Gaussian 09 GINC-KIMIK2028 CBGUSER 000209742 EM64L-G09RevD.01 11-Nov-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 216.15129999999988 0 1 AuxInfo=1/0/N:17,12,13,10,11,7,9,15,16,5,6,8,14,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,10.3,11.3,12.3,13.3,16.1/rA:33OO1NNC3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s7s8;s5;s6;s10;s11s12;s2s3s4;s4;s1s15;s1;s7;s7;s9;s10;s11;s3;s12;s13;s15;s15;s4;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5221.inp" -scrdir="/scratch/" chk=000209742.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 000209742 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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 (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 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 13 15 15 15 16 16 17 17 17 16 17 14 8 14 23 14 15 28 6 7 10 8 11 9 18 19 9 20 12 21 13 22 13 24 25 16 26 27 29 30 31 32 33 1.4496 1.4384 1.2199 1.4177 1.4182 1.0184 1.4257 1.4848 1.0248 1.4281 1.5097 1.3856 1.4836 1.3874 1.5126 1.1067 1.1069 1.3587 1.0783 1.4058 1.0867 1.4054 1.0859 1.3965 1.0892 1.0886 1.5344 1.1158 1.1171 1.1032 1.104 1.094 1.0972 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 8 8 14 14 14 15 6 6 7 5 5 8 5 5 5 9 9 18 3 3 6 7 7 8 5 5 12 6 6 13 10 10 13 11 11 12 2 2 3 4 4 4 16 16 26 1 1 1 15 15 29 1 1 1 31 31 32 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 14 23 23 15 28 28 7 10 10 8 11 11 9 18 19 18 19 19 6 9 9 8 20 20 12 21 21 13 22 22 13 24 24 12 25 25 3 4 4 16 26 27 26 27 27 15 29 30 29 30 30 31 32 33 32 33 33 113.5406 122.2268 116.3 120.2715 116.0884 118.2484 112.1171 109.2955 120.7142 129.9904 106.9361 120.6892 132.3748 103.2415 112.0013 111.9856 111.53 111.4637 106.7277 121.088 128.7537 110.1436 110.3834 122.1169 127.4991 118.3094 121.2085 120.4821 118.3103 121.592 120.0976 121.0251 119.2637 119.7112 120.9518 119.3125 119.7357 123.3321 122.6294 113.9756 112.6751 106.9273 109.5249 110.0163 109.7842 107.7618 103.6324 109.2275 109.7354 111.8172 112.5448 109.6887 110.6863 102.6284 110.6382 110.7633 111.2231 110.6027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 17 17 17 16 16 16 14 14 23 23 8 8 23 23 15 15 28 28 14 14 14 28 28 28 7 7 10 10 6 6 6 10 10 10 6 6 7 7 5 5 11 11 5 5 8 8 5 5 18 18 19 19 3 3 6 6 5 5 21 21 6 6 22 22 10 10 24 24 4 4 4 26 26 26 27 27 27 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 17 17 17 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 15 29 30 31 32 33 6 9 6 9 2 4 2 4 2 3 2 3 16 26 27 16 26 27 8 11 8 11 9 18 19 9 18 19 12 21 12 21 3 9 3 9 13 22 13 22 8 20 8 20 8 20 7 20 7 20 13 24 13 24 12 25 12 25 11 25 11 25 1 29 30 1 29 30 1 29 30 176.5373 -64.1485 56.1298 -62.0831 179.6921 61.6758 -175.7848 5.7549 -8.2937 173.246 -4.3204 172.8594 -171.3277 5.8521 -14.5776 168.2202 -152.221 30.5769 -82.742 156.2663 39.7627 57.4181 -63.5736 179.9228 0.0151 -179.9546 -179.9809 0.0494 -0.0412 120.0716 -120.0669 179.9543 -59.9329 59.9286 -0.0062 179.9787 179.9987 -0.0163 -178.7001 0.021 1.2647 179.9857 -0.0602 179.8848 179.979 -0.076 0.055 -179.6866 -120.3801 59.8783 120.438 -59.3037 178.5469 -1.7289 -0.0486 179.6756 -0.0241 179.9736 179.9909 -0.0115 0.03 -179.968 -179.9158 0.0862 0.0125 -179.9896 -179.9852 0.0128 -66.4685 176.0089 52.0143 52.743 -64.7796 171.2258 171.1725 53.6499 -70.3446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7805 LenP2D= 25255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.37D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00310 0.00484 0.00888 0.00922 0.01042 0.01184 0.01236 0.01340 0.01378 0.01486 0.01518 0.01601 0.01681 0.01949 0.02052 0.02082 0.02083 0.02142 0.02157 0.02181 0.04477 0.05003 0.05256 0.05381 0.05810 0.05960 0.07053 0.08624 0.09222 0.09570 0.10009 0.10502 0.11005 0.12602 0.13500 0.15166 0.15931 0.15991 0.16000 0.16000 0.16002 0.16042 0.16081 0.16172 0.16431 0.21411 0.21995 0.22012 0.22388 0.22525 0.22877 0.23002 0.24476 0.24765 0.25062 0.25437 0.26151 0.28615 0.29819 0.30145 0.30718 0.32025 0.32279 0.32932 0.32953 0.33283 0.33349 0.33543 0.34003 0.34360 0.34563 0.34928 0.35011 0.35222 0.35383 0.35709 0.36565 0.37310 0.38571 0.40195 0.41779 0.42286 0.43739 0.44071 0.44528 0.44666 0.45352 0.46216 0.46877 0.49559 0.52034 0.83882 RFO step: Lambda=-6.23151696D-08. 1 2 3 0.00132680 0.00000205 0.00000000 0.00000237 0.00000231 0.00000231 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 D76 D77 2.78276 2.76154 2.39771 2.66279 2.65947 1.92958 2.63219 2.76763 1.93110 2.69568 2.87393 2.65380 2.79695 2.67076 2.87312 2.09666 2.09663 2.60426 2.05663 2.68276 2.07175 2.67574 2.07521 2.67648 2.07066 2.07093 2.89226 2.09339 2.08562 2.10102 2.10045 2.09921 2.08129 2.09833 1.96625 2.19012 2.03016 2.06274 2.12302 2.13647 2.02004 1.89836 2.10202 2.28280 1.88496 2.10654 2.29169 1.80742 1.94990 1.94986 1.95397 1.95247 1.85296 2.09898 2.26723 1.91697 1.91706 2.18064 2.18548 2.07762 2.10781 2.09776 2.07077 2.12935 2.08306 2.10328 2.09237 2.08754 2.10614 2.08980 2.08724 2.15081 2.14989 1.98249 1.93162 1.92853 1.87564 1.90289 1.93433 1.89046 1.85298 1.92420 1.91974 1.92864 1.93307 1.90494 1.94597 1.85790 1.94312 1.91047 1.89815 1.90761 3.10504 -1.08877 1.01279 -1.06167 3.13903 1.06160 3.13592 -0.00382 -0.02550 3.11795 0.02231 -3.12029 -3.09912 0.04146 -0.00243 3.14018 -3.04827 0.09434 -2.21050 1.96313 -0.09618 0.84137 -1.26819 2.95568 0.00004 3.14103 -3.14098 0.00002 -0.00030 2.10573 -2.10451 3.14064 -1.03652 1.03642 0.00019 3.14147 -3.14067 0.00060 -3.13980 0.00028 0.00247 -3.14064 -0.00029 3.14146 3.14055 -0.00089 0.00047 -3.13815 -2.10280 1.04176 2.10292 -1.03570 3.13941 -0.00516 -0.00047 3.13814 -0.00013 3.14134 -3.14141 0.00006 0.00035 -3.14117 -3.14139 0.00027 -0.00014 3.14138 3.14157 -0.00010 -1.00460 -3.09107 1.07895 1.12010 -0.96637 -3.07953 -3.08381 1.11291 -1.00026 -0.00003 0.00000 -0.00009 0.00005 0.00003 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00001 -0.00002 0.00004 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00005 0.00000 -0.00003 -0.00004 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 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 0.00000 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00002 -0.00008 0.00011 -0.00003 -0.00001 0.00015 0.00003 -0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00004 -0.00002 -0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00004 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00005 0.00001 -0.00004 0.00016 0.00004 -0.00010 0.00006 0.00002 -0.00020 -0.00004 0.00002 -0.00002 0.00000 -0.00005 0.00001 0.00004 0.00000 0.00003 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-0.00079 -0.00078 -0.00007 -0.00003 -0.00004 0.00003 0.00006 -0.00001 -0.00011 -0.00012 -0.00003 0.00003 -0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00011 0.00001 0.00000 0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00006 -0.00011 -0.00007 0.00019 0.00003 -0.00005 0.00010 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00005 0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00000 0.00007 0.00008 0.00003 0.00001 -0.00009 0.00004 -0.00007 0.00000 0.00001 0.00000 -0.00002 0.00005 -0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00035 0.00034 0.00030 -0.00010 -0.00008 -0.00010 -0.00031 -0.00031 0.00046 0.00047 -0.00033 -0.00036 -0.00112 -0.00115 -0.00032 -0.00030 -0.00137 -0.00135 -0.00053 -0.00048 -0.00042 0.00045 0.00050 0.00055 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0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00005 0.00005 0.00001 0.00042 -0.00009 -0.00018 -0.00037 0.00005 0.00016 -0.00003 0.00009 -0.00001 -0.00008 0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00028 0.00021 0.00025 -0.00004 0.00000 0.00002 0.00002 0.00017 0.00085 0.00100 -0.00042 -0.00041 -0.00125 -0.00125 -0.00138 -0.00138 -0.00028 -0.00028 0.00289 0.00313 0.00309 0.00184 0.00208 0.00203 0.00001 0.00000 -0.00007 -0.00007 0.00019 0.00018 0.00016 0.00028 0.00027 0.00024 0.00002 0.00001 -0.00007 -0.00008 -0.00011 -0.00023 -0.00011 -0.00023 0.00008 0.00030 0.00007 0.00029 -0.00034 -0.00008 -0.00032 -0.00006 -0.00033 -0.00007 0.00023 -0.00004 0.00036 0.00010 0.00003 0.00000 0.00004 0.00001 -0.00003 0.00002 -0.00024 -0.00020 -0.00002 -0.00007 0.00000 -0.00004 -0.00060 -0.00064 -0.00060 -0.00068 -0.00072 -0.00068 -0.00067 -0.00072 -0.00068 2.78265 2.76153 2.39759 2.66293 2.65949 1.92957 2.63223 2.76754 1.93104 2.69575 2.87391 2.65377 2.79701 2.67070 2.87309 2.09664 2.09664 2.60421 2.05661 2.68277 2.07173 2.67575 2.07520 2.67643 2.07065 2.07092 2.89235 2.09337 2.08565 2.10106 2.10042 2.09916 2.08130 2.09828 1.96647 2.19005 2.03000 2.06299 2.12309 2.13624 2.02011 1.89838 2.10202 2.28278 1.88489 2.10653 2.29177 1.80743 1.94988 1.94986 1.95396 1.95250 1.85296 2.09891 2.26726 1.91701 1.91707 2.18060 2.18551 2.07760 2.10780 2.09778 2.07079 2.12929 2.08310 2.10330 2.09236 2.08752 2.10613 2.08982 2.08723 2.15076 2.14993 1.98250 1.93204 1.92844 1.87546 1.90253 1.93438 1.89062 1.85295 1.92428 1.91974 1.92856 1.93311 1.90492 1.94598 1.85789 1.94311 1.91043 1.89819 1.90760 3.10532 -1.08856 1.01304 -1.06171 3.13904 1.06162 3.13594 -0.00364 -0.02465 3.11895 0.02190 -3.12071 -3.10038 0.04021 -0.00381 3.13879 -3.04854 0.09406 -2.20761 1.96626 -0.09310 0.84320 -1.26611 2.95771 0.00004 3.14103 -3.14105 -0.00005 -0.00010 2.10591 -2.10435 3.14092 -1.03625 1.03667 0.00022 3.14148 -3.14075 0.00052 -3.13991 0.00004 0.00237 -3.14086 -0.00021 -3.14143 3.14062 -0.00060 0.00013 -3.13823 -2.10312 1.04170 2.10259 -1.03577 3.13964 -0.00519 -0.00011 3.13824 -0.00011 3.14134 -3.14137 0.00008 0.00032 -3.14115 3.14155 0.00008 -0.00016 3.14131 3.14157 -0.00014 -1.00520 -3.09171 1.07835 1.11942 -0.96709 -3.08021 -3.08448 1.11219 -1.00094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000014 0.007089 0.001327 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.273023e-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 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 13 15 15 15 16 16 17 17 17 16 17 14 8 14 23 14 15 28 6 7 10 8 11 9 18 19 9 20 12 21 13 22 13 24 25 16 26 27 29 30 31 32 33 1.4726 1.4613 1.2688 1.4091 1.4073 1.0211 1.3929 1.4646 1.0219 1.4265 1.5208 1.4043 1.4801 1.4133 1.5204 1.1095 1.1095 1.3781 1.0883 1.4197 1.0963 1.4159 1.0982 1.4163 1.0957 1.0959 1.5305 1.1078 1.1037 1.1118 1.1115 1.1109 1.1014 1.1104 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 8 8 14 14 14 15 6 6 7 5 5 8 5 5 5 9 9 18 3 3 6 7 7 8 5 5 12 6 6 13 10 10 13 11 11 12 2 2 3 4 4 4 16 16 26 1 1 1 15 15 29 1 1 1 31 31 32 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 14 23 23 15 28 28 7 10 10 8 11 11 9 18 19 18 19 19 6 9 9 8 20 20 12 21 21 13 22 22 13 24 24 12 25 25 3 4 4 16 26 27 26 27 27 15 29 30 29 30 30 31 32 33 32 33 33 112.6578 125.4848 116.3198 118.1861 121.6403 122.4105 115.7396 108.7681 120.437 130.7949 108.0002 120.6957 131.3041 103.5576 111.7213 111.7189 111.9542 111.8681 106.1669 120.2629 129.9026 109.8344 109.8397 124.9415 125.2186 119.0386 120.7684 120.193 118.6467 122.0029 119.3505 120.509 119.8841 119.607 120.673 119.7367 119.5903 123.2322 123.1794 113.5884 110.6736 110.4966 107.4665 109.0276 110.8287 108.3151 106.1677 110.2483 109.9933 110.5028 110.757 109.1448 111.4956 106.4499 111.3325 109.4616 108.756 109.2979 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D76 17 17 17 16 16 16 14 14 23 23 8 8 23 23 15 15 28 28 14 14 14 28 28 28 7 7 10 10 6 6 6 10 10 10 6 6 7 7 5 5 11 11 5 5 8 8 5 5 18 18 19 19 3 3 6 6 5 5 21 21 6 6 22 22 10 10 24 24 4 4 4 26 26 26 27 27 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 17 17 17 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 15 29 30 31 32 33 6 9 6 9 2 4 2 4 2 3 2 3 16 26 27 16 26 27 8 11 8 11 9 18 19 9 18 19 12 21 12 21 3 9 3 9 13 22 13 22 8 20 8 20 8 20 7 20 7 20 13 24 13 24 12 25 12 25 11 25 11 25 1 29 30 1 29 30 1 29 177.9058 -62.3821 58.0283 -60.8294 179.8534 60.825 179.6749 -0.2186 -1.4609 178.6456 1.2784 -178.7797 -177.5666 2.3753 -0.1392 179.9189 -174.6527 5.4053 -126.6523 112.4792 -5.511 48.2067 -72.6618 169.348 0.0021 179.9679 -179.9647 0.0011 -0.017 120.6496 -120.5796 179.9452 -59.3882 59.3825 0.0111 179.9929 -179.9474 0.0345 -179.8974 0.0158 0.1417 -179.9452 -0.0167 -180.0078 179.9401 -0.051 0.0271 -179.8029 -120.4816 59.6884 120.4885 -59.3414 179.8751 -0.2955 -0.0271 179.8023 -0.0077 179.9856 -179.9897 0.0037 0.0201 -179.9757 180.0114 0.0157 -0.0081 179.9877 179.9986 -0.0057 -57.5594 -177.1053 61.8193 64.1771 -55.3688 -176.4442 -176.6893 63.7648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 AuxInfo=1/0/N:17,12,13,10,11,7,9,15,16,5,6,8,14,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,10.3,11.3,12.3,13.3,16.1/rA:33OO1NNC3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s7s8;s5;s6;s10;s11s12;s2s3s4;s4;s1s15;s1;s7;s7;s9;s10;s11;s3;s12;s13;s15;s15;s4;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.433163 0.000000 4.720579 2.323913 0.000000 2.883627 2.322996 2.384731 0.000000 8.230608 5.005487 3.685405 6.041996 0.000000 7.082741 4.330984 2.526409 4.899233 1.428140 0.000000 8.072841 4.319815 3.749156 5.882884 1.509712 2.396606 0.000000 6.000692 2.851391 1.417659 3.717146 2.339866 1.483573 2.359186 0.000000 6.656605 2.817063 2.503486 4.435287 2.369242 2.331419 1.512595 1.358734 0.000000 9.442902 6.386814 4.928230 7.305500 1.385569 2.445554 2.624437 3.661832 3.736950 0.000000 7.360846 5.317119 3.156405 5.337613 2.446801 1.387362 3.714492 2.626822 3.691148 2.843909 0.000000 9.641238 7.084607 5.261891 7.593180 2.396601 2.781712 3.855968 4.238172 4.696960 1.405841 2.438081 0.000000 8.705085 6.636968 4.545061 6.741218 2.782788 2.397786 4.273805 3.843160 4.679607 2.439330 1.405420 1.396488 0.000000 3.888034 1.219895 1.418160 1.425695 4.816733 3.838878 4.503910 2.482980 3.029813 6.142941 4.571470 6.613328 5.955925 0.000000 2.346059 2.769487 3.726853 1.484845 7.283714 6.245721 6.912512 4.946011 5.407292 8.599381 6.782826 8.986812 8.188246 2.469665 0.000000 1.449576 3.421829 4.382108 2.513092 7.808920 6.812129 7.404092 5.534398 5.932325 9.112488 7.350948 9.512658 8.732432 3.239408 1.534366 0.000000 1.438367 5.450379 5.690981 4.187915 8.958683 7.863787 8.810920 6.861686 7.471645 10.118842 8.107226 10.297746 9.383207 4.987795 3.685018 2.415716 0.000000 8.423664 4.809107 4.441677 6.503793 2.180802 3.161931 1.106708 3.119280 2.177481 3.001870 4.411286 4.292579 4.853924 5.105795 7.431245 7.726879 9.013390 0.000000 8.820330 4.776401 4.452574 6.455135 2.180773 3.161917 1.106925 3.119154 2.176818 3.001709 4.411599 4.292428 4.854027 5.084744 7.431111 8.058869 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0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:17,12,13,10,11,7,9,15,16,5,6,8,14,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,10.3,11.3,12.3,13.3,16.1/rA:33OO1NNC3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s7s8;s5;s6;s10;s11s12;s2s3s4;s4;s1s15;s1;s7;s7;s9;s10;s11;s3;s12;s13;s15;s15;s4;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.914651 0.000000 4.877965 2.355343 0.000000 2.799750 2.341882 2.342983 0.000000 8.474316 5.115378 3.680551 6.015177 0.000000 7.179539 4.394937 2.505653 4.833017 1.426495 0.000000 8.535381 4.454472 3.759604 5.909836 1.520821 2.396616 0.000000 6.258291 2.922009 1.409086 3.690230 2.351687 1.480085 2.373398 0.000000 7.150061 2.938804 2.525093 4.477299 2.389262 2.339663 1.520392 1.378114 0.000000 9.613263 6.511312 4.928659 7.269934 1.404330 2.456971 2.660040 3.686699 3.777335 0.000000 7.201041 5.360911 3.126943 5.216568 2.467924 1.413307 3.742391 2.636193 3.722632 2.859382 0.000000 9.626701 7.195873 5.264501 7.526736 2.433723 2.816101 3.905660 4.274193 4.752085 1.419654 2.461094 0.000000 8.518119 6.707140 4.528611 6.627787 2.820359 2.433323 4.320942 3.868165 4.728504 2.462310 1.415940 1.416332 0.000000 4.135675 1.268814 1.407329 1.392892 4.853968 3.835326 4.579041 2.503670 3.111329 6.182847 4.533432 6.634294 5.935856 0.000000 2.401267 2.861537 3.722420 1.464565 7.333508 6.227933 7.047212 4.982717 5.549280 8.634976 6.677367 8.962583 8.090075 2.495072 0.000000 1.472571 4.039334 4.665115 2.463768 8.258585 7.098780 8.061956 5.955844 6.599696 9.510167 7.403948 9.738368 8.784025 3.601056 1.530516 0.000000 1.461344 6.166248 6.055118 4.149390 9.515641 8.215688 9.641668 7.391765 8.304579 10.591628 8.126845 10.520417 9.370304 5.408864 3.741855 2.441712 0.000000 9.052972 4.947636 4.468429 6.525115 2.189258 3.165443 1.109505 3.141133 2.191786 3.032038 4.441343 4.338051 4.900869 5.188294 7.595973 8.496638 10.071963 0.000000 9.255089 4.943132 4.468375 6.534111 2.189217 3.164946 1.109489 3.140317 2.190701 3.031963 4.440631 4.337523 4.900075 5.190346 7.606514 8.746333 10.438878 1.774110 0.000000 7.055325 2.380411 2.915977 4.375883 3.445403 3.390360 2.321947 2.193980 1.088323 4.809769 4.738071 5.833982 5.802607 2.989984 5.205714 6.302851 8.237021 2.733898 2.730820 0.000000 10.600573 7.214938 5.851509 8.190666 2.179287 3.455662 2.966204 4.529608 4.337985 1.096323 3.955684 2.186965 3.454828 7.029164 9.512130 10.417659 11.587757 3.088412 3.088639 5.273180 0.000000 6.389686 5.299676 2.947305 4.680863 3.474744 2.201913 4.597306 2.977707 4.267018 3.957359 1.098156 3.449218 2.176034 4.278694 6.138291 6.763246 7.271197 5.314937 5.314166 5.171477 5.053607 0.000000 4.615298 3.244558 1.021090 2.476206 4.002220 2.633042 4.418939 2.074614 3.380784 5.073139 2.752116 5.127391 4.156964 2.093014 3.940611 4.718119 5.722116 5.152706 5.145073 3.902320 6.088619 2.246068 0.000000 10.623952 8.289267 6.350165 8.593630 3.427977 3.911800 4.826668 5.368232 5.793489 2.183163 3.448707 1.095744 2.177180 7.725837 10.036668 10.786676 11.473975 5.157519 5.156967 6.866082 2.516963 4.344429 6.169950 0.000000 8.796754 7.531767 5.254742 7.169684 3.916178 3.429064 5.415387 4.794509 5.759580 3.450796 2.178349 2.177120 1.095890 6.648466 8.630664 9.228733 9.554817 5.981350 5.980373 6.819255 4.353832 2.497785 4.708956 2.498826 0.000000 2.665443 3.542160 4.319218 2.123272 7.914985 6.786553 7.662993 5.589063 6.181672 9.193677 7.165828 9.475353 8.562616 3.177503 1.107772 2.162211 4.041056 8.311960 8.116892 5.847016 10.083143 6.574053 4.446456 10.537020 9.054572 0.000000 3.379385 2.368945 3.921674 2.081667 7.307305 6.361872 6.796093 4.984797 5.276102 8.668939 7.023631 9.164362 8.435726 2.532299 1.103665 2.182157 4.596676 7.266001 7.297756 4.734540 9.459811 6.637564 4.393121 10.255923 9.086412 1.792659 0.000000 2.442599 3.261820 2.541870 1.021893 6.150699 4.840837 6.291029 3.949223 4.966964 7.294841 4.941095 7.357186 6.312113 2.123730 2.118757 2.671520 3.716727 6.937514 6.970229 5.057466 8.285404 4.225963 2.245107 8.384168 6.715151 2.574385 2.979312 0.000000 2.130221 4.755008 5.678258 3.428013 9.265060 8.141529 8.975415 6.942007 7.485849 10.545057 8.490192 10.815659 9.877662 4.513061 2.184174 1.111812 2.731365 9.389333 9.611482 7.080180 11.429595 7.855551 5.782817 11.871211 10.328833 2.478918 2.558486 3.706098 0.000000 2.126776 3.972574 4.592299 2.752021 7.989405 6.895843 7.762890 5.769502 6.348206 9.228527 7.253580 9.497022 8.604626 3.609309 2.187177 1.111508 2.693110 8.067619 8.534574 6.054367 10.103015 6.686902 4.713904 10.536569 9.084238 3.094140 2.520747 2.991487 1.811669 0.000000 2.135229 6.170677 6.022595 4.360322 9.300325 8.054049 9.421856 7.266708 8.139634 10.350387 7.990112 10.298130 9.197095 5.451230 4.102682 2.734638 1.110853 9.743315 10.293471 8.090433 11.319462 7.194051 5.730107 11.236373 9.401554 4.649370 4.823892 3.970350 3.139562 2.511057 0.000000 2.063998 6.848318 6.412706 4.665742 9.784251 8.426904 10.065966 7.756614 8.791789 10.770705 8.155832 10.556897 9.322824 5.950458 4.464788 3.363210 1.101372 10.552092 10.865506 8.836599 11.805623 7.211971 5.916276 11.459920 9.383455 4.625773 5.426499 4.027061 3.709767 3.683857 1.806175 0.000000 2.132854 6.728706 6.916003 4.842137 10.447377 9.173480 10.474215 8.258711 9.085091 11.570304 9.156639 11.555330 10.426755 6.115702 4.123330 2.731929 1.110388 10.889335 11.237342 8.913546 12.548761 8.319591 6.666303 12.526131 10.636661 4.294818 4.864432 4.558296 2.550646 3.080938 1.805595 1.803969 0.000000 1.0048823 0.1790079 0.1555283 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 7716 LenP2D= 24908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.69D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -763.610060242622 -763.562854216986 0.047206025635 -763.825716692218 -0.262862475232 -763.818947667107 0.006769025111 -763.905581893787 -0.086634226680 -763.932028848169 -0.026446954382 -763.932681197011 -0.000652348842 -763.932965649980 -0.000284452968 -763.932985019539 -0.000019369559 -763.932961645886 0.000023373653 -763.932961522976 0.000000122910 -763.932961956108 -0.000000433133 -763.932961987901 -0.000000031793 -763.932962016772 -0.000000028871 -763.932962019024 -0.000000002252 -763.932962019023 0.000000000000 -763.932962019063 -0.000000000040 -763.932962019 17 7.607565549686e+02 -4.037396820692e+03 1.384829727427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.86935687e-01 -8.99792775e-01 4.58131755e-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 8 8 7 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 1 0.004352426 -0.005781420 -0.010245337 -0.005316579 0.059842681 0.016709051 0.000966608 0.007889957 -0.001220535 0.000304477 0.007351979 0.012357069 -0.008060124 0.003891871 -0.000683294 -0.005976336 0.022091414 0.006215817 -0.000538107 0.000725088 -0.000475988 -0.007469944 -0.019140403 -0.004451588 0.007377076 0.016390631 0.006495548 0.004586447 0.001452984 0.001372188 -0.002126497 -0.009138774 -0.003334882 0.013292176 -0.002086245 0.002027864 -0.001888122 -0.010833531 -0.003855938 0.001682143 -0.065355346 -0.022523987 0.000389579 0.010988240 -0.010514765 0.001582664 -0.002422109 -0.009155771 0.001626855 -0.010690727 -0.008771076 0.000971496 0.000819146 0.001331250 0.001310828 0.001206991 -0.000051188 -0.006344623 0.002292199 -0.000369633 0.004441413 0.003858246 0.002112284 -0.004749152 -0.005962590 -0.002749302 -0.003145509 -0.001788296 -0.001155072 0.004160693 -0.002394244 0.000103544 0.001633391 -0.004625803 -0.001127861 0.000860004 0.002526961 0.007626475 0.003090430 -0.009549398 0.001207817 0.002099972 -0.001618414 -0.001883080 -0.003254146 0.006129325 -0.000216741 0.003543655 0.004949923 0.001313833 0.003225272 0.000607930 0.010721595 -0.003642501 -0.004423890 0.007432076 -0.008985966 0.002795623 0.005759628 0.065355346 0.011161440 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.944747834115 -763.944777130894 -0.000029296779 -763.944776871255 0.000000259640 -763.944777308576 -0.000000437322 -763.944777323028 -0.000000014452 -763.944777332119 -0.000000009090 -763.944777332690 -0.000000000572 -763.944777332731 -0.000000000041 -763.944777332757 -0.000000000026 -763.944777333 9 7.601921988687e+02 -4.005757248713e+03 1.369330522461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 -18.773963 -18.722477 -14.033455 -14.017870 -10.022531 -9.951870 -9.945637 -9.938956 -9.933459 -9.910464 -9.907111 -9.906815 -9.904033 -9.902119 -9.901477 -9.899876 -9.883284 -0.953248 -0.940919 -0.858559 -0.835556 -0.789194 -0.734771 -0.697655 -0.680047 -0.642212 -0.632547 -0.613139 -0.574714 -0.546810 -0.543391 -0.527961 -0.511805 -0.493333 -0.470920 -0.443223 -0.441450 -0.416829 -0.412218 -0.405950 -0.399253 -0.392868 -0.382978 -0.380108 -0.371329 -0.365143 -0.348770 -0.339639 -0.336995 -0.330733 -0.320136 -0.317054 -0.304656 -0.291521 -0.286019 -0.278533 -0.223625 -0.217138 -0.216262 -0.209010 -0.207155 -0.170341 -0.047533 -0.033508 -0.000272 0.029190 0.043718 0.048581 0.084465 0.090027 0.097407 0.108850 0.114320 0.118107 0.119678 0.124305 0.132678 0.135597 0.152933 0.155196 0.163791 0.164439 0.170013 0.171232 0.180314 0.184692 0.187607 0.195314 0.204803 0.209210 0.214434 0.219822 0.233258 0.233701 0.239030 0.246831 0.267431 0.269503 0.277990 0.279429 0.297324 0.307624 0.313397 0.314540 0.315407 0.323542 0.331309 0.334950 0.338524 0.349307 0.357009 0.359406 0.363140 0.371793 0.377793 0.391440 0.394033 0.403098 0.414133 0.418396 0.426967 0.433295 0.443299 0.449999 0.450422 0.453822 0.485855 0.490723 0.513555 0.515086 0.525120 0.538244 0.562563 0.569505 0.580307 0.613587 0.623470 0.646181 0.658606 0.663647 0.671732 0.693010 0.708904 0.711983 0.746033 0.782931 0.788156 0.806109 0.822120 0.840232 0.859435 0.871750 0.889480 0.912988 0.918103 0.921467 0.939965 0.952638 0.960257 0.972810 0.988181 1.002674 1.010749 1.029298 1.063818 1.078293 1.098782 1.109513 1.110855 1.121657 1.137921 1.156908 1.179448 1.191971 1.202162 1.224116 1.250983 1.307392 1.311869 1.408803 1.411854 1.460914 1.485639 1.678112 1.690221 22.290941 22.416517 22.475604 22.508226 22.526722 22.584765 22.595738 22.610169 22.624723 22.688827 22.702959 22.747697 22.799044 31.478239 31.517414 41.501653 41.557604 29.118838 29.117933 22.045050 22.046055 15.959897 15.959285 15.959023 15.955827 15.957773 15.952412 15.953401 15.955250 15.956286 15.954954 15.956450 15.956287 15.955434 2.315127 2.487135 2.193446 1.956299 1.535390 1.502278 1.596293 1.631378 1.655253 1.628362 1.629465 1.626169 1.504437 1.548172 1.445564 1.548061 1.554352 1.145689 1.159560 1.558945 1.345660 1.269605 1.328511 1.264905 1.058789 1.182552 1.407589 1.329786 1.335908 2.007464 1.219800 1.431178 1.531835 1.503115 1.032948 1.475692 1.432286 1.479285 1.950881 1.373422 2.104709 1.326267 1.923179 2.386023 1.413180 1.451857 1.391981 1.976400 1.547229 1.580867 1.849570 1.410846 1.245620 1.264777 1.483128 1.329194 1.409413 1.627282 1.358821 1.488668 1.200862 1.565975 1.311197 1.133292 1.153947 1.389559 1.341871 1.267555 1.477234 1.370220 1.304350 1.570500 1.445528 1.523336 1.571431 1.318077 1.213649 1.372940 1.323167 1.394546 1.383749 1.241052 1.222107 1.694766 1.675077 1.796352 1.404610 1.254105 1.889651 2.001856 1.857867 1.901805 1.750552 1.831687 2.350574 1.812398 1.704194 1.573372 2.003574 1.876736 1.645176 1.764873 1.978564 1.583294 2.240360 2.006284 2.328508 1.348302 2.372591 1.859357 2.192149 1.836254 2.457973 2.357113 2.331733 2.218547 2.097767 2.007464 2.373869 3.044584 2.729903 2.192913 2.151899 2.253549 2.675525 2.422632 2.632188 2.904277 2.218153 2.619602 2.752827 2.655959 2.817063 2.874842 2.863249 2.949538 2.903817 2.677170 2.987098 2.941924 2.954989 2.697452 2.930064 2.750082 2.926007 2.720319 3.012746 2.578604 2.616844 2.596228 2.720364 2.805866 2.625090 2.660617 2.613487 2.898418 2.869267 2.746118 2.774227 2.973147 2.834658 2.818651 3.143030 3.544749 3.010376 3.567010 5.087451 5.077843 57.409844 57.394964 57.394010 57.407883 57.403070 57.405321 57.405881 57.383890 57.414586 57.398486 57.391153 57.385816 57.383511 80.072656 80.073703 105.848361 105.847033 7.601921988687D+02 PT2505.400S 2017-11-11T21:53:02.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O N 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 H -0.282820 -0.248675 -0.473175 -0.384226 0.324839 0.105933 -0.597005 0.282789 -0.347502 -0.422331 -0.380671 -0.235948 -0.256008 0.255904 -0.408164 -0.264902 -0.495021 0.235513 0.236682 0.295944 0.248835 0.219373 0.297098 0.227507 0.227468 0.236265 0.240559 0.292767 0.198754 0.225230 0.207010 0.230737 0.207239 0.00000 -9.95187 -9.94564 -9.93896 -9.93346 -9.91046 -9.90711 -9.90681 -9.90403 -9.90212 -9.90148 -9.89988 -9.88328 -0.95325 -0.94092 -0.85856 -0.83556 -0.78919 -0.73477 -0.69766 -0.68005 -0.64221 -0.63255 -0.61314 -0.57471 -0.54681 -0.54339 -0.52796 -0.51181 -0.49333 -0.47092 -0.44322 -0.44145 -0.41683 -0.41222 -0.40595 -0.39925 -0.39287 -0.38298 -0.38011 -0.37133 -0.36514 -0.34877 -0.33964 -0.33699 -0.33073 -0.32014 -0.31705 -0.30466 -0.29152 -0.28602 -0.27853 -0.22362 -0.21714 -0.21626 -0.20901 -0.20715 -0.17034 -0.04753 -0.03351 -0.00027 0.02919 0.04372 0.04858 0.08447 0.09003 0.09741 0.10885 0.11432 0.11811 0.11968 0.12431 0.13268 0.13560 0.15293 0.15520 0.16379 0.16444 0.17001 0.17123 0.18031 0.18469 0.18761 0.19531 0.20480 0.20921 0.21443 0.21982 0.23326 0.23370 0.23903 0.24683 0.26743 0.26950 0.27799 0.27943 0.29732 0.30762 0.31340 0.31454 0.31541 0.32354 0.33131 0.33495 0.33852 0.34931 0.35701 0.35941 0.36314 0.37179 0.37779 0.39144 0.39403 0.40310 0.41413 0.41840 0.42697 0.43330 0.44330 0.45000 0.45042 0.45382 0.48585 0.49072 0.51356 0.51509 0.52512 0.53824 0.56256 0.56951 0.58031 0.61359 0.62347 0.64618 0.65861 0.66365 0.67173 0.69301 0.70890 0.71198 0.74603 0.78293 0.78816 0.80611 0.82212 0.84023 0.85943 0.87175 0.88948 0.91299 0.91810 0.92147 0.93996 0.95264 0.96026 0.97281 0.98818 1.00267 1.01075 1.02930 1.06382 1.07829 1.09878 1.10951 1.11085 1.12166 1.13792 1.15691 1.17945 1.19197 1.20216 1.22412 1.25098 1.30739 1.31187 1.40880 1.41185 1.46091 1.48564 1.67811 1.69022 22.29094 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|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 1.13238 0.85943 0.94300 0.90774 1.24251 0.97267 1.19549 0.42692 0.20336 0.41576 1.13250 0.85924 0.97021 0.85619 1.29607 1.01223 1.07958 0.45036 0.22645 0.41406 1.15907 0.83122 0.81814 0.72980 0.96422 0.97866 1.19567 0.14342 0.15843 0.48699 1.15909 0.83127 0.81719 0.70651 0.94600 0.97349 1.20720 0.12376 0.15157 0.49641 1.17439 0.81382 0.75623 0.41203 0.92475 0.89485 0.76391 -0.14697 -0.10070 0.19501 1.17435 0.81376 0.75299 0.48451 0.89964 0.92479 0.78560 -0.05321 -0.10385 0.22275 1.17423 0.81417 0.72343 0.67612 0.88172 0.88862 0.92335 0.14807 0.12062 0.23776 1.17437 0.81402 0.76440 0.27624 0.81842 0.93776 0.82595 -0.07169 -0.05401 0.21003 1.17436 0.81413 0.74513 0.54849 0.88322 0.92825 0.78844 0.07452 0.15744 0.23942 1.17437 0.81406 0.74975 0.55728 0.93220 0.91979 0.76762 0.14570 0.09961 0.24656 1.17435 0.81407 0.74768 0.53362 0.92085 0.91620 0.78536 0.15817 0.04792 0.26651 1.17441 0.81419 0.75497 0.51620 0.92718 0.90987 0.76545 0.12075 0.00276 0.24996 1.17442 0.81415 0.75419 0.52697 0.90465 0.93485 0.76202 -0.01735 0.15504 0.24375 1.17447 0.81440 0.79146 0.12417 0.84947 0.86155 0.78443 0.12262 0.04756 0.15533 1.17427 0.81425 0.73180 0.63123 0.78183 0.94428 0.92538 0.03575 0.16949 0.15448 1.17445 0.81420 0.74787 0.60090 0.94224 0.70443 0.93020 0.16326 0.01645 0.15895 1.17437 0.81436 0.74892 0.65810 0.87586 0.89307 0.85928 0.15243 0.17094 0.14432 0.50395 0.26009 0.50386 0.25940 0.50626 0.20361 0.51623 0.24270 0.51770 0.27533 0.49919 0.20935 0.51605 0.25989 0.51640 0.26038 0.51224 0.25827 0.50360 0.24210 0.49070 0.20075 0.51332 0.28938 0.51248 0.27985 0.51212 0.28241 0.51388 0.25295 0.51227 0.28051 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 O O N 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 H -0.299265 -0.296880 -0.465619 -0.412487 0.312692 0.098666 -0.588079 0.304506 -0.353401 -0.406923 -0.364736 -0.235738 -0.252687 0.274545 -0.362770 -0.252947 -0.491653 0.235957 0.236737 0.290127 0.241069 0.206968 0.291463 0.224066 0.223220 0.229488 0.254296 0.308555 0.197297 0.207675 0.205467 0.233169 0.207221 0.00000 -8.29965260e-01 -1.25076465e+00 4.84253200e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1096 -3.1791 1.2308 4.0090 -73.7736 -98.2685 -103.8395 7.9230 -5.1820 0.0517 18.1870 -6.3080 -11.8790 7.9230 -5.1820 0.0517 -61.2084 -40.4623 -4.4617 25.9980 -8.4940 42.6177 -11.7002 -1.0661 4.0965 14.3751 -6288.2320 -1277.4873 -237.0497 -40.1642 -134.5007 -57.1246 70.6230 14.0344 65.4188 -1312.7567 -1304.6758 -270.9524 -51.4145 -18.5876 -15.3295 0 -763.9447773 5.944E-9 2.379E-5 13.5215542,-4.6898347,-8.8317195,5.890588,-3.8527104,0.0384272 C01 [X(C13H16N2O2)] -0.8299653 -1.2507647 0.4842532 @ -0.000007750 0.000042936 0.000038560 0.000011961 -0.000087301 0.000001738 -0.000054227 -0.000054139 -0.000033403 -0.000029282 0.000032363 -0.000012308 0.000024020 0.000013718 -0.000003667 -0.000024087 -0.000067520 -0.000000956 -0.000004717 -0.000001380 -0.000006658 0.000043028 0.000069544 0.000012721 -0.000000573 -0.000016871 -0.000001578 -0.000002157 0.000014377 0.000005323 0.000000833 0.000018014 0.000011746 -0.000019310 -0.000015647 -0.000004995 0.000019943 0.000000784 0.000002677 -0.000028737 0.000094365 0.000001556 0.000058949 -0.000020461 0.000020145 -0.000023888 -0.000037617 -0.000019883 -0.000009521 -0.000003479 -0.000000120 0.000002951 -0.000004929 -0.000002264 0.000000540 0.000000085 -0.000000119 0.000009809 -0.000005261 0.000008116 -0.000004564 -0.000004920 -0.000003265 0.000000950 0.000007730 -0.000006535 0.000027988 0.000002658 0.000019138 -0.000001398 -0.000001571 -0.000001081 0.000000139 0.000002370 -0.000000588 -0.000019967 -0.000016644 0.000011907 0.000013569 0.000010227 -0.000002688 0.000013686 0.000024451 -0.000017290 -0.000007840 0.000013781 0.000001774 -0.000000503 -0.000003842 -0.000007608 -0.000001677 -0.000003948 -0.000011116 -0.000001518 -0.000000020 0.000002791 0.000013352 -0.000001852 -0.000002070 216.15129999999988 AuxInfo=1/0/N:17,12,13,10,11,7,9,15,16,5,6,8,14,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,10.3,11.3,12.3,13.3,16.1/rA:33OO1NNC3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s7s8;s5;s6;s10;s11s12;s2s3s4;s4;s1s15;s1;s7;s7;s9;s10;s11;s3;s12;s13;s15;s15;s4;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000209742 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:17,12,13,10,11,7,9,15,16,5,6,8,14,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,10.3,11.3,12.3,13.3,16.1/rA:33OO1NNC3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s7s8;s5;s6;s10;s11s12;s2s3s4;s4;s1s15;s1;s7;s7;s9;s10;s11;s3;s12;s13;s15;s15;s4;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5940.inp" -scrdir="/scratch/" chk=000209742-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 000209742 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 2 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 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 (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| 0.000165 0.000043 0.078999 0.030095 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.888830e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1112.2897549018 202 472 202 62 62 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 33 33 33 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 0 216.15129999999988 AuxInfo=1/0/N:17,12,13,10,11,7,9,15,16,5,6,8,14,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,10.3,11.3,12.3,13.3,16.1/rA:33OO1NNC3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s7s8;s5;s6;s10;s11s12;s2s3s4;s4;s1s15;s1;s7;s7;s9;s10;s11;s3;s12;s13;s15;s15;s4;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.914651 0.000000 4.877965 2.355343 0.000000 2.799750 2.341882 2.342983 0.000000 8.474316 5.115377 3.680551 6.015177 0.000000 7.179539 4.394937 2.505653 4.833017 1.426495 0.000000 8.535381 4.454471 3.759604 5.909836 1.520821 2.396616 0.000000 6.258290 2.922008 1.409086 3.690229 2.351687 1.480085 2.373398 0.000000 7.150061 2.938804 2.525094 4.477299 2.389262 2.339663 1.520392 1.378115 0.000000 9.613263 6.511312 4.928659 7.269934 1.404330 2.456971 2.660041 3.686700 3.777335 0.000000 7.201041 5.360911 3.126944 5.216567 2.467925 1.413307 3.742391 2.636193 3.722632 2.859382 0.000000 9.626701 7.195872 5.264501 7.526735 2.433723 2.816100 3.905660 4.274193 4.752085 1.419654 2.461094 0.000000 8.518119 6.707140 4.528611 6.627787 2.820359 2.433323 4.320942 3.868165 4.728504 2.462311 1.415940 1.416332 0.000000 4.135674 1.268814 1.407329 1.392892 4.853968 3.835327 4.579041 2.503670 3.111329 6.182848 4.533433 6.634294 5.935857 0.000000 2.401266 2.861537 3.722420 1.464565 7.333508 6.227933 7.047211 4.982717 5.549280 8.634976 6.677367 8.962582 8.090075 2.495072 0.000000 1.472571 4.039334 4.665115 2.463768 8.258586 7.098780 8.061956 5.955844 6.599696 9.510168 7.403949 9.738368 8.784025 3.601055 1.530515 0.000000 1.461345 6.166248 6.055118 4.149390 9.515641 8.215688 9.641668 7.391766 8.304579 10.591628 8.126846 10.520417 9.370304 5.408864 3.741854 2.441712 0.000000 9.052972 4.947635 4.468429 6.525115 2.189258 3.165443 1.109505 3.141134 2.191786 3.032038 4.441343 4.338052 4.900870 5.188294 7.595973 8.496638 10.071964 0.000000 9.255089 4.943132 4.468375 6.534111 2.189217 3.164946 1.109489 3.140317 2.190701 3.031963 4.440631 4.337523 4.900075 5.190347 7.606514 8.746334 10.438878 1.774110 0.000000 7.055324 2.380410 2.915977 4.375882 3.445403 3.390360 2.321946 2.193980 1.088323 4.809769 4.738071 5.833982 5.802607 2.989984 5.205714 6.302851 8.237021 2.733898 2.730820 0.000000 10.600573 7.214938 5.851509 8.190666 2.179287 3.455662 2.966204 4.529608 4.337985 1.096323 3.955684 2.186965 3.454828 7.029165 9.512129 10.417659 11.587757 3.088412 3.088639 5.273180 0.000000 6.389687 5.299676 2.947305 4.680863 3.474744 2.201913 4.597306 2.977707 4.267018 3.957359 1.098156 3.449217 2.176034 4.278695 6.138290 6.763246 7.271198 5.314937 5.314166 5.171477 5.053607 0.000000 4.615298 3.244558 1.021090 2.476206 4.002220 2.633042 4.418939 2.074614 3.380784 5.073139 2.752116 5.127391 4.156963 2.093014 3.940611 4.718120 5.722116 5.152706 5.145074 3.902320 6.088619 2.246068 0.000000 10.623952 8.289267 6.350165 8.593630 3.427977 3.911799 4.826668 5.368232 5.793489 2.183162 3.448707 1.095745 2.177180 7.725838 10.036668 10.786677 11.473975 5.157519 5.156966 6.866082 2.516963 4.344429 6.169949 0.000000 8.796755 7.531767 5.254742 7.169684 3.916178 3.429064 5.415387 4.794509 5.759580 3.450797 2.178349 2.177120 1.095890 6.648467 8.630663 9.228734 9.554818 5.981350 5.980374 6.819256 4.353833 2.497785 4.708956 2.498826 0.000000 2.665443 3.542160 4.319218 2.123272 7.914985 6.786553 7.662992 5.589062 6.181671 9.193677 7.165828 9.475353 8.562615 3.177502 1.107772 2.162211 4.041056 8.311960 8.116891 5.847015 10.083143 6.574053 4.446457 10.537020 9.054572 0.000000 3.379385 2.368945 3.921674 2.081667 7.307305 6.361872 6.796093 4.984797 5.276102 8.668939 7.023631 9.164361 8.435726 2.532299 1.103665 2.182158 4.596676 7.266001 7.297756 4.734540 9.459811 6.637564 4.393121 10.255923 9.086412 1.792659 0.000000 2.442599 3.261819 2.541870 1.021892 6.150699 4.840837 6.291029 3.949223 4.966964 7.294841 4.941095 7.357185 6.312112 2.123730 2.118756 2.671521 3.716727 6.937513 6.970228 5.057466 8.285403 4.225963 2.245107 8.384168 6.715151 2.574386 2.979312 0.000000 2.130220 4.755009 5.678258 3.428014 9.265060 8.141530 8.975414 6.942007 7.485849 10.545057 8.490192 10.815658 9.877662 4.513060 2.184174 1.111811 2.731364 9.389333 9.611482 7.080180 11.429595 7.855552 5.782817 11.871211 10.328833 2.478918 2.558487 3.706098 0.000000 2.126775 3.972575 4.592299 2.752021 7.989405 6.895843 7.762890 5.769502 6.348206 9.228527 7.253580 9.497022 8.604626 3.609309 2.187177 1.111508 2.693109 8.067619 8.534575 6.054368 10.103015 6.686902 4.713905 10.536570 9.084238 3.094140 2.520747 2.991487 1.811669 0.000000 2.135229 6.170677 6.022594 4.360321 9.300325 8.054049 9.421855 7.266708 8.139634 10.350387 7.990112 10.298130 9.197095 5.451229 4.102681 2.734638 1.110853 9.743315 10.293470 8.090432 11.319462 7.194051 5.730106 11.236373 9.401554 4.649370 4.823892 3.970349 3.139561 2.511056 0.000000 2.063998 6.848319 6.412706 4.665741 9.784252 8.426904 10.065966 7.756614 8.791789 10.770705 8.155832 10.556896 9.322824 5.950457 4.464787 3.363210 1.101372 10.552092 10.865507 8.836599 11.805624 7.211971 5.916276 11.459920 9.383455 4.625773 5.426499 4.027062 3.709767 3.683857 1.806175 0.000000 2.132855 6.728707 6.916003 4.842138 10.447378 9.173481 10.474215 8.258711 9.085091 11.570305 9.156639 11.555330 10.426755 6.115702 4.123331 2.731929 1.110387 10.889335 11.237343 8.913546 12.548761 8.319591 6.666304 12.526132 10.636661 4.294818 4.864433 4.558297 2.550646 3.080937 1.805595 1.803969 0.000000 C13H16N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:17,12,13,10,11,7,9,15,16,5,6,8,14,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,10.3,11.3,12.3,13.3,16.1/rA:33OO1NNC3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s7s8;s5;s6;s10;s11s12;s2s3s4;s4;s1s15;s1;s7;s7;s9;s10;s11;s3;s12;s13;s15;s15;s4;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0048823 0.1790079 0.1555283 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= 9045 NPrTT= 46158 LenC2= 7716 LenP2D= 24908. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.69D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -763.628855535314 -763.520098556473 0.108756978841 -763.825990964723 -0.305892408250 -763.856405812182 -0.030414847459 -763.935928474267 -0.079522662085 -763.944162129488 -0.008233655221 -763.944735314251 -0.000573184763 -763.944785659639 -0.000050345388 -763.944788545083 -0.000002885444 -763.944763624600 0.000024920483 -763.944763668822 -0.000000044222 -763.944763824132 -0.000000155310 -763.944763958863 -0.000000134732 -763.944763976882 -0.000000018018 -763.944763978299 -0.000000001417 -763.944763978361 -0.000000000062 -763.944763978356 0.000000000006 -763.944763978 17 7.601922219919e+02 -4.005757338750e+03 1.369330597878e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389181. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.68D-15 1.00D-09 XBig12= 4.22D+02 1.27D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.68D-15 1.00D-09 XBig12= 1.20D+02 1.85D+00. 99 vectors produced by pass 2 Test12= 8.68D-15 1.00D-09 XBig12= 7.03D-01 9.84D-02. 99 vectors produced by pass 3 Test12= 8.68D-15 1.00D-09 XBig12= 2.98D-04 1.40D-03. 65 vectors produced by pass 4 Test12= 8.68D-15 1.00D-09 XBig12= 2.99D-08 1.56D-05. 9 vectors produced by pass 5 Test12= 8.68D-15 1.00D-09 XBig12= 2.61D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 8.68D-15 1.00D-09 XBig12= 1.01D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 472 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.883 -5.758 180.532 -9.626 -11.860 88.425 345.248 -1.534 387.579 -25.011 -44.575 143.158 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1792.900S 2017-11-11T22:00:37.000+01:00 -18.77395 -18.72248 -14.03345 -14.01787 -10.02253 -9.95187 -9.94563 -9.93895 -9.93346 -9.91047 -9.90712 -9.90682 -9.90404 -9.90213 -9.90148 -9.89988 -9.88328 -0.95325 -0.94091 -0.85856 -0.83556 -0.78919 -0.73477 -0.69765 -0.68005 -0.64221 -0.63255 -0.61314 -0.57471 -0.54681 -0.54339 -0.52796 -0.51181 -0.49333 -0.47092 -0.44322 -0.44145 -0.41683 -0.41222 -0.40595 -0.39925 -0.39287 -0.38298 -0.38011 -0.37133 -0.36514 -0.34877 -0.33964 -0.33700 -0.33073 -0.32014 -0.31706 -0.30466 -0.29152 -0.28602 -0.27853 -0.22363 -0.21713 -0.21626 -0.20901 -0.20715 -0.17034 -0.04754 -0.03351 -0.00027 0.02920 0.04372 0.04858 0.08447 0.09003 0.09740 0.10885 0.11433 0.11811 0.11968 0.12431 0.13268 0.13560 0.15293 0.15520 0.16380 0.16444 0.17002 0.17124 0.18032 0.18469 0.18762 0.19532 0.20480 0.20922 0.21443 0.21982 0.23326 0.23372 0.23905 0.24685 0.26744 0.26951 0.27797 0.27943 0.29735 0.30763 0.31344 0.31456 0.31540 0.32355 0.33133 0.33497 0.33853 0.34932 0.35701 0.35942 0.36313 0.37180 0.37782 0.39144 0.39395 0.40310 0.41414 0.41841 0.42697 0.43329 0.44332 0.45001 0.45034 0.45382 0.48586 0.49072 0.51355 0.51511 0.52512 0.53823 0.56256 0.56951 0.58026 0.61359 0.62347 0.64620 0.65861 0.66365 0.67174 0.69302 0.70888 0.71199 0.74604 0.78294 0.78816 0.80614 0.82212 0.84025 0.85943 0.87175 0.88949 0.91299 0.91811 0.92147 0.93996 0.95262 0.96024 0.97279 0.98818 1.00268 1.01075 1.02929 1.06382 1.07829 1.09880 1.10950 1.11086 1.12166 1.13792 1.15693 1.17948 1.19197 1.20217 1.22414 1.25101 1.30740 1.31184 1.40881 1.41188 1.46090 1.48566 1.67812 1.69025 22.29094 22.41653 22.47561 22.50823 22.52673 22.58476 22.59574 22.61017 22.62472 22.68882 22.70295 22.74770 22.79904 31.47824 31.51742 41.50167 41.55760 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 O O N 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 H -0.299298 -0.296907 -0.465735 -0.412577 0.312663 0.098718 -0.588061 0.304552 -0.353538 -0.406911 -0.364719 -0.235753 -0.252611 0.274727 -0.362791 -0.252856 -0.491664 0.235953 0.236742 0.290140 0.241073 0.206970 0.291462 0.224070 0.223197 0.229502 0.254294 0.308561 0.197301 0.207637 0.205459 0.233169 0.207231 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 O O N N C C C C C C C C C C C C C -0.299298 -0.296907 -0.174273 -0.104016 0.312663 0.098718 -0.115366 0.304552 -0.063398 -0.165838 -0.157750 -0.011683 -0.029413 0.274727 0.121005 0.152082 0.154195 0.00000 8.95505763e-01 1.25510439e+00 3.32521202e-01 2.27883011e+02 -5.75829230e+00 1.80531629e+02 -9.62575219e+00 -1.18599814e+01 8.84250148e+01 -6.3431 -4.7067 0.0005 0.0006 0.0008 3.6676 15.2081 30.8766 51.1936 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 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 15.0718 30.8713 51.1542 66.6029 90.8034 102.1717 108.1422 163.4827 196.3471 205.0707 215.4917 253.2201 277.1097 279.8962 299.4293 389.2143 410.7942 428.8376 444.1832 481.4807 524.3845 542.7790 591.1677 593.9493 619.5542 691.7550 706.1805 710.3892 717.9327 767.1957 784.3659 804.9922 808.6289 831.5497 851.4346 896.6421 917.4736 949.6154 963.9999 978.0354 988.8553 1013.0363 1022.0077 1064.3033 1072.5823 1090.1032 1109.3772 1112.6016 1120.5004 1146.3681 1154.6764 1169.0135 1194.2900 1200.6019 1209.3189 1218.6264 1253.1122 1260.6857 1293.2126 1324.2892 1354.8407 1373.6982 1400.1006 1422.6811 1437.4336 1447.1876 1458.3361 1460.1992 1462.6083 1465.3341 1479.5349 1488.1705 1510.2218 1589.0992 1619.3967 1623.6537 1642.4212 2929.2960 2939.0513 2969.1444 2981.5677 3003.4373 3007.3729 3007.6246 3079.2633 3101.6725 3103.9123 3123.2906 3137.6238 3159.2504 3234.9465 3537.5616 3548.6877 3.9270 4.0229 3.6554 4.9121 3.6122 3.4614 3.4224 3.2566 5.3500 3.9740 1.3043 3.9547 2.1331 2.3670 3.9933 2.5628 2.6138 1.4835 4.0762 3.0732 2.6375 6.3947 4.8971 1.3074 3.7846 4.6449 7.2349 5.9742 1.7506 1.9953 2.9752 1.2784 4.0521 4.4768 1.3362 2.7950 1.6168 1.7023 2.6590 1.3291 2.0154 2.9841 2.1926 4.3243 2.9131 1.8867 1.1375 2.3529 1.3880 1.8982 1.4710 1.1389 1.8831 1.3207 1.6807 1.6376 1.4932 1.6767 1.6248 2.6311 1.3065 1.3967 4.0790 1.2206 1.1537 2.3445 1.0593 2.1714 1.1705 1.0781 1.1280 1.7964 2.6605 6.5202 7.1192 5.3556 6.0442 1.0389 1.0499 1.0607 1.0800 1.0928 1.0982 1.1032 1.0963 1.0882 1.0979 1.0873 1.0932 1.0999 1.0964 1.0766 1.0767 0.0005 0.0023 0.0056 0.0128 0.0175 0.0213 0.0236 0.0513 0.1215 0.0985 0.0357 0.1494 0.0965 0.1093 0.2109 0.2287 0.2599 0.1607 0.4738 0.4198 0.4273 1.1100 1.0084 0.2717 0.8559 1.3096 2.1258 1.7763 0.5316 0.6920 1.0785 0.4881 1.5611 1.8239 0.5707 1.3239 0.8019 0.9044 1.4559 0.7490 1.1611 1.8043 1.3493 2.8860 1.9745 1.3210 0.8249 1.7161 1.0268 1.4697 1.1556 0.9170 1.5825 1.1217 1.4482 1.4328 1.3815 1.5701 1.6010 2.7187 1.4130 1.5529 4.7112 1.4556 1.4045 2.8930 1.3273 2.7279 1.4753 1.3640 1.4548 2.3440 3.5751 9.7009 10.9998 8.3185 9.6064 5.2523 5.3435 5.5094 5.6568 5.8078 5.8522 5.8794 6.1247 6.1682 6.2318 6.2492 6.3407 6.4677 6.7599 7.9382 7.9888 0.6223 0.6072 0.8441 6.9871 6.6570 2.2217 13.5900 0.3107 0.0405 2.5189 5.6923 7.2453 10.6122 3.3365 12.1406 19.2569 5.0782 1.4467 0.1634 1.1417 3.0925 0.8473 16.3972 193.0572 1.6770 1.7461 4.5382 7.4156 46.7110 59.9839 2.1217 56.5222 3.6720 1.0219 0.0716 3.8575 4.6323 0.4925 7.4105 0.1350 17.1850 34.3507 8.8515 119.6647 2.8193 4.1971 1.3806 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