0.062278 0.071525 0.082982 0.089124 0.103011 0.105571 0.108986 0.115834 0.121870 0.127780 0.130184 0.139369 0.143405 0.150603 0.154163 0.165805 0.168391 0.169600 0.177589 0.180120 0.187327 0.195389 0.206321 0.213209 0.219178 0.225863 0.228857 0.238492 0.243585 0.247784 0.252864 0.261442 0.266073 0.268679 0.279136 0.293676 0.294113 0.301715 0.312802 0.321293 0.328615 0.332837 0.339981 0.344919 0.356051 0.357888 0.367702 0.369368 0.375015 0.378221 0.391322 0.397169 0.409114 0.414808 0.427990 0.445949 0.455115 0.465123 0.473788 0.478954 0.491732 0.494974 0.512366 0.522345 0.529456 0.540195 0.560620 0.565986 0.588986 0.604222 0.611154 0.618431 0.627216 0.644576 0.657285 0.676743 0.691070 0.708854 0.714673 0.720294 0.745183 0.759957 0.768812 0.801670 0.812116 0.816066 0.829362 0.850432 0.855931 0.867664 0.904381 0.907612 0.918665 0.923886 0.946382 0.954712 0.976082 1.001265 1.009745 1.041892 1.052990 1.061470 1.080319 1.096790 1.105522 1.124076 1.135876 1.149620 1.166341 1.182445 1.195320 1.269656 1.288920 1.309654 1.333556 1.365511 1.390207 1.436326 1.470201 1.584124 1.671647 1.698540 1.728927 1.748406 22.284725 22.389830 22.493975 22.504008 22.514179 22.547654 22.598288 22.623056 22.638435 22.650376 22.672789 22.684137 22.747862 31.333392 41.449952 41.497765 41.530477 41.544682 41.556308 29.116031 29.116118 29.116965 29.116650 29.116812 22.046995 15.956538 15.956748 15.953739 15.955130 15.958486 15.953900 15.955522 15.955587 15.955220 15.954321 15.957566 15.955761 15.954113 2.495652 2.487002 2.647136 2.822391 2.827386 1.572051 1.457285 1.823837 1.598105 1.512672 1.670642 1.752629 1.706093 1.513337 1.497903 1.808590 1.748169 1.881615 1.647576 1.642285 1.670471 1.880811 1.427922 1.422074 1.541647 1.527659 1.373074 1.323761 1.767167 1.307580 1.310416 1.598560 1.403691 1.287442 1.607148 1.312636 1.418224 1.330138 1.473456 1.536825 1.666974 1.616277 1.911783 2.396660 1.526854 2.267031 2.307782 1.327664 2.402992 2.436983 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2.750837 2.605017 2.736215 2.854139 2.792419 3.094425 2.795588 2.693599 2.747659 2.831007 3.093256 3.024581 3.538195 3.099952 2.995967 3.122392 4.776652 5.104918 5.179987 5.370645 5.331727 57.409434 57.408946 57.398463 57.397890 57.410739 57.403192 57.407981 57.383537 57.396965 57.403160 57.387522 57.388702 57.382997 80.066993 105.851140 105.848405 105.843057 105.839022 105.841397 9.297074928487D+02 PT4803S Tue Dec 5 23:38:57 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.272396 -0.162127 -0.203787 -0.173450 -0.196668 0.021615 -0.468203 -0.254697 -0.581894 0.457382 0.206181 0.216502 0.136434 -0.392909 -0.837755 -0.367551 -0.228058 -0.217489 -0.501907 0.258628 0.235522 0.255662 0.243650 0.284563 0.258885 0.255147 0.242013 0.308969 0.277006 0.238894 0.244447 0.246773 0.249339 0.221279 0.00000 -14.21944 -10.03494 -10.00403 -9.98389 -9.95777 -9.95609 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0.04014 -0.00097 0.00144 0.01995 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13241 0.85928 0.95246 0.88921 1.18602 1.03456 1.19282 0.40246 0.22370 0.40030 1.13256 0.85911 0.97906 0.86716 0.96193 1.33838 1.06204 0.32673 0.43369 0.23649 1.13254 0.85913 0.97759 0.85607 1.05246 1.24856 1.07347 0.21955 0.42922 0.38248 1.13277 0.85882 0.99187 0.93159 1.02008 1.22881 1.03567 0.26883 0.37159 0.35499 1.13272 0.85885 0.98505 0.94085 0.96134 1.30025 1.03449 0.22637 0.41942 0.36252 1.15968 0.83046 0.89329 0.66393 0.94104 1.00641 0.95592 0.07512 0.17508 0.28658 1.17431 0.81415 0.72382 0.66687 0.82881 0.94382 0.87671 0.05986 0.23801 0.13104 1.17429 0.81395 0.72415 0.65703 0.87534 0.85473 0.91721 0.02217 0.06476 0.13287 1.17422 0.81410 0.71893 0.72852 0.84638 0.95743 0.88429 0.06394 0.24342 0.13065 1.17444 0.81384 0.75927 0.40535 0.91069 0.91436 0.73934 -0.20780 -0.13869 0.18348 1.17472 0.81379 0.79827 0.35925 0.67779 0.91703 0.82610 0.14075 0.04605 0.03779 1.17466 0.81384 0.80692 0.26715 0.86111 0.82695 0.73578 0.06665 0.07410 0.14371 1.17438 0.81380 0.75960 0.44121 0.95413 0.76140 0.85581 -0.12706 -0.02768 0.22635 1.17439 0.81401 0.75374 0.55944 0.93439 0.91635 0.76226 0.14069 0.07920 0.24520 1.17418 0.81425 0.72481 0.73061 0.93769 0.87086 0.93733 0.22477 0.14762 0.23398 1.17439 0.81399 0.75604 0.56856 0.92136 0.94689 0.74406 0.12265 0.08368 0.22274 1.17444 0.81410 0.75932 0.53582 0.91490 0.94874 0.73189 -0.01963 0.14195 0.22756 1.17440 0.81414 0.75473 0.54543 0.94026 0.91134 0.75822 0.10299 -0.01714 0.23663 1.17437 0.81432 0.75220 0.67151 0.89310 0.78396 0.95074 0.15124 0.11897 0.18856 0.51163 0.23497 0.51275 0.25037 0.50710 0.23586 0.51121 0.24328 0.50925 0.22225 0.51381 0.22964 0.50490 0.23707 0.50397 0.25763 0.50099 0.20818 0.50728 0.21297 0.51447 0.24761 0.51384 0.24241 0.50977 0.24838 0.50862 0.23581 0.51356 0.26096 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.273219 -0.197148 -0.231088 -0.195021 -0.221860 0.012498 -0.457411 -0.236503 -0.561894 0.445706 0.208446 0.229126 0.168061 -0.379672 -0.796099 -0.354369 -0.229082 -0.221011 -0.498964 0.253400 0.236885 0.257039 0.245510 0.268499 0.256550 0.258033 0.238404 0.290835 0.279755 0.237927 0.243757 0.241854 0.255576 0.225483 0.00000 -1.15723332e+00 1.92598099e+00 -6.43970297e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9414 4.8954 -1.6368 5.9410 -122.4098 -102.3972 -113.4726 -9.4469 0.5619 6.1052 -9.6499 10.3626 -0.7127 -9.4469 0.5619 6.1052 -180.0503 49.0920 39.0070 37.0890 49.1204 10.8722 -10.4126 -9.6474 17.7818 20.4088 -5435.5944 -2026.0609 -354.7930 -243.1027 207.7983 -168.0902 -5.2319 31.4890 -13.2442 -1122.3481 -986.9712 -418.2925 81.0565 32.1142 -6.6166 0 -934.0122556 8.679E-9 5.276E-5 -7.1745001,7.7043711,-0.529871,-7.0235451,0.4177801,4.5390879 C01 [X(C13H15N1O5)] -1.1572333 1.925981 -0.6439703 @ -0.000022725 -0.000125911 -0.000010330 0.000007985 -0.000031032 -0.000026071 0.000020238 -0.000012016 -0.000026793 -0.000057962 -0.000052657 0.000021757 0.000000082 0.000029430 0.000014812 0.000053914 0.000185108 -0.000007124 -0.000001437 -0.000000883 -0.000122922 0.000075391 -0.000078638 -0.000015069 -0.000072534 0.000008619 0.000065336 0.000007661 0.000108506 -0.000011168 0.000025527 0.000067566 0.000019860 -0.000064258 0.000124164 0.000029306 0.000066999 -0.000310779 -0.000022846 -0.000001075 -0.000006115 0.000026766 -0.000059716 0.000020394 0.000017275 -0.000042056 0.000137008 -0.000006128 0.000018222 0.000027385 0.000000935 -0.000027416 -0.000067590 0.000001222 0.000014760 0.000042177 -0.000014517 0.000011871 0.000018328 0.000030930 0.000005975 0.000009401 0.000020368 -0.000008699 0.000014080 0.000021601 0.000011427 -0.000037054 0.000002935 0.000005255 -0.000020653 -0.000014731 0.000003616 -0.000011133 0.000005130 -0.000005594 -0.000008805 -0.000000612 0.000025412 -0.000007734 -0.000018417 0.000003565 -0.000010063 -0.000032626 0.000005300 -0.000020169 -0.000000375 -0.000009942 0.000005187 0.000009873 -0.000002927 0.000004339 0.000006124 0.000013384 -0.000005962 0.000003309 0.000004482 0.000006273 0.000017775 -0.000004725 -0.000000772 0.000014415 250.14279999999985 AuxInfo=1/0/N:15,19,17,18,14,16,9,7,11,10,8,13,12,6,2,3,4,5,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,15.1,16.1,17.1,18.1/rA:34OO1O1O1O1NCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s9;s2s8;s1s3s8;s6s10;s10;s11;s13;s14;s16s17;s1;s7;s7;s8;s9;s9;s14;s15;s15;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000220375 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H15NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14279999999985 0 1 AuxInfo=1/0/N:15,19,17,18,14,16,9,7,11,10,8,13,12,6,2,3,4,5,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,15.1,16.1,17.1,18.1/rA:34OO1O1O1O1NCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s9;s2s8;s1s3s8;s6s10;s10;s11;s13;s14;s16s17;s1;s7;s7;s8;s9;s9;s14;s15;s15;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13339.inp" -scrdir="/scratch/" chk=000220375-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220375 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000348 0.000091 0.079739 0.027995 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.064281e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1429.9775686820 220 516 220 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.14279999999985 AuxInfo=1/0/N:15,19,17,18,14,16,9,7,11,10,8,13,12,6,2,3,4,5,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,15.1,16.1,17.1,18.1/rA:34OO1O1O1O1NCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s9;s2s8;s1s3s8;s6s10;s10;s11;s13;s14;s16s17;s1;s7;s7;s8;s9;s9;s14;s15;s15;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.345893 0.000000 2.323276 3.339308 0.000000 7.408002 6.675209 8.646891 0.000000 5.699143 4.762313 6.575053 2.273079 0.000000 6.162138 5.633568 7.393328 1.290467 1.295243 0.000000 2.833547 3.436227 3.759962 5.062161 3.145315 3.775519 0.000000 2.442687 2.455471 2.456626 6.253524 4.131895 5.010231 1.561811 0.000000 3.082476 3.422022 4.623224 4.331591 2.848079 3.108692 1.555515 2.623864 0.000000 4.169566 4.924472 5.922674 3.655487 2.912768 2.544593 2.539965 3.953969 1.519992 0.000000 3.347041 1.256654 3.198115 6.089083 3.972079 4.983251 2.568146 1.556578 2.986286 4.452781 0.000000 1.395764 2.787462 1.250431 7.491600 5.500805 6.230138 2.619801 1.527651 3.386337 4.677055 2.519421 0.000000 5.533367 5.802750 7.114070 2.381324 2.396533 1.485110 3.477398 4.923453 2.627210 1.425391 5.233212 5.886431 0.000000 4.222795 5.803221 6.255597 4.770725 4.305187 3.802579 3.346815 4.697913 2.521217 1.421512 5.442861 5.048050 2.412066 0.000000 4.779240 2.439172 4.453756 5.647530 3.491020 4.705209 3.241310 2.608668 3.712292 4.960154 1.518721 3.881510 5.360401 6.169815 0.000000 6.626110 7.190670 8.334418 2.750172 3.596869 2.453435 4.718838 6.227581 3.922934 2.494127 6.636599 7.104653 1.416955 2.811238 6.752132 0.000000 5.556288 7.184504 7.593340 4.979307 5.074686 4.281948 4.605451 6.033994 3.842403 2.481049 6.794214 6.406516 2.799488 1.409731 7.405989 2.434803 0.000000 6.636862 7.794280 8.543727 4.144609 4.794054 3.758308 5.180217 6.699563 4.399297 2.881748 7.313174 7.327064 2.439599 2.448278 7.661856 1.405228 1.415809 0.000000 1.485263 4.320923 2.717255 8.783105 7.157681 7.559658 4.305702 3.802153 4.458661 5.420972 4.582596 2.431151 6.828973 5.208953 6.072448 7.821604 6.432335 7.652541 0.000000 3.915093 3.989727 4.528680 4.518906 2.488547 3.281116 1.104294 2.181166 2.174161 2.805808 2.919708 3.512540 3.298422 3.819980 3.047267 4.519521 4.898181 5.194807 5.382942 0.000000 2.720291 4.293316 3.817693 5.656605 3.955382 4.378270 1.105286 2.176249 2.185936 2.722090 3.502537 2.739048 3.769718 3.074429 4.266931 4.792943 4.241393 4.984787 4.055058 1.781718 0.000000 3.264220 3.216130 2.597894 6.716910 4.508878 5.500043 2.170413 1.107283 3.527781 4.704044 2.158898 2.109348 5.530526 5.453200 2.725505 6.790748 6.709385 7.302743 4.494487 2.368996 2.579513 0.000000 3.758392 3.013264 5.005994 3.917941 2.359828 2.803581 2.181787 2.890377 1.102520 2.175987 2.658993 3.847864 2.820323 3.394390 3.121322 4.205595 4.608111 4.937799 5.116667 2.485998 3.090159 3.770779 0.000000 2.386393 3.262293 4.274795 5.247664 3.903627 4.089196 2.171912 2.810628 1.102750 2.146545 3.180430 3.058161 3.443230 2.619535 4.247228 4.599796 4.008332 4.827311 3.599207 3.074752 2.547186 3.854965 1.783045 0.000000 3.462978 5.562997 5.630167 5.741345 5.004568 4.695720 3.354298 4.464440 2.671061 2.162040 5.323983 4.483841 3.404997 1.095965 6.284590 3.907050 2.173631 3.440057 4.262811 4.087298 2.926344 5.270244 3.660753 2.358795 0.000000 5.483945 2.573105 5.134337 5.954085 4.004907 5.170514 4.201568 3.543971 4.397255 5.641685 2.157545 4.647194 5.960159 6.890836 1.100726 7.347764 8.119744 8.323023 6.684710 4.052447 5.260903 3.746211 3.610190 4.843252 7.020215 0.000000 5.204674 3.176855 4.441106 6.352278 4.143686 5.410786 3.663633 2.860046 4.481971 5.682620 2.168943 4.094292 6.070058 6.839048 1.106064 7.421539 8.054699 8.314779 6.451768 3.340581 4.549573 2.528974 4.056752 5.036116 6.924075 1.802759 0.000000 5.051224 3.145959 5.105332 4.609364 2.438195 3.695188 2.949237 2.886864 3.305307 4.310308 2.170540 4.334847 4.484478 5.619299 1.106295 5.838515 6.746101 6.843781 6.456641 2.475614 3.999279 3.044697 2.668793 4.079319 5.912546 1.797458 1.781416 0.000000 7.622592 7.906717 9.230764 2.391318 3.841928 2.609398 5.535208 7.018087 4.791863 3.466566 7.314508 8.011647 2.166909 3.903816 7.232994 1.093197 3.438653 2.185819 8.859482 5.172700 5.690611 7.513477 4.905318 5.547642 4.999524 7.760923 7.880443 6.238596 0.000000 5.924002 7.922258 8.030575 6.047642 6.149788 5.377120 5.380608 6.730861 4.694285 3.464293 7.592222 6.903009 3.894698 2.173115 8.319611 3.429296 1.095269 2.181377 6.588838 5.771493 4.862005 7.401707 5.534521 4.679245 2.499222 9.054012 8.943180 7.721766 4.351535 0.000000 7.650347 8.886225 9.578343 4.792971 5.730048 4.623454 6.238777 7.767844 5.493420 3.976105 8.403095 8.373588 3.433541 3.443336 8.717727 2.170535 2.186711 1.094358 8.602250 6.211927 5.984747 8.338029 6.016183 5.895554 4.348371 9.372214 9.352451 7.868441 2.525050 2.522552 0.000000 2.134096 5.074280 2.707095 9.446309 7.752005 8.189833 4.717491 4.173253 5.148355 6.035008 5.168780 2.737211 7.429727 5.740716 6.599326 8.371696 6.889367 8.136813 1.102833 5.732460 4.277916 4.635644 5.888792 4.413235 4.778089 7.299713 6.817779 6.996848 9.415026 6.965372 9.048510 0.000000 2.128505 4.056691 2.687630 9.268692 7.580809 8.071820 4.882633 4.106757 4.977338 6.101528 4.566156 2.700902 7.477644 6.038235 6.076731 8.554574 7.310212 8.483818 1.102114 5.934543 4.831928 4.798331 5.442138 4.093115 5.141880 6.542031 6.465441 6.614933 9.562890 7.519810 9.462038 1.798445 0.000000 2.061899 4.925888 3.784215 8.763681 7.370912 7.591086 4.694265 4.502533 4.548570 5.281689 5.247534 3.312644 6.704152 4.841032 6.725758 7.564721 5.953106 7.244927 1.099066 5.793954 4.377643 5.298440 5.268184 3.573665 3.813124 7.312135 7.218112 6.991976 8.630825 5.986034 8.135674 1.817827 1.817079 0.000000 C13H15NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.14279999999985 AuxInfo=1/0/N:15,19,17,18,14,16,9,7,11,10,8,13,12,6,2,3,4,5,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,15.1,16.1,17.1,18.1/rA:34OO1O1O1O1NCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s9;s2s8;s1s3s8;s6s10;s10;s11;s13;s14;s16s17;s1;s7;s7;s8;s9;s9;s14;s15;s15;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5692575 0.2330331 0.1756144 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= 10440 NPrTT= 53745 LenC2= 9264 LenP2D= 30018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.80D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 216 216 216 216 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -933.484457722701 -933.540852796275 -0.056395073573 -931.217981871279 2.322870924995 -933.688524163455 -2.470542292175 -933.502626438272 0.185897725182 -933.952484158325 -0.449857720053 -933.980079284531 -0.027595126206 -934.007965132375 -0.027885847845 -934.011550434160 -0.003585301785 -934.012127322117 -0.000576887956 -934.012212026146 -0.000084704029 -934.012219249782 -0.000007223636 -934.012225893495 -0.000006643713 -934.012219249346 0.000006644148 -934.012226929937 -0.000007680591 -934.012226850447 0.000000079490 -934.012227150608 -0.000000300161 -934.012227342114 -0.000000191506 -934.012227347243 -0.000000005129 -934.012227347540 -0.000000000296 -934.012227347624 -0.000000000084 -934.012227347635 -0.000000000012 -934.012227348 22 9.297076348749e+02 -5.043172257921e+03 1.749474827016e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907130. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 4.31D+02 1.16D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 6.48D+02 8.39D+00. 102 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 1.13D+00 9.81D-02. 102 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 7.67D-04 2.34D-03. 76 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 1.16D-07 2.53D-05. 9 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 9.13D-12 3.35D-07. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.60D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 495 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.938 -4.918 191.174 1.529 2.982 101.552 402.233 -5.632 366.668 -10.253 9.918 192.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2602.100S Tue Dec 5 23:50:10 2017 -18.81596 -18.80884 -18.80882 -18.76647 -18.76526 -14.21944 -10.03494 -10.00402 -9.98389 -9.95777 -9.95608 -9.94339 -9.94179 -9.93861 -9.93835 -9.93566 -9.92077 -9.91350 -9.90145 -1.11770 -1.01529 -0.96352 -0.96115 -0.93622 -0.82504 -0.75989 -0.74741 -0.72679 -0.68126 -0.67506 -0.65307 -0.63593 -0.58669 -0.56582 -0.54273 -0.52936 -0.50129 -0.48986 -0.47884 -0.46450 -0.45783 -0.44544 -0.44083 -0.43409 -0.43122 -0.41544 -0.41242 -0.40703 -0.39658 -0.39038 -0.38109 -0.37223 -0.36193 -0.35864 -0.35209 -0.34931 -0.34040 -0.33113 -0.32183 -0.31925 -0.31210 -0.30201 -0.27625 -0.26842 -0.26465 -0.26324 -0.25169 -0.24268 -0.23226 -0.21003 -0.14450 -0.07622 -0.06816 -0.05820 -0.05300 0.03138 0.04572 0.06228 0.07151 0.08297 0.08911 0.10301 0.10557 0.10898 0.11584 0.12187 0.12778 0.13017 0.13937 0.14341 0.15060 0.15416 0.16580 0.16839 0.16958 0.17758 0.18012 0.18733 0.19540 0.20632 0.21322 0.21918 0.22586 0.22885 0.23851 0.24360 0.24777 0.25285 0.26144 0.26607 0.26867 0.27912 0.29368 0.29410 0.30173 0.31280 0.32128 0.32862 0.33284 0.33997 0.34492 0.35606 0.35786 0.36770 0.36937 0.37499 0.37822 0.39133 0.39718 0.40911 0.41482 0.42799 0.44594 0.45512 0.46513 0.47380 0.47894 0.49172 0.49495 0.51236 0.52235 0.52946 0.54021 0.56064 0.56600 0.58899 0.60424 0.61117 0.61847 0.62722 0.64458 0.65729 0.67676 0.69107 0.70887 0.71467 0.72029 0.74518 0.75996 0.76882 0.80167 0.81213 0.81607 0.82938 0.85042 0.85592 0.86766 0.90436 0.90761 0.91866 0.92387 0.94637 0.95471 0.97609 1.00125 1.00974 1.04189 1.05299 1.06148 1.08031 1.09679 1.10552 1.12406 1.13588 1.14963 1.16633 1.18244 1.19531 1.26965 1.28892 1.30966 1.33355 1.36552 1.39021 1.43633 1.47021 1.58413 1.67165 1.69855 1.72898 1.74841 22.28472 22.38983 22.49398 22.50401 22.51418 22.54765 22.59828 22.62306 22.63844 22.65037 22.67279 22.68413 22.74786 31.33339 41.44995 41.49778 41.53049 41.54469 41.55631 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.273234 -0.197167 -0.231071 -0.195036 -0.221873 0.012475 -0.457422 -0.236565 -0.561930 0.445653 0.208538 0.229124 0.168220 -0.379694 -0.796181 -0.354399 -0.229056 -0.221047 -0.498954 0.253416 0.236902 0.257042 0.245594 0.268434 0.256531 0.258076 0.238426 0.290848 0.279746 0.237914 0.243780 0.241858 0.255574 0.225477 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O N C C C C C C C C C C C C C -0.273234 -0.197167 -0.231071 -0.195036 -0.221873 0.012475 0.032896 0.020477 -0.047902 0.445653 0.208538 0.229124 0.168220 -0.123163 -0.008830 -0.074653 0.008858 0.022733 0.223955 0.00000 -9.46838249e-01 2.01169324e+00 -7.21025236e-01 2.01937585e+02 -4.91757019e+00 1.91173762e+02 1.52852556e+00 2.98185843e+00 1.01551977e+02 -13.3998 -6.7874 -1.1267 -0.0012 -0.0008 -0.0007 22.3506 27.8906 38.8883 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2332 27.5325 38.8660 53.0378 66.0257 80.8724 95.3571 104.5685 109.2587 117.0444 134.8122 147.8971 205.9299 209.2785 252.3795 261.2086 287.1601 310.3492 323.1635 350.4017 389.6955 424.7034 468.8345 506.5988 514.2697 532.4420 570.1610 592.6112 646.0665 666.6247 675.7873 697.7695 732.1802 763.1839 778.7390 786.0878 788.8629 818.3188 850.2601 888.9644 936.2866 947.1177 971.3723 981.4017 1000.3268 1006.4070 1022.7246 1050.0152 1065.2636 1084.8686 1112.7124 1125.5283 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