Gaussian 09 GINC-KIMIK2080 CBGUSER 000271760 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.15809999999988 0 1 AuxInfo=1/0/N:9,10,19,17,14,15,12,13,5,6,18,16,8,11,7,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:39OOO1O1CCCC3CCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s7;s6;s6;s2s8;s8;s11;s12;s13s14;s1s3;s16;s2s4;s18;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27933.inp" -scrdir="/scratch/" chk=000271760.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 000271760 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 16 16 16 16 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 0 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 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 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 17 17 18 19 19 19 7 16 11 18 16 18 6 7 20 21 9 10 22 8 23 11 12 24 25 26 27 28 29 13 14 30 15 31 15 32 33 17 34 35 36 19 37 38 39 1.4763 1.3751 1.4066 1.3949 1.2096 1.2024 1.5429 1.5272 1.1078 1.1142 1.5331 1.5342 1.1193 1.5067 1.1189 1.4039 1.4019 1.0952 1.1002 1.0941 1.0961 1.0947 1.0951 1.3979 1.398 1.0924 1.3971 1.0876 1.3997 1.0888 1.0897 1.4892 1.1014 1.1012 1.1017 1.4859 1.1032 1.1016 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 6 6 6 7 7 20 5 5 5 9 9 10 1 1 1 5 5 8 7 7 11 6 6 6 24 24 25 6 6 6 27 27 28 2 2 8 8 8 14 11 11 15 12 12 15 13 13 14 1 1 3 16 16 16 34 34 35 2 2 4 18 18 18 37 37 38 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 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 19 19 19 19 19 19 16 18 7 20 21 20 21 21 9 10 22 10 22 22 5 8 23 8 23 23 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 8 13 13 14 30 30 15 31 31 15 32 32 14 33 33 3 17 17 34 35 36 35 36 36 4 19 19 37 38 39 38 39 39 118.0281 120.5873 113.1632 109.482 110.0483 109.5517 108.796 105.5142 111.6458 109.559 108.0901 110.6779 108.2875 108.4839 106.9432 105.3151 108.1064 112.2443 112.4453 111.3419 121.0587 121.4493 117.4915 111.2183 110.9734 111.7421 106.8002 107.4407 108.4583 111.5714 111.6554 111.1947 107.4734 107.2598 107.4551 120.2393 116.6026 122.9335 120.6502 118.8408 120.5065 118.2239 120.158 121.6161 120.4639 119.7207 119.8153 120.2326 119.7262 120.0411 122.188 108.9727 128.8392 112.4726 110.7237 110.5801 107.9827 107.7267 107.1477 122.1201 107.3865 130.493 110.6442 110.9563 112.5619 107.3518 107.1521 107.9487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 16 16 16 7 7 18 18 11 11 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 10 10 10 22 22 22 5 5 5 9 9 9 22 22 22 1 1 5 5 23 23 7 7 12 12 7 7 11 11 2 2 8 8 8 8 30 30 11 11 31 31 12 12 32 32 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 5 5 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 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 18 7 7 7 16 16 11 11 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 5 8 23 3 17 8 13 4 19 9 10 22 9 10 22 9 10 22 1 8 23 1 8 23 1 8 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 12 11 12 11 12 2 13 2 13 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 33 34 35 36 34 35 36 37 38 39 37 38 39 -110.838 129.5757 10.4627 0.4468 -179.6546 -79.6057 105.6806 -1.0081 178.7855 59.9164 -177.1163 -59.0818 -177.5726 -54.6053 63.4292 -62.034 60.9333 178.9678 70.1059 -174.8755 -48.4073 -52.3662 62.6524 -170.8794 -167.2452 -52.2266 74.2416 174.6331 -66.6241 54.5689 52.3055 171.0483 -67.7587 -66.486 52.2568 173.4498 -62.217 58.0725 178.08 61.3217 -178.3888 -58.3812 179.9941 -59.7164 60.2912 -144.696 35.5838 99.2988 -80.4214 -27.7629 152.5169 6.6026 -179.0302 -173.6665 0.7007 179.5533 -1.0268 -0.1765 179.2434 173.7599 -5.7301 -0.7982 179.7118 -0.2226 179.9117 -179.6328 0.5015 0.3667 -179.7556 179.8489 -0.2735 0.1259 -179.7514 179.9915 0.1142 -3.5337 -124.4454 116.9489 176.3561 55.4445 -63.1613 -112.9612 127.9889 6.8933 66.8089 -52.241 -173.3366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10918 LenP2D= 35084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.77D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00039 0.00125 0.00265 0.00297 0.00331 0.00425 0.00531 0.00996 0.01376 0.01772 0.01926 0.02063 0.02092 0.02108 0.02112 0.02116 0.02121 0.02365 0.03180 0.03433 0.03566 0.04043 0.04570 0.04645 0.04967 0.04992 0.05308 0.05379 0.05440 0.05532 0.05572 0.06065 0.06355 0.06537 0.07112 0.07374 0.08666 0.08719 0.12407 0.14260 0.15276 0.15502 0.15713 0.15955 0.15964 0.15990 0.16000 0.16006 0.16013 0.16021 0.16050 0.16159 0.16196 0.16370 0.16871 0.16977 0.17237 0.17537 0.19368 0.20804 0.22000 0.22487 0.23178 0.23890 0.24590 0.24944 0.25224 0.25563 0.25741 0.28025 0.28936 0.29164 0.29337 0.30877 0.31137 0.31701 0.31923 0.32173 0.32436 0.32847 0.32853 0.33260 0.33298 0.33537 0.33612 0.33642 0.33752 0.33789 0.34148 0.34222 0.34268 0.34306 0.34518 0.34579 0.34748 0.34888 0.35012 0.35118 0.37657 0.41196 0.42095 0.43433 0.44215 0.45830 0.45879 0.47534 0.49920 0.51245 0.87586 1.00150 RFO step: Lambda=-1.11313607D-06. 1 2 3 0.00088637 0.00000102 0.00000000 0.00000360 0.00000346 0.00000346 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 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.85789 2.64707 2.71489 2.68182 2.36719 2.35429 2.93142 2.90847 2.09434 2.09310 2.92659 2.92435 2.09717 2.87268 2.08259 2.67568 2.68081 2.09005 2.08868 2.09204 2.09211 2.09080 2.08958 2.66230 2.66427 2.06955 2.66549 2.06778 2.67387 2.06958 2.06949 2.86038 2.08192 2.07813 2.08920 2.85279 2.08772 2.07706 2.08409 2.04882 2.09970 2.00852 1.90947 1.91015 1.89586 1.86569 1.86893 1.96048 1.90749 1.88517 1.93041 1.89151 1.88676 1.87289 1.87555 1.86030 1.97450 1.94060 1.93405 2.13801 2.09674 2.04842 1.92834 1.95676 1.92986 1.87251 1.88388 1.88995 1.93105 1.94474 1.93854 1.88178 1.88135 1.88395 2.12156 2.02764 2.13097 2.11923 2.06812 2.09555 2.08533 2.07770 2.12013 2.09314 2.09436 2.09567 2.08927 2.09139 2.10251 2.16116 1.92342 2.19850 1.93489 1.91539 1.90676 1.93172 1.87658 1.89762 2.15249 1.90646 2.22417 1.90995 1.91741 1.92680 1.91411 1.87065 1.92435 -2.20953 1.94501 -0.12912 0.05747 -3.06962 -1.21144 2.01197 -0.02905 3.10145 1.06440 -3.06944 -1.02066 -3.07910 -0.92975 1.11903 -1.03636 1.11298 -3.12142 1.10667 -3.11089 -0.92139 -1.04030 1.02533 -3.06836 -3.05152 -0.98589 1.20360 3.05690 -1.13855 0.97240 0.92048 3.00821 -1.16403 -1.14493 0.94280 3.05376 -1.09952 0.99382 3.09495 1.06758 -3.12226 -1.02113 3.13588 -1.05397 1.04716 -2.22813 0.90851 1.99097 -1.15558 -0.20204 2.93459 0.07889 3.13379 -3.05787 -0.00297 -3.13538 -0.01959 0.00150 3.11730 3.06279 -0.07205 0.00350 -3.13133 -0.00060 3.13602 -3.11599 0.02063 -0.00246 -3.14004 3.13220 -0.00538 0.00106 3.13861 -3.13556 0.00199 -0.72480 -2.86400 1.34018 2.43169 0.29249 -1.78652 -1.14383 3.03694 0.91101 1.98609 -0.11632 -2.24225 -0.00001 -0.00006 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00010 0.00005 -0.00016 -0.00001 0.00000 0.00001 0.00000 0.00009 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 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0.00002 -0.00001 0.00004 0.00001 -0.00006 -0.00002 -0.00001 0.00002 -0.00258 -0.00215 -0.00284 -0.00296 -0.00252 -0.00321 0.00126 0.00118 0.00126 0.00133 0.00125 0.00133 2.85788 2.64705 2.71483 2.68182 2.36717 2.35429 2.93138 2.90842 2.09435 2.09310 2.92662 2.92434 2.09718 2.87269 2.08260 2.67566 2.68082 2.09004 2.08869 2.09204 2.09210 2.09080 2.08957 2.66234 2.66426 2.06955 2.66547 2.06779 2.67388 2.06958 2.06949 2.86037 2.08198 2.07812 2.08913 2.85277 2.08770 2.07709 2.08409 2.04897 2.09976 2.00846 1.90948 1.91016 1.89588 1.86569 1.86896 1.96048 1.90745 1.88515 1.93044 1.89153 1.88676 1.87287 1.87550 1.86028 1.97450 1.94061 1.93412 2.13801 2.09673 2.04843 1.92834 1.95682 1.92986 1.87252 1.88386 1.88990 1.93105 1.94477 1.93851 1.88178 1.88136 1.88395 2.12157 2.02765 2.13094 2.11924 2.06809 2.09556 2.08535 2.07766 2.12015 2.09313 2.09437 2.09567 2.08927 2.09141 2.10250 2.16123 1.92323 2.19863 1.93462 1.91545 1.90689 1.93148 1.87644 1.89809 2.15249 1.90649 2.22415 1.90993 1.91748 1.92671 1.91415 1.87070 1.92429 -2.20974 1.94484 -0.12934 0.05757 -3.06988 -1.21124 2.01221 -0.02926 3.10131 1.06403 -3.06980 -1.02104 -3.07947 -0.93011 1.11864 -1.03670 1.11266 -3.12177 1.10659 -3.11103 -0.92144 -1.04037 1.02519 -3.06840 -3.05162 -0.98607 1.20353 3.05706 -1.13834 0.97259 0.92066 3.00844 -1.16381 -1.14477 0.94301 3.05393 -1.09961 0.99373 3.09487 1.06749 -3.12235 -1.02122 3.13583 -1.05401 1.04712 -2.22822 0.90833 1.99093 -1.15569 -0.20215 2.93441 0.07876 3.13363 -3.05792 -0.00306 -3.13526 -0.01949 0.00155 3.11732 3.06281 -0.07204 0.00355 -3.13130 -0.00058 3.13600 -3.11595 0.02063 -0.00244 -3.14005 3.13224 -0.00537 0.00100 3.13859 -3.13557 0.00201 -0.72738 -2.86615 1.33735 2.42873 0.28996 -1.78973 -1.14257 3.03812 0.91226 1.98742 -0.11508 -2.24093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000240 0.000038 0.006760 0.000886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.896578e-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 R37 R38 R39 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 17 17 18 19 19 19 7 16 11 18 16 18 6 7 20 21 9 10 22 8 23 11 12 24 25 26 27 28 29 13 14 30 15 31 15 32 33 17 34 35 36 19 37 38 39 1.5123 1.4008 1.4367 1.4192 1.2527 1.2458 1.5512 1.5391 1.1083 1.1076 1.5487 1.5475 1.1098 1.5202 1.1021 1.4159 1.4186 1.106 1.1053 1.1071 1.1071 1.1064 1.1058 1.4088 1.4099 1.0952 1.4105 1.0942 1.415 1.0952 1.0951 1.5136 1.1017 1.0997 1.1056 1.5096 1.1048 1.0991 1.1029 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 11 6 6 6 7 7 20 5 5 5 9 9 10 1 1 1 5 5 8 7 7 11 6 6 6 24 24 25 6 6 6 27 27 28 2 2 8 8 8 14 11 11 15 12 12 15 13 13 14 1 1 3 16 16 16 34 34 35 2 2 4 18 18 18 37 37 38 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 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 19 19 19 19 19 19 16 18 7 20 21 20 21 21 9 10 22 10 22 22 5 8 23 8 23 23 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 8 13 13 14 30 30 15 31 31 15 32 32 14 33 33 3 17 17 34 35 36 35 36 36 4 19 19 37 38 39 38 39 39 117.3886 120.304 115.0797 109.4044 109.4435 108.6248 106.8961 107.0821 112.3272 109.2911 108.0124 110.6041 108.3754 108.1033 107.3088 107.4612 106.5871 113.1306 111.1884 110.8127 122.4991 120.1345 117.3657 110.4858 112.114 110.573 107.2869 107.9383 108.2864 110.6413 111.4256 111.07 107.8183 107.7935 107.9422 121.5563 116.175 122.0955 121.423 118.4944 120.066 119.4808 119.0433 121.4747 119.928 119.9981 120.0733 119.7066 119.828 120.465 123.8255 110.2039 125.9647 110.8608 109.7435 109.2495 110.6794 107.5202 108.7254 123.3284 109.2323 127.4358 109.4318 109.8593 110.3976 109.6702 107.1806 110.2569 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 16 16 16 7 7 18 18 11 11 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 5 10 10 10 22 22 22 5 5 5 9 9 9 22 22 22 1 1 5 5 23 23 7 7 12 12 7 7 11 11 2 2 8 8 8 8 30 30 11 11 31 31 12 12 32 32 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 1 2 2 2 2 5 5 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 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 18 7 7 7 16 16 11 11 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 5 8 23 3 17 8 13 4 19 9 10 22 9 10 22 9 10 22 1 8 23 1 8 23 1 8 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 12 11 12 11 12 2 13 2 13 14 30 14 30 15 31 15 31 15 32 15 32 14 33 14 33 13 33 13 33 34 35 36 34 35 36 37 38 39 37 38 -126.5967 111.4408 -7.3979 3.2926 -175.876 -69.4107 115.2777 -1.6645 177.7002 60.9856 -175.8661 -58.4794 -176.4192 -53.271 64.1158 -59.3793 63.7689 -178.8443 63.4072 -178.2408 -52.792 -59.6048 58.7472 -175.804 -174.8395 -56.4875 68.9613 175.1477 -65.2341 55.7144 52.7395 172.3577 -66.6938 -65.5995 54.0187 174.9673 -62.9979 56.9416 177.3274 61.168 -178.8925 -58.5066 179.6726 -60.3878 59.998 -127.6623 52.0535 114.0743 -66.2098 -11.5762 168.1396 4.5202 179.5529 -175.2031 -0.1704 -179.644 -1.1222 0.0862 178.6079 175.4847 -4.128 0.2005 -179.4121 -0.0344 179.681 -178.5332 1.1822 -0.1411 -179.911 179.4618 -0.3081 0.0608 179.8292 -179.6544 0.114 -41.5279 -164.0949 76.7867 139.3254 16.7583 -102.36 -65.5369 174.0038 52.1968 113.7946 -6.6648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 0 244.15809999999988 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35.9273 0.8107 19.6817 7.4918 13.4448 37.4036 14.4450 -41.1126 10.6524 -3048.6104 -2216.4889 -1303.2581 45.1919 -196.7618 -10.2306 51.5561 -338.8037 60.3755 -898.1225 -732.1428 -553.8038 16.7569 -68.9629 50.2005 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 0 244.15809999999988 AuxInfo=1/0/N:9,10,19,17,14,15,12,13,5,6,18,16,8,11,7,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:39OOO1O1CCCC3CCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s7;s6;s6;s2s8;s8;s11;s12;s13s14;s1s3;s16;s2s4;s18;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.107181 0.000000 2.341982 3.999464 0.000000 4.713448 2.347123 4.998185 0.000000 2.457843 4.050793 3.956564 3.326553 0.000000 3.040872 5.088735 4.026187 4.169627 1.551238 0.000000 1.512329 2.986719 2.810907 3.223413 1.539097 2.607525 0.000000 2.444928 2.489559 3.778050 3.240217 2.553012 3.957259 1.520155 0.000000 3.758266 4.869278 3.818232 3.845430 2.574893 1.548686 3.139006 4.523826 0.000000 4.389369 6.314688 5.563193 4.975692 2.527292 1.547497 3.938104 5.077540 2.545571 0.000000 3.618158 1.436660 4.279187 2.835802 3.624144 4.959028 2.574603 1.415908 5.181231 6.090494 0.000000 2.936843 3.756526 4.764711 4.415683 3.186828 4.642165 2.547287 1.418626 5.540411 5.534322 2.421553 0.000000 4.766400 2.415458 5.517234 3.804457 4.820602 6.250100 3.875080 2.471715 6.554883 7.272193 1.408831 2.817348 0.000000 4.264919 4.237791 5.903688 5.098696 4.494655 5.997212 3.853207 2.466927 6.842966 6.806633 2.805042 1.409871 2.443302 0.000000 5.028273 3.717015 6.225946 4.846369 5.175508 6.691828 4.375453 2.855454 7.280853 7.584476 2.435216 2.445481 1.410517 1.414950 0.000000 1.400770 4.421053 1.252663 5.341794 3.566717 3.755670 2.489648 3.434429 4.036497 5.219095 4.286243 4.105400 5.455111 5.311252 5.891535 0.000000 2.391195 5.798627 2.467264 6.820727 4.721678 4.790351 3.806106 4.579931 5.246689 6.100264 5.515085 4.894507 6.526041 6.004831 6.740666 1.513648 0.000000 4.609818 1.419159 4.426547 1.245839 3.873614 4.682912 3.264652 3.207954 4.193208 5.752804 2.477006 4.533706 3.481239 5.160842 4.734312 4.966736 6.453760 0.000000 5.539152 2.388391 4.708617 2.473383 5.033282 5.518971 4.375384 4.532758 4.640970 6.630700 3.752336 5.909031 4.660693 6.535704 6.009085 5.555046 7.026085 1.509631 0.000000 2.672611 4.766362 4.639854 4.156858 1.108275 2.185627 2.164860 2.781181 3.524645 2.703361 4.035363 2.882247 5.034843 4.155584 5.083178 3.981201 4.879044 4.758995 6.023199 0.000000 3.405353 3.805729 4.653077 2.533496 1.107623 2.185648 2.141627 2.735705 2.812540 2.790405 3.472725 3.463987 4.585975 4.575498 5.048140 4.458643 5.720096 3.363110 4.602731 1.782208 0.000000 2.665820 5.576997 3.685293 5.045666 2.168549 1.109774 2.829295 4.247577 2.171090 2.166479 5.380587 4.800647 6.669708 6.205138 7.020689 3.214273 3.986951 5.383406 6.160113 2.522443 3.087156 0.000000 2.110273 2.525478 2.274714 2.868422 2.193050 2.831539 1.102059 2.171617 2.773141 4.279623 2.686839 3.453300 4.089767 4.631246 4.886439 2.482838 3.976967 2.634355 3.479848 3.092217 2.549854 3.120376 0.000000 4.577467 5.914662 4.453863 4.839953 3.531453 2.195584 4.170388 5.598238 1.106005 2.739792 6.279009 6.565018 7.657777 7.894570 8.375854 4.696951 5.737452 5.184228 5.449855 4.358106 3.800376 2.550506 3.802160 0.000000 3.371307 4.351857 2.864241 3.834285 2.898249 2.215591 2.881649 4.277731 1.105281 3.519041 4.820289 5.421798 6.227067 6.705926 7.050122 3.327659 4.611498 3.841058 4.112903 3.909171 3.254633 2.499594 2.221760 1.780845 0.000000 4.411272 4.610645 4.485178 3.141165 2.800626 2.197487 3.443293 4.598809 1.107058 2.854152 5.034331 5.686689 6.345947 6.877367 7.162621 4.806122 6.132277 3.667602 4.101021 3.801253 2.583841 3.096950 3.012067 1.789705 1.793064 0.000000 5.028407 6.229569 6.130555 4.543881 2.800598 2.197336 4.265641 5.232132 2.808977 1.107095 6.068401 5.750870 7.185438 6.914396 7.559393 5.912264 6.941921 5.487387 6.373198 3.069885 2.607095 3.095476 4.532154 3.078813 3.855479 2.669821 0.000000 4.479606 6.772805 6.033320 5.566270 2.762475 2.206750 4.199814 5.170273 3.518659 1.106402 6.318579 5.337535 7.389366 6.559926 7.494065 5.472834 6.180230 6.371603 7.398387 2.470760 3.135562 2.524621 4.781427 3.769743 4.385437 3.864277 1.788691 0.000000 5.070825 7.153701 5.978527 5.810311 3.502271 2.201771 4.786947 6.045039 2.793476 1.105757 7.045891 6.545894 8.279154 7.852312 8.636160 5.698862 6.467413 6.528012 7.236576 3.725047 3.812793 2.516419 4.997290 2.528227 3.782120 3.224951 1.787888 1.789019 0.000000 2.711998 4.646235 4.881805 5.080396 3.065419 4.365816 2.727194 2.166625 5.498206 5.134246 3.412574 1.095161 3.912301 2.175829 3.438792 3.998190 4.561738 5.304490 6.657335 2.454117 3.585554 4.357597 3.782200 6.431252 5.477603 5.796373 5.503245 4.767843 6.102351 0.000000 5.682315 2.596424 6.116595 4.078019 5.695315 7.063759 4.737066 3.449291 7.189026 8.097986 2.163079 3.911201 1.094224 3.445828 2.190569 6.228404 7.338129 3.594703 4.538025 6.011869 5.354797 7.538275 4.758559 8.280630 6.808051 6.878827 7.931170 8.297604 9.083678 5.006038 0.000000 4.939655 5.332538 6.747089 6.106314 5.215699 6.680873 4.721893 3.454766 7.671726 7.359731 3.900201 2.175113 3.436803 1.095177 2.180493 6.021418 6.515304 6.238053 7.626880 4.679160 5.353316 6.815043 5.589641 8.688035 7.594683 7.753257 7.506096 6.962340 8.400440 2.506177 4.356600 0.000000 6.083969 4.587218 7.242835 5.726032 6.236865 7.764582 5.470569 3.950572 8.355834 8.605355 3.428101 3.440755 2.173826 2.184644 1.095127 6.914732 7.689913 5.600899 6.809642 6.093508 6.060235 8.100237 5.961770 9.453537 8.128089 8.197220 8.539093 8.474120 9.670952 4.347954 2.526610 2.518998 0.000000 2.544109 6.433666 3.263323 7.178534 4.626700 4.569417 4.031660 4.886510 5.273035 5.688182 6.011373 5.008286 7.024976 6.179273 7.098635 2.166227 1.101705 6.989781 7.680766 4.595488 5.703393 3.631687 4.401413 5.677166 4.840909 6.222789 6.623389 5.623526 6.001026 4.446269 7.925555 6.570047 8.055210 0.000000 3.320891 6.378394 2.637844 7.440968 5.530354 5.390436 4.619855 5.481725 5.611072 6.713707 6.293007 5.923197 7.336520 7.018349 7.661159 2.150597 1.099697 6.977834 7.340939 5.802692 6.504502 4.549972 4.578839 5.956579 4.871840 6.541162 7.574891 6.897351 6.942204 5.643905 8.065910 7.563311 8.601629 1.810738 0.000000 2.787267 5.867528 3.066326 7.166682 5.236564 5.572165 4.164351 4.581740 6.105622 6.875724 5.437159 4.697921 6.252219 5.614016 6.331132 2.148669 1.105556 6.731155 7.369139 5.283437 6.186102 4.848836 4.432019 6.697819 5.458196 6.906909 7.668516 6.864689 7.347659 4.419437 7.055059 6.039233 7.191693 1.780265 1.792260 0.000000 5.149355 2.687389 3.920158 3.136268 5.006997 5.299605 4.214731 4.620284 4.312713 6.548868 4.037405 6.032632 5.093708 6.796504 6.400704 4.915659 6.338040 2.146909 1.104774 6.038078 4.802912 5.781786 3.178353 5.040807 3.574749 3.999076 6.456203 7.350725 7.055721 6.684509 5.082851 7.881688 7.265251 7.051314 6.525844 6.744011 0.000000 6.227303 3.338295 5.446264 2.643322 5.366888 5.675338 4.994583 5.282686 4.642315 6.605065 4.598994 6.642144 5.501136 7.307800 6.816652 6.294987 7.785576 2.148125 1.099135 6.390128 4.805785 6.427286 4.118468 5.325924 4.289070 3.915883 6.214249 7.457519 7.130583 7.335904 5.371017 8.383035 7.607874 8.364214 8.077176 8.225480 1.801693 0.000000 6.232115 2.596652 5.330239 3.216985 5.924111 6.534890 5.121127 5.021396 5.719002 7.670723 3.991573 6.332629 4.620028 6.760201 6.024907 6.195081 7.610738 2.157735 1.102853 6.852566 5.487065 7.138691 4.278236 6.536928 5.139081 5.197770 7.404595 8.392384 8.312367 7.186955 4.251160 7.848901 6.695979 8.350315 7.907287 7.828943 1.776684 1.806591 0.000000 0.3936935 0.2981043 0.2546409 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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10896 LenP2D= 34785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.98D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 226 226 227 227 227 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.893351510639 -882.863843376137 0.029508134502 -883.172431471716 -0.308588095578 -883.262412892236 -0.089981420520 -883.363800673434 -0.101387781198 -883.368426409295 -0.004625735861 -883.368774512102 -0.000348102807 -883.368903795244 -0.000129283142 -883.368922577960 -0.000018782716 -883.369095572629 -0.000172994669 -883.369095514081 0.000000058548 -883.369096068942 -0.000000554860 -883.369096195290 -0.000000126348 -883.369096245049 -0.000000049759 -883.369096248551 -0.000000003502 -883.369096248650 -0.000000000099 -883.369096248620 0.000000000030 -883.369096248663 -0.000000000043 -883.369096249 18 8.800750718226e+02 -5.098283436818e+03 1.816911567699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.59410903e-01 4.05986898e-01 5.62575251e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 6 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 1 1 0.001985241 0.006918805 0.015314893 0.008575229 0.005198304 -0.016309458 -0.009058733 -0.038092692 -0.055423494 -0.029400875 -0.016719349 0.060048008 -0.003595819 -0.008841416 0.006063866 -0.001923354 0.004189166 0.001073570 0.006481796 -0.003779190 -0.001911451 0.000477374 -0.005408699 -0.003686543 0.000858131 0.003182628 -0.007414936 -0.002195348 0.001614064 0.000050148 0.003423661 0.002108640 0.002499260 -0.006163235 0.006603996 0.004365061 0.000868744 -0.000634459 -0.000367197 0.000987802 0.007831519 0.005912227 0.011104673 -0.000543267 0.005535528 0.004966162 0.031977158 0.036783295 -0.005056132 0.019455969 -0.002141248 0.023618575 0.008345070 -0.049061544 -0.001848539 -0.015037607 -0.017334623 0.001823371 0.002592638 -0.001362835 -0.002325511 0.003759982 -0.003481082 0.000699306 -0.004864057 0.002028321 -0.000227026 0.003449042 0.009285431 -0.006791150 -0.000859286 -0.001780102 0.000748135 0.000135531 -0.003028888 0.003150109 -0.007293976 0.004327622 0.003414070 -0.006086022 0.001631538 -0.000126469 0.005084982 0.005999446 -0.006536715 -0.000533293 -0.003087275 -0.000455443 0.000999726 -0.000289207 0.002281297 -0.003092902 -0.001962589 0.001284539 0.003425380 0.002574122 0.003667855 0.000202771 0.001604590 0.000880821 -0.003296750 0.000054998 -0.001539914 -0.001070899 -0.002466672 0.000676824 -0.000638973 -0.002863079 -0.002261716 -0.000483547 0.001918941 -0.001678558 -0.001610142 0.002368090 -0.000789180 0.001811159 0.004533266 0.060048008 0.012296755 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -883.375902214461 -883.384516621843 -0.008614407381 -883.384509960418 0.000006661425 -883.384521131283 -0.000011170865 -883.384555288610 -0.000034157327 -883.384559851874 -0.000004563264 -883.384494831092 0.000065020782 -883.384495167305 -0.000000336212 -883.384495105538 0.000000061767 -883.384495181206 -0.000000075668 -883.384495184570 -0.000000003364 -883.384495185170 -0.000000000600 -883.384495185198 -0.000000000028 -883.384495185194 0.000000000004 -883.384495185 14 8.790655244870e+02 -5.052765731987e+03 1.794851878681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 -18.816561 -18.800739 -18.772892 -18.759301 -10.043018 -10.029937 -9.974604 -9.961041 -9.927091 -9.917801 -9.917021 -9.914600 -9.914109 -9.912947 -9.907675 -9.896923 -9.890088 -9.875843 -9.871459 -1.019078 -1.001506 -0.947917 -0.926877 -0.791529 -0.739657 -0.710676 -0.707030 -0.684177 -0.673165 -0.647759 -0.605379 -0.588300 -0.575652 -0.557570 -0.517635 -0.508147 -0.487724 -0.457736 -0.445302 -0.442037 -0.430157 -0.425278 -0.416621 -0.411246 -0.405554 -0.399902 -0.396623 -0.388959 -0.380579 -0.369209 -0.363846 -0.357917 -0.355510 -0.344373 -0.342635 -0.332104 -0.327761 -0.326437 -0.322690 -0.315774 -0.313365 -0.293130 -0.283354 -0.277371 -0.274274 -0.270828 -0.252707 -0.241877 -0.232418 -0.226184 -0.224217 -0.060352 -0.052807 -0.044369 -0.039386 0.050652 0.058107 0.079155 0.089529 0.095773 0.102616 0.108519 0.117140 0.121287 0.126331 0.129576 0.131474 0.134250 0.135450 0.140651 0.141155 0.150880 0.162227 0.163389 0.164862 0.170753 0.172642 0.180794 0.183253 0.186299 0.192571 0.194255 0.199657 0.206660 0.218003 0.229845 0.230245 0.241464 0.247044 0.251268 0.253620 0.253933 0.263467 0.268869 0.271711 0.276404 0.278681 0.284735 0.293075 0.299279 0.307776 0.315877 0.326293 0.335195 0.346821 0.349224 0.355298 0.363432 0.368011 0.370551 0.373633 0.381247 0.389642 0.390951 0.398820 0.405999 0.425836 0.434347 0.436734 0.443692 0.455365 0.458218 0.463020 0.472550 0.488318 0.501612 0.504396 0.508213 0.537143 0.543611 0.558424 0.573242 0.588949 0.610481 0.620527 0.628422 0.635393 0.641440 0.661492 0.684882 0.693946 0.712659 0.719334 0.755266 0.764294 0.783235 0.807709 0.837867 0.848129 0.852057 0.873222 0.878128 0.886680 0.901615 0.913288 0.929556 0.942078 0.965108 0.969106 0.985321 1.000511 1.022455 1.036084 1.055415 1.056387 1.071513 1.081818 1.088277 1.092230 1.100275 1.115329 1.122844 1.140182 1.152211 1.167450 1.178417 1.198177 1.211630 1.250812 1.265576 1.274913 1.301706 1.308495 1.337615 1.347875 1.460566 1.489091 1.664108 1.702276 1.744900 1.759203 22.318789 22.361557 22.382241 22.515106 22.544956 22.574888 22.604382 22.606715 22.628851 22.650107 22.663700 22.672862 22.689863 22.697953 22.775598 41.513684 41.526154 41.541347 41.545688 29.115032 29.115665 29.116520 29.117206 15.958078 15.958384 15.955480 15.957492 15.953413 15.955706 15.954385 15.954198 15.955674 15.954737 15.954889 15.959853 15.956247 15.956977 15.956928 2.498515 2.482285 2.808838 2.798038 1.566462 1.468555 1.591009 1.500946 1.557265 1.628928 1.564671 1.334793 1.598155 1.625905 1.610531 1.588006 1.534767 1.389604 1.387039 1.557502 1.535860 1.515257 1.420963 1.624016 1.495529 1.415250 1.186770 1.525166 1.246886 1.136943 1.263494 1.295183 1.543365 1.333247 1.525585 1.320529 1.210261 1.438914 1.230285 1.492016 1.415372 1.562824 1.775715 1.454551 1.974092 1.443397 1.420901 2.220883 2.239276 1.585701 2.164006 1.621847 2.092663 1.584370 2.025979 1.885243 2.160903 2.026553 1.546314 1.359672 1.232922 1.596822 1.340144 1.179249 1.305275 1.103505 1.154621 1.182308 1.242475 1.289975 1.228794 1.252966 1.061353 1.204417 1.375902 1.186344 1.244476 1.164342 1.358399 1.924763 1.465153 1.402599 1.657951 1.266858 1.280011 1.331510 1.366239 1.444271 1.439747 1.356528 1.254969 1.308998 1.363594 1.351659 1.641810 1.467510 1.639294 1.572612 1.467963 1.425167 1.588219 1.562222 1.594547 1.573729 1.490466 1.734090 1.902239 1.910429 1.879993 1.663053 1.894138 2.053854 1.937475 1.853611 1.874067 1.950276 1.692960 1.793872 2.394552 2.253082 1.717994 2.301238 1.988273 2.226064 1.968051 2.612811 2.678111 2.809744 2.290390 2.010442 1.869929 2.178079 2.033562 2.080992 2.969474 2.471551 1.969111 2.533282 2.646561 2.083682 2.396559 2.595165 2.679881 2.476204 2.262184 2.512075 2.443600 2.377727 2.787732 2.847505 2.824793 2.831208 2.939496 2.868005 2.864488 2.849440 2.822771 2.926454 2.827028 2.824868 2.871984 3.068480 2.736940 2.745926 2.728453 2.807311 2.650592 2.677877 2.706737 2.659033 2.716560 2.805608 2.782240 2.751896 2.686606 2.704676 2.791136 2.957377 2.806712 2.829481 2.655035 2.842429 2.948029 2.842265 2.857263 2.916160 2.936286 3.152693 5.166367 5.059072 5.309035 5.178847 57.406953 57.405397 57.405638 57.412142 57.409809 57.404310 57.388930 57.387647 57.406403 57.398211 57.398319 57.393080 57.388949 57.380267 57.383888 105.847190 105.845278 105.842988 105.843372 8.790655244870D+02 PT14473.900S 2018-03-15T13:15:05.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O C 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 H H -0.287173 -0.290062 -0.226592 -0.191261 -0.436346 0.024748 -0.191356 0.362108 -0.766462 -0.749743 0.165985 -0.366775 -0.361036 -0.245523 -0.216211 0.284295 -0.780452 0.255494 -0.783538 0.216472 0.261994 0.201268 0.269406 0.214452 0.258270 0.214223 0.219318 0.216503 0.216679 0.265730 0.253344 0.231270 0.233858 0.256618 0.245776 0.249146 0.257350 0.247381 0.270845 0.00000 -10.02994 -9.97460 -9.96104 -9.92709 -9.91780 -9.91702 -9.91460 -9.91411 -9.91295 -9.90767 -9.89692 -9.89009 -9.87584 -9.87146 -1.01908 -1.00151 -0.94792 -0.92688 -0.79153 -0.73966 -0.71068 -0.70703 -0.68418 -0.67317 -0.64776 -0.60538 -0.58830 -0.57565 -0.55757 -0.51764 -0.50815 -0.48772 -0.45774 -0.44530 -0.44204 -0.43016 -0.42528 -0.41662 -0.41125 -0.40555 -0.39990 -0.39662 -0.38896 -0.38058 -0.36921 -0.36385 -0.35792 -0.35551 -0.34437 -0.34263 -0.33210 -0.32776 -0.32644 -0.32269 -0.31577 -0.31336 -0.29313 -0.28335 -0.27737 -0.27427 -0.27083 -0.25271 -0.24188 -0.23242 -0.22618 -0.22422 -0.06035 -0.05281 -0.04437 -0.03939 0.05065 0.05811 0.07915 0.08953 0.09577 0.10262 0.10852 0.11714 0.12129 0.12633 0.12958 0.13147 0.13425 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13244 0.85924 0.94996 0.91710 1.23453 1.10132 1.06997 0.45959 0.32059 0.24252 1.13236 0.85931 0.94664 0.90635 1.21386 1.05388 1.16290 0.38930 0.24253 0.37724 1.13254 0.85916 0.97540 0.85890 1.03074 1.17211 1.17341 0.38598 0.32301 0.34647 1.13253 0.85913 0.97635 0.86368 1.05875 1.21174 1.10613 0.35343 0.40012 0.25704 1.17430 0.81412 0.72515 0.64416 0.85900 0.93108 0.87478 0.05106 0.22537 0.12256 1.17434 0.81417 0.72376 0.54894 0.85018 0.89546 0.85911 0.04345 0.08174 0.00548 1.17442 0.81381 0.73633 0.69355 0.88503 0.72210 0.94657 0.04546 0.05933 0.12145 1.17435 0.81384 0.75376 0.39880 0.89128 0.85664 0.85266 -0.15465 -0.01108 -0.00743 1.17425 0.81433 0.72333 0.70609 0.91842 0.89196 0.89554 0.22783 0.19204 0.19410 1.17427 0.81429 0.72462 0.70351 0.89823 0.91330 0.88736 0.20062 0.23192 0.17952 1.17443 0.81381 0.76771 0.38012 0.95467 0.80476 0.77226 -0.00270 0.10560 0.07828 1.17438 0.81398 0.75345 0.55564 0.92945 0.85487 0.82969 0.12867 0.18016 0.14573 1.17436 0.81404 0.75286 0.54780 0.91159 0.86389 0.84855 0.12776 0.15955 0.14970 1.17440 0.81414 0.75340 0.53662 0.90359 0.85652 0.84944 -0.01008 0.17514 0.19882 1.17442 0.81415 0.75586 0.53392 0.93049 0.83793 0.83463 0.11828 0.08900 0.13090 1.17470 0.81403 0.81385 0.22379 0.71976 0.91066 0.78882 0.15159 0.04432 0.07210 1.17417 0.81433 0.72739 0.71429 0.93342 0.85943 0.95210 0.21313 0.15114 0.21878 1.17473 0.81396 0.81494 0.24814 0.73568 0.77528 0.90051 0.11917 0.11893 0.05911 1.17416 0.81432 0.72710 0.71551 0.94775 0.92397 0.87664 0.21275 0.19188 0.16154 0.51388 0.27689 0.50676 0.24321 0.51639 0.27594 0.51240 0.21837 0.51100 0.28064 0.51234 0.25102 0.50913 0.27045 0.50985 0.27713 0.51176 0.27651 0.51135 0.27543 0.51441 0.23096 0.51150 0.23773 0.51553 0.25528 0.51518 0.25152 0.50468 0.24864 0.50534 0.24973 0.50211 0.24731 0.50020 0.23368 0.50536 0.24913 0.50284 0.24567 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 39 O O O O C 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 H H -0.287259 -0.284373 -0.257718 -0.218910 -0.421581 0.003360 -0.198052 0.431816 -0.737888 -0.727652 0.151068 -0.366013 -0.350098 -0.251979 -0.219596 0.286370 -0.758176 0.239567 -0.745641 0.209228 0.250027 0.207667 0.269232 0.208365 0.236642 0.220419 0.213019 0.211735 0.213223 0.254633 0.250772 0.229190 0.233304 0.246681 0.244925 0.250581 0.266113 0.245513 0.251488 0.00000 3.04416829e-01 5.31271079e-01 1.67488699e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7738 1.3504 0.4257 1.6135 -104.1840 -103.7508 -116.0304 -4.3304 1.9297 7.9826 3.8044 4.2376 -8.0420 -4.3304 1.9297 7.9826 90.6374 41.6971 12.6371 20.1462 7.1652 11.4174 31.2319 15.0661 -39.9043 17.3881 -3112.0733 -2059.5819 -1596.0143 13.9282 -92.1310 -21.2956 1.7615 -190.1781 20.9950 -886.2918 -788.5997 -529.2169 9.7957 -47.7982 19.5240 0 -883.3844952 6.182E-9 7.212E-5 2.8284708,3.1505594,-5.9790302,-3.2195565,1.4346917,5.934859 C01 [X(C15H20O4)] 0.3044168 0.5312711 0.1674887 @ -0.000031210 0.000022410 -0.000090772 -0.000002546 0.000021434 0.000018063 -0.000135107 -0.000031464 0.000010453 0.000003766 0.000007846 -0.000008722 0.000011896 -0.000021264 0.000006760 0.000017138 -0.000008717 -0.000002130 -0.000085997 -0.000040418 0.000039406 0.000005687 0.000016827 0.000006103 -0.000010208 0.000017579 0.000001933 -0.000004497 -0.000002985 -0.000001666 -0.000007040 -0.000011968 -0.000015476 0.000001999 0.000003039 0.000000807 -0.000000395 0.000011169 0.000014968 -0.000006704 -0.000004335 0.000005625 0.000001267 -0.000003974 -0.000003340 0.000329438 0.000040843 0.000022937 0.000526377 0.000124438 -0.000066078 -0.000001619 -0.000009462 -0.000006184 0.000002768 0.000005126 0.000000471 0.000000477 0.000000774 0.000000437 -0.000003591 0.000000262 0.000001118 -0.000005066 0.000006146 0.000000651 -0.000013744 0.000011664 -0.000003980 0.000002647 -0.000001856 -0.000005593 0.000012517 -0.000009662 -0.000012639 0.000003085 0.000002661 -0.000009319 0.000001345 -0.000001305 -0.000006614 -0.000001262 -0.000005481 -0.000004669 -0.000001761 -0.000003476 -0.000003541 -0.000005772 -0.000005916 0.000003641 0.000000187 0.000000256 0.000000989 -0.000002140 -0.000002512 0.000003878 -0.000002189 -0.000000773 0.000004378 -0.000200845 -0.000027239 -0.000030409 -0.000277810 -0.000001386 0.000053692 -0.000126311 -0.000107451 0.000080641 0.000006014 0.000004856 -0.000000927 -0.000001637 -0.000001330 -0.000005504 0.000000842 0.000005644 0.000000615 244.15809999999988 AuxInfo=1/0/N:9,10,19,17,14,15,12,13,5,6,18,16,8,11,7,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:39OOO1O1CCCC3CCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s7;s6;s6;s2s8;s8;s11;s12;s13s14;s1s3;s16;s2s4;s18;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000271760 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:9,10,19,17,14,15,12,13,5,6,18,16,8,11,7,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:39OOO1O1CCCC3CCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s7;s6;s6;s2s8;s8;s11;s12;s13s14;s1s3;s16;s2s4;s18;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19482.inp" -scrdir="/scratch/" chk=000271760-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 000271760 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 16 16 16 16 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 0 0 0 0 0 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 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 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| 0.000515 0.000092 0.140948 0.027597 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.102465e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1495.4638315816 230 536 230 71 71 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 39 39 39 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 0 244.15809999999988 AuxInfo=1/0/N:9,10,19,17,14,15,12,13,5,6,18,16,8,11,7,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:39OOO1O1CCCC3CCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s7;s6;s6;s2s8;s8;s11;s12;s13s14;s1s3;s16;s2s4;s18;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.107180 0.000000 2.341982 3.999463 0.000000 4.713449 2.347123 4.998185 0.000000 2.457844 4.050792 3.956564 3.326553 0.000000 3.040872 5.088734 4.026187 4.169627 1.551238 0.000000 1.512329 2.986719 2.810907 3.223413 1.539098 2.607524 0.000000 2.444929 2.489558 3.778050 3.240217 2.553012 3.957258 1.520155 0.000000 3.758267 4.869277 3.818233 3.845430 2.574893 1.548686 3.139007 4.523826 0.000000 4.389370 6.314688 5.563194 4.975693 2.527292 1.547498 3.938105 5.077540 2.545572 0.000000 3.618158 1.436660 4.279187 2.835802 3.624143 4.959028 2.574603 1.415908 5.181231 6.090494 0.000000 2.936843 3.756525 4.764711 4.415683 3.186828 4.642164 2.547286 1.418626 5.540411 5.534322 2.421552 0.000000 4.766399 2.415458 5.517234 3.804457 4.820602 6.250099 3.875080 2.471715 6.554883 7.272193 1.408831 2.817347 0.000000 4.264919 4.237791 5.903688 5.098697 4.494655 5.997212 3.853207 2.466928 6.842967 6.806633 2.805042 1.409872 2.443302 0.000000 5.028273 3.717015 6.225945 4.846369 5.175509 6.691827 4.375453 2.855454 7.280853 7.584476 2.435215 2.445481 1.410516 1.414950 0.000000 1.400770 4.421053 1.252664 5.341795 3.566717 3.755669 2.489648 3.434429 4.036497 5.219096 4.286244 4.105399 5.455111 5.311252 5.891535 0.000000 2.391194 5.798627 2.467265 6.820728 4.721678 4.790350 3.806106 4.579932 5.246690 6.100264 5.515086 4.894507 6.526041 6.004831 6.740666 1.513648 0.000000 4.609819 1.419159 4.426547 1.245839 3.873614 4.682911 3.264652 3.207953 4.193208 5.752805 2.477005 4.533705 3.481239 5.160842 4.734311 4.966737 6.453760 0.000000 5.539152 2.388391 4.708617 2.473382 5.033282 5.518970 4.375384 4.532758 4.640970 6.630700 3.752336 5.909030 4.660694 6.535704 6.009085 5.555046 7.026086 1.509632 0.000000 2.672611 4.766361 4.639854 4.156858 1.108275 2.185627 2.164860 2.781181 3.524646 2.703361 4.035362 2.882246 5.034843 4.155583 5.083177 3.981201 4.879044 4.758995 6.023198 0.000000 3.405353 3.805728 4.653077 2.533497 1.107622 2.185647 2.141627 2.735705 2.812540 2.790405 3.472725 3.463987 4.585975 4.575499 5.048140 4.458642 5.720096 3.363110 4.602730 1.782208 0.000000 2.665820 5.576996 3.685293 5.045667 2.168549 1.109774 2.829295 4.247577 2.171091 2.166479 5.380586 4.800646 6.669708 6.205138 7.020689 3.214272 3.986950 5.383406 6.160113 2.522443 3.087155 0.000000 2.110273 2.525477 2.274714 2.868423 2.193050 2.831539 1.102059 2.171617 2.773141 4.279624 2.686839 3.453299 4.089766 4.631247 4.886438 2.482838 3.976967 2.634355 3.479848 3.092217 2.549855 3.120376 0.000000 4.577467 5.914661 4.453864 4.839953 3.531453 2.195585 4.170388 5.598238 1.106005 2.739793 6.279008 6.565017 7.657777 7.894570 8.375854 4.696952 5.737453 5.184228 5.449855 4.358107 3.800376 2.550507 3.802161 0.000000 3.371307 4.351857 2.864241 3.834286 2.898249 2.215591 2.881649 4.277731 1.105281 3.519041 4.820289 5.421798 6.227067 6.705927 7.050122 3.327659 4.611498 3.841058 4.112904 3.909172 3.254634 2.499594 2.221760 1.780845 0.000000 4.411272 4.610645 4.485178 3.141166 2.800626 2.197487 3.443293 4.598809 1.107058 2.854152 5.034331 5.686689 6.345947 6.877367 7.162620 4.806122 6.132277 3.667602 4.101021 3.801252 2.583841 3.096950 3.012067 1.789705 1.793065 0.000000 5.028408 6.229569 6.130556 4.543882 2.800598 2.197337 4.265641 5.232132 2.808977 1.107095 6.068400 5.750870 7.185438 6.914397 7.559393 5.912264 6.941921 5.487387 6.373198 3.069885 2.607095 3.095477 4.532155 3.078814 3.855480 2.669821 0.000000 4.479607 6.772805 6.033320 5.566271 2.762475 2.206751 4.199814 5.170273 3.518659 1.106401 6.318579 5.337535 7.389366 6.559927 7.494065 5.472834 6.180230 6.371603 7.398387 2.470760 3.135562 2.524621 4.781428 3.769743 4.385437 3.864277 1.788691 0.000000 5.070825 7.153700 5.978527 5.810311 3.502270 2.201771 4.786947 6.045038 2.793476 1.105757 7.045890 6.545893 8.279153 7.852312 8.636159 5.698862 6.467413 6.528012 7.236575 3.725048 3.812792 2.516420 4.997290 2.528227 3.782120 3.224951 1.787888 1.789019 0.000000 2.711998 4.646235 4.881805 5.080397 3.065419 4.365816 2.727194 2.166625 5.498207 5.134247 3.412573 1.095161 3.912301 2.175829 3.438792 3.998190 4.561738 5.304490 6.657335 2.454118 3.585554 4.357597 3.782201 6.431253 5.477603 5.796373 5.503246 4.767843 6.102351 0.000000 5.682315 2.596424 6.116595 4.078020 5.695316 7.063759 4.737066 3.449291 7.189026 8.097987 2.163080 3.911201 1.094225 3.445828 2.190569 6.228404 7.338130 3.594703 4.538025 6.011869 5.354797 7.538275 4.758559 8.280630 6.808052 6.878828 7.931171 8.297604 9.083678 5.006038 0.000000 4.939655 5.332538 6.747089 6.106314 5.215700 6.680873 4.721893 3.454766 7.671726 7.359731 3.900200 2.175114 3.436803 1.095177 2.180493 6.021418 6.515304 6.238053 7.626881 4.679160 5.353317 6.815043 5.589641 8.688035 7.594683 7.753257 7.506096 6.962341 8.400440 2.506177 4.356600 0.000000 6.083970 4.587218 7.242835 5.726032 6.236866 7.764582 5.470570 3.950572 8.355835 8.605355 3.428101 3.440755 2.173826 2.184644 1.095128 6.914733 7.689913 5.600899 6.809643 6.093507 6.060235 8.100237 5.961770 9.453538 8.128089 8.197220 8.539093 8.474120 9.670952 4.347954 2.526610 2.518998 0.000000 2.544108 6.433664 3.263323 7.178535 4.626700 4.569417 4.031660 4.886510 5.273035 5.688183 6.011373 5.008286 7.024975 6.179273 7.098634 2.166226 1.101704 6.989780 7.680766 4.595488 5.703392 3.631687 4.401412 5.677166 4.840909 6.222789 6.623390 5.623526 6.001026 4.446269 7.925555 6.570046 8.055210 0.000000 3.320890 6.378394 2.637845 7.440968 5.530354 5.390435 4.619854 5.481725 5.611073 6.713707 6.293007 5.923197 7.336519 7.018349 7.661158 2.150597 1.099697 6.977834 7.340939 5.802692 6.504502 4.549971 4.578839 5.956579 4.871840 6.541162 7.574891 6.897351 6.942204 5.643905 8.065910 7.563311 8.601629 1.810737 0.000000 2.787267 5.867527 3.066326 7.166682 5.236565 5.572164 4.164351 4.581741 6.105622 6.875724 5.437159 4.697921 6.252219 5.614017 6.331132 2.148668 1.105555 6.731155 7.369139 5.283437 6.186101 4.848836 4.432018 6.697819 5.458195 6.906908 7.668516 6.864689 7.347659 4.419437 7.055059 6.039233 7.191693 1.780264 1.792259 0.000000 5.149355 2.687389 3.920157 3.136268 5.006997 5.299605 4.214731 4.620284 4.312713 6.548869 4.037406 6.032631 5.093708 6.796504 6.400703 4.915659 6.338040 2.146909 1.104775 6.038078 4.802913 5.781786 3.178353 5.040807 3.574749 3.999076 6.456204 7.350725 7.055721 6.684509 5.082852 7.881688 7.265252 7.051313 6.525844 6.744011 0.000000 6.227303 3.338295 5.446265 2.643322 5.366888 5.675338 4.994583 5.282686 4.642314 6.605065 4.598994 6.642144 5.501136 7.307800 6.816652 6.294988 7.785577 2.148126 1.099134 6.390128 4.805786 6.427286 4.118468 5.325923 4.289070 3.915883 6.214249 7.457519 7.130582 7.335904 5.371018 8.383035 7.607874 8.364214 8.077176 8.225480 1.801694 0.000000 6.232115 2.596652 5.330239 3.216985 5.924111 6.534890 5.121127 5.021396 5.719002 7.670724 3.991573 6.332628 4.620028 6.760201 6.024907 6.195081 7.610738 2.157735 1.102854 6.852566 5.487065 7.138691 4.278236 6.536928 5.139081 5.197771 7.404595 8.392384 8.312366 7.186955 4.251160 7.848901 6.695979 8.350314 7.907287 7.828942 1.776685 1.806592 0.000000 C15H20O4 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 0 244.15809999999988 AuxInfo=1/0/N:9,10,19,17,14,15,12,13,5,6,18,16,8,11,7,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:39OOO1O1CCCC3CCC3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s7;s6;s6;s2s8;s8;s11;s12;s13s14;s1s3;s16;s2s4;s18;s5;s5;s6;s7;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3936935 0.2981043 0.2546409 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= 11935 NPrTT= 60490 LenC2= 10896 LenP2D= 34785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.98D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.910602303804 -882.795062357580 0.115539946224 -883.158335929054 -0.363273571474 -883.241638755819 -0.083302826765 -883.373763712202 -0.132124956383 -883.383589036046 -0.009825323844 -883.384124608795 -0.000535572749 -883.384441823949 -0.000317215154 -883.384476513692 -0.000034689743 -883.384530194456 -0.000053680764 -883.384529527339 0.000000667118 -883.384530619431 -0.000001092092 -883.384530655535 -0.000000036104 -883.384530722155 -0.000000066620 -883.384530726338 -0.000000004182 -883.384530726475 -0.000000000137 -883.384530726435 0.000000000040 -883.384530726 17 8.790653727578e+02 -5.052765512019e+03 1.794851776953e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 402653184 MDV= 49609818 LenX= 49609818 LenY= 49556477 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037387. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 2.56D+02 7.41D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.22D+02 2.40D+00. 117 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 2.70D-01 5.70D-02. 117 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 1.11D-04 9.14D-04. 69 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.06D-08 1.01D-05. 4 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 7.40D-13 7.16D-08. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 4.25D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 544 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.241 -9.602 173.787 -5.200 19.892 152.768 308.616 -10.243 299.063 -1.329 57.842 286.144 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3276.700S 2018-03-15T13:28:54.000+01:00 -18.81656 -18.80073 -18.77287 -18.75930 -10.04301 -10.02994 -9.97462 -9.96105 -9.92711 -9.91781 -9.91704 -9.91462 -9.91412 -9.91294 -9.90768 -9.89692 -9.89008 -9.87584 -9.87145 -1.01907 -1.00150 -0.94791 -0.92687 -0.79154 -0.73966 -0.71068 -0.70703 -0.68418 -0.67317 -0.64776 -0.60538 -0.58830 -0.57566 -0.55757 -0.51764 -0.50815 -0.48772 -0.45774 -0.44530 -0.44204 -0.43016 -0.42528 -0.41662 -0.41125 -0.40556 -0.39990 -0.39662 -0.38896 -0.38058 -0.36921 -0.36385 -0.35792 -0.35551 -0.34437 -0.34263 -0.33210 -0.32776 -0.32644 -0.32269 -0.31577 -0.31337 -0.29313 -0.28335 -0.27737 -0.27427 -0.27083 -0.25270 -0.24187 -0.23242 -0.22619 -0.22422 -0.06035 -0.05282 -0.04436 -0.03939 0.05065 0.05810 0.07916 0.08953 0.09577 0.10262 0.10852 0.11714 0.12128 0.12634 0.12956 0.13148 0.13425 0.13544 0.14066 0.14116 0.15090 0.16223 0.16340 0.16486 0.17075 0.17264 0.18079 0.18324 0.18630 0.19256 0.19425 0.19966 0.20666 0.21800 0.22983 0.23024 0.24145 0.24702 0.25125 0.25363 0.25392 0.26346 0.26886 0.27169 0.27637 0.27865 0.28469 0.29309 0.29929 0.30778 0.31592 0.32630 0.33520 0.34681 0.34921 0.35529 0.36342 0.36799 0.37055 0.37363 0.38123 0.38961 0.39092 0.39882 0.40603 0.42584 0.43435 0.43674 0.44368 0.45537 0.45824 0.46306 0.47253 0.48832 0.50160 0.50436 0.50822 0.53715 0.54362 0.55845 0.57323 0.58894 0.61048 0.62053 0.62846 0.63540 0.64143 0.66155 0.68490 0.69396 0.71268 0.71934 0.75519 0.76431 0.78325 0.80772 0.83789 0.84814 0.85206 0.87322 0.87812 0.88665 0.90164 0.91325 0.92954 0.94208 0.96512 0.96908 0.98529 1.00052 1.02245 1.03608 1.05541 1.05640 1.07151 1.08181 1.08827 1.09223 1.10028 1.11533 1.12284 1.14018 1.15220 1.16743 1.17842 1.19818 1.21161 1.25082 1.26558 1.27491 1.30171 1.30852 1.33761 1.34788 1.46055 1.48909 1.66407 1.70229 1.74490 1.75922 22.31878 22.36156 22.38224 22.51510 22.54495 22.57488 22.60438 22.60672 22.62885 22.65011 22.66369 22.67286 22.68986 22.69795 22.77559 41.51369 41.52615 41.54135 41.54570 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 39 O O O O C 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 H H -0.287183 -0.284346 -0.257690 -0.218942 -0.421489 0.003449 -0.198363 0.431692 -0.737933 -0.727608 0.151165 -0.366073 -0.350125 -0.251975 -0.219587 0.286359 -0.758193 0.239611 -0.745691 0.209205 0.250025 0.207667 0.269380 0.208338 0.236668 0.220404 0.213012 0.211733 0.213227 0.254662 0.250768 0.229210 0.233307 0.246689 0.244931 0.250590 0.266117 0.245502 0.251487 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C C C C C C C C C C C -0.287183 -0.284346 -0.257690 -0.218942 0.037742 0.211115 0.071017 0.431692 -0.072523 -0.089637 0.151165 -0.111412 -0.099357 -0.022765 0.013720 0.286359 -0.015983 0.239611 0.017416 0.00000 2.62786114e-01 -5.75920205e-01 -4.87008092e-02 1.90241469e+02 -9.60162240e+00 1.73786709e+02 -5.20019366e+00 1.98917624e+01 1.52767550e+02 -4.5570 -0.0007 -0.0004 0.0005 5.7222 8.7901 22.8600 24.8205 30.2454 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6536 24.7598 30.2169 44.9212 53.6088 59.8527 66.1048 71.5410 82.1556 93.2026 106.8218 159.1407 183.1049 209.4623 211.1600 221.7164 241.0986 254.4709 300.3270 312.0354 321.9706 389.2294 405.0563 424.7684 442.4780 482.6314 512.4997 522.9216 548.2142 559.4503 564.3743 608.2085 614.2451 648.2663 721.4089 750.9727 776.2394 780.2541 811.7423 843.2797 870.7378 879.1044 896.8423 912.6590 924.4876 950.3713 955.8668 965.7185 986.8866 990.9039 993.8508 1037.0273 1040.7174 1041.0313 1051.5219 1076.7264 1132.0152 1148.5114 1159.1651 1170.1636 1177.2093 1181.3725 1200.7071 1215.6228 1244.0272 1267.3474 1289.0406 1316.3157 1329.3929 1336.8283 1357.8207 1379.7799 1381.7623 1384.4852 1394.7552 1398.3071 1438.6190 1448.3606 1451.9448 1452.7490 1453.1564 1454.5420 1469.7005 1471.6826 1476.6171 1482.7937 1496.0864 1587.0870 1616.5883 1644.1295 1669.5908 2966.4218 2968.8949 2973.2789 2982.5451 3005.1722 3008.1962 3041.0574 3060.3552 3063.1779 3067.9682 3070.4027 3073.6582 3096.7915 3096.9466 3133.7473 3142.5538 3145.8841 3145.9891 3159.7436 3173.5891 4.7974 4.8744 1.1982 2.9318 2.6343 3.9292 3.7534 3.3236 2.3761 1.5054 4.9412 3.9234 2.5507 3.5545 1.2141 5.0355 1.3554 3.6107 3.2150 3.2282 3.5120 2.4151 2.5501 2.7660 3.6321 3.5274 3.9675 4.0306 3.2604 3.4357 3.5220 4.9307 5.6837 5.3002 4.6231 2.2573 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