Gaussian 09 GINC-KIMIK2077 CBGUSER 000294504 EM64L-G09RevD.01 17-Apr-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 236.13939999999985 0 1 AuxInfo=1/0/N:17,18,7,8,9,10,13,14,15,16,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:36O1O1O1O1NNCCCCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s5;s2s6;s11;s12;s3s13;s4s14;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32408.inp" -scrdir="/scratch/" chk=000294504.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294504 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 16 16 16 16 14 14 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 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 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 11 12 15 16 7 8 11 9 10 12 9 19 20 10 21 22 23 24 25 26 13 14 15 27 28 16 29 30 17 18 31 32 33 34 35 36 1.2213 1.2213 1.2091 1.2091 1.485 1.4906 1.4025 1.4906 1.485 1.4026 1.543 1.1165 1.1143 1.543 1.1182 1.1117 1.1117 1.1182 1.1143 1.1165 1.514 1.514 1.5223 1.1145 1.1102 1.5223 1.1102 1.1145 1.4926 1.4926 1.1002 1.1012 1.1018 1.1018 1.1012 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 9 9 10 5 5 5 9 9 19 5 5 5 10 10 21 6 6 6 7 7 23 6 6 6 8 8 25 1 1 5 2 2 6 11 11 11 15 15 27 12 12 12 16 16 29 3 3 13 4 4 14 15 15 15 31 31 32 16 16 16 34 34 35 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 11 11 10 12 12 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 5 13 13 6 14 14 15 27 28 27 28 28 16 29 30 29 30 30 13 17 17 14 18 18 31 32 33 32 33 33 34 35 36 35 36 36 113.2151 124.3122 117.9136 113.2034 117.9046 124.3019 111.1592 107.7567 111.5715 110.1511 110.557 105.4508 110.9124 109.542 108.089 110.0157 111.0911 107.0906 110.9149 108.0878 109.5421 111.0895 110.0157 107.0908 111.1609 111.57 107.7535 110.5618 110.1515 105.4481 120.031 121.4108 118.3876 120.0284 121.4147 118.3859 112.1011 107.9515 111.2087 110.0919 110.1993 105.0242 112.1106 111.2056 107.9494 110.194 110.0911 105.0254 120.263 123.8779 115.8586 120.2602 123.8759 115.8633 111.4551 111.5283 112.5009 106.7863 106.5311 107.7182 112.5014 111.5282 111.4565 107.7158 106.5316 106.7864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D78 D79 D80 D81 D82 D83 D84 D85 D86 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 1 5 5 5 2 2 2 6 6 6 11 11 27 27 28 28 12 12 29 29 30 30 3 3 3 13 13 13 4 4 4 14 14 14 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 19 20 9 19 20 10 21 22 10 21 22 1 13 1 13 7 23 24 7 23 24 8 25 26 8 25 26 2 14 2 14 6 23 24 6 23 24 6 23 24 6 25 26 6 25 26 6 25 26 15 27 28 15 27 28 16 29 30 16 29 30 3 17 3 17 3 17 4 18 4 18 4 18 31 32 33 31 32 33 34 35 36 34 35 36 54.3672 -66.4185 178.2782 -101.0583 138.1561 22.8528 -54.2369 -175.8674 67.7733 102.8875 -18.743 -135.1023 167.9026 -16.7766 13.5306 -171.1486 54.2538 -67.7552 175.886 -102.7946 135.1965 18.8376 -54.3874 -178.3049 66.3977 100.9567 -22.9608 -138.2581 -13.5695 171.1163 -167.8561 16.8297 -53.1071 67.1325 -174.4612 66.2585 -173.5019 -55.0956 -177.5931 -57.3535 61.0528 53.1103 177.5991 -66.2527 174.4627 -61.0484 55.0997 -67.1303 57.3585 173.5067 108.8168 -12.6032 -127.3123 -66.4363 172.1437 57.4346 -108.8255 127.3058 12.5981 66.4207 -57.448 -172.1557 106.6178 -73.632 -133.2001 46.5502 -17.8156 161.9347 -106.5922 73.6704 17.8401 -161.8973 133.2226 -46.5148 102.0545 -17.1947 -138.361 -77.6857 163.0651 41.8988 138.3664 17.203 -102.0472 -41.9068 -163.0702 77.6796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9160 LenP2D= 29776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.84D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00437 0.00471 0.00501 0.00581 0.00596 0.00673 0.00682 0.00806 0.00864 0.00895 0.01025 0.01282 0.01585 0.01659 0.02674 0.02864 0.03594 0.04286 0.04354 0.04570 0.05094 0.05299 0.05606 0.05613 0.06022 0.06052 0.06427 0.06562 0.07261 0.07272 0.07553 0.07613 0.08136 0.08435 0.08983 0.08988 0.09060 0.09088 0.09524 0.09525 0.10220 0.12617 0.12692 0.13019 0.15451 0.15978 0.16000 0.16000 0.16000 0.16040 0.16459 0.17351 0.20610 0.22033 0.23005 0.23470 0.24970 0.24990 0.24995 0.24995 0.25000 0.25000 0.25101 0.26054 0.27018 0.27801 0.30005 0.30144 0.30951 0.31048 0.31579 0.31751 0.31856 0.31922 0.31964 0.32117 0.32131 0.32151 0.32153 0.32308 0.32397 0.32422 0.32576 0.32585 0.33149 0.33170 0.33484 0.33484 0.33550 0.33552 0.33624 0.33658 0.33876 0.33924 0.40028 0.45204 0.45223 0.86558 0.94802 0.98448 1.00365 RFO step: Lambda=-2.88656459D-07. 1 2 3 0.00261717 0.00000381 0.00000000 0.00000301 0.00000169 0.00000169 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 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 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.40326 2.40326 2.38187 2.38187 2.79753 2.79966 2.62464 2.79966 2.79752 2.62464 2.91933 2.09490 2.07753 2.91933 2.08233 2.09509 2.09509 2.08233 2.07753 2.09490 2.92040 2.92040 2.91198 2.08232 2.08160 2.91198 2.08160 2.08232 2.86692 2.86692 2.09351 2.08017 2.08885 2.08885 2.08017 2.09351 1.98720 2.21649 2.07930 1.98720 2.07930 2.21649 1.92745 1.89760 1.93631 1.90273 1.93429 1.86375 1.92163 1.88234 1.90637 1.93570 1.91775 1.89942 1.92163 1.90637 1.88234 1.91775 1.93571 1.89942 1.92745 1.93630 1.89760 1.93428 1.90273 1.86376 2.13159 2.09475 2.05665 2.13159 2.09475 2.05665 1.92889 1.83378 1.96427 1.92005 1.90488 1.91091 1.92890 1.96426 1.83378 1.90488 1.92005 1.91091 2.10833 2.14903 2.02569 2.10833 2.14902 2.02569 1.90816 1.93227 1.92964 1.89659 1.86131 1.93408 1.92964 1.93227 1.90816 1.93408 1.86131 1.89659 0.96939 -1.11750 3.12116 -2.19389 2.00242 -0.04211 -0.96627 -3.08050 1.14101 2.19515 0.08092 -1.98076 -3.06674 0.05376 0.05215 -3.11053 0.96626 -1.14102 3.08049 -2.19519 1.98072 -0.08095 -0.96938 -3.12115 1.11750 2.19392 0.04215 -2.00238 -0.05220 3.11058 3.06666 -0.05374 -0.93230 1.16813 -3.01429 1.15148 -3.03128 -0.93051 -3.08525 -0.98482 1.11595 0.93230 3.08525 -1.15148 3.01430 -1.11595 0.93051 -1.16812 0.98482 3.03128 1.70069 -0.36977 -2.44786 -1.42027 2.79245 0.71436 -1.70067 2.44789 0.36979 1.42020 -0.71443 -2.79252 1.78595 -1.33797 -2.48007 0.67919 -0.38312 2.77614 -1.78593 1.33793 0.38314 -2.77619 2.48009 -0.67923 1.84114 -0.24776 -2.39800 -1.31857 2.87571 0.72547 2.39796 0.24773 -1.84118 -0.72544 -2.87568 1.31860 0.00007 0.00007 0.00009 0.00009 0.00002 -0.00007 0.00002 -0.00007 0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00005 -0.00004 0.00003 0.00000 0.00000 0.00004 0.00000 0.00000 0.00005 0.00005 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00006 -0.00001 -0.00004 0.00006 -0.00001 0.00008 0.00000 -0.00002 -0.00005 -0.00003 0.00002 0.00008 -0.00002 0.00000 -0.00003 -0.00005 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00004 0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00004 0.00003 0.00003 0.00005 0.00005 0.00003 -0.00001 0.00004 -0.00001 0.00003 0.00004 -0.00003 0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00006 -0.00006 0.00011 0.00001 -0.00005 0.00011 -0.00005 0.00001 0.00007 0.00007 0.00000 -0.00004 0.00000 0.00000 -0.00004 0.00000 0.00007 -0.00006 0.00000 0.00007 0.00000 -0.00006 -0.00007 0.00006 -0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00006 0.00004 -0.00001 -0.00002 -0.00006 -0.00001 0.00004 0.00006 -0.00002 -0.00001 -0.00006 -0.00008 -0.00001 0.00007 -0.00003 0.00001 0.00004 0.00004 0.00007 -0.00011 0.00004 0.00007 -0.00011 0.00007 0.00006 -0.00009 -0.00014 -0.00004 0.00014 0.00007 -0.00009 0.00006 -0.00004 -0.00014 0.00014 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00009 0.00002 -0.00012 0.00011 0.00000 0.00009 -0.00012 0.00002 -0.00009 0.00009 0.00000 0.00011 0.00002 0.00001 -0.00007 -0.00116 -0.00117 -0.00125 -0.00006 -0.00008 -0.00007 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0.00006 -0.00015 -0.00015 -0.00007 -0.00025 0.00042 -0.00020 0.00024 -0.00026 -0.00007 -0.00015 0.00025 -0.00020 0.00042 -0.00013 -0.00016 -0.00041 -0.00219 -0.00222 -0.00248 -0.00004 -0.00004 -0.00002 0.00185 0.00184 0.00186 0.00132 0.00152 -0.00083 -0.00063 0.00003 0.00001 0.00004 -0.00181 -0.00183 -0.00180 0.00015 0.00043 0.00018 0.00217 0.00245 0.00220 0.00106 0.00046 -0.00105 -0.00165 0.00005 0.00008 0.00020 0.00013 0.00016 0.00028 0.00029 0.00033 0.00044 -0.00007 -0.00030 -0.00014 -0.00022 -0.00045 -0.00029 -0.00010 -0.00033 -0.00017 0.00208 0.00239 0.00213 0.00189 0.00220 0.00194 -0.00219 -0.00225 -0.00251 -0.00161 -0.00168 -0.00193 0.00088 0.00093 0.00103 0.00108 0.00081 0.00086 -0.00100 -0.00081 -0.00093 -0.00074 -0.00115 -0.00096 0.00300 0.00261 0.00252 0.00295 0.00256 0.00247 -0.00240 -0.00249 -0.00287 -0.00260 -0.00269 -0.00307 2.40333 2.40333 2.38199 2.38199 2.79763 2.79940 2.62476 2.79940 2.79763 2.62476 2.91939 2.09487 2.07744 2.91939 2.08227 2.09511 2.09511 2.08227 2.07744 2.09487 2.92019 2.92019 2.91224 2.08232 2.08156 2.91224 2.08156 2.08232 2.86714 2.86714 2.09348 2.08008 2.08888 2.08888 2.08008 2.09348 1.98722 2.21660 2.07913 1.98723 2.07913 2.21660 1.92730 1.89772 1.93626 1.90276 1.93417 1.86393 1.92180 1.88211 1.90634 1.93574 1.91769 1.89953 1.92180 1.90634 1.88211 1.91769 1.93574 1.89952 1.92731 1.93626 1.89771 1.93416 1.90276 1.86393 2.13140 2.09505 2.05655 2.13140 2.09505 2.05655 1.92943 1.83392 1.96413 1.91949 1.90469 1.91111 1.92943 1.96413 1.83392 1.90470 1.91948 1.91111 2.10842 2.14909 2.02554 2.10842 2.14909 2.02554 1.90800 1.93221 1.92939 1.89702 1.86112 1.93432 1.92939 1.93221 1.90801 1.93433 1.86112 1.89702 0.96926 -1.11765 3.12075 -2.19608 2.00020 -0.04459 -0.96630 -3.08054 1.14099 2.19700 0.08276 -1.97890 -3.06542 0.05528 0.05132 -3.11116 0.96629 -1.14101 3.08053 -2.19700 1.97889 -0.08276 -0.96923 -3.12072 1.11768 2.19609 0.04460 -2.00018 -0.05114 3.11104 3.06561 -0.05539 -0.93225 1.16821 -3.01409 1.15161 -3.03112 -0.93024 -3.08495 -0.98449 1.11639 0.93224 3.08495 -1.15162 3.01408 -1.11640 0.93022 -1.16822 0.98449 3.03111 1.70278 -0.36738 -2.44573 -1.41838 2.79465 0.71630 -1.70286 2.44563 0.36729 1.41859 -0.71610 -2.79445 1.78683 -1.33705 -2.47904 0.68027 -0.38230 2.77701 -1.78693 1.33712 0.38221 -2.77692 2.47894 -0.68019 1.84414 -0.24515 -2.39548 -1.31562 2.87827 0.72794 2.39557 0.24524 -1.84405 -0.72804 -2.87836 1.31553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000024 0.009977 0.002618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.963876e-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 R35 R36 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 11 12 15 16 7 8 11 9 10 12 9 19 20 10 21 22 23 24 25 26 13 14 15 27 28 16 29 30 17 18 31 32 33 34 35 36 1.2717 1.2717 1.2604 1.2604 1.4804 1.4815 1.3889 1.4815 1.4804 1.3889 1.5448 1.1086 1.0994 1.5448 1.1019 1.1087 1.1087 1.1019 1.0994 1.1086 1.5454 1.5454 1.541 1.1019 1.1015 1.541 1.1015 1.1019 1.5171 1.5171 1.1078 1.1008 1.1054 1.1054 1.1008 1.1078 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 8 9 9 10 5 5 5 9 9 19 5 5 5 10 10 21 6 6 6 7 7 23 6 6 6 8 8 25 1 1 5 2 2 6 11 11 11 15 15 27 12 12 12 16 16 29 3 3 13 4 4 14 15 15 15 31 31 32 16 16 16 34 34 35 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 11 11 10 12 12 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 5 13 13 6 14 14 15 27 28 27 28 28 16 29 30 29 30 30 13 17 17 14 18 18 31 32 33 32 33 33 34 35 36 35 36 36 113.8579 126.9956 119.1352 113.8581 119.1353 126.9953 110.4347 108.7243 110.9421 109.0184 110.8264 106.7852 110.1012 107.85 109.2268 110.9076 109.8788 108.8288 110.1012 109.2268 107.8499 109.8787 110.9078 108.8287 110.4346 110.942 108.7246 110.8263 109.0183 106.7853 122.1313 120.0202 117.8375 122.1314 120.0202 117.8373 110.5175 105.0677 112.5441 110.0107 109.1417 109.4873 110.5178 112.5441 105.0678 109.1413 110.0107 109.4873 120.7983 123.1302 116.0633 120.7982 123.13 116.0635 109.3293 110.7112 110.5602 108.6667 106.6454 110.8146 110.5604 110.7111 109.3293 110.8146 106.6453 108.6668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 D80 D81 D82 D83 D84 D85 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 1 5 5 5 2 2 2 6 6 6 11 11 27 27 28 28 12 12 29 29 30 30 3 3 3 13 13 13 4 4 4 14 14 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 9 19 20 9 19 20 10 21 22 10 21 22 1 13 1 13 7 23 24 7 23 24 8 25 26 8 25 26 2 14 2 14 6 23 24 6 23 24 6 23 24 6 25 26 6 25 26 6 25 26 15 27 28 15 27 28 16 29 30 16 29 30 3 17 3 17 3 17 4 18 4 18 4 18 31 32 33 31 32 33 34 35 36 34 35 55.5417 -64.0279 178.8293 -125.7005 114.7299 -2.4129 -55.3629 -176.4995 65.3751 125.7729 4.6363 -113.4891 -175.7114 3.0802 2.988 -178.2204 55.3626 -65.3754 176.4993 -125.7749 113.4871 -4.6382 -55.5416 -178.8289 64.028 125.7025 2.4152 -114.7279 -2.9906 178.2233 175.7068 -3.0793 -53.4168 66.9287 -172.7062 65.9749 -173.6795 -53.3145 -176.7716 -56.426 63.939 53.4171 176.7716 -65.9749 172.7065 -63.939 53.3145 -66.9284 56.4261 173.6796 97.4426 -21.186 -140.252 -81.3755 159.9958 40.9299 -97.4412 140.2536 21.1877 81.3715 -40.9337 -159.9996 102.3273 -76.6603 -142.0978 38.9146 -21.9511 159.0613 -102.3262 76.6579 21.9522 -159.0637 142.0987 -38.9172 105.4896 -14.1958 -137.3954 -75.5488 164.7658 41.5662 137.3932 14.1937 -105.4919 -41.5647 -164.7643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.13939999999985 AuxInfo=1/0/N:17,18,7,8,9,10,13,14,15,16,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:36O1O1O1O1NNCCCCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s5;s2s6;s11;s12;s3s13;s4s14;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.740502 0.000000 4.383268 6.655201 0.000000 6.656825 4.383272 9.033092 0.000000 2.274440 4.660290 3.537942 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5.881655 4.626760 1.799287 0.000000 6.429049 3.278874 7.917014 2.579715 4.813221 2.738708 4.808701 3.667193 4.173767 2.778715 6.072286 2.215172 7.312215 1.101534 7.884587 2.168196 8.725583 3.491082 4.626818 5.881699 4.282347 3.383438 4.835492 4.518146 2.071601 3.639458 8.106788 7.291485 0.000000 7.850084 2.500286 8.633767 3.253344 5.933815 3.353966 5.504396 5.074414 4.572809 4.042044 7.285834 2.118464 8.322214 1.101915 8.826603 2.179643 9.833717 2.722806 5.246268 6.462108 5.859654 4.793330 5.257872 4.495355 3.594260 4.787633 9.205917 8.106774 1.799287 0.000000 4.070210 9.495247 3.068388 10.703174 4.995763 7.768644 5.510120 6.148586 6.906910 7.424642 3.897377 9.012891 2.973990 10.023952 2.154421 10.810480 1.107837 11.905239 5.791947 4.961595 6.074705 6.419130 6.947391 7.516119 8.301226 7.466477 2.727690 3.789334 9.666944 10.777783 0.000000 4.410349 8.961817 2.608168 10.498080 4.808843 7.431232 5.142717 5.836694 6.669498 7.216501 4.088810 8.528904 3.521490 9.484849 2.166688 10.481070 1.100778 11.609920 5.073525 4.720981 5.924628 5.796497 6.993624 7.164604 8.017406 7.522830 3.791806 4.319592 9.065803 10.112481 1.794334 0.000000 2.818199 8.640625 3.243952 9.451267 3.932689 6.761639 4.752169 4.806578 6.187378 6.227355 2.901455 7.992475 2.740807 8.814112 2.168258 9.627216 1.105374 10.845143 4.927622 4.552376 4.619589 4.972311 6.373692 6.923136 6.977104 6.394513 2.753612 3.799979 8.321373 9.586178 1.775023 1.816126 0.000000 8.640426 2.818152 9.451300 3.243945 6.761526 3.932601 6.227266 6.187286 4.806463 4.752050 7.992316 2.901427 8.813921 2.740804 9.627158 2.168261 10.845135 1.105374 6.394485 6.977002 6.923023 6.373657 4.972129 4.619510 4.552290 4.927440 9.585913 8.321138 3.799976 2.753632 11.626385 11.316587 10.686464 0.000000 8.961534 4.410309 10.498040 2.608161 7.431071 4.808747 7.216378 6.669364 5.836564 5.142567 8.528680 4.088788 9.484584 3.521487 10.480931 2.166687 11.609814 1.100777 7.522768 8.017266 7.164439 6.993555 5.796298 5.924544 4.720873 5.073296 10.112125 9.065507 4.319589 3.791822 12.339544 12.187049 11.316488 1.816126 0.000000 9.495116 4.070177 10.703279 3.068400 7.768592 4.995714 7.424610 6.906878 6.148515 5.510045 9.012797 3.897368 10.023829 2.974005 10.810499 2.154422 11.905325 1.107836 7.466509 8.301180 7.516065 6.947426 6.418992 6.074659 4.961544 5.791801 10.777585 9.666769 3.789361 2.727718 12.745540 12.339745 11.626481 1.775022 1.794335 0.000000 1.0421331 0.1730809 0.1562068 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= 208 208 208 208 208 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9054 LenP2D= 29234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.93D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 208 208 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -876.922481561471 -876.719043413166 0.203438148305 -877.241163500648 -0.522120087482 -877.290600263884 -0.049436763235 -877.349794657480 -0.059194393596 -877.368198062899 -0.018403405419 -877.369615749100 -0.001417686201 -877.369713812734 -0.000098063634 -877.369717902534 -0.000004089799 -877.369923563838 -0.000205661304 -877.369923906100 -0.000000342262 -877.369923860348 0.000000045752 -877.369923944068 -0.000000083720 -877.369923960185 -0.000000016117 -877.369923960586 -0.000000000400 -877.369923960649 -0.000000000064 -877.369923960668 -0.000000000019 -877.369923961 17 8.740751079698e+02 -4.779326121552e+03 1.663151599515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.35604158e-04 2.98668354e-04 1.98124920e-04 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 8 8 8 8 7 7 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 0.006015343 0.032613016 -0.063822536 -0.005981627 -0.032583605 0.063867400 -0.001978447 -0.027955852 0.074249884 0.001957765 0.027897113 -0.074251112 -0.006044518 -0.009685657 0.000636262 0.006055562 0.009698342 -0.000618198 0.008016753 0.001194132 0.007603676 0.007960017 0.008940256 -0.004042513 -0.007964460 -0.008961189 0.004038604 -0.008038084 -0.001196362 -0.007619652 -0.010045005 -0.012507945 0.047017599 0.010025516 0.012456264 -0.047090495 0.000225709 -0.024139812 -0.011050700 -0.000201501 0.024167410 0.011047456 0.000539996 0.017434782 -0.058281030 -0.000519388 -0.017375421 0.058267552 0.013031730 0.017417576 0.000091230 -0.013055609 -0.017417537 -0.000067009 -0.002576447 -0.003644580 -0.003896248 -0.005774297 0.005543894 -0.003915593 -0.000004346 -0.007565897 0.007708852 -0.002116693 -0.002903392 -0.000309240 0.002112001 0.002910132 0.000312462 0.000010957 0.007566138 -0.007701084 0.005777098 -0.005535919 0.003919773 0.002577578 0.003646167 0.003900646 -0.003629122 0.007646930 0.003980597 0.002062780 0.004002767 0.004099585 -0.002077816 -0.004018826 -0.004086283 0.003620645 -0.007647305 -0.003985814 0.001094543 -0.004186029 -0.003456525 -0.000573685 -0.001793404 0.002716752 -0.002776443 -0.000705375 -0.003071333 0.002780988 0.000704781 0.003070060 0.000574884 0.001794450 -0.002715547 -0.001082374 0.004189959 0.003452522 0.074251112 0.019082194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -877.392919313150 -877.392980967901 -0.000061654752 -877.392979071122 0.000001896779 -877.393157005331 -0.000177934209 -877.393157432027 -0.000000426696 -877.393157396696 0.000000035331 -877.393157538559 -0.000000141863 -877.393157578599 -0.000000040041 -877.393157578743 -0.000000000144 -877.393157579187 -0.000000000444 -877.393157579208 -0.000000000021 -877.393157579 11 8.733099280723e+02 -4.727625341197e+03 1.637719504490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 -18.772719 -18.772718 -18.745115 -18.745114 -14.051002 -14.050998 -10.017960 -10.017959 -10.010487 -10.010486 -9.953555 -9.953550 -9.948887 -9.948885 -9.927732 -9.927730 -9.907722 -9.907722 -0.969242 -0.968890 -0.960944 -0.958191 -0.890625 -0.855176 -0.733768 -0.731006 -0.717909 -0.689808 -0.668269 -0.660179 -0.614499 -0.600256 -0.543615 -0.505779 -0.501482 -0.487184 -0.464211 -0.463728 -0.447077 -0.446448 -0.435386 -0.429086 -0.422964 -0.417598 -0.409549 -0.408834 -0.391623 -0.387510 -0.377412 -0.370735 -0.358874 -0.357160 -0.355727 -0.351071 -0.349392 -0.344043 -0.341423 -0.333565 -0.330150 -0.328174 -0.321322 -0.318167 -0.235400 -0.224454 -0.223149 -0.213743 -0.210239 -0.210237 -0.084808 -0.084209 -0.035882 -0.031632 0.056535 0.065514 0.070896 0.075568 0.086747 0.088505 0.098867 0.101617 0.111084 0.113154 0.117246 0.117893 0.123466 0.126364 0.133137 0.140182 0.142306 0.148833 0.149465 0.150180 0.150810 0.160401 0.169987 0.174622 0.177557 0.187269 0.190425 0.198636 0.201644 0.207503 0.220883 0.221517 0.232454 0.245433 0.245622 0.249918 0.266672 0.270271 0.286927 0.287281 0.293779 0.299485 0.306399 0.311446 0.316848 0.328200 0.332648 0.338210 0.351745 0.361560 0.376314 0.393149 0.397897 0.399495 0.402662 0.415298 0.423053 0.439686 0.443375 0.457120 0.460776 0.477078 0.486983 0.496473 0.498938 0.502581 0.503587 0.513487 0.533325 0.547440 0.562532 0.594059 0.611288 0.627817 0.629702 0.669267 0.693821 0.732640 0.734071 0.735212 0.761667 0.775898 0.788209 0.796287 0.801248 0.818512 0.834099 0.851653 0.855686 0.864190 0.878970 0.914344 0.915747 0.934566 0.942721 0.959150 0.974038 0.991826 1.003574 1.011713 1.032738 1.047363 1.070081 1.072474 1.074284 1.107794 1.116113 1.121290 1.130047 1.145013 1.155368 1.164885 1.177687 1.181871 1.207910 1.213613 1.304917 1.320631 1.330145 1.398211 1.467247 1.505559 1.623669 1.642585 1.673352 1.687157 22.346893 22.349835 22.474528 22.491262 22.496217 22.545789 22.593944 22.601202 22.602649 22.615978 22.618568 22.655713 31.465033 31.490269 41.510928 41.516777 41.544922 41.550108 29.117099 29.117117 29.117653 29.117687 22.046227 22.046662 15.958224 15.958351 15.957772 15.957783 15.957163 15.957594 15.956994 15.957141 15.953939 15.954134 15.954607 15.954616 2.572548 2.604932 2.424412 2.482028 2.014404 2.183024 1.476091 1.600839 1.584514 1.633008 1.477437 1.483218 1.550326 1.668749 1.452347 1.640020 1.602838 1.359261 1.335686 1.282934 1.222932 1.365062 1.324549 1.349417 1.312245 1.211652 1.357593 1.376628 1.507942 1.463587 1.440320 1.734436 1.569524 1.726364 1.496589 1.200469 1.860515 1.444048 1.360265 1.435532 1.749815 1.617100 1.809275 1.820510 2.021686 2.335633 2.342835 2.249034 2.360543 2.119484 2.058413 2.060091 2.213436 2.188476 1.719279 1.089351 1.438472 1.164638 1.280992 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33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13252 0.85920 0.97143 0.86289 1.20940 1.11891 1.04820 0.43857 0.34728 0.29093 1.13252 0.85920 0.97143 0.86289 1.20940 1.11890 1.04821 0.43857 0.34727 0.29094 1.13255 0.85914 0.97785 0.86454 1.21825 1.06810 1.07707 0.42125 0.36550 0.23052 1.13255 0.85914 0.97785 0.86454 1.21822 1.06812 1.07708 0.42124 0.36551 0.23053 1.15921 0.83110 0.82285 0.68249 1.02139 1.04237 1.01093 0.19525 0.21357 0.13253 1.15921 0.83110 0.82285 0.68249 1.02139 1.04237 1.01092 0.19524 0.21357 0.13253 1.17428 0.81421 0.73216 0.65047 0.91417 0.91607 0.81750 0.08400 0.18531 0.09733 1.17428 0.81419 0.73084 0.64040 0.82508 0.84150 0.98153 0.03681 0.10789 0.23264 1.17428 0.81419 0.73084 0.64040 0.82508 0.84150 0.98153 0.03681 0.10789 0.23264 1.17428 0.81421 0.73216 0.65047 0.91417 0.91607 0.81750 0.08400 0.18530 0.09732 1.17456 0.81415 0.78864 0.26119 0.82428 0.83795 0.81371 0.10652 0.08639 0.07279 1.17456 0.81415 0.78864 0.26119 0.82428 0.83795 0.81371 0.10652 0.08639 0.07280 1.17423 0.81411 0.72665 0.70380 0.88251 0.89033 0.92930 0.15441 0.14491 0.19177 1.17423 0.81411 0.72665 0.70380 0.88251 0.89034 0.92929 0.15442 0.14491 0.19175 1.17473 0.81391 0.79998 0.33936 0.83240 0.73990 0.84809 0.05156 0.11992 0.02565 1.17473 0.81391 0.79998 0.33936 0.83238 0.73992 0.84809 0.05157 0.11991 0.02565 1.17419 0.81430 0.72724 0.70956 0.89234 0.90494 0.94544 0.16609 0.18635 0.24046 1.17419 0.81430 0.72724 0.70957 0.89235 0.90493 0.94545 0.16610 0.18634 0.24046 0.51036 0.25284 0.51096 0.22077 0.50397 0.22331 0.51185 0.26148 0.51185 0.26148 0.50397 0.22331 0.51096 0.22077 0.51036 0.25284 0.50489 0.24136 0.50885 0.23920 0.50885 0.23920 0.50489 0.24136 0.50118 0.25454 0.50548 0.24273 0.50162 0.22956 0.50162 0.22956 0.50548 0.24273 0.50118 0.25454 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 O O O O N N 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 -0.279337 -0.279337 -0.214783 -0.214784 -0.111673 -0.111673 -0.385500 -0.385155 -0.385149 -0.385496 0.219820 0.219820 -0.612009 -0.612012 0.254507 0.254511 -0.760918 -0.760918 0.236805 0.268269 0.272713 0.226669 0.226669 0.272713 0.268271 0.236805 0.253751 0.251954 0.251954 0.253750 0.244281 0.251788 0.268812 0.268813 0.251788 0.244281 0.00000 -4.35079440e-05 -1.56286834e-05 -1.19452023e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 0.0000 0.0000 0.0001 -101.3484 -104.4092 -127.7282 -2.4631 -7.5953 13.3443 9.8135 6.7527 -16.5663 -2.4631 -7.5953 13.3443 -1.2215 0.6472 -2.1946 -0.4068 0.1901 -0.6481 -0.5950 0.4163 -0.6534 0.0547 -6386.0787 -589.6044 -1087.0181 410.1215 -49.9393 345.5802 120.0441 463.2824 167.1984 -1334.1517 -1574.0616 -269.2548 252.3298 95.7879 90.4966 0 -877.3931576 7.957E-9 3.997E-5 7.296127,5.0204814,-12.3166085,-1.83129,-5.6469089,9.9211433 C01 [X(C12H18N2O4)] -0.0000435 -0.0000156 -0.0000012 @ -0.000039175 0.000049439 -0.000059562 0.000042052 -0.000046549 0.000062139 -0.000008298 -0.000032244 0.000084639 0.000006504 0.000034435 -0.000083966 -0.000058876 0.000034278 -0.000040836 0.000059429 -0.000033956 0.000042592 0.000066267 -0.000004629 0.000066994 0.000064387 -0.000004253 0.000008802 -0.000064769 0.000004808 -0.000009070 -0.000064464 0.000006703 -0.000066352 0.000084412 -0.000072881 0.000028648 -0.000090566 0.000065149 -0.000035860 -0.000086288 0.000032242 -0.000047330 0.000086534 -0.000027925 0.000049806 -0.000016232 -0.000016149 -0.000040129 0.000020049 0.000008813 0.000038334 0.000108140 0.000047782 0.000016501 -0.000109342 -0.000045518 -0.000015798 -0.000008052 -0.000011237 -0.000014189 -0.000024145 0.000002411 -0.000027218 0.000010803 -0.000029318 0.000010059 -0.000000355 -0.000014979 0.000020208 0.000000054 0.000015075 -0.000020120 -0.000010601 0.000029121 -0.000010089 0.000024512 -0.000002782 0.000026915 0.000007679 0.000011118 0.000014653 0.000034002 0.000017025 0.000010948 -0.000005932 0.000002151 0.000000157 0.000006166 -0.000001575 0.000000167 -0.000033804 -0.000016766 -0.000010958 -0.000034589 -0.000001813 -0.000045534 -0.000019023 -0.000037700 0.000001849 -0.000011206 -0.000009884 -0.000008685 0.000011666 0.000010188 0.000008567 0.000018920 0.000037849 -0.000001872 0.000034139 0.000001570 0.000045588 236.13939999999985 AuxInfo=1/0/N:17,18,7,8,9,10,13,14,15,16,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:36O1O1O1O1NNCCCCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s5;s2s6;s11;s12;s3s13;s4s14;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000294504 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:17,18,7,8,9,10,13,14,15,16,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:36O1O1O1O1NNCCCCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s5;s2s6;s11;s12;s3s13;s4s14;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7817.inp" -scrdir="/scratch/" chk=000294504-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294504 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 16 16 16 16 14 14 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 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 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 (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| 0.000197 0.000069 0.021586 0.005521 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.261908e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1339.2027301879 216 504 216 68 68 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 36 36 36 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 0 236.13939999999985 AuxInfo=1/0/N:17,18,7,8,9,10,13,14,15,16,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:36O1O1O1O1NNCCCCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s5;s2s6;s11;s12;s3s13;s4s14;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.141505 0.000000 4.368448 7.012017 0.000000 7.011818 4.368432 9.246590 0.000000 2.329221 4.915269 3.646003 5.791406 0.000000 4.915238 2.329221 5.791513 3.645950 2.858125 0.000000 3.719680 3.990789 3.311567 6.003733 1.480386 2.480844 0.000000 2.795724 4.687222 5.003101 4.690844 1.481515 2.484959 2.482058 0.000000 4.687196 2.795728 4.690944 5.003036 2.484960 1.481516 1.544843 2.927617 0.000000 3.990747 3.719675 6.003809 3.311462 2.480843 1.480386 2.919482 1.544843 2.482060 0.000000 1.271749 6.251384 3.373134 6.824015 1.388899 4.165554 2.568096 2.475394 3.654360 3.586503 0.000000 6.251366 1.271747 6.824163 3.373129 4.165566 1.388899 3.586520 3.654369 2.475396 2.568094 5.512983 0.000000 2.443811 6.901237 2.439706 8.055735 2.514346 5.085377 3.007802 3.885446 4.157805 4.828392 1.545410 6.395843 0.000000 6.901225 2.443809 8.055901 2.439705 5.085397 2.514344 4.828419 4.157827 3.885446 3.007792 6.395849 1.545409 7.496486 0.000000 3.333926 7.393937 1.260430 9.024642 3.245732 5.816694 3.438082 4.583543 4.853953 5.720624 2.536170 7.003483 1.540953 8.124580 0.000000 7.393806 3.333918 9.024718 1.260430 5.816638 3.245697 5.720591 4.853903 4.583502 3.438010 7.003393 2.536175 8.124474 1.540953 8.975948 0.000000 3.538241 8.644179 2.445507 9.925093 4.192073 6.946267 4.694064 5.293673 6.164589 6.630770 3.255753 8.144721 2.594308 9.116386 1.517108 9.986058 0.000000 8.643986 3.538205 9.925132 2.445506 6.946165 4.192000 6.630696 6.164507 5.293577 4.693954 8.144572 3.255737 9.116207 2.594310 9.986008 1.517107 11.112034 0.000000 4.282678 3.902506 3.404027 6.263580 2.115213 2.771324 1.108574 2.761112 2.175233 3.332067 3.232180 3.580441 3.714807 4.729605 3.736016 5.864842 4.851514 6.802362 0.000000 3.975858 4.689996 2.523062 6.977556 2.136260 3.438546 1.099381 3.432984 2.191540 3.918649 2.710736 4.489012 2.531988 5.830147 2.831119 6.676172 4.261141 7.475545 1.772423 0.000000 2.284413 5.696585 5.490894 4.976785 2.099982 3.441441 3.408073 1.101918 3.903878 2.194477 2.502565 4.593766 4.042348 4.891536 4.837537 5.389877 5.299678 6.769097 3.752733 4.226310 0.000000 3.465522 4.662347 5.124557 4.973453 2.122693 2.797329 2.779867 1.108672 3.361955 2.186426 3.153513 3.674015 4.482637 4.031298 4.848948 5.001828 5.449731 6.347144 2.597355 3.773941 1.797761 0.000000 4.662299 3.465490 4.973514 5.124467 2.797332 2.122695 2.186424 3.361961 1.108672 2.779873 3.673997 3.153503 4.031248 4.482615 5.001839 4.848873 6.347167 5.449573 3.093554 2.511282 4.145304 4.061144 0.000000 5.696569 2.284423 4.976910 5.490857 3.441444 2.099982 2.194480 3.903877 1.101919 3.408074 4.593762 2.502567 4.891526 4.042351 5.389948 4.837520 6.769204 5.299616 2.481111 2.571008 4.933358 4.145296 1.797760 0.000000 4.689959 3.975848 6.977636 2.522973 3.438544 2.136257 3.918647 2.191539 3.432983 1.099381 4.488999 2.710729 5.830124 2.531972 6.676209 2.831057 7.475632 4.261059 4.151044 4.960393 2.571005 2.511282 3.773948 4.226308 0.000000 3.902428 4.282652 6.263628 3.403880 2.771322 2.115217 3.332068 2.175231 2.761119 1.108574 3.580412 3.232171 4.729552 3.714772 5.864840 3.735903 6.802378 4.851337 4.017443 4.151049 2.481106 3.093554 2.597369 3.752741 1.772425 0.000000 2.500282 7.850053 3.253341 8.633534 3.353958 5.933759 4.042039 4.572794 5.074360 5.504334 2.118463 7.285789 1.101914 8.322171 2.179643 8.826434 2.722788 9.833461 4.787662 3.594266 4.495340 5.257891 4.793238 5.859614 6.462051 5.246168 0.000000 3.278870 6.429011 2.579719 7.916831 2.738693 4.813169 2.778690 4.173747 3.667138 4.808654 2.215174 6.072240 1.101535 7.312170 2.168200 7.884449 3.491077 8.725364 3.639450 2.071588 4.518135 4.835480 3.383364 4.282301 5.881655 4.626760 1.799287 0.000000 6.429049 3.278874 7.917014 2.579714 4.813221 2.738708 4.808701 3.667193 4.173768 2.778715 6.072287 2.215173 7.312215 1.101534 7.884587 2.168196 8.725584 3.491081 4.626819 5.881700 4.282347 3.383438 4.835492 4.518147 2.071600 3.639457 8.106787 7.291486 0.000000 7.850084 2.500286 8.633767 3.253344 5.933815 3.353966 5.504396 5.074414 4.572809 4.042044 7.285834 2.118463 8.322214 1.101915 8.826603 2.179643 9.833717 2.722806 5.246268 6.462108 5.859654 4.793330 5.257872 4.495354 3.594259 4.787633 9.205916 8.106774 1.799288 0.000000 4.070210 9.495246 3.068388 10.703174 4.995763 7.768645 5.510120 6.148586 6.906910 7.424642 3.897377 9.012892 2.973991 10.023952 2.154422 10.810481 1.107837 11.905239 5.791947 4.961595 6.074705 6.419130 6.947392 7.516120 8.301227 7.466477 2.727690 3.789335 9.666944 10.777783 0.000000 4.410349 8.961817 2.608169 10.498081 4.808843 7.431233 5.142717 5.836695 6.669498 7.216502 4.088810 8.528905 3.521490 9.484850 2.166689 10.481070 1.100777 11.609920 5.073525 4.720982 5.924628 5.796498 6.993625 7.164605 8.017407 7.522830 3.791806 4.319592 9.065803 10.112482 1.794333 0.000000 2.818199 8.640625 3.243952 9.451267 3.932689 6.761640 4.752168 4.806578 6.187378 6.227354 2.901455 7.992475 2.740807 8.814112 2.168258 9.627216 1.105374 10.845143 4.927621 4.552376 4.619589 4.972311 6.373692 6.923136 6.977104 6.394512 2.753612 3.799979 8.321374 9.586178 1.775023 1.816126 0.000000 8.640426 2.818152 9.451299 3.243945 6.761525 3.932600 6.227266 6.187286 4.806463 4.752050 7.992316 2.901426 8.813921 2.740804 9.627157 2.168260 10.845135 1.105374 6.394485 6.977002 6.923023 6.373657 4.972129 4.619509 4.552289 4.927440 9.585912 8.321138 3.799976 2.753632 11.626385 11.316587 10.686463 0.000000 8.961535 4.410309 10.498040 2.608161 7.431071 4.808747 7.216379 6.669365 5.836565 5.142568 8.528680 4.088788 9.484585 3.521488 10.480931 2.166688 11.609815 1.100778 7.522769 8.017267 7.164440 6.993556 5.796298 5.924544 4.720873 5.073297 10.112125 9.065508 4.319590 3.791823 12.339545 12.187050 11.316489 1.816126 0.000000 9.495116 4.070177 10.703279 3.068400 7.768592 4.995714 7.424610 6.906879 6.148515 5.510045 9.012798 3.897368 10.023829 2.974005 10.810498 2.154421 11.905325 1.107836 7.466509 8.301180 7.516065 6.947426 6.418992 6.074658 4.961544 5.791801 10.777585 9.666769 3.789361 2.727718 12.745540 12.339746 11.626480 1.775022 1.794336 0.000000 C12H18N2O4 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 0 236.13939999999985 AuxInfo=1/0/N:17,18,7,8,9,10,13,14,15,16,11,12,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,11.3,12.3,15.1,16.1,17.1,18.1/rA:36O1O1O1O1NNCCCCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s1s5;s2s6;s11;s12;s3s13;s4s14;s15;s16;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0421330 0.1730809 0.1562068 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 9054 LenP2D= 29234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.93D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 205 206 206 207 207 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -876.926837655232 -876.572086600300 0.354751054932 -877.256019593131 -0.683932992831 -877.334540726218 -0.078521133086 -877.359967976125 -0.025427249907 -877.391537316856 -0.031569340731 -877.392821724878 -0.001284408022 -877.392901243686 -0.000079518808 -877.392908588015 -0.000007344330 -877.393157994530 -0.000249406515 -877.393158018649 -0.000000024119 -877.393158136253 -0.000000117604 -877.393158304406 -0.000000168152 -877.393158321270 -0.000000016865 -877.393158322219 -0.000000000949 -877.393158322289 -0.000000000070 -877.393158322357 -0.000000000067 -877.393158322 17 8.733097680769e+02 -4.727624836290e+03 1.637719179703e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754472. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 2.99D+02 5.50D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 7.99D+01 1.41D+00. 108 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 9.54D-02 2.46D-02. 108 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 4.52D-05 5.36D-04. 66 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 3.43D-09 5.43D-06. 5 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.13D-13 2.50D-08. 1 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.20D-16 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 504 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.693 -10.478 156.041 3.883 -2.228 110.542 274.273 -41.724 358.340 15.514 -16.469 184.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2303.100S 2018-04-17T13:34:47.000+02:00 -18.77272 -18.77271 -18.74512 -18.74512 -14.05102 -14.05102 -10.01797 -10.01797 -10.01049 -10.01049 -9.95356 -9.95355 -9.94890 -9.94889 -9.92773 -9.92773 -9.90773 -9.90773 -0.96924 -0.96889 -0.96095 -0.95819 -0.89064 -0.85518 -0.73377 -0.73100 -0.71791 -0.68981 -0.66827 -0.66018 -0.61450 -0.60026 -0.54363 -0.50578 -0.50148 -0.48719 -0.46422 -0.46373 -0.44708 -0.44645 -0.43539 -0.42909 -0.42296 -0.41760 -0.40955 -0.40883 -0.39163 -0.38751 -0.37741 -0.37074 -0.35888 -0.35716 -0.35573 -0.35107 -0.34939 -0.34405 -0.34143 -0.33357 -0.33015 -0.32817 -0.32132 -0.31817 -0.23541 -0.22446 -0.22315 -0.21374 -0.21024 -0.21024 -0.08481 -0.08421 -0.03589 -0.03164 0.05652 0.06547 0.07089 0.07556 0.08674 0.08850 0.09886 0.10161 0.11110 0.11315 0.11721 0.11790 0.12346 0.12636 0.13316 0.14018 0.14230 0.14884 0.14946 0.15017 0.15080 0.16038 0.16999 0.17462 0.17757 0.18724 0.19042 0.19854 0.20161 0.20750 0.22088 0.22150 0.23246 0.24545 0.24561 0.24988 0.26669 0.27026 0.28693 0.28730 0.29375 0.29949 0.30640 0.31145 0.31683 0.32817 0.33258 0.33819 0.35169 0.36153 0.37628 0.39314 0.39790 0.39944 0.40263 0.41530 0.42305 0.43969 0.44329 0.45710 0.46078 0.47707 0.48700 0.49642 0.49892 0.50254 0.50359 0.51347 0.53332 0.54741 0.56258 0.59408 0.61129 0.62778 0.62969 0.66925 0.69381 0.73262 0.73402 0.73518 0.76167 0.77582 0.78820 0.79629 0.80126 0.81847 0.83406 0.85166 0.85569 0.86417 0.87886 0.91434 0.91574 0.93459 0.94272 0.95915 0.97401 0.99182 1.00357 1.01173 1.03273 1.04736 1.07008 1.07247 1.07429 1.10779 1.11610 1.12129 1.13004 1.14502 1.15535 1.16489 1.17765 1.18187 1.20787 1.21362 1.30492 1.32064 1.33015 1.39821 1.46722 1.50554 1.62367 1.64258 1.67334 1.68715 22.34689 22.34983 22.47452 22.49126 22.49621 22.54578 22.59394 22.60120 22.60265 22.61598 22.61857 22.65571 31.46501 31.49025 41.51093 41.51678 41.54492 41.55011 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 O O O O N N 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 -0.279237 -0.279236 -0.214779 -0.214780 -0.111736 -0.111737 -0.385359 -0.385096 -0.385090 -0.385355 0.219555 0.219554 -0.611801 -0.611804 0.254477 0.254479 -0.760990 -0.760989 0.236808 0.268243 0.272690 0.226704 0.226705 0.272689 0.268244 0.236808 0.253706 0.251886 0.251886 0.253705 0.244294 0.251800 0.268832 0.268833 0.251799 0.244294 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 O O O O N N C C C C C C C C C C C C -0.279237 -0.279236 -0.214779 -0.214780 -0.111736 -0.111737 0.119691 0.114298 0.114304 0.119697 0.219555 0.219554 -0.106209 -0.106212 0.254477 0.254479 0.003935 0.003936 0.00000 -4.22053192e-05 6.40750722e-06 2.07611749e-05 2.05692856e+02 -1.04777453e+01 1.56041059e+02 3.88288703e+00 -2.22767801e+00 1.10542339e+02 -8.9795 0.0003 0.0006 0.0009 5.5633 10.7438 23.5906 34.2093 43.6621 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5906 34.2093 43.6554 53.0338 60.5926 66.8912 82.0717 83.7443 121.8065 137.4253 145.9917 150.5240 154.8184 269.9217 301.7125 304.0285 307.6596 367.9363 384.4787 422.0469 437.0735 446.4554 465.7788 468.5849 486.5692 522.2599 526.0170 529.6975 587.1514 609.3034 655.5819 659.7161 723.1871 726.3631 807.1517 807.6040 830.9877 900.2831 901.4235 911.2647 917.6386 973.4612 996.6489 997.6075 1021.1604 1023.1908 1036.9896 1047.7217 1048.1579 1091.9953 1125.0427 1140.7847 1154.3596 1196.3333 1199.5577 1207.7885 1219.0163 1242.6931 1246.4422 1262.9772 1270.4974 1278.3554 1336.8794 1348.3481 1358.8323 1363.0702 1375.2914 1375.6370 1411.2603 1414.8006 1443.8923 1443.9680 1451.3539 1451.4172 1452.1418 1453.0070 1463.3526 1466.9322 1486.4601 1487.6656 1583.1341 1584.0972 1630.3356 1630.7534 2977.1500 2979.0570 2980.4321 2980.4403 2990.8696 2994.0167 3042.8766 3042.8883 3063.7228 3063.7283 3092.8390 3092.9716 3109.2248 3109.4036 3116.0015 3116.0259 3124.8059 3124.8120 4.2368 6.7156 4.3355 4.6542 8.0400 7.1031 3.6074 4.5619 4.1044 4.3532 1.6360 1.0540 1.8552 4.7104 2.5209 6.6239 2.6429 2.8817 2.7419 2.0654 2.4676 2.7624 4.3604 4.3231 2.7239 2.7667 3.0040 3.7446 4.3759 3.1256 2.7313 5.2126 3.0001 3.8579 3.6258 3.6158 1.5979 2.0721 1.9980 2.6412 2.2471 2.5431 1.8852 2.2603 1.8444 1.8344 1.9427 1.9351 2.3177 1.9011 1.3103 1.5527 3.9468 2.5948 1.5748 2.3217 2.4193 1.4683 1.4553 1.5175 1.6175 1.4608 1.2570 1.2778 1.3966 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