Gaussian 09 GINC-KIMIK2027 CBGUSER 000048154 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.13999999999993 0 1 AuxInfo=1/0/N:16,15,14,13,12,9,7,8,10,11,17,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:37O1O1O1NNCCCCC3C3CCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s4s6;s2s5s6;s8;s9;s8;s12;s13;s3s4s5;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s4;s5;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8038.inp" -scrdir="/scratch/" chk=000048154.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000048154 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 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 1 1 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 1.0078250 1.0078250 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 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 11 17 10 17 30 11 17 31 7 9 10 11 8 18 19 12 14 20 13 21 22 15 23 24 16 25 26 27 28 29 32 33 34 35 36 37 1.2308 1.2307 1.2322 1.3868 1.3897 1.0162 1.3869 1.3897 1.0162 1.5356 1.5392 1.5255 1.5254 1.5432 1.0989 1.0948 1.5431 1.5318 1.0969 1.5205 1.0983 1.0984 1.5224 1.0972 1.0971 1.5202 1.0933 1.0922 1.0928 1.0971 1.0897 1.0943 1.0952 1.0936 1.0948 1.0948 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 10 10 17 11 11 17 7 7 7 9 9 10 6 6 6 8 8 18 7 7 7 12 12 14 6 6 6 13 13 21 1 1 4 2 2 5 8 8 8 15 15 23 9 9 9 16 16 25 8 8 8 27 27 28 12 12 12 32 32 33 13 13 13 35 35 36 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 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 17 17 17 17 30 30 17 31 31 9 10 11 10 11 11 8 18 19 18 19 19 12 14 20 14 20 20 13 21 22 21 22 22 4 6 6 5 6 6 15 23 24 23 24 24 16 25 26 25 26 26 27 28 29 28 29 29 32 33 34 33 34 34 35 36 37 36 37 37 4 5 5 126.9222 116.5289 116.3285 126.9155 116.5362 116.3318 109.2932 109.5242 109.5222 107.0261 107.026 114.306 113.8681 110.1173 111.3865 109.1194 105.8967 106.0863 109.0346 111.5589 109.6242 111.5776 107.1864 107.7442 110.8372 110.1784 110.4811 109.9747 109.1843 106.0713 122.3074 122.8786 114.7152 122.3012 122.8786 114.7199 113.8656 108.8929 110.1507 108.057 108.9012 106.7094 110.8257 112.0743 112.5988 106.2704 106.6267 108.0937 112.726 109.0496 114.0156 104.0951 114.5459 101.0665 111.2661 109.7751 111.8819 107.9038 108.8606 106.9829 111.0905 111.0568 110.3308 108.3006 107.9709 107.9741 122.4238 122.4098 115.1194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 17 17 30 30 10 10 30 30 17 17 31 31 11 11 31 31 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 9 9 11 11 7 7 9 9 10 10 6 6 6 18 18 18 19 19 19 7 7 7 14 14 14 20 20 20 7 7 7 12 12 12 20 20 20 6 6 6 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 4 4 4 4 4 4 4 4 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 17 17 17 17 11 11 11 11 17 17 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 8 18 19 8 18 19 8 18 19 13 21 22 13 21 22 13 21 22 1 4 1 4 1 4 2 5 2 5 2 5 12 14 20 12 14 20 12 14 20 15 23 24 15 23 24 15 23 24 27 28 29 27 28 29 27 28 29 16 25 26 16 25 26 16 25 26 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 -169.2365 14.2842 5.1388 -171.3404 179.728 2.1669 5.3429 -172.2183 169.2902 -14.2549 -5.1344 171.3205 -179.7451 -2.1836 -5.3106 172.2509 -179.6559 57.4209 -59.9893 63.3894 -59.5338 -176.944 -62.7025 174.3743 56.9641 63.0395 -58.9177 -175.7964 -178.4369 59.6059 -57.2728 -55.4816 -177.4389 65.6825 30.9292 -152.6141 -87.4442 89.0126 154.241 -29.3023 -30.9656 152.6025 87.4066 -89.0254 -154.2784 29.2896 177.4847 -58.8316 60.4287 -59.0485 64.6353 -176.1045 54.7581 178.4418 -62.2979 -177.4848 -56.8438 59.8542 58.8426 179.4835 -63.8184 -58.8916 61.7493 178.4474 -58.5874 -173.6718 74.232 63.6448 -51.4396 -163.5358 -178.9572 65.9584 -46.1378 -179.0515 62.4118 -59.7159 -56.9751 -175.5118 62.3604 59.0226 -59.5141 178.3581 49.9776 169.3502 -72.037 -71.1305 48.2421 166.8549 173.3209 -67.3066 51.3063 -60.0027 60.6021 -179.7092 61.9939 -177.4013 -57.7126 177.132 -62.2632 57.4255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9415 LenP2D= 30943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.37D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00204 0.00240 0.00272 0.00339 0.00388 0.00502 0.00528 0.00642 0.01101 0.01774 0.01845 0.01849 0.02811 0.03295 0.03368 0.03458 0.03545 0.03644 0.03831 0.04102 0.04585 0.04737 0.04803 0.04805 0.04919 0.05027 0.05275 0.05486 0.05527 0.05564 0.05597 0.05605 0.05621 0.06588 0.08220 0.08251 0.08649 0.08773 0.09180 0.11964 0.12402 0.12629 0.12932 0.14883 0.15101 0.15932 0.15959 0.15982 0.15999 0.16000 0.16002 0.16015 0.16040 0.16090 0.16192 0.17177 0.18052 0.19005 0.22007 0.22878 0.23065 0.23480 0.23888 0.24874 0.25043 0.25710 0.26559 0.27238 0.28430 0.28838 0.29405 0.29749 0.30029 0.30188 0.30737 0.32621 0.33814 0.33869 0.33945 0.33987 0.34021 0.34085 0.34139 0.34208 0.34230 0.34263 0.34288 0.34325 0.34413 0.34514 0.34519 0.34830 0.34933 0.35455 0.39905 0.44024 0.44959 0.44989 0.45225 0.47005 0.47674 0.85991 0.90074 0.90849 RFO step: Lambda=-4.49811068D-09. 1 2 0.00028782 0.00000006 0.00000005 0.00000001 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 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 A69 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.37583 2.37834 2.37333 2.66453 2.65544 1.93769 2.66780 2.65655 1.93796 2.94725 3.01766 2.91256 2.89762 2.93857 2.09291 2.08595 2.94057 2.92335 2.09711 2.91802 2.09284 2.09758 2.91784 2.09642 2.09780 2.92081 2.08776 2.08945 2.08989 2.08676 2.09151 2.09095 2.08906 2.08803 2.09071 2.09047 2.08774 2.22398 2.03983 2.01891 2.22503 2.03808 2.01776 1.92500 1.93045 1.93642 1.79617 1.87398 1.99553 2.05163 1.85934 1.87801 1.91237 1.87536 1.88091 1.88508 1.98287 1.88238 1.94399 1.87247 1.89304 2.04134 1.84534 1.89160 1.91419 1.89954 1.86383 2.09041 2.14592 2.04378 2.08460 2.15509 2.04206 1.99934 1.89276 1.90015 1.89614 1.91358 1.85646 1.93020 1.93006 1.92259 1.91773 1.90449 1.85728 1.93967 1.93341 1.96043 1.88974 1.88045 1.85656 1.93628 1.93457 1.95450 1.87982 1.88186 1.87373 1.94135 1.94345 1.93480 1.88009 1.88022 1.88123 2.14513 2.14521 1.99272 -3.08518 0.13810 0.02242 -3.03749 3.14138 0.01613 0.03343 -3.09181 3.01957 -0.17751 -0.04515 3.04096 -3.12043 0.00482 -0.05495 3.07030 -2.95991 1.17137 -0.84186 1.34794 -0.80396 -2.81719 -0.88570 -3.03760 1.23236 1.07147 -1.06466 -3.05771 3.13129 0.99516 -0.99789 -1.04045 3.10661 1.11356 0.73463 -2.49147 -1.32135 1.73574 2.93559 -0.29051 -0.69428 2.50524 1.41042 -1.67324 -2.89212 0.30740 3.13326 -0.98416 1.11473 -1.02513 1.14063 -3.04366 1.01384 -3.10358 -1.00469 -2.95621 -0.83523 1.17779 1.13801 -3.02420 -1.01118 -0.93120 1.18978 -3.08038 -0.99839 -3.09998 1.10981 1.13509 -0.96649 -3.03989 -3.09126 1.09034 -0.98306 3.07322 0.94488 -1.10324 -1.10991 3.04493 0.99681 0.92329 -1.20506 3.03001 0.98734 3.07497 -1.11620 -1.13178 0.95584 3.04786 3.12929 -1.06627 1.02575 -1.07145 1.02582 3.12010 1.06412 -3.12179 -1.02750 3.09427 -1.09164 1.00264 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00009 0.00004 -0.00003 -0.00008 -0.00017 -0.00023 0.00002 -0.00005 0.00013 0.00017 -0.00005 -0.00001 0.00011 0.00012 0.00010 0.00007 0.00007 0.00006 0.00006 0.00007 0.00005 -0.00009 -0.00010 -0.00011 -0.00007 -0.00007 -0.00009 -0.00008 -0.00009 -0.00010 0.00003 0.00010 -0.00002 0.00005 0.00003 0.00010 0.00001 0.00008 0.00002 0.00008 0.00001 0.00008 -0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00009 0.00010 0.00010 0.00010 0.00010 0.00010 0.00008 0.00009 0.00009 -0.00009 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00005 -0.00004 -0.00004 -0.00005 -0.00006 -0.00006 -0.00002 -0.00004 -0.00004 -0.00003 -0.00004 -0.00005 0.00010 0.00011 0.00011 0.00010 0.00012 0.00011 0.00010 0.00012 0.00011 -0.00004 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00003 0.00007 0.00008 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00006 -0.00002 -0.00005 -0.00004 0.00000 -0.00003 -0.00006 -0.00002 -0.00006 0.00024 0.00022 0.00021 0.00025 0.00023 0.00022 0.00022 0.00020 0.00019 -0.00012 -0.00011 -0.00010 -0.00011 -0.00011 -0.00010 -0.00007 -0.00007 -0.00006 0.00016 0.00017 0.00017 0.00022 0.00024 0.00023 0.00020 0.00022 0.00021 0.00003 0.00004 0.00003 0.00005 0.00006 0.00005 0.00006 0.00007 0.00006 0.00008 0.00009 0.00008 0.00007 0.00007 0.00007 0.00007 0.00007 0.00007 2.37582 2.37832 2.37333 2.66453 2.65544 1.93769 2.66781 2.65654 1.93796 2.94722 3.01764 2.91257 2.89763 2.93857 2.09292 2.08594 2.94058 2.92335 2.09712 2.91802 2.09284 2.09757 2.91783 2.09641 2.09780 2.92081 2.08776 2.08945 2.08989 2.08675 2.09152 2.09095 2.08906 2.08802 2.09070 2.09047 2.08774 2.22399 2.03983 2.01891 2.22503 2.03807 2.01776 1.92504 1.93044 1.93641 1.79619 1.87393 1.99554 2.05160 1.85937 1.87803 1.91237 1.87534 1.88091 1.88508 1.98284 1.88237 1.94404 1.87248 1.89304 2.04133 1.84538 1.89159 1.91420 1.89951 1.86383 2.09041 2.14592 2.04378 2.08462 2.15508 2.04205 1.99936 1.89274 1.90016 1.89612 1.91359 1.85646 1.93020 1.93006 1.92260 1.91772 1.90450 1.85728 1.93968 1.93343 1.96042 1.88972 1.88046 1.85655 1.93629 1.93458 1.95449 1.87981 1.88185 1.87372 1.94135 1.94344 1.93479 1.88010 1.88022 1.88123 2.14512 2.14521 1.99273 -3.08526 0.13801 0.02242 -3.03750 3.14145 0.01614 0.03342 -3.09188 3.01947 -0.17759 -0.04517 3.04095 -3.12040 0.00490 -0.05499 3.07031 -2.95978 1.17150 -0.84174 1.34803 -0.80388 -2.81713 -0.88560 -3.03751 1.23243 1.07189 -1.06428 -3.05735 3.13173 0.99556 -0.99751 -1.04001 3.10701 1.11394 0.73472 -2.49137 -1.32133 1.73577 2.93566 -0.29043 -0.69428 2.50523 1.41044 -1.67324 -2.89211 0.30740 3.13321 -0.98418 1.11468 -1.02517 1.14063 -3.04370 1.01378 -3.10361 -1.00474 -2.95597 -0.83502 1.17800 1.13825 -3.02398 -1.01096 -0.93098 1.18998 -3.08019 -0.99851 -3.10009 1.10970 1.13498 -0.96660 -3.03999 -3.09133 1.09027 -0.98312 3.07338 0.94505 -1.10307 -1.10969 3.04516 0.99704 0.92349 -1.20484 3.03022 0.98737 3.07501 -1.11617 -1.13173 0.95590 3.04791 3.12934 -1.06621 1.02580 -1.07137 1.02590 3.12019 1.06419 -3.12172 -1.02743 3.09434 -1.09157 1.00271 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001438 0.000288 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.092015e-09 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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 11 17 10 17 30 11 17 31 7 9 10 11 8 18 19 12 14 20 13 21 22 15 23 24 16 25 26 27 28 29 32 33 34 35 36 37 1.2572 1.2586 1.2559 1.41 1.4052 1.0254 1.4117 1.4058 1.0255 1.5596 1.5969 1.5413 1.5334 1.555 1.1075 1.1038 1.5561 1.547 1.1097 1.5442 1.1075 1.11 1.5441 1.1094 1.1101 1.5456 1.1048 1.1057 1.1059 1.1043 1.1068 1.1065 1.1055 1.1049 1.1064 1.1062 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 10 10 17 11 11 17 7 7 7 9 9 10 6 6 6 8 8 18 7 7 7 12 12 14 6 6 6 13 13 21 1 1 4 2 2 5 8 8 8 15 15 23 9 9 9 16 16 25 8 8 8 27 27 28 12 12 12 32 32 33 13 13 13 35 35 36 3 3 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 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 17 17 17 17 30 30 17 31 31 9 10 11 10 11 11 8 18 19 18 19 19 12 14 20 14 20 20 13 21 22 21 22 22 4 6 6 5 6 6 15 23 24 23 24 24 16 25 26 25 26 26 27 28 29 28 29 29 32 33 34 33 34 34 35 36 37 36 37 37 4 5 5 127.4249 116.8739 115.6752 127.485 116.7731 115.6089 110.2943 110.6067 110.9487 102.9129 107.3713 114.3355 117.5495 106.5326 107.6019 109.5707 107.4504 107.7684 108.0074 113.6102 107.8527 111.3824 107.2847 108.4632 116.9599 105.7299 108.3806 109.6751 108.8358 106.7897 119.7714 122.9524 117.1001 119.4387 123.4778 117.0014 114.5537 108.4472 108.8706 108.6407 109.6403 106.3676 110.5925 110.5845 110.1562 109.878 109.1195 106.4143 111.1346 110.7763 112.3243 108.274 107.7418 106.373 110.9406 110.8429 111.9843 107.7055 107.8224 107.3568 111.231 111.3515 110.8557 107.7213 107.729 107.7863 122.9067 122.9117 114.1746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 17 17 30 30 10 10 30 30 17 17 31 31 11 11 31 31 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 9 9 11 11 7 7 9 9 10 10 6 6 6 18 18 18 19 19 19 7 7 7 14 14 14 20 20 20 7 7 7 12 12 12 20 20 20 6 6 6 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 4 4 4 4 4 4 4 4 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 10 10 10 17 17 17 17 11 11 11 11 17 17 17 17 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 8 18 19 8 18 19 8 18 19 13 21 22 13 21 22 13 21 22 1 4 1 4 1 4 2 5 2 5 2 5 12 14 20 12 14 20 12 14 20 15 23 24 15 23 24 15 23 24 27 28 29 27 28 29 27 28 29 16 25 26 16 25 26 16 25 26 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 -176.7679 7.9124 1.2845 -174.0353 179.9879 0.9244 1.9156 -177.1479 173.0086 -10.1704 -2.5868 174.2343 -178.7874 0.276 -3.1482 175.9153 -169.5905 67.1145 -48.235 77.2311 -46.0638 -161.4133 -50.7467 -174.0416 70.6089 61.3906 -61.0003 -175.1938 179.4096 57.0186 -57.1748 -59.6132 177.9958 63.8024 42.0912 -142.7506 -75.7078 99.4505 168.1967 -16.645 -39.7793 143.5399 80.8114 -95.8694 -165.7064 17.6129 179.5228 -56.3884 63.8696 -58.7357 65.3531 -174.3889 58.0889 -177.8223 -57.5644 -169.3783 -47.8554 67.4824 65.203 -173.2741 -57.9363 -53.3537 68.1693 -176.493 -57.2037 -177.6157 63.5872 65.036 -55.3759 -174.1731 -177.116 62.472 -56.3252 176.0828 54.1375 -63.211 -63.5932 174.4615 57.113 52.9006 -69.0447 173.6069 56.5706 176.1828 -63.9533 -64.8463 54.7659 174.6298 179.2948 -61.093 58.7709 -61.3898 58.775 178.7688 60.9697 -178.8655 -58.8717 177.2886 -62.5466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13999999999993 AuxInfo=1/0/N:16,15,14,13,12,9,7,8,10,11,17,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:37O1O1O1NNCCCCC3C3CCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s4s6;s2s5s6;s8;s9;s8;s12;s13;s3s4s5;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s4;s5;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.695749 0.000000 4.588785 4.588659 0.000000 2.294070 4.034480 2.299079 0.000000 4.034539 2.293983 2.298985 2.345678 0.000000 2.424971 2.424834 4.115679 2.453452 2.453544 0.000000 2.814878 2.814910 5.495303 3.711652 3.711666 1.535604 0.000000 3.232142 3.220160 5.748998 4.095429 4.090475 2.580140 1.543160 0.000000 3.176643 3.176208 4.663687 3.197213 3.197423 1.539159 2.507773 3.914472 0.000000 1.230812 3.681116 3.596068 1.386828 2.817055 1.525473 2.500183 3.060883 2.463954 0.000000 3.681101 1.230703 3.596050 2.817010 1.386911 1.525424 2.500112 3.053726 2.463912 2.563126 0.000000 4.385950 4.308829 7.290490 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0.81441 0.79467 0.10806 0.83906 0.84257 0.85514 0.10991 0.12372 0.20523 0.51355 0.24969 0.51676 0.25210 0.52228 0.24907 0.51398 0.23340 0.51812 0.25864 0.51959 0.27645 0.51871 0.27642 0.51964 0.24163 0.52098 0.25046 0.51254 0.23103 0.51915 0.24377 0.52582 0.25195 0.48514 0.15064 0.48497 0.15268 0.51545 0.26803 0.51554 0.26701 0.51685 0.26067 0.51588 0.27358 0.51583 0.27172 0.51514 0.25907 0.1599 1.4085 -0.3685 1.4647 -107.0280 -105.6276 -109.4700 5.3912 -1.7668 -2.1775 0.3472 1.7476 -2.0948 5.3912 -1.7668 -2.1775 1.4378 -4.7838 13.9262 -10.5456 24.1087 -3.8896 26.2236 -14.8400 -11.9657 11.6542 -3161.3175 -1903.3328 -810.6316 15.8773 19.8945 -12.1236 68.9136 40.6865 -34.9478 -918.9303 -606.6377 -434.2750 44.6446 -26.2120 -45.0897 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 0 220.13999999999993 AuxInfo=1/0/N:16,15,14,13,12,9,7,8,10,11,17,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:37O1O1O1NNCCCCC3C3CCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s4s6;s2s5s6;s8;s9;s8;s12;s13;s3s4s5;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s4;s5;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.853099 0.000000 4.645764 4.642835 0.000000 2.308510 4.096006 2.338686 0.000000 4.095882 2.307274 2.339262 2.359822 0.000000 2.462549 2.462556 4.236166 2.518648 2.511926 0.000000 2.941701 2.937807 5.562051 3.753713 3.756861 1.559616 0.000000 3.721831 3.264244 5.799869 4.257716 4.092055 2.663440 1.555023 0.000000 3.064556 3.198018 4.935913 3.330709 3.365281 1.596875 2.590374 4.028668 0.000000 1.257235 3.758508 3.660120 1.410010 2.842517 1.541261 2.549492 3.326033 2.454690 0.000000 3.756696 1.258562 3.662629 2.844968 1.411739 1.533352 2.548255 3.073307 2.522555 2.583483 0.000000 4.762787 4.465468 7.350068 5.715996 5.617592 3.974651 2.517053 1.556081 5.085994 4.650847 4.502416 0.000000 4.522562 3.172397 6.029758 4.737624 4.142631 2.677733 3.187410 4.575862 1.544151 3.906798 3.096263 5.390185 0.000000 3.370887 4.148785 5.290658 3.774077 4.163096 3.183991 2.595791 1.546969 4.706104 3.123935 3.606299 2.563161 5.615728 0.000000 6.019551 5.304843 8.105221 6.733149 6.461214 5.249749 3.926334 2.608129 6.491596 5.852936 5.488434 1.544054 6.754152 3.158724 0.000000 5.442201 4.581177 6.902439 5.706928 5.291808 4.016762 4.612394 6.069351 2.540129 4.977542 4.467284 6.808474 1.545628 7.052098 8.214738 0.000000 3.634557 3.633283 1.255912 1.405201 1.405786 2.982022 4.318752 4.665485 3.786229 2.524069 2.526799 6.213815 4.920206 4.314501 7.081626 5.913964 0.000000 2.517733 4.002300 6.091935 4.005295 4.557309 2.154543 1.107521 2.190543 2.834072 2.631711 3.474649 2.733118 3.588560 2.888687 4.234945 4.805045 4.864245 0.000000 3.895680 2.816178 6.263837 4.623017 4.223879 2.166119 1.103838 2.160102 2.690757 3.463981 2.849347 2.693415 2.702209 3.518439 4.082693 4.135564 5.020728 1.786398 0.000000 4.489220 2.613502 5.654440 4.517966 3.757167 2.930492 2.169727 1.109745 4.295438 3.823430 2.760365 2.163120 4.633299 2.170718 2.776086 6.176802 4.585992 3.087809 2.446977 0.000000 2.703703 4.174903 5.586923 3.672922 4.268540 2.176103 2.776385 4.288979 1.107482 2.583447 3.455679 5.154058 2.182307 4.877490 6.646750 2.809563 4.451185 2.566281 2.966785 4.799388 0.000000 3.343405 3.586907 4.361173 3.058718 3.155292 2.213579 3.536878 4.854619 1.109990 2.626959 2.769949 6.050681 2.173300 5.322064 7.401745 2.710533 3.367674 3.792808 3.737195 5.037927 1.780107 0.000000 5.251464 4.376431 7.839627 6.221369 5.896323 4.131182 2.628251 2.178211 4.974389 5.082255 4.626748 1.109377 4.966554 3.507133 2.170217 6.322541 6.655007 2.901428 2.333284 2.530701 5.064161 6.013092 0.000000 4.498332 5.258985 7.718220 5.853238 6.171165 4.268688 2.800119 2.184293 5.271182 4.684824 5.098571 1.110108 5.723387 2.778130 2.183733 7.034740 6.575048 2.556923 3.129855 3.080194 5.106335 6.246411 1.776836 0.000000 5.102818 2.491817 5.782329 4.874777 3.729871 2.903105 3.508070 4.656792 2.191932 4.261639 2.734203 5.567228 1.104793 5.730629 6.779502 2.184208 4.744046 4.178935 2.974112 4.449078 3.101504 2.577716 5.138018 6.090630 0.000000 4.739451 3.426776 6.792670 5.319197 4.783974 2.964688 2.891679 4.235225 2.187143 4.282845 3.536233 4.756005 1.105690 5.462021 6.132308 2.175095 5.613608 3.217077 2.122793 4.363376 2.504058 3.092381 4.175665 5.067644 1.770168 0.000000 2.897373 4.953045 5.702070 3.880734 4.810229 3.476494 2.845940 2.202247 4.834218 3.081550 4.267374 2.866598 5.881201 1.105922 3.612702 7.209047 4.731025 2.699401 3.849252 3.101284 4.757550 5.459014 3.826539 2.631118 6.187405 5.698086 0.000000 4.413042 4.789809 5.899513 4.665028 4.877335 4.215284 3.549227 2.196458 5.760650 4.178824 4.415429 2.783080 6.582176 1.104265 2.790613 8.056153 5.054791 3.871285 4.342489 2.532601 5.967246 6.370717 3.822484 3.077558 6.608621 6.374201 1.791181 0.000000 3.151414 3.851033 4.221206 2.913817 3.330052 2.923917 2.913697 2.217837 4.491372 2.632436 3.108383 3.538950 5.534762 1.106782 4.130004 6.935893 3.321691 3.340160 3.884240 2.517555 4.799328 4.896615 4.369843 3.824411 5.559084 5.598854 1.787180 1.770142 0.000000 2.504119 5.117623 2.535334 1.025381 3.278375 3.442270 4.569533 5.014662 4.127366 2.084854 3.869182 6.406736 5.601350 4.299941 7.387127 6.447604 2.067501 4.647147 5.500248 5.370988 4.284768 3.769332 6.994345 6.418806 5.818119 6.187469 4.217451 5.125044 3.441752 0.000000 5.117865 2.499205 2.535332 3.277489 1.025526 3.434837 4.571215 4.759494 4.184241 3.866411 2.085435 6.244532 4.719193 4.873220 6.939431 5.811860 2.067412 5.459264 4.908938 4.218764 5.164161 3.917230 6.479150 6.909872 4.097064 5.380181 5.633609 5.443677 4.033337 4.107680 0.000000 6.514146 4.923572 7.992817 6.891598 6.245226 5.379592 4.205330 2.854419 6.641809 6.140288 5.310335 2.197640 6.772317 3.529770 1.106483 8.269232 7.020270 4.758066 4.235913 2.568699 6.968520 7.502524 2.551932 3.109669 6.618527 6.203173 4.239214 3.104307 4.312017 7.624920 6.571741 0.000000 6.825608 6.203582 9.184382 7.732104 7.497878 6.130457 4.700588 3.558912 7.248505 6.766750 6.454214 2.195649 7.395901 4.165128 1.105485 8.791904 8.136471 4.872833 4.714858 3.777385 7.317245 8.220611 2.484447 2.540610 7.476103 6.652694 4.458861 3.799504 5.183132 8.371990 7.981128 1.786173 0.000000 5.988032 5.799468 7.976605 6.651493 6.601174 5.558124 4.368820 2.926082 6.928012 5.893225 5.810637 2.209602 7.396218 2.895071 1.104936 8.872406 7.043063 4.595528 4.762114 3.187884 7.050416 7.760414 3.105806 2.542599 7.440174 6.872880 3.267540 2.220314 3.855998 7.189817 7.094806 1.787059 1.780947 0.000000 5.644940 4.810389 6.485259 5.562386 5.127132 4.303660 5.205547 6.630823 2.814663 5.086056 4.580561 7.544498 2.202606 7.466451 8.927152 1.106354 5.640581 5.449883 4.878002 6.681437 3.210341 2.524698 7.155552 7.795432 2.548409 3.104197 7.646954 8.484050 7.190831 6.243806 5.573182 8.938206 9.587799 9.514305 0.000000 5.291691 5.355367 7.389688 5.937346 5.931905 4.330516 4.796247 6.328066 2.795433 5.082401 5.094042 6.953772 2.204034 7.244558 8.434360 1.106230 6.377525 4.731132 4.400902 6.615910 2.611286 3.035276 6.488944 7.007341 3.111695 2.549335 7.234823 8.286166 7.204598 6.568394 6.572315 8.627090 8.949128 9.063268 1.786850 0.000000 6.452544 5.010826 7.780669 6.700623 6.037543 4.858010 5.278007 6.658680 3.507113 5.961457 5.146682 7.260610 2.196673 7.784150 8.606201 1.104785 6.804898 5.534076 4.610552 6.669778 3.810344 3.743913 6.632493 7.555360 2.528570 2.508316 8.006255 8.735555 7.731365 7.485603 6.442208 8.589047 9.105033 9.360592 1.785770 1.786322 0.000000 0.4948276 0.3614960 0.2788129 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= 205 205 205 205 205 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9345 LenP2D= 30493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.84D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 205 205 205 205 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -802.883858559217 -802.539377221832 0.344481337385 -803.265953007139 -0.726575785307 -803.442026988601 -0.176073981462 -803.453081320455 -0.011054331854 -803.455544259806 -0.002462939352 -803.455837017634 -0.000292757828 -803.455856582851 -0.000019565217 -803.455858676282 -0.000002093430 -803.455946514157 -0.000087837875 -803.455946809527 -0.000000295371 -803.455946723066 0.000000086462 -803.455946991673 -0.000000268607 -803.455947010229 -0.000000018556 -803.455947010604 -0.000000000375 -803.455947010685 -0.000000000081 -803.455947010740 -0.000000000055 -803.455947011 17 8.007650470856e+02 -4.554334142214e+03 1.610155310951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.29107853e-02 5.54161493e-01 -1.44984844e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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 1 1 0.000505324 -0.001672126 -0.040430833 -0.009862011 0.015468920 0.033379467 0.026205734 -0.024547778 0.007412837 0.001124201 -0.006736813 -0.005784129 0.003249376 0.002016525 0.009314881 -0.016233569 -0.002625642 -0.001411518 -0.013053191 -0.002832482 0.006069648 -0.001182170 0.000384539 -0.011418230 0.007179999 0.005979062 0.001685279 0.010406435 0.019278111 0.018300324 -0.000695379 -0.010281765 -0.029816754 0.003767784 -0.001458711 0.001791153 0.011050344 0.015130259 -0.001978703 -0.031897095 -0.014331824 0.015446106 -0.006287959 0.000914154 -0.000368761 0.003921464 0.005584425 -0.003177101 -0.009921125 0.008376486 -0.003741012 0.001685473 -0.002035695 -0.006058694 0.005491804 0.004211954 0.003839826 0.002514872 0.000845814 0.008275145 -0.004711885 -0.000614912 -0.004421835 0.007060356 -0.002116255 0.000232827 0.002271179 0.007321017 0.002999520 0.000012350 0.002475032 -0.007983699 -0.002654625 -0.004345859 0.006624172 -0.007852318 -0.002282083 0.002118079 0.008285149 0.000267686 -0.004990977 -0.009005183 -0.002610958 0.006224584 0.008665661 -0.001333459 -0.005105734 0.003724832 -0.006550156 -0.003618688 0.004640642 -0.002815636 0.006536055 0.001360194 -0.003573629 0.006540073 -0.006798542 0.002494326 0.001812912 -0.001201830 -0.006358440 -0.002513509 0.007622595 -0.000940960 -0.001345398 -0.000420763 0.003055364 -0.007217420 0.001031878 0.006261508 0.002780106 0.040430833 0.009773942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -803.485582485007 -803.485622774192 -0.000040289185 -803.485564629993 0.000058144199 -803.485564294521 0.000000335473 -803.485564897172 -0.000000602651 -803.485565048499 -0.000000151328 -803.485565066144 -0.000000017645 -803.485565067279 -0.000000001135 -803.485565067431 -0.000000000152 -803.485565067467 -0.000000000036 -803.485565067477 -0.000000000010 -803.485565067 11 7.995882660793e+02 -4.489572968229e+03 1.578446322271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 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 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 -18.777927 -18.775891 -18.775045 -14.074945 -14.074806 -10.074264 -10.042947 -10.042775 -9.961424 -9.925892 -9.905646 -9.904053 -9.903367 -9.892242 -9.892040 -9.883854 -9.881759 -1.015725 -0.988044 -0.986121 -0.900906 -0.864087 -0.776188 -0.731051 -0.703530 -0.658504 -0.643063 -0.622179 -0.616264 -0.614072 -0.570159 -0.550342 -0.529672 -0.516573 -0.499106 -0.466965 -0.456972 -0.432944 -0.416879 -0.413760 -0.408759 -0.396934 -0.393262 -0.388858 -0.384922 -0.382025 -0.364107 -0.362125 -0.349361 -0.344798 -0.336128 -0.333473 -0.321709 -0.315515 -0.307668 -0.303681 -0.296017 -0.282353 -0.280189 -0.274629 -0.271171 -0.267131 -0.265269 -0.248020 -0.227242 -0.098111 -0.065237 -0.009237 0.038188 0.060942 0.071535 0.076021 0.089037 0.094013 0.099953 0.104859 0.111221 0.116220 0.120607 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57.410992 57.404039 57.404964 57.398122 57.376708 57.387980 57.393110 57.379288 80.073551 80.075644 105.846367 105.840989 105.839427 7.995882660793D+02 PT5305.100S 2017-05-13T12:45:44.000+02:00 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 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 H H -0.174581 -0.189789 -0.210346 -0.356055 -0.364335 0.142785 -0.543521 0.001412 -0.462217 0.108875 0.139510 -0.397421 -0.380941 -0.802761 -0.729597 -0.709930 0.132835 0.236756 0.231145 0.228641 0.252620 0.223244 0.203962 0.204865 0.238729 0.228563 0.256430 0.237072 0.222231 0.364220 0.362356 0.216521 0.217447 0.222481 0.210545 0.212457 0.225789 0.00000 -10.07426 -10.04295 -10.04277 -9.96142 -9.92589 -9.90565 -9.90405 -9.90337 -9.89224 -9.89204 -9.88385 -9.88176 -1.01573 -0.98804 -0.98612 -0.90091 -0.86409 -0.77619 -0.73105 -0.70353 -0.65850 -0.64306 -0.62218 -0.61626 -0.61407 -0.57016 -0.55034 -0.52967 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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0.30468 0.19866 0.20385 1.17433 0.81381 0.72192 0.59338 0.89824 0.86406 0.83617 0.05476 0.02642 -0.06655 1.17429 0.81410 0.72005 0.69550 0.81788 0.90459 0.93691 0.04648 0.17648 0.19663 1.17434 0.81411 0.72227 0.57019 0.85549 0.84579 0.90794 0.01537 -0.02435 0.11231 1.17435 0.81405 0.72477 0.66816 0.88763 0.83658 0.91055 0.15511 0.04610 0.18145 1.17457 0.81383 0.79107 0.27370 0.76177 0.82252 0.88029 0.10855 0.13638 0.08544 1.17457 0.81389 0.78963 0.30055 0.76460 0.78395 0.91862 0.10226 0.08490 0.11060 1.17431 0.81422 0.72331 0.63047 0.85319 0.89376 0.90168 0.05642 0.15760 0.16833 1.17427 0.81425 0.72280 0.62366 0.90311 0.84919 0.91118 0.14290 0.07105 0.16642 1.17424 0.81430 0.72204 0.72507 0.91333 0.87873 0.91807 0.21718 0.15929 0.22662 1.17425 0.81435 0.72367 0.69165 0.89165 0.90898 0.90251 0.18654 0.21652 0.20827 1.17425 0.81436 0.72364 0.69475 0.89155 0.89570 0.91419 0.18171 0.18939 0.21551 1.17446 0.81444 0.79598 0.13156 0.81843 0.83684 0.84864 0.11588 0.10883 0.21139 0.50846 0.25818 0.51383 0.26445 0.51523 0.26601 0.50970 0.24460 0.51303 0.27845 0.51476 0.28832 0.51314 0.28809 0.51257 0.24587 0.51514 0.27720 0.50905 0.26318 0.51195 0.26230 0.51600 0.27612 0.48018 0.15408 0.48044 0.15622 0.51037 0.27497 0.51091 0.27148 0.51255 0.27134 0.51066 0.27810 0.51063 0.27626 0.51034 0.26435 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 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 H H -0.209207 -0.217751 -0.221684 -0.377899 -0.380626 0.083448 -0.482910 0.006528 -0.398768 0.151875 0.156437 -0.373302 -0.378847 -0.748866 -0.718380 -0.695063 0.143542 0.233355 0.221712 0.218765 0.245698 0.208515 0.196917 0.198765 0.241560 0.207658 0.227770 0.225747 0.207888 0.365746 0.363334 0.214664 0.217616 0.216107 0.211245 0.213110 0.225302 0.00000 -1.06750070e-01 6.08210737e-01 -7.97157543e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2713 1.5459 -0.2026 1.5826 -104.7416 -106.1451 -112.3088 6.7864 -1.6646 -1.5735 2.9903 1.5867 -4.5770 6.7864 -1.6646 -1.5735 0.0005 15.4540 31.1603 -15.0504 23.0885 -1.3335 22.7376 -17.0378 -10.6679 9.3711 -3189.3979 -2092.5660 -908.6944 26.8001 65.4017 39.6222 78.3622 89.9052 -18.9657 -955.1719 -629.8814 -457.9580 41.0455 -12.1565 -46.5867 0 -803.4855651 2.494E-9 5.131E-6 2.223182,1.1796873,-3.4028693,5.0455355,-1.2375968,-1.1698613 C01 [X(C12H20N2O3)] -0.1067501 0.6082107 -0.0797158 @ 0.000007781 0.000002359 0.000005929 -0.000001620 -0.000003705 -0.000014199 0.000003984 0.000001900 0.000002748 0.000000637 -0.000000244 0.000005106 0.000007956 -0.000003507 -0.000004803 -0.000010376 0.000010144 -0.000008725 0.000013543 -0.000003703 0.000003044 -0.000004832 -0.000004616 -0.000001101 -0.000004193 -0.000003894 0.000006963 0.000000487 -0.000005039 -0.000008195 -0.000003056 0.000015288 0.000023168 -0.000001446 -0.000001158 -0.000005630 -0.000003006 0.000000684 0.000002536 0.000007251 0.000000590 -0.000001532 0.000000560 0.000001902 -0.000005398 -0.000001268 0.000002714 0.000003430 -0.000004244 0.000004902 0.000003805 -0.000002463 0.000000360 -0.000003756 -0.000005162 -0.000005982 -0.000001350 0.000001582 -0.000002664 -0.000000475 0.000003661 0.000006640 -0.000000168 -0.000000042 0.000002263 0.000005224 -0.000001141 -0.000004262 -0.000003975 0.000000033 -0.000002251 -0.000003627 -0.000001259 -0.000000786 0.000007051 -0.000003192 0.000000438 -0.000000876 0.000000849 -0.000002411 -0.000002574 0.000006912 -0.000002903 -0.000005878 0.000002449 -0.000002000 -0.000000978 0.000004473 0.000003271 0.000001569 -0.000001705 0.000002918 0.000003278 -0.000003254 -0.000004865 -0.000003800 -0.000001160 -0.000006964 -0.000005353 0.000000007 -0.000002341 -0.000005134 -0.000002253 0.000004047 0.000004989 -0.000002446 0.000001952 0.000004516 -0.000004049 0.000000921 0.000004172 220.13999999999993 AuxInfo=1/0/N:16,15,14,13,12,9,7,8,10,11,17,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:37O1O1O1NNCCCCC3C3CCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s4s6;s2s5s6;s8;s9;s8;s12;s13;s3s4s5;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s4;s5;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000048154 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:16,15,14,13,12,9,7,8,10,11,17,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:37O1O1O1NNCCCCC3C3CCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s4s6;s2s5s6;s8;s9;s8;s12;s13;s3s4s5;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s4;s5;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9038.inp" -scrdir="/scratch/" chk=000048154-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000048154 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 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 1 1 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 1.0078250 1.0078250 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 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 (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| 0.000208 0.000045 0.095003 0.028434 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.366155e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1308.0528400627 210 488 210 65 65 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 37 37 37 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 0 220.13999999999993 AuxInfo=1/0/N:16,15,14,13,12,9,7,8,10,11,17,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:37O1O1O1NNCCCCC3C3CCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s4s6;s2s5s6;s8;s9;s8;s12;s13;s3s4s5;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s4;s5;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.853099 0.000000 4.645763 4.642835 0.000000 2.308510 4.096006 2.338685 0.000000 4.095882 2.307274 2.339262 2.359822 0.000000 2.462549 2.462556 4.236166 2.518648 2.511926 0.000000 2.941702 2.937806 5.562050 3.753713 3.756861 1.559616 0.000000 3.721831 3.264244 5.799868 4.257715 4.092054 2.663439 1.555022 0.000000 3.064557 3.198017 4.935912 3.330709 3.365281 1.596875 2.590374 4.028668 0.000000 1.257236 3.758508 3.660120 1.410010 2.842517 1.541260 2.549492 3.326032 2.454690 0.000000 3.756696 1.258563 3.662628 2.844968 1.411738 1.533353 2.548254 3.073307 2.522555 2.583482 0.000000 4.762787 4.465468 7.350068 5.715996 5.617592 3.974651 2.517053 1.556082 5.085994 4.650847 4.502415 0.000000 4.522562 3.172397 6.029758 4.737624 4.142631 2.677733 3.187410 4.575862 1.544151 3.906798 3.096264 5.390185 0.000000 3.370887 4.148785 5.290657 3.774077 4.163096 3.183991 2.595792 1.546969 4.706104 3.123934 3.606298 2.563161 5.615727 0.000000 6.019551 5.304843 8.105220 6.733149 6.461213 5.249749 3.926334 2.608129 6.491595 5.852935 5.488433 1.544054 6.754152 3.158725 0.000000 5.442202 4.581177 6.902438 5.706929 5.291808 4.016763 4.612394 6.069352 2.540129 4.977542 4.467284 6.808474 1.545629 7.052099 8.214738 0.000000 3.634557 3.633283 1.255912 1.405201 1.405786 2.982023 4.318753 4.665485 3.786229 2.524070 2.526799 6.213815 4.920207 4.314501 7.081625 5.913964 0.000000 2.517734 4.002299 6.091934 4.005296 4.557309 2.154542 1.107521 2.190543 2.834072 2.631710 3.474648 2.733118 3.588559 2.888688 4.234945 4.805045 4.864246 0.000000 3.895680 2.816177 6.263836 4.623016 4.223878 2.166118 1.103838 2.160102 2.690757 3.463980 2.849347 2.693415 2.702208 3.518439 4.082693 4.135564 5.020728 1.786398 0.000000 4.489220 2.613502 5.654439 4.517966 3.757167 2.930491 2.169727 1.109745 4.295437 3.823429 2.760364 2.163120 4.633299 2.170718 2.776086 6.176802 4.585992 3.087809 2.446977 0.000000 2.703703 4.174903 5.586923 3.672922 4.268541 2.176103 2.776386 4.288980 1.107483 2.583447 3.455679 5.154058 2.182307 4.877490 6.646751 2.809564 4.451185 2.566282 2.966785 4.799388 0.000000 3.343405 3.586907 4.361173 3.058719 3.155292 2.213579 3.536879 4.854619 1.109990 2.626959 2.769950 6.050681 2.173300 5.322064 7.401745 2.710532 3.367674 3.792808 3.737195 5.037927 1.780107 0.000000 5.251464 4.376431 7.839627 6.221369 5.896323 4.131182 2.628251 2.178211 4.974389 5.082254 4.626748 1.109377 4.966553 3.507133 2.170217 6.322541 6.655007 2.901427 2.333284 2.530701 5.064161 6.013092 0.000000 4.498332 5.258984 7.718219 5.853238 6.171165 4.268687 2.800118 2.184293 5.271182 4.684823 5.098571 1.110108 5.723386 2.778130 2.183733 7.034740 6.575048 2.556923 3.129854 3.080194 5.106335 6.246411 1.776835 0.000000 5.102818 2.491817 5.782329 4.874777 3.729871 2.903106 3.508070 4.656792 2.191932 4.261639 2.734204 5.567228 1.104793 5.730630 6.779502 2.184208 4.744047 4.178936 2.974112 4.449079 3.101504 2.577716 5.138019 6.090630 0.000000 4.739451 3.426775 6.792670 5.319197 4.783973 2.964688 2.891679 4.235225 2.187143 4.282844 3.536233 4.756005 1.105690 5.462021 6.132307 2.175095 5.613608 3.217077 2.122793 4.363376 2.504059 3.092381 4.175665 5.067643 1.770168 0.000000 2.897373 4.953044 5.702069 3.880734 4.810229 3.476494 2.845940 2.202247 4.834218 3.081550 4.267374 2.866598 5.881201 1.105922 3.612702 7.209047 4.731025 2.699401 3.849252 3.101284 4.757550 5.459014 3.826539 2.631118 6.187406 5.698086 0.000000 4.413042 4.789810 5.899513 4.665029 4.877336 4.215284 3.549227 2.196458 5.760650 4.178824 4.415429 2.783080 6.582176 1.104265 2.790613 8.056153 5.054792 3.871285 4.342489 2.532601 5.967246 6.370717 3.822483 3.077558 6.608622 6.374200 1.791181 0.000000 3.151415 3.851033 4.221206 2.913818 3.330053 2.923917 2.913697 2.217836 4.491372 2.632436 3.108383 3.538950 5.534762 1.106781 4.130004 6.935894 3.321691 3.340160 3.884240 2.517554 4.799329 4.896615 4.369843 3.824411 5.559084 5.598853 1.787179 1.770142 0.000000 2.504119 5.117623 2.535334 1.025381 3.278375 3.442270 4.569533 5.014661 4.127366 2.084854 3.869182 6.406736 5.601350 4.299941 7.387127 6.447604 2.067502 4.647147 5.500248 5.370988 4.284768 3.769332 6.994345 6.418806 5.818120 6.187469 4.217450 5.125044 3.441753 0.000000 5.117865 2.499206 2.535332 3.277488 1.025526 3.434837 4.571215 4.759494 4.184240 3.866410 2.085434 6.244532 4.719193 4.873220 6.939431 5.811860 2.067411 5.459264 4.908937 4.218764 5.164162 3.917230 6.479150 6.909871 4.097064 5.380181 5.633609 5.443677 4.033338 4.107680 0.000000 6.514147 4.923572 7.992816 6.891598 6.245226 5.379592 4.205330 2.854420 6.641809 6.140287 5.310335 2.197640 6.772317 3.529770 1.106482 8.269233 7.020269 4.758066 4.235913 2.568700 6.968521 7.502524 2.551933 3.109669 6.618528 6.203173 4.239214 3.104306 4.312016 7.624920 6.571742 0.000000 6.825608 6.203582 9.184381 7.732104 7.497877 6.130457 4.700587 3.558912 7.248504 6.766749 6.454214 2.195649 7.395900 4.165128 1.105485 8.791903 8.136470 4.872833 4.714858 3.777385 7.317244 8.220610 2.484447 2.540610 7.476103 6.652693 4.458861 3.799503 5.183131 8.371990 7.981128 1.786173 0.000000 5.988032 5.799468 7.976604 6.651493 6.601174 5.558124 4.368819 2.926082 6.928012 5.893224 5.810636 2.209602 7.396217 2.895071 1.104936 8.872406 7.043063 4.595528 4.762114 3.187884 7.050416 7.760414 3.105806 2.542599 7.440175 6.872879 3.267541 2.220314 3.855998 7.189817 7.094806 1.787058 1.780947 0.000000 5.644940 4.810389 6.485259 5.562387 5.127132 4.303660 5.205547 6.630823 2.814663 5.086056 4.580561 7.544498 2.202606 7.466452 8.927152 1.106353 5.640581 5.449883 4.878002 6.681437 3.210341 2.524698 7.155552 7.795431 2.548409 3.104197 7.646954 8.484050 7.190831 6.243807 5.573182 8.938207 9.587799 9.514305 0.000000 5.291691 5.355367 7.389688 5.937346 5.931905 4.330516 4.796247 6.328066 2.795433 5.082401 5.094042 6.953771 2.204034 7.244558 8.434359 1.106230 6.377525 4.731132 4.400902 6.615910 2.611286 3.035276 6.488943 7.007340 3.111695 2.549335 7.234822 8.286165 7.204598 6.568394 6.572314 8.627090 8.949127 9.063268 1.786849 0.000000 6.452544 5.010826 7.780669 6.700624 6.037542 4.858010 5.278007 6.658680 3.507113 5.961458 5.146683 7.260610 2.196673 7.784150 8.606201 1.104785 6.804898 5.534076 4.610552 6.669778 3.810345 3.743913 6.632493 7.555360 2.528570 2.508317 8.006256 8.735555 7.731365 7.485604 6.442208 8.589048 9.105032 9.360592 1.785770 1.786323 0.000000 C12H20N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:16,15,14,13,12,9,7,8,10,11,17,6,4,5,1,2,3/E:(9,10)(13,14)(15,16)/CRV:9.3,10.3,11.3,15.1,16.1,17.1/rA:37O1O1O1NNCCCCC3C3CCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s4s6;s2s5s6;s8;s9;s8;s12;s13;s3s4s5;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s4;s5;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4948276 0.3614961 0.2788129 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= 10153 NPrTT= 51138 LenC2= 9345 LenP2D= 30493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.84D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -802.928398105422 -802.465051827332 0.463346278090 -803.270607336301 -0.805555508969 -803.472897238285 -0.202289901984 -803.482581534777 -0.009684296491 -803.485324706009 -0.002743171232 -803.485474532309 -0.000149826300 -803.485495523250 -0.000020990941 -803.485501546686 -0.000006023437 -803.485548238987 -0.000046692301 -803.485548460752 -0.000000221765 -803.485548492953 -0.000000032201 -803.485548756390 -0.000000263437 -803.485548790731 -0.000000034342 -803.485548791832 -0.000000001100 -803.485548792014 -0.000000000182 -803.485548792047 -0.000000000033 -803.485548792053 -0.000000000006 -803.485548792 18 7.995884278205e+02 -4.489573500708e+03 1.578446684032e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140775. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.43D-15 1.00D-09 XBig12= 1.99D+02 6.66D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.43D-15 1.00D-09 XBig12= 8.07D+01 1.71D+00. 111 vectors produced by pass 2 Test12= 9.43D-15 1.00D-09 XBig12= 2.62D-01 8.04D-02. 111 vectors produced by pass 3 Test12= 9.43D-15 1.00D-09 XBig12= 1.40D-04 2.06D-03. 57 vectors produced by pass 4 Test12= 9.43D-15 1.00D-09 XBig12= 2.04D-08 1.27D-05. 6 vectors produced by pass 5 Test12= 9.43D-15 1.00D-09 XBig12= 1.28D-12 1.27D-07. 2 vectors produced by pass 6 Test12= 9.43D-15 1.00D-09 XBig12= 5.24D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 509 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.409 13.851 160.956 3.059 -0.231 136.335 237.037 56.661 275.748 13.808 -2.798 278.025 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2799.900S 2017-05-13T12:57:43.000+02:00 -18.77792 -18.77588 -18.77503 -14.07495 -14.07479 -10.07426 -10.04294 -10.04277 -9.96143 -9.92589 -9.90564 -9.90405 -9.90337 -9.89225 -9.89203 -9.88385 -9.88176 -1.01572 -0.98804 -0.98612 -0.90090 -0.86408 -0.77619 -0.73105 -0.70353 -0.65850 -0.64306 -0.62218 -0.61626 -0.61407 -0.57016 -0.55034 -0.52967 -0.51657 -0.49910 -0.46696 -0.45697 -0.43294 -0.41688 -0.41375 -0.40876 -0.39693 -0.39326 -0.38885 -0.38492 -0.38202 -0.36411 -0.36212 -0.34936 -0.34480 -0.33613 -0.33347 -0.32171 -0.31551 -0.30767 -0.30368 -0.29602 -0.28235 -0.28019 -0.27463 -0.27117 -0.26713 -0.26527 -0.24801 -0.22724 -0.09811 -0.06523 -0.00923 0.03819 0.06095 0.07155 0.07603 0.08904 0.09402 0.09995 0.10486 0.11122 0.11622 0.12061 0.12532 0.13217 0.13461 0.14333 0.14846 0.14864 0.15417 0.15690 0.16823 0.17079 0.17306 0.17607 0.17996 0.19100 0.19430 0.19938 0.20425 0.20587 0.22117 0.22779 0.22971 0.23764 0.24180 0.25840 0.26565 0.26725 0.27367 0.28196 0.28524 0.29069 0.29652 0.30117 0.31379 0.31894 0.32859 0.33631 0.34723 0.36259 0.36294 0.37237 0.39089 0.39336 0.40231 0.41308 0.42137 0.43148 0.44423 0.45262 0.46300 0.47088 0.47506 0.47866 0.49385 0.50504 0.50970 0.51839 0.52463 0.54080 0.56354 0.57363 0.57589 0.60000 0.62252 0.63002 0.66386 0.68734 0.72218 0.74183 0.74908 0.76897 0.78362 0.80092 0.80797 0.83350 0.84495 0.86031 0.87125 0.87626 0.88458 0.89297 0.89995 0.92578 0.95280 0.96034 0.98532 1.00964 1.01299 1.03759 1.05090 1.06818 1.07621 1.07975 1.08835 1.10173 1.11341 1.13303 1.14253 1.15795 1.16827 1.17967 1.18852 1.23732 1.23811 1.26781 1.28832 1.33738 1.34886 1.36349 1.43804 1.49206 1.53243 1.62281 1.73348 1.78710 22.31946 22.41368 22.47766 22.51970 22.55656 22.60664 22.62984 22.64307 22.66473 22.67321 22.68159 22.70231 31.43928 31.46440 41.50296 41.54637 41.57053 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 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 H H -0.209284 -0.217745 -0.221685 -0.377952 -0.380658 0.083471 -0.483144 0.006786 -0.398655 0.152047 0.156532 -0.373279 -0.378982 -0.748878 -0.718395 -0.695040 0.143507 0.233376 0.221738 0.218715 0.245694 0.208497 0.196897 0.198734 0.241588 0.207692 0.227748 0.225721 0.207882 0.365741 0.363320 0.214647 0.217621 0.216095 0.211240 0.213102 0.225306 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N C C C C C C C C C C C C -0.209284 -0.217745 -0.221685 -0.012211 -0.017338 0.083471 -0.028029 0.225500 0.055536 0.152047 0.156532 0.022353 0.070298 -0.087527 -0.070033 -0.045393 0.143507 0.00000 5.73746587e-02 6.16015482e-01 7.09278175e-02 1.56408747e+02 1.38505023e+01 1.60956374e+02 3.05943312e+00 -2.30688081e-01 1.36334807e+02 -6.1299 -4.8503 -0.0005 0.0002 0.0006 6.2326 15.2437 32.1907 42.1546 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4161 32.1342 42.0783 56.5212 72.7144 94.1245 116.1708 140.4577 144.7947 163.3897 205.6126 207.6681 220.3274 227.1043 239.3040 256.7264 272.2557 301.6119 320.7335 357.6896 374.9814 406.4440 429.2300 477.8493 483.5364 513.5138 595.4253 628.6916 657.8692 684.2671 720.9025 734.5579 753.8390 757.7972 768.0599 786.9904 796.2519 840.4748 862.1361 900.9353 909.5873 960.6286 969.1804 984.2148 993.7734 1018.3166 1031.2325 1051.4699 1063.4192 1109.6354 1138.0328 1145.1603 1159.0823 1162.3444 1197.2322 1232.6531 1260.8107 1277.5827 1290.4691 1295.5381 1298.2118 1310.7594 1337.2893 1345.5902 1351.7557 1361.6466 1367.0885 1375.1438 1376.1396 1388.8810 1392.7036 1393.4103 1446.3488 1460.4619 1464.7779 1474.1035 1474.6878 1475.5097 1477.3861 1485.7436 1488.2034 1495.8109 1613.7833 1649.0469 1676.6102 2959.4969 2967.2303 2975.1317 2975.9139 2977.4422 2978.2841 3001.3008 3005.5047 3014.3772 3029.8586 3053.6137 3059.7616 3070.2585 3071.2354 3075.6789 3079.7616 3080.9634 3081.3708 3518.4886 3520.3817 1.8861 3.4303 3.2581 2.5088 3.5936 2.3234 3.9181 4.5271 6.7946 8.8386 1.5558 2.1596 1.7728 1.2826 2.2859 2.5083 1.8993 2.6342 2.4166 10.9424 10.0559 1.9531 3.2201 5.2266 8.4836 3.0135 8.3907 4.3812 2.4169 2.4566 4.4673 1.2358 3.4851 1.9660 1.3078 1.7197 2.1766 1.7154 1.3677 1.9879 2.0543 1.4310 2.2492 2.2025 3.4294 1.7862 2.2561 2.9103 2.2399 2.1712 2.4267 2.6725 2.6720 2.1165 3.0142 1.3115 1.4141 1.2145 1.4602 1.4667 1.6629 1.3168 1.3977 1.4318 1.4722 1.4887 4.8991 1.9982 1.5311 1.2392 1.2060 1.2004 1.0900 1.0832 1.0710 1.0660 1.0437 1.0476 1.0420 1.0587 1.0883 1.0459 6.8146 8.4840 5.5165 1.0599 1.0603 1.0362 1.0360 1.0376 1.0811 1.0619 1.0608 1.1003 1.0993 1.1009 1.0971 1.0996 1.1001 1.0996 1.0989 1.1020 1.0995 1.0759 1.0780 0.0002 0.0021 0.0034 0.0047 0.0112 0.0121 0.0312 0.0526 0.0839 0.1390 0.0388 0.0549 0.0507 0.0390 0.0771 0.0974 0.0829 0.1412 0.1465 0.8249 0.8331 0.1901 0.3495 0.7032 1.1687 0.4682 1.7527 1.0203 0.6163 0.6777 1.3679 0.3929 1.1669 0.6652 0.4545 0.6275 0.8131 0.7139 0.5990 0.9507 1.0014 0.7781 1.2447 1.2571 1.9955 1.0913 1.4136 1.8957 1.4924 1.5751 1.8517 2.0649 2.1150 1.6848 2.5455 1.1741 1.3244 1.1680 1.4327 1.4504 1.6512 1.3329 1.4727 1.5274 1.5850 1.6262 5.3946 2.2263 1.7084 1.4084 1.3782 1.3732 1.3434 1.3613 1.3539 1.3648 1.3373 1.3437 1.3400 1.3769 1.4201 1.3788 10.4564 13.5930 9.1365 5.4694 5.5005 5.4037 5.4059 5.4197 5.6498 5.6355 5.6456 5.8903 5.9456 6.0482 6.0518 6.1071 6.1138 6.1287 6.1413 6.1630 6.1506 7.8473 7.8712 0.2049 0.1866 0.1676 0.0348 0.1090 0.1385 0.0958 3.5973 0.3011 9.8206 0.3536 0.1835 1.3582 0.1043 1.8863 0.9510 0.7899 3.0201 2.5000 24.8236 5.4693 0.7882 2.1142 25.2559 14.6827 3.8986 0.5202 4.0521 0.9381 28.9700 6.5990 10.8084 1.8327 3.2984 5.7858 212.6007 7.7010 1.8077 3.7683 1.1490 5.2096 4.5182 22.8580 8.6692 7.5941 3.2945 4.2306 3.0490 4.9951 7.5538 6.0893 20.7957 9.7278 11.6618 27.1660 8.3701 26.6271 6.2050 67.1401 42.9373 150.5834 35.7220 15.2802 5.1916 24.7286 34.6332 164.5108 8.5727 6.1342 17.9731 11.1450 18.2117 10.7609 3.6281 5.3993 6.1854 11.8818 4.9891 12.9293 19.7987 12.8005 12.0372 284.1730 76.3836 617.0725 31.2275 14.6496 33.1263 47.4189 22.8147 5.7993 18.0869 19.8342 19.4110 4.9441 0.7053 54.6562 34.2187 17.8481 62.9639 44.1629 70.6187 23.7045 82.3362 45.6978 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 1 1 -0.02 0.01 0.00 -0.06 0.04 0.00 0.06 -0.04 -0.01 0.02 -0.01 -0.01 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