Gaussian 09 GINC-KIMIK2032 CBGUSER 000227087 EM64L-G09RevD.01 8-Jan-2018 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 260.1607999999998 0 1 AuxInfo=1/0/N:19,20,17,18,7,8,9,10,11,12,15,16,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:38OOO1O1NNCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s6;s6s9;s5;s6;s1s11;s2s12;s3s12s13;s4s11s14;s1;s2;s17;s18;s7;s7;s8;s8;s9;s9;s10;s10;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25757.inp" -scrdir="/scratch/" chk=000227087.chk nprocshared=4 mem=7500MB #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 000227087 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 16 16 16 16 14 14 12 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 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 2 2 0 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 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 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 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 17 17 17 18 18 18 19 19 19 20 20 20 13 17 14 18 15 16 7 8 11 9 10 12 8 21 22 23 24 10 25 26 27 28 13 16 14 15 15 16 19 29 30 20 31 32 33 34 35 36 37 38 1.3832 1.413 1.3833 1.4131 1.2292 1.2292 1.4611 1.4609 1.3659 1.461 1.461 1.3659 1.4919 1.0808 1.0799 1.08 1.0805 1.492 1.0808 1.0798 1.0799 1.0805 1.3422 1.4896 1.3422 1.4896 1.483 1.4829 1.5139 1.097 1.0969 1.5139 1.097 1.097 1.0937 1.095 1.0951 1.0936 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 13 14 7 8 9 10 5 5 8 8 21 5 5 7 7 23 6 6 10 10 25 6 6 9 9 27 5 5 13 6 6 14 1 1 11 2 2 12 3 3 12 4 4 11 1 1 1 19 19 29 2 2 2 20 20 31 17 17 17 33 33 34 18 18 18 36 36 37 1 2 5 5 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 11 11 12 12 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 27 28 27 28 28 13 16 16 14 15 15 11 15 15 12 16 16 12 13 13 11 14 14 19 29 30 29 30 30 20 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 110.6515 110.649 117.4519 117.4553 117.46 117.4571 117.3801 113.0387 117.7779 118.5648 117.5162 113.0238 118.6553 118.5829 116.8894 117.4479 117.3741 113.0403 117.786 118.5652 117.5112 113.025 118.6557 118.5748 116.8832 117.4587 124.9505 115.8526 119.197 124.9516 115.8521 119.1963 120.5733 117.3901 122.0366 120.5544 117.4053 122.0403 121.1081 120.1291 118.7628 121.1037 120.1294 118.7669 109.0068 110.5171 110.9163 108.9825 108.8273 108.5507 109.0074 110.52 110.9145 108.976 108.825 108.5576 110.9758 110.6015 110.6329 108.8035 108.8022 106.9097 110.9753 110.5941 110.6292 108.809 108.8107 106.9076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 13 13 13 18 18 14 14 14 11 11 11 11 7 7 8 8 12 12 12 12 9 9 10 10 21 21 22 22 25 25 26 26 5 5 16 16 5 5 13 13 6 6 15 15 6 6 14 14 1 1 11 11 2 2 12 12 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 13 13 17 17 17 14 14 18 18 18 7 7 8 8 11 11 11 11 9 9 10 10 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 11 15 19 29 30 12 16 20 31 32 21 22 23 24 13 16 13 16 25 26 27 28 14 15 14 15 23 24 23 24 27 28 27 28 1 15 1 15 4 14 4 14 2 16 2 16 3 13 3 13 3 12 3 12 4 11 4 11 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -90.003 89.9995 179.3966 -60.8516 59.5913 -89.9993 89.9996 179.394 -60.8601 59.5923 0.345 -141.4341 141.408 -2.0069 -120.0029 59.9682 -49.7515 130.2196 0.331 -141.4336 141.4096 -2.0275 -119.9919 59.9975 -49.7335 130.2559 -151.8233 -1.9598 -0.0218 149.8417 -151.8303 -1.9705 -0.0227 149.8371 0.0036 -179.9991 -179.9667 0.0307 0.0811 -179.8659 -179.946 0.107 -0.0002 -179.999 -179.9893 0.0119 0.0842 -179.8649 -179.9258 0.1251 -0.1012 179.8484 179.9014 -0.149 -0.0768 179.8708 179.9221 -0.1303 179.8915 -59.2514 59.0151 59.194 -179.9489 -61.6824 -59.0186 61.8384 -179.895 179.8952 -59.2461 59.0109 59.1978 -179.9435 -61.6866 -59.0181 61.8406 -179.9024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10921 LenP2D= 34972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.42D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00569 0.00582 0.00604 0.00885 0.01408 0.01423 0.01520 0.01596 0.01709 0.01828 0.01972 0.02077 0.02108 0.02143 0.02281 0.02487 0.02509 0.02520 0.03599 0.03605 0.03615 0.03797 0.03826 0.04013 0.04725 0.05116 0.05139 0.05162 0.05645 0.05679 0.05700 0.05703 0.05717 0.05822 0.05828 0.11062 0.11291 0.11354 0.12327 0.12354 0.12396 0.12443 0.12959 0.13537 0.13594 0.15978 0.15988 0.16000 0.16000 0.16000 0.16008 0.16078 0.16236 0.17594 0.17944 0.21737 0.21990 0.22562 0.24248 0.24866 0.24957 0.24979 0.25000 0.25071 0.25128 0.28224 0.28750 0.29342 0.29927 0.30062 0.30973 0.31608 0.32294 0.32621 0.33164 0.33597 0.33816 0.33996 0.34022 0.34210 0.34222 0.34231 0.34255 0.34305 0.34374 0.34396 0.35091 0.35527 0.35903 0.35927 0.35936 0.35954 0.35990 0.35997 0.36007 0.36019 0.36283 0.36799 0.42343 0.43638 0.48702 0.50472 0.51782 0.53343 0.55327 0.59340 0.86890 0.91423 RFO step: Lambda=-8.19805052D-07. 1 2 3 0.00208989 0.00000321 0.00000000 0.00000193 0.00000078 0.00000078 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 R35 R36 R37 R38 R39 R40 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.65742 2.82622 2.65743 2.82623 2.42318 2.42318 2.79089 2.79304 2.60119 2.79089 2.79303 2.60119 2.90936 2.06865 2.06776 2.06855 2.06890 2.90937 2.06864 2.06777 2.06855 2.06890 2.63758 2.87161 2.63758 2.87162 2.76143 2.76146 2.88309 2.08461 2.09523 2.88309 2.08460 2.09523 2.08922 2.08673 2.08557 2.08922 2.08673 2.08557 2.04673 2.04679 2.28865 2.29824 2.28865 2.29823 2.04874 2.01826 2.07305 2.08921 2.00602 2.02053 2.04386 2.08649 2.07181 2.01046 2.04873 2.01826 2.07305 2.08921 2.00602 2.02052 2.04387 2.08649 2.07181 2.01046 2.13876 2.02576 2.11762 2.13875 2.02577 2.11762 2.06020 2.11116 2.10716 2.06016 2.11122 2.10716 2.08679 2.14269 2.05369 2.08675 2.14271 2.05369 1.85606 1.89715 1.89129 1.95756 1.94890 1.91042 1.85605 1.89717 1.89128 1.95757 1.94889 1.91041 1.91885 1.93868 1.92740 1.89358 1.89060 1.89366 1.91884 1.93869 1.92740 1.89357 1.89060 1.89366 -2.30601 0.93845 3.09348 -1.07879 0.99598 -2.30573 0.93866 3.09345 -1.07881 0.99596 0.25011 -2.20784 2.22580 -0.23649 -2.36843 0.82163 -0.83261 2.35745 0.25008 -2.20787 2.22580 -0.23650 -2.36841 0.82164 -0.83260 2.35744 -2.61652 0.00594 0.00361 2.62608 -2.61654 0.00592 0.00361 2.62607 0.15117 -3.09304 -3.04139 -0.00242 -0.15843 2.99071 3.03100 -0.10305 0.15133 -3.09281 -3.04122 -0.00218 -0.15754 2.99048 3.03187 -0.10329 0.00421 3.13915 -3.03174 0.10319 0.00520 3.13899 -3.03083 0.10296 -3.13627 -1.04017 1.06169 1.07527 -3.11182 -1.00996 -1.07647 1.01963 3.12148 -3.13624 -1.04015 1.06171 1.07527 -3.11182 -1.00996 -1.07647 1.01963 3.12149 -0.00002 0.00005 -0.00004 0.00004 -0.00004 -0.00004 -0.00012 -0.00016 -0.00020 -0.00012 -0.00016 -0.00020 -0.00011 -0.00003 0.00000 -0.00002 -0.00002 -0.00011 -0.00003 0.00000 -0.00002 -0.00002 0.00006 -0.00001 0.00006 -0.00002 -0.00002 -0.00005 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00011 -0.00017 0.00002 0.00004 0.00002 0.00004 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00000 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-0.00007 -0.00003 0.00002 -0.00006 0.00012 0.00003 0.00001 -0.00011 0.00002 -0.00006 0.00012 0.00003 0.00001 -0.00011 0.00098 0.00008 -0.00175 -0.00163 -0.00168 0.00088 0.00000 -0.00174 -0.00163 -0.00168 0.00231 0.00224 -0.00196 -0.00196 -0.00186 -0.00302 0.00112 -0.00004 0.00232 0.00224 -0.00195 -0.00195 -0.00187 -0.00302 0.00111 -0.00004 -0.00017 0.00008 -0.00019 0.00006 -0.00016 0.00008 -0.00019 0.00006 -0.00071 0.00020 0.00050 0.00141 0.00109 -0.00015 -0.00006 -0.00130 -0.00076 0.00013 0.00045 0.00133 0.00077 -0.00009 -0.00036 -0.00122 -0.00017 0.00071 -0.00108 -0.00020 -0.00052 0.00077 -0.00140 -0.00012 -0.00062 -0.00061 -0.00071 -0.00060 -0.00059 -0.00069 -0.00061 -0.00060 -0.00070 -0.00062 -0.00062 -0.00072 -0.00060 -0.00059 -0.00069 -0.00061 -0.00060 -0.00070 2.65747 2.82608 2.65748 2.82608 2.42336 2.42336 2.79029 2.79249 2.60057 2.79029 2.79249 2.60057 2.90938 2.06861 2.06776 2.06852 2.06888 2.90938 2.06861 2.06776 2.06852 2.06888 2.63779 2.87176 2.63779 2.87176 2.76095 2.76096 2.88312 2.08461 2.09521 2.88312 2.08461 2.09521 2.08919 2.08674 2.08559 2.08920 2.08674 2.08559 2.04651 2.04654 2.28998 2.29993 2.28997 2.29992 2.04871 2.01839 2.07312 2.08918 2.00598 2.02057 2.04374 2.08660 2.07175 2.01053 2.04871 2.01839 2.07312 2.08918 2.00598 2.02057 2.04374 2.08660 2.07175 2.01053 2.13886 2.02568 2.11766 2.13885 2.02569 2.11766 2.05995 2.11139 2.10727 2.05993 2.11142 2.10727 2.08665 2.14302 2.05350 2.08663 2.14304 2.05350 1.85605 1.89708 1.89134 1.95770 1.94883 1.91039 1.85604 1.89709 1.89133 1.95770 1.94882 1.91039 1.91886 1.93862 1.92751 1.89360 1.89061 1.89355 1.91886 1.93863 1.92751 1.89360 1.89061 1.89355 -2.30502 0.93853 3.09174 -1.08042 0.99430 -2.30485 0.93865 3.09171 -1.08044 0.99428 0.25242 -2.20561 2.22385 -0.23845 -2.37029 0.81862 -0.83149 2.35741 0.25240 -2.20563 2.22385 -0.23845 -2.37028 0.81862 -0.83149 2.35740 -2.61669 0.00601 0.00343 2.62613 -2.61670 0.00601 0.00342 2.62613 0.15046 -3.09284 -3.04089 -0.00101 -0.15734 2.99055 3.03094 -0.10435 0.15057 -3.09269 -3.04078 -0.00084 -0.15677 2.99040 3.03151 -0.10451 0.00404 3.13986 -3.03283 0.10300 0.00468 3.13975 -3.03223 0.10284 -3.13688 -1.04077 1.06098 1.07467 -3.11241 -1.01065 -1.07708 1.01903 3.12078 -3.13687 -1.04076 1.06099 1.07467 -3.11240 -1.01065 -1.07708 1.01903 3.12079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000045 0.007974 0.002090 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.321479e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 17 17 17 18 18 18 19 19 19 20 20 20 13 17 14 18 15 16 7 8 11 9 10 12 8 21 22 23 24 10 25 26 27 28 13 16 14 15 15 16 19 29 30 20 31 32 33 34 35 36 37 38 1.4062 1.4956 1.4063 1.4956 1.2823 1.2823 1.4769 1.478 1.3765 1.4769 1.478 1.3765 1.5396 1.0947 1.0942 1.0946 1.0948 1.5396 1.0947 1.0942 1.0946 1.0948 1.3957 1.5196 1.3957 1.5196 1.4613 1.4613 1.5257 1.1031 1.1087 1.5257 1.1031 1.1087 1.1056 1.1043 1.1036 1.1056 1.1043 1.1036 -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 = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 13 14 7 8 9 10 5 5 8 8 21 5 5 7 7 23 6 6 10 10 25 6 6 9 9 27 5 5 13 6 6 14 1 1 11 2 2 12 3 3 12 4 4 11 1 1 1 19 19 29 2 2 2 20 20 31 17 17 17 33 33 34 18 18 18 36 36 37 1 2 5 5 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 11 11 12 12 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 27 28 27 28 28 13 16 16 14 15 15 11 15 15 12 16 16 12 13 13 11 14 14 19 29 30 29 30 30 20 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 117.2687 117.2724 131.1297 131.6796 131.1299 131.6787 117.3842 115.6378 118.7769 119.703 114.9365 115.7676 117.1048 119.5472 118.7062 115.1909 117.3838 115.6379 118.7772 119.7029 114.9365 115.7675 117.1049 119.5472 118.7062 115.1909 122.5421 116.0674 121.3309 122.5415 116.068 121.3309 118.0409 120.9606 120.7315 118.0383 120.9639 120.7311 119.5643 122.767 117.6677 119.5622 122.7683 117.668 106.3444 108.6986 108.3629 112.1599 111.6638 109.4587 106.3439 108.6996 108.3625 112.1604 111.6634 109.4586 109.9418 111.0782 110.4316 108.4939 108.3234 108.4987 109.9416 111.0786 110.4317 108.4938 108.3233 108.4987 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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|-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 17 17 13 13 13 18 18 14 14 14 11 11 11 11 7 7 8 8 12 12 12 12 9 9 10 10 21 21 22 22 25 25 26 26 5 5 16 16 5 5 13 13 6 6 15 15 6 6 14 14 1 1 11 11 2 2 12 12 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 13 13 17 17 17 14 14 18 18 18 7 7 8 8 11 11 11 11 9 9 10 10 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 11 15 19 29 30 12 16 20 31 32 21 22 23 24 13 16 13 16 25 26 27 28 14 15 14 15 23 24 23 24 27 28 27 28 1 15 1 15 4 14 4 14 2 16 2 16 3 13 3 13 3 12 3 12 4 11 4 11 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -132.1246 53.7694 177.2436 -61.81 57.0653 -132.1089 53.781 177.2415 -61.8112 57.0643 14.33 -126.5002 127.5292 -13.55 -135.7009 47.0762 -47.7053 135.0719 14.3284 -126.5015 127.5289 -13.5503 -135.6998 47.0764 -47.7047 135.0715 -149.9158 0.3402 0.2071 150.4631 -149.9165 0.3395 0.2068 150.4628 8.6616 -177.2182 -174.259 -0.1389 -9.0774 171.355 173.6633 -5.9043 8.6704 -177.2051 -174.2493 -0.1248 -9.0264 171.3422 173.7135 -5.918 0.2413 179.8601 -173.7061 5.9126 0.2979 179.8506 -173.6537 5.899 -179.6948 -59.5972 60.8302 61.6083 -178.294 -57.8667 -61.6772 58.4204 178.8478 -179.6936 -59.596 60.8316 61.6084 -178.294 -57.8664 -61.6771 58.4206 -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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:19,20,17,18,7,8,9,10,11,12,15,16,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:38OOO1O1NNCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s6;s6s9;s5;s6;s1s11;s2s12;s3s12s13;s4s11s14;s1;s2;s17;s18;s7;s7;s8;s8;s9;s9;s10;s10;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.624094 0.000000 2.741346 4.734806 0.000000 4.734971 2.741604 5.314055 0.000000 2.829185 4.870167 4.753397 2.725971 0.000000 4.870003 2.828806 2.726002 4.753305 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9.121091 8.243479 1.845442 0.000000 7.129919 3.381681 4.829936 6.134374 7.536484 2.188462 8.481628 8.763627 2.287055 1.094627 6.201092 3.390510 5.913922 3.885290 4.640399 5.346270 7.507170 4.275905 8.971307 4.307706 8.283536 9.121050 9.567405 8.758295 3.194019 2.621565 0.000000 6.488701 2.803676 4.469852 5.279200 6.747386 2.204008 7.499436 7.832829 2.277737 1.094814 5.439193 2.902250 5.264968 3.226598 4.124591 4.554391 7.179222 4.103105 8.551847 4.264374 7.114356 8.243482 8.758331 7.690122 2.592418 3.195808 1.848513 0.000000 2.124016 6.540843 2.289450 6.408987 4.758512 4.847926 6.111110 5.086326 5.127112 6.202442 4.091515 4.251672 2.763668 5.224896 2.805384 5.224007 1.103128 7.477443 2.194123 8.793550 6.568844 6.888515 5.285986 4.876357 4.954552 5.240691 6.945388 6.709341 0.000000 2.123875 6.508193 3.453311 5.881242 3.953007 5.406661 5.353950 4.374563 6.100371 6.871929 3.633184 4.572165 2.726792 5.175706 3.340582 4.859585 1.108748 7.125064 2.192237 8.563737 6.060555 5.905823 4.321891 4.544062 6.139156 6.268301 7.508312 7.381082 1.805853 0.000000 6.541106 2.124030 6.409014 2.290396 4.848376 4.758355 5.127627 6.202916 6.110955 5.086075 4.252011 4.091524 5.225119 2.763759 5.224122 2.805688 7.477580 1.103123 8.793792 2.194127 4.955070 5.241220 6.945864 6.709790 6.568786 6.888305 5.285602 4.876173 7.689977 7.184237 0.000000 6.508352 2.123874 5.880879 3.454393 5.407190 3.952560 6.100943 6.872449 5.353428 4.373917 4.572507 3.633037 5.175859 2.726849 4.859596 3.340862 7.125078 1.108748 8.563814 2.192232 6.139642 6.268976 7.508900 7.381494 6.060122 5.905252 4.321096 4.543482 7.184124 6.693314 1.805848 0.000000 3.394376 8.768675 4.820536 8.033066 5.720548 7.353755 6.880899 5.517492 7.670343 8.736398 5.636866 6.633801 4.607577 7.393998 5.179227 7.033879 2.168063 9.540875 1.105567 10.960192 7.557866 7.493689 5.233507 5.350433 7.451133 7.727068 9.462201 9.214281 2.547759 2.543868 9.576615 9.184687 0.000000 2.667838 8.269087 5.063577 6.995021 4.408828 7.405111 5.375505 3.930675 7.947602 8.791979 4.681344 6.409262 3.992666 6.868215 5.013746 6.182788 2.181470 8.954047 1.104251 10.431814 6.109877 5.941330 3.522972 3.830835 7.692456 8.233515 9.586966 9.104559 3.111307 2.539715 8.793988 8.706906 1.793362 0.000000 2.668269 8.292975 4.354993 7.442257 5.141004 7.006387 6.129524 4.710398 7.228725 8.279499 5.043533 6.183517 4.016917 6.903564 4.673849 6.471239 2.172842 9.232892 1.103635 10.617859 6.616237 6.916540 4.653691 4.224501 6.788688 7.480929 9.151599 8.570881 2.530691 3.105769 9.207883 9.083678 1.790940 1.791848 0.000000 8.768827 3.394374 8.032854 4.821365 7.354222 5.720194 7.670876 8.736864 6.880403 5.516895 6.634093 5.636751 7.394126 4.607621 7.033863 5.179483 9.540870 2.168062 10.960276 1.105567 7.451595 7.727721 9.462735 9.214641 7.557418 7.493149 5.232769 5.349841 9.576436 9.184683 2.547763 2.543859 11.644855 11.072516 11.394989 0.000000 8.269067 2.667827 6.994753 5.064090 7.405373 4.408468 7.947851 8.792178 5.374928 3.929995 6.409399 4.681181 6.868211 3.992665 6.182671 5.013894 8.953853 2.181477 10.431672 1.104251 7.692591 8.233892 9.587253 9.104620 6.109265 5.940780 3.522249 3.830048 8.793627 8.706722 3.111312 2.539716 11.072279 10.716598 10.783877 1.793361 0.000000 8.293050 2.668276 7.442324 4.355237 7.006575 5.140902 7.228889 8.279643 6.129328 4.710164 6.183649 5.043504 6.903624 4.016948 6.471224 4.673996 9.232815 2.172843 10.617870 1.103635 6.788787 7.481154 9.151788 8.570952 6.616022 6.916354 4.653449 4.224205 9.207639 9.083603 2.530696 3.105766 11.394918 10.784034 10.886955 1.790939 1.791848 0.000000 0.4440259 0.2558283 0.1702915 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= 228 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10778 LenP2D= 34183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.48D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 226 227 227 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -952.930711806855 -953.033344087844 -0.102632280989 -953.156337513229 -0.122993425385 -952.523564575184 0.632772938045 -953.226430956851 -0.702866381667 -953.279977647343 -0.053546690492 -953.280289265318 -0.000311617975 -953.280375240744 -0.000085975426 -953.280398557060 -0.000023316316 -953.280403837729 -0.000005280669 -953.280814824625 -0.000410986896 -953.280815182185 -0.000000357560 -953.280814947359 0.000000234826 -953.280815319470 -0.000000372111 -953.280815383797 -0.000000064327 -953.280815390853 -0.000000007056 -953.280815391026 -0.000000000172 -953.280815391166 -0.000000000141 -953.280815391174 -0.000000000008 -953.280815391 19 9.508133246535e+02 -5.514722173482e+03 1.966904416474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 983040000 MDV= 591788894 LenX= 591788894 LenY= 591732757 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.01184021e-04 5.89174012e-04 -2.10035818e-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 35 36 37 38 8 8 8 8 7 7 6 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 1 1 -0.001599623 0.001663001 -0.031066755 0.001635757 -0.001709790 -0.031060923 0.009108765 0.060242963 0.000332324 -0.009097161 -0.060117114 0.000329970 -0.001090366 0.006071397 0.012436832 0.001018130 -0.006087096 0.012452834 0.000843661 -0.028514038 -0.004067256 0.026642602 0.001977982 -0.006322847 -0.000805681 0.028448753 -0.004119705 -0.026508111 -0.001929418 -0.006320957 -0.024654088 -0.014849659 0.004361749 0.024727985 0.014865961 0.004373743 -0.011206210 0.028023935 -0.003230546 0.011113468 -0.027992406 -0.003217660 0.008865576 -0.044222367 0.003001351 -0.008877555 0.044047697 0.003017907 0.021637215 0.011589499 0.034488088 -0.021625943 -0.011571804 0.034517943 0.003894015 0.002350279 -0.005841005 -0.003891551 -0.002307042 -0.005955672 -0.006173916 -0.002913334 -0.006448024 -0.000385896 -0.010428232 -0.003220780 0.011068200 -0.000018934 -0.002063558 0.002355906 0.008928376 -0.002517363 0.006163005 0.002905795 -0.006463550 0.000351848 0.010527305 -0.003193445 -0.011146174 0.000027075 -0.002028441 -0.002359243 -0.008965868 -0.002535336 -0.006845677 0.003983727 0.003572965 -0.002889650 -0.008806926 0.003799036 0.006833549 -0.003950378 0.003557091 0.002901193 0.008764252 0.003783393 0.002053865 0.000789650 0.006274848 0.004585673 -0.004860224 -0.001837603 -0.000613358 0.006005598 -0.001666796 -0.002080609 -0.000800667 0.006326857 -0.004555206 0.004817871 -0.001802841 0.000605606 -0.005985820 -0.001645868 0.060242963 0.015004956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -953.326853820705 -953.326886087270 -0.000032266565 -953.326877397770 0.000008689500 -953.326886426110 -0.000009028340 -953.326886669920 -0.000000243810 -953.326886800430 -0.000000130510 -953.326886852133 -0.000000051703 -953.326886857727 -0.000000005593 -953.326886857806 -0.000000000079 -953.326886857806 0.000000000000 -953.326886858 10 9.489217465735e+02 -5.409587578597e+03 1.916176780871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 983040000 MDV= 591788894 LenX= 591788894 LenY= 591732757 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 V V V V V V V V V V V V -18.775032 -18.775026 -18.748733 -18.748726 -14.039711 -14.039705 -9.987742 -9.987715 -9.963366 -9.963340 -9.955520 -9.955498 -9.947161 -9.947157 -9.946358 -9.946356 -9.937746 -9.937720 -9.884768 -9.884753 -0.960545 -0.953856 -0.938451 -0.930461 -0.913621 -0.910223 -0.771577 -0.735733 -0.688530 -0.685328 -0.662806 -0.630642 -0.581176 -0.577034 -0.571268 -0.562780 -0.547959 -0.522415 -0.513893 -0.485473 -0.472546 -0.469017 -0.456392 -0.456101 -0.451089 -0.427843 -0.411434 -0.407994 -0.388676 -0.368120 -0.366117 -0.360504 -0.349456 -0.347294 -0.343048 -0.339911 -0.338485 -0.336787 -0.328896 -0.323521 -0.320072 -0.317844 -0.316399 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-0.01325 -0.08932 0.08541 0.00919 -0.00562 -0.00417 0.00055 0.00096 0.00320 -0.00349 0.00055 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13233 0.85940 0.93993 0.91881 1.03926 1.20259 1.18472 0.26497 0.34961 0.39745 1.13233 0.85940 0.93993 0.91882 1.03923 1.20274 1.18459 0.26495 0.34973 0.39736 1.13254 0.85915 0.97296 0.88125 1.33481 1.04708 0.97927 0.42482 0.23033 0.37028 1.13254 0.85915 0.97296 0.88126 1.33482 1.04709 0.97924 0.42478 0.23033 0.37026 1.15932 0.83086 0.83628 0.75977 0.96177 0.96945 1.10699 0.06583 0.07646 0.34899 1.15932 0.83086 0.83629 0.75978 0.96175 0.96946 1.10698 0.06581 0.07650 0.34897 1.17433 0.81429 0.75619 0.59669 0.87758 0.83570 0.91813 0.12477 0.08905 0.19773 1.17432 0.81431 0.75491 0.60103 0.82749 0.88861 0.91815 0.08798 0.13410 0.19648 1.17433 0.81429 0.75619 0.59669 0.87757 0.83574 0.91810 0.12476 0.08909 0.19771 1.17432 0.81431 0.75491 0.60103 0.82747 0.88864 0.91814 0.08796 0.13411 0.19648 1.17439 0.81384 0.76141 0.42356 0.87411 0.90006 0.79769 -0.09094 -0.04165 0.21398 1.17439 0.81384 0.76141 0.42354 0.87411 0.90004 0.79770 -0.09098 -0.04157 0.21398 1.17429 0.81393 0.75408 0.34085 0.77553 0.91273 0.88519 0.00484 0.03286 0.23869 1.17429 0.81393 0.75408 0.34086 0.77552 0.91272 0.88520 0.00482 0.03275 0.23873 1.17453 0.81376 0.78231 0.36757 0.91180 0.86233 0.72762 0.12159 0.06234 0.19864 1.17453 0.81376 0.78231 0.36759 0.91180 0.86232 0.72762 0.12179 0.06239 0.19863 1.17445 0.81419 0.74845 0.61588 0.89703 0.84450 0.82926 0.06203 0.12463 0.12052 1.17445 0.81419 0.74845 0.61587 0.89700 0.84464 0.82914 0.06203 0.12468 0.12047 1.17423 0.81435 0.72689 0.68068 0.86423 0.92494 0.92745 0.12108 0.21782 0.22705 1.17423 0.81435 0.72689 0.68069 0.86422 0.92495 0.92745 0.12107 0.21782 0.22704 0.51106 0.23092 0.51352 0.24196 0.51393 0.24693 0.51120 0.23178 0.51106 0.23094 0.51352 0.24196 0.51393 0.24694 0.51119 0.23177 0.51003 0.23324 0.51565 0.28826 0.51004 0.23326 0.51565 0.28826 0.50756 0.28322 0.50952 0.27183 0.50851 0.26016 0.50756 0.28322 0.50952 0.27183 0.50850 0.26015 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 35 36 37 38 O O O O N N C 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 H H -0.289068 -0.289070 -0.232492 -0.232428 -0.115706 -0.115717 -0.384468 -0.397383 -0.384471 -0.397372 0.173570 0.173548 0.066993 0.067086 -0.022473 -0.022735 -0.230930 -0.230912 -0.678706 -0.678704 0.258024 0.244516 0.239140 0.257028 0.258005 0.244524 0.239134 0.257033 0.256736 0.196083 0.256696 0.196091 0.209225 0.218644 0.231336 0.209228 0.218648 0.231348 0.00000 -4.17999924e-04 -2.38541662e-05 1.27042886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0011 -0.0001 0.3229 0.3229 -97.1767 -116.2416 -114.1993 -9.3797 -0.0023 -0.0035 12.0292 -7.0357 -4.9935 -9.3797 -0.0023 -0.0035 -0.0300 -0.0092 -20.3110 0.0068 -0.0079 11.5163 -0.0078 -0.0043 -2.0798 22.1782 -4849.5792 -2806.3634 -324.3755 -103.8774 0.0180 -202.5187 0.0689 0.0451 0.0880 -1168.4695 -893.0456 -516.3583 0.0107 0.0234 -15.6548 0 -953.3268869 8.279E-9 9.855E-5 8.9433856,-5.2308756,-3.71251,-6.9736092,-0.0017251,-0.0025707 C01 [X(C14H18N2O4)] -0.000418 -0.0000239 0.1270429 @ -0.000002351 -0.000035693 -0.000114115 0.000002404 0.000027702 -0.000114741 -0.000040088 -0.000029654 0.000050732 0.000018666 0.000029720 0.000112770 0.000023349 0.000034775 -0.000373251 -0.000026357 -0.000032769 -0.000377257 -0.000018783 0.000133883 0.000086050 -0.000129903 -0.000044358 0.000108398 0.000020154 -0.000135909 0.000087800 0.000128304 0.000047447 0.000104973 0.000192894 -0.000201241 0.000347590 -0.000182591 0.000202320 0.000323431 -0.000102572 0.000102973 0.000018695 0.000103008 -0.000107233 0.000062652 0.000068195 0.000033509 -0.000203745 -0.000076777 -0.000026959 -0.000345196 0.000008085 0.000059745 0.000140285 0.000003896 -0.000043397 0.000136166 -0.000030619 0.000010159 0.000034047 0.000032058 -0.000016977 0.000033311 0.000021961 0.000004081 0.000024115 0.000009057 0.000002267 -0.000003187 -0.000032675 -0.000001252 0.000003553 -0.000027770 -0.000017308 0.000008089 -0.000022463 -0.000003079 0.000021347 -0.000008008 -0.000003765 -0.000002958 0.000032321 0.000002149 0.000003323 0.000028033 0.000017374 0.000009395 -0.000014401 -0.000025578 -0.000019365 0.000004501 -0.000012657 -0.000023471 0.000019994 0.000017061 -0.000025015 -0.000003630 0.000012050 -0.000023062 -0.000011989 -0.000014035 -0.000016332 0.000012548 -0.000011131 -0.000013227 0.000030876 -0.000017386 -0.000016372 0.000011363 0.000014090 -0.000016541 -0.000009954 0.000011157 -0.000012784 -0.000030736 0.000017918 -0.000016101 260.1607999999998 AuxInfo=1/0/N:19,20,17,18,7,8,9,10,11,12,15,16,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:38OOO1O1NNCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s6;s6s9;s5;s6;s1s11;s2s12;s3s12s13;s4s11s14;s1;s2;s17;s18;s7;s7;s8;s8;s9;s9;s10;s10;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000227087 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1607999999998 0 1 AuxInfo=1/0/N:19,20,17,18,7,8,9,10,11,12,15,16,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:38OOO1O1NNCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s6;s6s9;s5;s6;s1s11;s2s12;s3s12s13;s4s11s14;s1;s2;s17;s18;s7;s7;s8;s8;s9;s9;s10;s10;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26513.inp" -scrdir="/scratch/" chk=000227087-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 000227087 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 16 16 16 16 14 14 12 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 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 2 2 0 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 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 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| 0.000430 0.000117 0.104738 0.028114 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.040068e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1591.1621454749 236 552 236 74 74 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 38 38 38 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 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:19,20,17,18,7,8,9,10,11,12,15,16,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:38OOO1O1NNCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s6;s6s9;s5;s6;s1s11;s2s12;s3s12s13;s4s11s14;s1;s2;s17;s18;s7;s7;s8;s8;s9;s9;s10;s10;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.738044 0.000000 2.881565 4.820042 0.000000 4.820004 2.881680 5.484571 0.000000 2.804295 4.947819 4.837080 2.766014 0.000000 4.947750 2.804243 2.765998 4.837087 5.624624 0.000000 4.047346 5.578495 6.111612 2.910728 1.476876 6.718178 0.000000 3.005650 6.270934 5.544982 3.994923 1.478011 6.779007 1.539570 0.000000 5.578485 4.047241 2.910943 6.111521 6.718210 1.476876 7.800372 7.709605 0.000000 6.270915 3.005516 3.995100 5.544900 6.779021 1.478010 7.709584 7.922220 1.539570 0.000000 2.402298 3.855603 3.660903 2.424080 1.376489 4.256615 2.598121 2.604791 5.347219 5.422610 0.000000 3.855559 2.402271 2.424105 3.660886 4.256623 1.376488 5.347186 5.422596 2.598122 2.604780 2.886826 0.000000 1.406245 4.333607 2.409963 3.686673 2.431000 3.771557 3.754667 3.244638 4.622486 5.077780 1.395748 2.550829 0.000000 4.333603 1.406252 3.686725 2.409992 3.771582 2.430993 4.622459 5.077774 3.754657 3.244608 2.550844 1.395747 2.928479 0.000000 2.495434 3.812661 1.282294 4.210222 3.761261 2.458095 5.019220 4.669095 3.182285 3.791914 2.483543 1.519594 1.461286 2.542242 0.000000 3.812683 2.495494 4.210297 1.282295 2.458087 3.761263 3.182268 3.791914 5.019267 4.669124 1.519592 2.483551 2.542242 1.461301 2.932944 0.000000 1.495572 6.605140 2.992242 6.002280 3.999511 5.347039 5.326605 4.204797 5.850820 6.752659 3.609852 4.507066 2.478191 5.227162 3.074448 4.927957 0.000000 6.605282 1.495576 6.002158 2.993013 5.347410 3.999254 5.851209 6.753014 5.326292 4.204384 4.507322 3.609782 5.227291 2.478249 4.927985 3.074684 7.415765 0.000000 2.418387 8.017467 4.291359 7.120860 4.760172 6.808772 5.875032 4.494463 7.199352 8.177082 4.712800 5.954296 3.736605 6.619837 4.482465 6.156303 1.525664 8.823250 0.000000 8.017548 2.418384 7.120722 4.291942 6.809092 4.759896 7.199683 8.177368 5.874622 4.493964 5.954496 4.712698 6.619909 3.736633 6.156265 4.482659 8.823172 1.525666 10.253681 0.000000 4.501518 5.324314 6.249533 2.719959 2.206062 6.649999 1.094680 2.278430 7.661626 7.472927 2.897357 5.317824 4.057186 4.509592 5.148638 3.144890 5.905955 5.697793 6.505480 6.920378 0.000000 4.891857 6.068627 6.988562 3.250142 2.185613 7.439948 1.094214 2.288461 8.618723 8.431362 3.379358 6.085497 4.599183 5.236607 5.858870 3.777848 6.039238 6.080463 6.551593 7.405943 1.845442 0.000000 3.381781 7.129981 6.134371 4.829904 2.188463 7.536496 2.287054 1.094626 8.481672 8.763648 3.390520 6.201109 3.885321 5.913949 5.346282 4.640393 4.276410 7.507568 4.308274 8.971656 3.194015 2.621565 0.000000 2.803873 6.488658 5.279404 4.469494 2.204007 6.747348 2.277736 1.094813 7.499437 7.832811 2.902265 5.439145 3.226636 5.264926 4.554318 4.124603 4.103501 7.179505 4.264917 8.552032 2.592413 3.195809 1.848512 0.000000 5.324374 4.501384 2.720483 6.249328 6.650058 2.206059 7.661652 7.472973 1.094680 2.278433 5.317895 2.897351 4.509666 4.057173 3.144890 5.148728 5.697461 5.905696 6.920125 6.505080 7.450230 8.569227 8.283602 7.114382 0.000000 6.068574 4.891782 3.250150 6.988544 7.439967 2.185615 8.618716 8.431377 1.094215 2.288460 6.085511 3.379367 5.236612 4.599180 3.777882 5.858891 6.080011 6.038902 7.405515 6.551178 8.569195 9.411319 9.121090 8.243479 1.845442 0.000000 7.129918 3.381680 4.829936 6.134375 7.536483 2.188462 8.481628 8.763627 2.287055 1.094627 6.201092 3.390510 5.913922 3.885289 4.640398 5.346270 7.507171 4.275904 8.971307 4.307705 8.283536 9.121050 9.567404 8.758295 3.194019 2.621565 0.000000 6.488701 2.803676 4.469852 5.279201 6.747387 2.204008 7.499436 7.832830 2.277736 1.094814 5.439193 2.902250 5.264968 3.226598 4.124590 4.554392 7.179223 4.103105 8.551847 4.264374 7.114356 8.243483 8.758331 7.690122 2.592418 3.195808 1.848513 0.000000 2.124016 6.540843 2.289450 6.408987 4.758511 4.847926 6.111110 5.086326 5.127112 6.202443 4.091515 4.251672 2.763668 5.224896 2.805384 5.224006 1.103128 7.477443 2.194122 8.793550 6.568843 6.888515 5.285985 4.876357 4.954551 5.240691 6.945388 6.709341 0.000000 2.123876 6.508193 3.453311 5.881242 3.953007 5.406661 5.353951 4.374563 6.100371 6.871929 3.633185 4.572165 2.726792 5.175706 3.340583 4.859585 1.108748 7.125064 2.192237 8.563737 6.060556 5.905824 4.321892 4.544063 6.139156 6.268300 7.508312 7.381082 1.805853 0.000000 6.541106 2.124029 6.409014 2.290397 4.848376 4.758355 5.127628 6.202917 6.110955 5.086074 4.252011 4.091524 5.225119 2.763759 5.224122 2.805688 7.477580 1.103122 8.793792 2.194127 4.955070 5.241220 6.945864 6.709790 6.568786 6.888304 5.285601 4.876173 7.689976 7.184237 0.000000 6.508351 2.123874 5.880879 3.454394 5.407190 3.952560 6.100943 6.872449 5.353428 4.373917 4.572506 3.633038 5.175859 2.726849 4.859596 3.340862 7.125078 1.108749 8.563813 2.192233 6.139641 6.268976 7.508899 7.381493 6.060122 5.905252 4.321096 4.543483 7.184123 6.693314 1.805847 0.000000 3.394377 8.768676 4.820537 8.033066 5.720548 7.353756 6.880900 5.517492 7.670343 8.736399 5.636866 6.633801 4.607577 7.393998 5.179228 7.033879 2.168063 9.540876 1.105567 10.960192 7.557866 7.493690 5.233507 5.350434 7.451133 7.727068 9.462202 9.214282 2.547759 2.543869 9.576615 9.184687 0.000000 2.667839 8.269087 5.063577 6.995021 4.408828 7.405111 5.375506 3.930675 7.947602 8.791979 4.681345 6.409261 3.992666 6.868215 5.013746 6.182787 2.181470 8.954048 1.104251 10.431814 6.109877 5.941331 3.522972 3.830835 7.692455 8.233515 9.586966 9.104559 3.111306 2.539715 8.793988 8.706905 1.793362 0.000000 2.668269 8.292975 4.354993 7.442257 5.141003 7.006387 6.129524 4.710397 7.228725 8.279499 5.043534 6.183517 4.016917 6.903565 4.673849 6.471239 2.172842 9.232893 1.103635 10.617859 6.616237 6.916540 4.653690 4.224501 6.788688 7.480929 9.151599 8.570881 2.530691 3.105769 9.207883 9.083678 1.790940 1.791848 0.000000 8.768826 3.394374 8.032854 4.821365 7.354222 5.720193 7.670876 8.736864 6.880403 5.516894 6.634092 5.636751 7.394127 4.607621 7.033862 5.179483 9.540870 2.168061 10.960276 1.105568 7.451595 7.727721 9.462735 9.214640 7.557418 7.493149 5.232768 5.349841 9.576436 9.184683 2.547762 2.543859 11.644855 11.072516 11.394989 0.000000 8.269067 2.667828 6.994753 5.064091 7.405373 4.408468 7.947852 8.792179 5.374928 3.929994 6.409399 4.681181 6.868211 3.992665 6.182671 5.013894 8.953853 2.181477 10.431672 1.104252 7.692591 8.233892 9.587253 9.104620 6.109265 5.940780 3.522248 3.830048 8.793626 8.706722 3.111311 2.539717 11.072279 10.716598 10.783877 1.793361 0.000000 8.293050 2.668276 7.442324 4.355237 7.006575 5.140902 7.228889 8.279643 6.129328 4.710164 6.183648 5.043504 6.903624 4.016948 6.471224 4.673996 9.232816 2.172843 10.617870 1.103635 6.788787 7.481154 9.151788 8.570952 6.616022 6.916353 4.653449 4.224205 9.207638 9.083602 2.530696 3.105767 11.394918 10.784034 10.886955 1.790940 1.791849 0.000000 C14H18N2O4 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 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:19,20,17,18,7,8,9,10,11,12,15,16,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:38OOO1O1NNCCCCC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5s7;s6;s6s9;s5;s6;s1s11;s2s12;s3s12s13;s4s11s14;s1;s2;s17;s18;s7;s7;s8;s8;s9;s9;s10;s10;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4440259 0.2558283 0.1702915 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= 12246 NPrTT= 62602 LenC2= 10778 LenP2D= 34183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.48D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 227 227 227 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -952.989400649529 -953.066991106686 -0.077590457157 -953.125472450617 -0.058481343931 -952.708980520669 0.416491929949 -953.297143353591 -0.588162832922 -953.324412123703 -0.027268770112 -953.326617685475 -0.002205561772 -953.326675176865 -0.000057491391 -953.326728080501 -0.000052903636 -953.326733754569 -0.000005674068 -953.326736436889 -0.000002682320 -953.326840348834 -0.000103911945 -953.326840656808 -0.000000307973 -953.326840459000 0.000000197807 -953.326840664872 -0.000000205872 -953.326840703690 -0.000000038818 -953.326840707153 -0.000000003462 -953.326840707475 -0.000000000322 -953.326840707693 -0.000000000218 -953.326840707675 0.000000000018 -953.326840708 20 9.489217225190e+02 -5.409587690696e+03 1.916176981994e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729721. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 2.41D+03 4.32D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.93D+03 6.57D+00. 114 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 5.12D+00 2.17D-01. 114 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.73D-03 4.24D-03. 75 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 2.07D-07 3.16D-05. 4 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.20D-11 2.66D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.91D-15 5.38D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 538 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.055 -16.260 268.831 0.001 0.011 108.269 350.263 -34.009 918.379 -0.007 0.034 180.870 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3175.100S Mon Jan 8 09:21:29 2018 -18.77504 -18.77503 -18.74872 -18.74872 -14.03970 -14.03970 -9.98774 -9.98771 -9.96336 -9.96334 -9.95553 -9.95550 -9.94716 -9.94715 -9.94636 -9.94635 -9.93775 -9.93772 -9.88477 -9.88475 -0.96055 -0.95386 -0.93845 -0.93046 -0.91362 -0.91022 -0.77158 -0.73573 -0.68853 -0.68533 -0.66281 -0.63064 -0.58118 -0.57703 -0.57126 -0.56278 -0.54796 -0.52241 -0.51389 -0.48547 -0.47254 -0.46902 -0.45639 -0.45610 -0.45109 -0.42784 -0.41143 -0.40799 -0.38868 -0.36812 -0.36611 -0.36050 -0.34946 -0.34730 -0.34305 -0.33991 -0.33848 -0.33678 -0.32889 -0.32352 -0.32007 -0.31784 -0.31640 -0.30795 -0.30300 -0.28825 -0.27436 -0.27083 -0.24146 -0.23668 -0.20108 -0.20019 -0.19196 -0.16517 -0.12895 -0.02299 -0.01200 0.04277 0.05012 0.05220 0.05497 0.06915 0.08126 0.08528 0.08795 0.09051 0.10588 0.10837 0.11062 0.11668 0.12213 0.12530 0.13574 0.15156 0.16102 0.16865 0.16964 0.17460 0.17731 0.18026 0.18924 0.19078 0.19825 0.20217 0.20711 0.21139 0.21386 0.21476 0.22659 0.23157 0.23974 0.24170 0.24707 0.24980 0.25288 0.25523 0.25903 0.26371 0.26573 0.27510 0.28041 0.28398 0.29294 0.29888 0.31234 0.31490 0.31686 0.32560 0.32964 0.34181 0.34882 0.34892 0.35667 0.36083 0.37539 0.38053 0.38612 0.38954 0.39580 0.41677 0.42234 0.42436 0.43370 0.44456 0.45065 0.45266 0.45500 0.47616 0.47970 0.49128 0.51773 0.52233 0.53242 0.55012 0.55241 0.56750 0.57404 0.57964 0.60067 0.60715 0.64539 0.66795 0.72939 0.74679 0.76921 0.78070 0.78162 0.79313 0.80996 0.81120 0.82821 0.84502 0.85974 0.87123 0.89178 0.89242 0.90980 0.92674 0.92970 0.93486 0.96568 0.98223 0.99463 0.99994 1.01840 1.03934 1.04408 1.05308 1.07965 1.07978 1.07991 1.09032 1.09368 1.09918 1.10597 1.11605 1.12556 1.12796 1.16216 1.16668 1.18732 1.19539 1.20521 1.20581 1.22682 1.23243 1.23983 1.26258 1.29634 1.30216 1.38534 1.50039 1.67538 1.73742 1.76808 1.83031 22.25827 22.45828 22.46126 22.51154 22.51965 22.55188 22.57012 22.57055 22.59895 22.62136 22.63219 22.63382 22.71885 22.76306 31.48917 31.53748 41.54485 41.56537 41.56853 41.60629 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 35 36 37 38 O O O O N N C 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 H H -0.289100 -0.289103 -0.232542 -0.232479 -0.115768 -0.115778 -0.384641 -0.397356 -0.384645 -0.397345 0.173840 0.173817 0.066718 0.066814 -0.022295 -0.022558 -0.230878 -0.230860 -0.678657 -0.678655 0.258051 0.244553 0.239143 0.257042 0.258032 0.244561 0.239136 0.257047 0.256726 0.196074 0.256687 0.196082 0.209215 0.218625 0.231318 0.209218 0.218630 0.231330 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 20 O O O O N N C C C C C C C C C C C C C C -0.289100 -0.289103 -0.232542 -0.232479 -0.115768 -0.115778 0.117963 0.098829 0.117948 0.098838 0.173840 0.173817 0.066718 0.066814 -0.022295 -0.022558 0.221923 0.221909 -0.019499 -0.019477 0.00000 4.16559354e-04 -1.30551586e-05 1.27040244e-01 2.36054792e+02 -1.62595158e+01 2.68831346e+02 1.05195180e-03 1.09643766e-02 1.08269162e+02 -16.3123 -12.6691 -0.0009 -0.0008 -0.0005 6.8622 11.0304 14.2546 36.4474 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 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|A|A|A|A|A|A|A|A|A|A|A|A -8.2272 -6.2564 36.4092 53.6650 67.4972 69.8184 75.3312 102.7759 110.1908 128.0246 134.8457 137.3196 174.9513 197.1212 199.3934 235.7923 239.5731 246.8259 262.4932 296.1343 304.3882 321.2817 337.5233 370.6390 386.8510 390.6128 441.8700 465.2973 496.9493 518.6941 543.7031 629.3601 720.3319 758.3862 768.0014 773.8553 776.2070 791.0564 799.1233 813.4268 813.5215 826.7537 831.7668 895.4156 925.4728 973.9480 976.4615 997.0434 1013.1976 1014.6218 1048.4399 1049.6947 1093.6936 1096.3648 1099.7963 1101.5467 1110.0516 1111.4374 1111.7404 1119.5446 1128.6309 1128.8899 1130.7612 1132.6670 1150.3285 1179.9899 1245.5291 1246.3068 1293.5098 1302.2273 1359.8377 1360.9398 1391.6507 1391.8081 1414.9164 1414.9277 1459.1174 1459.1205 1461.8950 1461.9027 1476.1830 1476.9025 1480.4504 1480.4921 1493.0319 1493.1450 1510.1952 1517.3167 1580.6087 1611.1455 2978.3876 2978.7366 2991.3369 2991.4495 3066.0652 3066.0987 3086.9997 3087.0597 3089.4395 3089.4569 3095.1181 3095.2127 3101.6617 3101.6738 3189.5439 3189.6180 3205.6975 3205.7661 1.8746 1.9467 3.5390 4.5757 4.1491 4.0046 3.7812 2.7366 3.1848 3.8258 3.5191 3.0435 4.1195 3.9437 4.4477 1.1438 1.2200 4.8473 4.6719 4.6428 6.4285 4.6030 5.9281 9.2558 5.9153 6.2740 6.5777 9.3595 8.9878 5.9650 6.1349 9.9029 11.7689 4.6486 4.8977 1.1151 1.0308 4.7265 8.1777 1.0966 1.1165 4.9339 3.8570 7.4526 5.0614 3.9079 1.3308 1.1502 1.9143 2.3477 2.3410 4.0910 1.3733 1.5850 1.3324 1.3875 1.7498 1.9373 2.1608 1.5991 1.4097 1.4299 1.4998 1.5450 3.8551 4.5638 1.1740 1.1656 5.0213 4.6645 1.5130 1.4977 1.2786 1.2754 4.5477 4.4948 1.0428 1.0422 1.0768 1.0752 1.3166 1.2757 1.0649 1.0657 1.0989 1.0976 7.5301 8.1390 11.3593 10.9400 1.0626 1.0626 1.0364 1.0365 1.1005 1.1005 1.0496 1.0495 1.0974 1.0974 1.0600 1.0600 1.1021 1.1021 1.1190 1.1191 1.1174 1.1174 0.0001 0.0000 0.0028 0.0078 0.0111 0.0115 0.0126 0.0170 0.0228 0.0369 0.0377 0.0338 0.0743 0.0903 0.1042 0.0375 0.0413 0.1740 0.1897 0.2399 0.3509 0.2799 0.3979 0.7491 0.5216 0.5640 0.7567 1.1939 1.3078 0.9455 1.0685 2.3111 3.5979 1.5753 1.7020 0.3935 0.3659 1.7426 3.0769 0.4275 0.4353 1.9870 1.5722 3.5205 2.5542 2.1841 0.7476 0.6737 1.1579 1.4239 1.5162 2.6559 0.9679 1.1225 0.9496 0.9919 1.2704 1.4100 1.5735 1.1809 1.0580 1.0736 1.1299 1.1678 3.0056 3.7439 1.0730 1.0667 4.9501 4.6604 1.6485 1.6344 1.4589 1.4557 5.3642 5.3019 1.3080 1.3074 1.3559 1.3538 1.6903 1.6395 1.3752 1.3763 1.4433 1.4417 10.1186 11.0401 16.7206 16.7316 5.5538 5.5548 5.4640 5.4649 6.0954 6.0955 5.8931 5.8928 6.1711 6.1715 5.9830 5.9834 6.2469 6.2470 6.7073 6.7079 6.7653 6.7658 1.1932 0.0916 0.2140 8.0017 6.3961 2.0320 4.6405 0.0384 5.9671 7.1165 0.6633 0.3028 0.3550 3.1802 32.3384 0.5492 0.1104 0.7164 4.0828 6.4908 3.6610 11.9292 3.5152 13.9213 10.6578 0.0005 18.7577 0.3442 9.4744 0.0831 4.2146 4.9443 2.2586 3.3328 10.5823 4.7934 59.3280 17.8228 7.6799 5.8804 4.1251 16.3900 0.1838 5.2879 0.0538 251.1067 0.0760 0.2693 36.4400 16.0534 21.0940 283.6423 8.0870 0.6000 3.0840 0.1587 1.3390 5.0426 5.3093 81.0464 33.3837 2.1772 0.0663 19.4357 21.3588 122.2839 13.8522 1.6804 163.4604 7.3761 40.6352 0.2096 79.1516 0.0189 360.0888 13.2362 10.8616 15.1555 14.8730 0.7827 0.0015 139.4684 4.6198 4.9454 23.0583 3.2872 0.4212 580.6125 401.1173 0.9934 5.6735 90.3900 57.1824 2.4259 4.0820 2.1257 30.3239 0.1539 34.2924 29.9552 6.2513 62.5289 41.3372 36.5482 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