Gaussian 09 GINC-KIMIK2033 CBGUSER 000271896 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.1594999999998 0 1 AuxInfo=1/0/N:10,11,12,13,14,15,16,17,18,19,20,21,7,8,9,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:11.3,12.3,18.1,19.1/rA:44OOO1O1NNNNNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s5;s6;s6;s1s10;s1s11;s2s12;s2s13;s5s7;s6s8;s3s7s9;s4s8s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1849.inp" -scrdir="/scratch/" chk=000271896.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271896 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 16 16 16 16 14 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 14 15 16 17 20 21 10 11 18 12 13 19 18 20 42 19 21 43 20 21 44 14 22 23 15 24 25 16 26 27 17 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.4445 1.4401 1.4445 1.4401 1.2121 1.2121 1.4985 1.4969 1.4939 1.4985 1.4969 1.4939 1.4954 1.4243 1.0267 1.4954 1.4242 1.0267 1.4377 1.4377 1.0226 1.535 1.1116 1.1156 1.5395 1.1101 1.1117 1.535 1.1156 1.1116 1.5395 1.1117 1.1101 1.1042 1.104 1.1044 1.104 1.1042 1.104 1.1044 1.104 1.1189 1.1162 1.1162 1.1189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 14 16 10 10 11 12 12 13 18 18 20 19 19 21 20 20 21 5 5 5 14 14 22 5 5 5 15 15 24 6 6 6 16 16 26 6 6 6 17 17 28 1 1 1 10 10 30 1 1 1 11 11 32 2 2 2 12 12 34 2 2 2 13 13 36 5 5 5 7 7 38 6 6 6 8 8 40 3 3 7 4 4 8 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 15 17 11 18 18 13 19 19 20 42 42 21 43 43 21 44 44 14 22 23 22 23 23 15 24 25 24 25 25 16 26 27 26 27 27 17 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 7 38 39 38 39 39 8 40 41 40 41 41 7 9 9 8 9 9 112.4326 112.4324 110.5471 112.0901 112.8138 110.5449 112.0905 112.8119 115.9329 112.4012 116.6906 115.9388 112.4039 116.6938 122.2578 118.8718 118.8704 108.4352 112.6747 108.7342 109.9186 110.3004 106.7645 108.1015 108.9267 112.7487 109.7882 109.6165 107.6379 108.4346 108.7356 112.6749 110.3005 109.9189 106.7632 108.1002 112.7484 108.9271 109.6166 109.7886 107.6386 110.4408 102.3823 109.0116 112.2347 111.9526 110.378 110.638 109.0693 102.5142 111.6434 112.1153 110.4677 110.4405 102.3822 109.0114 112.2349 111.9526 110.3784 110.6376 109.0695 102.5143 111.6432 112.1156 110.4678 107.8835 113.945 111.4679 108.8512 106.4139 107.991 107.8859 111.4616 113.9456 106.4134 108.8522 107.9936 123.8302 122.6552 113.1365 123.8342 122.652 113.1354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 15 15 15 14 14 14 17 17 17 16 16 16 11 11 11 18 18 18 10 10 10 18 18 18 10 10 10 11 11 11 13 13 13 19 19 19 12 12 12 19 19 19 12 12 12 13 13 13 20 20 20 42 42 42 18 18 42 42 21 21 21 43 43 43 19 19 43 43 21 21 44 44 20 20 44 44 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 1 1 1 1 1 1 2 2 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 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 18 18 18 18 18 18 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 19 19 18 18 18 18 18 18 20 20 20 20 19 19 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 30 31 11 32 33 12 34 35 13 36 37 14 22 23 14 22 23 15 24 25 15 24 25 7 38 39 7 38 39 16 26 27 16 26 27 17 28 29 17 28 29 8 40 41 8 40 41 5 38 39 5 38 39 3 9 3 9 6 40 41 6 40 41 4 9 4 9 3 7 3 7 4 8 4 8 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 2 36 37 2 36 37 2 36 37 58.597 178.2846 -64.7973 -58.7686 64.4065 -178.4828 58.5957 178.2834 -64.7982 -58.7682 64.4065 -178.4825 59.0744 -62.8272 179.0229 -174.1267 63.9717 -54.1783 -58.9306 -178.1802 62.4057 174.6733 55.4237 -63.9904 97.1223 -23.8604 -146.3935 -137.3109 101.7064 -20.8267 59.0791 179.0281 -62.8225 -174.126 -54.177 63.9724 -58.9357 62.3996 -178.1853 174.6708 -63.9939 55.4212 97.1112 -146.4072 -23.875 -137.3263 -20.8446 101.6876 -87.4455 36.666 152.822 50.3436 174.455 -69.3889 -14.9043 172.0031 -150.8577 36.0497 -87.4404 152.8334 36.674 50.3636 -69.3626 174.478 -14.8916 172.019 -150.8605 36.0501 27.15 -159.6648 -152.8354 20.3498 27.2051 -159.6123 -152.8095 20.3731 -57.5052 -171.0577 64.1665 66.0677 -47.4848 -172.2606 -176.4707 69.9769 -54.7989 57.7055 -63.9658 171.4701 176.4086 54.7373 -69.8268 -65.5513 172.7773 48.2132 -57.5069 -171.0592 64.1644 -176.4738 69.974 -54.8024 66.0659 -47.4863 -172.2628 57.7086 -63.9625 171.4732 -65.5471 172.7818 48.2175 176.4116 54.7405 -69.8238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 11741 LenP2D= 36254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.99D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00316 0.00441 0.00451 0.00576 0.00578 0.00649 0.00750 0.00774 0.00815 0.01029 0.01088 0.01171 0.01190 0.01203 0.01299 0.01391 0.01642 0.01895 0.02252 0.03121 0.03131 0.04282 0.04313 0.04890 0.04987 0.05021 0.05033 0.05051 0.05205 0.05452 0.05456 0.05625 0.05699 0.05825 0.06109 0.06216 0.06228 0.06250 0.06290 0.06405 0.06503 0.08380 0.08482 0.08723 0.08735 0.08808 0.08816 0.08971 0.09086 0.09374 0.09616 0.10822 0.10839 0.11556 0.11613 0.11616 0.11887 0.12902 0.13058 0.13084 0.13245 0.15181 0.15295 0.15316 0.15400 0.16024 0.16028 0.16137 0.18213 0.18330 0.20231 0.21510 0.21516 0.22161 0.22233 0.22621 0.24425 0.25016 0.25180 0.25206 0.26076 0.27512 0.27515 0.28189 0.28793 0.28937 0.30895 0.31460 0.31631 0.31679 0.31864 0.31901 0.31964 0.32021 0.32095 0.32171 0.32420 0.32425 0.32431 0.32439 0.32590 0.32620 0.32879 0.33061 0.33110 0.33204 0.33218 0.33222 0.33230 0.33243 0.33245 0.33282 0.33630 0.37833 0.38139 0.38395 0.38616 0.39457 0.39965 0.41115 0.41833 0.43286 0.43351 0.43934 0.88177 0.98952 RFO step: Lambda=-2.39033874D-08. 1 2 0.00074870 0.00000027 0.00000014 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.78754 2.77903 2.78754 2.77910 2.37682 2.37686 2.81501 2.80796 2.79373 2.81504 2.80792 2.79361 2.77044 2.63926 1.93285 2.77059 2.63921 1.93283 2.69949 2.69940 1.93215 2.90170 2.10969 2.08686 2.90887 2.09283 2.11264 2.90167 2.08688 2.10973 2.90875 2.11260 2.09282 2.08249 2.10040 2.10107 2.08371 2.08251 2.10037 2.10104 2.08372 2.10182 2.09091 2.09095 2.10175 1.91603 1.91620 1.93212 1.97356 1.97930 1.93208 1.97379 1.97941 2.12638 2.02556 2.07902 2.12650 2.02579 2.07937 2.14953 2.06688 2.06677 1.91143 1.93742 1.90795 1.91090 1.91848 1.87741 1.90687 1.90630 1.95347 1.91044 1.89952 1.88685 1.91151 1.90771 1.93752 1.91870 1.91075 1.87740 1.90681 1.95342 1.90631 1.89981 1.91027 1.88684 1.94045 1.84084 1.91253 1.93972 1.91447 1.91458 1.94217 1.91630 1.84202 1.90831 1.93915 1.91504 1.94051 1.84077 1.91267 1.93965 1.91446 1.91454 1.94232 1.91635 1.84191 1.90823 1.93917 1.91500 1.93850 1.98065 1.87646 1.85564 1.91281 1.89922 1.93878 1.87636 1.98061 1.91259 1.85558 1.89934 2.17231 2.15559 1.95440 2.17227 2.15559 1.95443 1.01096 3.11524 -1.10827 -1.01483 1.10032 -3.12008 1.01041 3.11458 -1.10894 -1.01444 1.10073 -3.11974 1.00950 -1.10256 3.11235 -3.03082 1.14030 -0.92797 -1.00955 -3.09880 1.09554 3.03388 0.94463 -1.14421 1.29705 -0.79237 -2.89354 -2.76791 1.42585 -0.67532 1.00964 3.11267 -1.10235 -3.03037 -0.92735 1.14082 -1.00972 1.09566 -3.09872 3.03334 -1.14446 0.94434 1.29930 -2.89146 -0.79022 -2.76543 -0.67300 1.42824 -1.86089 0.30157 2.35148 0.93584 3.09830 -1.13498 0.01031 -3.08734 -2.77622 0.40931 -1.86663 2.34582 0.29590 0.93240 -1.13834 3.09493 0.01303 -3.08439 -2.77584 0.40992 0.53295 -2.65209 -2.61078 0.48736 0.52807 -2.65720 -2.61138 0.48653 -1.00828 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0.00006 0.00008 0.00009 0.00007 0.00005 0.00006 0.00004 -0.00001 -0.00002 -0.00001 -0.00005 -0.00006 -0.00005 -0.00002 -0.00003 -0.00002 0.00004 0.00006 0.00004 0.00004 0.00007 0.00004 0.00006 0.00008 0.00006 -0.00005 -0.00007 -0.00005 -0.00006 -0.00007 -0.00006 -0.00008 -0.00009 -0.00008 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00004 -0.00003 0.00000 -0.00001 -0.00005 -0.00008 0.00005 0.00007 0.00001 0.00002 0.00007 0.00001 -0.00004 -0.00007 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00004 -0.00001 0.00008 0.00004 0.00001 0.00000 0.00010 -0.00002 -0.00003 -0.00003 -0.00005 -0.00007 -0.00002 0.00009 -0.00007 -0.00002 -0.00001 0.00000 0.00005 0.00000 -0.00002 -0.00002 -0.00005 -0.00001 0.00001 -0.00001 0.00004 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00006 0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00007 -0.00006 0.00010 -0.00015 0.00002 -0.00017 0.00007 0.00002 0.00003 0.00000 0.00005 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00002 -0.00007 -0.00005 -0.00004 0.00002 0.00002 0.00003 -0.00006 -0.00005 -0.00004 0.00005 0.00004 0.00004 0.00008 0.00008 0.00008 0.00018 0.00019 0.00018 -0.00010 -0.00005 -0.00008 -0.00023 -0.00018 -0.00021 0.00058 0.00040 0.00037 0.00067 0.00048 0.00045 0.00012 0.00012 0.00012 0.00027 0.00027 0.00027 -0.00008 -0.00007 -0.00005 -0.00018 -0.00017 -0.00014 0.00035 0.00033 0.00046 0.00046 0.00044 0.00056 -0.00022 -0.00005 -0.00006 -0.00048 -0.00031 -0.00032 -0.00010 -0.00010 0.00016 0.00016 0.00067 0.00067 0.00059 0.00020 0.00020 0.00012 -0.00025 -0.00010 0.00024 0.00039 -0.00013 -0.00013 -0.00010 -0.00010 -0.00023 -0.00037 -0.00027 -0.00041 0.00004 0.00004 0.00001 0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00003 0.00005 0.00006 0.00005 0.00000 0.00001 0.00000 0.00005 0.00006 0.00005 -0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00004 -0.00004 2.78753 2.77901 2.78753 2.77909 2.37682 2.37688 2.81505 2.80793 2.79373 2.81503 2.80787 2.79353 2.77049 2.63933 1.93286 2.77061 2.63928 1.93285 2.69945 2.69933 1.93215 2.90170 2.10969 2.08684 2.90888 2.09282 2.11263 2.90167 2.08689 2.10973 2.90878 2.11258 2.09281 2.08249 2.10039 2.10106 2.08372 2.08251 2.10036 2.10103 2.08372 2.10182 2.09090 2.09095 2.10174 1.91607 1.91624 1.93211 1.97364 1.97933 1.93210 1.97379 1.97951 2.12637 2.02553 2.07899 2.12645 2.02572 2.07935 2.14962 2.06681 2.06675 1.91141 1.93743 1.90801 1.91090 1.91846 1.87739 1.90682 1.90629 1.95348 1.91043 1.89956 1.88687 1.91148 1.90770 1.93753 1.91872 1.91076 1.87740 1.90675 1.95343 1.90631 1.89984 1.91027 1.88685 1.94045 1.84083 1.91252 1.93974 1.91445 1.91459 1.94218 1.91628 1.84202 1.90831 1.93914 1.91505 1.94048 1.84076 1.91266 1.93967 1.91446 1.91455 1.94234 1.91633 1.84191 1.90822 1.93917 1.91501 1.93852 1.98072 1.87640 1.85573 1.91265 1.89923 1.93860 1.87644 1.98063 1.91262 1.85558 1.89939 2.17233 2.15560 1.95437 2.17229 2.15559 1.95441 1.01089 3.11519 -1.10831 -1.01480 1.10034 -3.12006 1.01035 3.11454 -1.10898 -1.01439 1.10077 -3.11970 1.00958 -1.10247 3.11243 -3.03064 1.14049 -0.92779 -1.00965 -3.09884 1.09547 3.03366 0.94446 -1.14442 1.29764 -0.79197 -2.89317 -2.76724 1.42633 -0.67487 1.00976 3.11279 -1.10223 -3.03010 -0.92708 1.14109 -1.00980 1.09559 -3.09877 3.03316 -1.14463 0.94419 1.29965 -2.89113 -0.78976 -2.76497 -0.67256 1.42880 -1.86111 0.30151 2.35141 0.93536 3.09798 -1.13530 0.01021 -3.08745 -2.77606 0.40947 -1.86596 2.34649 0.29650 0.93260 -1.13814 3.09506 0.01278 -3.08449 -2.77560 0.41031 0.53282 -2.65222 -2.61088 0.48727 0.52784 -2.65758 -2.61165 0.48612 -1.00825 -3.05315 1.10982 1.11979 -0.92511 -3.04532 -3.10472 1.13357 -0.98665 1.01569 -1.10411 3.06280 3.10234 0.98254 -1.13374 -1.12205 3.04134 0.92505 -1.00803 -3.05282 1.11025 -3.10434 1.13406 -0.98606 1.12010 -0.92469 -3.04481 1.01556 -1.10434 3.06265 -1.12226 3.04102 0.92483 3.10209 0.98218 -1.13401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000007 0.003230 0.000749 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.185913e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 14 15 16 17 20 21 10 11 18 12 13 19 18 20 42 19 21 43 20 21 44 14 22 23 15 24 25 16 26 27 17 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.4751 1.4706 1.4751 1.4706 1.2578 1.2578 1.4896 1.4859 1.4784 1.4897 1.4859 1.4783 1.4661 1.3966 1.0228 1.4661 1.3966 1.0228 1.4285 1.4285 1.0224 1.5355 1.1164 1.1043 1.5393 1.1075 1.118 1.5355 1.1043 1.1164 1.5392 1.1179 1.1075 1.102 1.1115 1.1118 1.1027 1.102 1.1115 1.1118 1.1027 1.1122 1.1065 1.1065 1.1122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 14 16 10 10 11 12 12 13 18 18 20 19 19 21 20 20 21 5 5 5 14 14 22 5 5 5 15 15 24 6 6 6 16 16 26 6 6 6 17 17 28 1 1 1 10 10 30 1 1 1 11 11 32 2 2 2 12 12 34 2 2 2 13 13 36 5 5 5 7 7 38 6 6 6 8 8 40 3 3 7 4 4 8 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 15 17 11 18 18 13 19 19 20 42 42 21 43 43 21 44 44 14 22 23 22 23 23 15 24 25 24 25 25 16 26 27 26 27 27 17 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 7 38 39 38 39 39 8 40 41 40 41 41 7 9 9 8 9 9 109.7806 109.7903 110.7024 113.0768 113.4053 110.7002 113.0897 113.4118 121.8327 116.0561 119.119 121.8394 116.0693 119.1392 123.1593 118.4235 118.4171 109.5166 111.0062 109.3175 109.4866 109.9208 107.5678 109.2556 109.2229 111.9256 109.4601 108.8343 108.1085 109.5214 109.3035 111.0119 109.9336 109.4781 107.5671 109.2522 111.9225 109.2233 108.8509 109.4502 108.1077 111.1796 105.4725 109.58 111.1378 109.6908 109.6971 111.2783 109.7957 105.54 109.338 111.1048 109.7235 111.1831 105.4683 109.5877 111.1336 109.6903 109.6948 111.2867 109.7987 105.5338 109.3334 111.1062 109.7216 111.0678 113.4828 107.5131 106.3201 109.5959 108.8171 111.0836 107.5077 113.4804 109.5833 106.3169 108.8244 124.4641 123.5063 111.9789 124.4621 123.506 111.9807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 15 15 15 14 14 14 17 17 17 16 16 16 11 11 11 18 18 18 10 10 10 18 18 18 10 10 10 11 11 11 13 13 13 19 19 19 12 12 12 19 19 19 12 12 12 13 13 13 20 20 20 42 42 42 18 18 42 42 21 21 21 43 43 43 19 19 43 43 21 21 44 44 20 20 44 44 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 1 1 1 1 1 1 2 2 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 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 18 18 18 18 18 18 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 19 19 18 18 18 18 18 18 20 20 20 20 19 19 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 10 30 31 11 32 33 12 34 35 13 36 37 14 22 23 14 22 23 15 24 25 15 24 25 7 38 39 7 38 39 16 26 27 16 26 27 17 28 29 17 28 29 8 40 41 8 40 41 5 38 39 5 38 39 3 9 3 9 6 40 41 6 40 41 4 9 4 9 3 7 3 7 4 8 4 8 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 2 36 37 2 36 37 2 36 57.9238 178.4898 -63.4989 -58.1452 63.0437 -178.7675 57.8921 178.4525 -63.5374 -58.1232 63.0675 -178.748 57.8403 -63.1718 178.3246 -173.6533 65.3346 -53.169 -57.8429 -177.5479 62.77 173.8286 54.1236 -65.5585 74.3157 -45.3993 -165.7878 -158.5897 81.6952 -38.6933 57.8482 178.3426 -63.16 -173.6276 -53.1332 65.3641 -57.8526 62.7768 -177.5437 173.7976 -65.5729 54.1065 74.4443 -165.6687 -45.2763 -158.4472 -38.5603 81.8321 -106.6212 17.2784 134.7296 53.6197 177.5193 -65.0295 0.5907 -176.8918 -159.0659 23.4516 -106.9501 134.4055 16.9541 53.4224 -65.2219 177.3266 0.7466 -176.7227 -159.0442 23.4866 30.5359 -151.9534 -149.5869 27.9238 30.256 -152.2464 -149.6212 27.8764 -57.7703 -174.9346 63.5876 64.1576 -53.0067 -174.4845 -177.8867 64.949 -56.5287 58.1922 -63.264 175.4824 177.7509 56.2946 -64.959 -64.2914 174.2523 52.9987 -57.7554 -174.9141 63.6142 -177.8654 64.9759 -56.4958 64.1771 -52.9815 -174.4533 58.1883 -63.274 175.477 -64.2999 174.2377 52.9887 177.7395 56.2771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1594999999998 AuxInfo=1/0/N:10,11,12,13,14,15,16,17,18,19,20,21,7,8,9,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:11.3,12.3,18.1,19.1/rA:44OOO1O1NNNNNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s5;s6;s6;s1s10;s1s11;s2s12;s2s13;s5s7;s6s8;s3s7s9;s4s8s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.221883 0.000000 5.672359 6.987986 0.000000 6.988597 5.672191 2.938530 0.000000 2.846536 10.354049 3.445308 5.331980 0.000000 10.354415 2.846531 5.331539 3.445298 8.380019 0.000000 5.201033 8.720115 2.328100 4.198147 2.416580 6.619413 0.000000 8.720472 5.201053 4.197791 2.328109 6.619545 2.416614 4.771674 0.000000 6.724465 6.724744 2.327389 2.327386 4.343855 4.344074 2.388415 2.388410 0.000000 2.447776 9.932052 3.253690 4.981948 1.498546 8.178434 3.282807 6.711357 4.650756 0.000000 2.450865 11.830106 4.876858 6.810240 1.496933 9.865467 3.637951 8.048471 5.752343 2.461928 0.000000 9.932285 2.447775 4.981488 3.253504 8.178309 1.498538 6.711163 3.282727 4.650903 7.727543 9.672016 0.000000 11.830519 2.450859 6.809783 4.876826 9.865488 1.496931 8.048355 3.638054 5.752601 9.672146 11.347132 2.461886 0.000000 1.444478 10.854559 4.554725 5.627970 2.461066 9.013194 4.482167 7.488635 5.630866 1.535036 2.878244 8.544459 10.480109 0.000000 1.440092 12.572561 5.796841 7.256780 2.458229 10.530410 4.741890 8.677408 6.547287 2.871755 1.539496 10.293844 12.005375 2.397491 0.000000 10.854443 1.444482 5.627345 4.554507 9.012750 2.461050 7.488237 4.482120 5.631107 8.544149 10.479625 1.535036 2.878228 9.499976 11.230590 0.000000 12.572678 1.440090 7.256198 5.796758 10.530157 2.458208 8.677111 4.741971 6.547617 10.293723 12.005067 2.871736 1.539497 11.230820 12.779533 2.397490 0.000000 4.272302 9.674913 2.790106 5.183178 1.493850 7.803547 1.495416 6.129040 3.750171 2.482125 2.491286 7.683704 9.264542 3.811547 3.817747 8.353725 9.791466 0.000000 9.675637 4.272302 5.182947 2.790241 7.803894 1.493854 6.129140 1.495409 3.750239 7.684156 9.264893 2.482128 2.491260 8.354491 9.792088 3.811541 3.817717 7.404673 0.000000 5.682998 7.381252 1.212128 2.913180 3.184395 5.343188 1.424262 3.717746 1.437668 3.451919 4.618045 5.318789 6.808185 4.652462 5.550894 6.124171 7.422363 2.475410 4.947265 0.000000 7.381559 5.682994 2.913038 1.212121 5.343383 3.184441 3.717931 1.424231 1.437712 5.319018 6.808368 3.451845 4.618106 6.124505 7.422633 4.652414 5.550953 4.947329 2.475456 2.517994 0.000000 2.761227 10.180489 3.568503 5.652072 2.183038 8.681997 3.885904 7.419323 5.352355 1.111613 2.778173 8.104590 10.169663 2.180524 3.325878 8.755572 10.649487 2.813612 8.351629 4.028075 6.015533 0.000000 3.412012 8.849513 2.397333 3.925994 2.136352 7.114159 3.027105 5.766074 3.860252 1.115575 3.423044 6.624444 8.603664 2.188398 3.870105 7.469478 9.227694 2.677712 6.657254 2.743142 4.350048 1.787616 0.000000 3.404057 12.238797 5.347732 7.256526 2.133337 10.161878 3.667962 8.208271 5.893853 3.419892 1.110099 10.118814 11.615593 3.867697 2.181629 10.931853 12.296212 2.700516 9.519860 4.881205 7.081556 3.793879 4.251999 0.000000 2.757241 12.159677 5.183378 7.416817 2.182560 10.390847 4.214453 8.728665 6.398214 2.775489 1.111662 10.094018 11.879396 3.325562 2.180585 10.773578 12.420894 2.826510 9.921287 5.129975 7.451655 2.630084 3.792649 1.793307 0.000000 8.849655 3.412019 3.925575 2.397082 7.114000 2.136368 5.765893 3.026981 3.860367 6.624402 8.603506 1.115581 3.423031 7.469692 9.227734 2.188403 3.870114 6.656822 2.677732 4.349833 2.743029 6.989215 5.521988 9.088836 9.005359 0.000000 10.180959 2.761214 5.651723 3.568294 8.682051 2.183033 7.419241 3.885804 5.352408 8.104762 10.169743 1.111612 2.778087 8.756091 10.649840 2.180527 3.325831 8.351331 2.813624 6.015367 4.027955 8.508128 6.989390 10.680545 10.618549 1.787605 0.000000 12.160218 2.757200 7.416363 5.183267 10.390951 2.182554 8.728591 4.214513 6.398355 10.094210 11.879510 2.775386 1.111661 10.774161 12.421339 3.325490 2.180587 9.920998 2.826498 7.451463 5.129954 10.618522 9.005544 12.203334 12.439477 3.792556 2.629917 0.000000 12.239304 3.404052 7.256139 5.347790 10.162009 2.133336 8.208245 3.668148 5.894181 10.119043 11.615698 3.419859 1.110093 10.932425 12.296624 3.867698 2.181631 9.519629 2.700466 7.081445 4.881348 10.680569 9.089084 11.785155 12.203317 4.252007 3.793785 1.793310 0.000000 1.997477 10.909895 4.996895 5.909874 3.438879 9.263818 5.344594 7.964777 6.275440 2.204196 3.834780 8.635006 10.706038 1.104235 3.283545 9.549272 11.411274 4.666795 8.677010 5.306331 6.581721 2.475786 2.623419 4.879586 4.075744 7.568635 8.745017 10.923951 11.250972 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3.605523 7.203579 5.148272 1.116402 2.746534 8.408590 10.374455 2.178957 3.309017 9.446187 11.207134 2.801860 8.271829 3.861550 5.842478 0.000000 3.435209 9.845251 2.915779 4.133322 2.127654 7.742400 2.718523 5.812109 3.844794 1.104317 3.402861 7.382823 9.102841 2.175507 3.863049 8.602142 10.096209 2.676372 6.852834 2.851915 4.448396 1.791678 0.000000 3.433797 12.936160 5.510202 7.732974 2.125569 10.750953 3.899174 8.565014 6.231239 3.405551 1.107476 10.573542 12.198559 3.866537 2.175278 11.584155 13.062334 2.685932 9.926430 5.131703 7.475844 3.760915 4.234610 0.000000 2.768271 12.627699 5.073833 7.530811 2.167568 10.707884 4.227431 8.730364 6.427747 2.756726 1.117962 10.287009 12.168942 3.313402 2.174952 11.230766 12.951461 2.820479 10.003914 5.111083 7.503506 2.583297 3.766936 1.801665 0.000000 9.846141 3.435352 4.150803 2.924064 7.752326 2.127498 5.825940 2.720555 3.853669 7.385406 9.114406 1.104332 3.402729 8.600141 10.102863 2.175670 3.863040 6.869308 2.676104 4.462567 2.859335 7.399689 6.453033 9.544042 9.223328 0.000000 10.779215 2.774148 5.542241 3.520336 8.978752 2.158262 7.214845 3.608164 5.156334 8.407432 10.381093 1.116419 2.746488 9.438816 11.207747 2.178847 3.308937 8.285112 2.802386 5.854823 3.869034 8.446334 7.396800 10.906258 10.520193 1.791696 0.000000 12.612274 2.768703 7.541405 5.078561 10.704185 2.167491 8.733681 4.227808 6.430204 10.276486 12.166488 2.756673 1.117938 11.212757 12.941738 3.313593 2.175099 10.009121 2.820589 7.509395 5.113975 10.512140 9.210919 12.580604 12.470440 3.766737 2.583229 0.000000 12.919718 3.433784 7.740644 5.511956 10.744843 2.125552 8.564988 3.898036 6.230588 10.560647 12.194489 3.405523 1.107472 11.564559 13.051459 3.866629 2.175096 9.928766 2.685871 7.478664 5.131980 10.895956 9.528652 12.456029 12.579139 4.234454 3.760926 1.801633 0.000000 2.063412 11.944155 5.322426 6.222320 3.436656 9.969849 5.115450 8.156315 6.351731 2.189210 3.856489 9.523152 11.238702 1.102008 3.334613 10.757315 12.281171 4.649446 9.029700 5.412241 6.790391 2.485324 2.561835 4.897256 4.096544 8.661450 9.333657 11.177978 11.696060 0.000000 2.123727 12.074835 5.352934 6.119199 2.748860 9.782441 4.388106 7.691974 5.786770 2.177916 3.293978 9.595789 11.060246 1.111483 2.686749 10.913795 12.203641 4.087165 8.685726 5.020280 6.425624 3.099174 2.490325 4.088807 4.004636 8.746727 9.530818 11.092103 11.357195 1.809832 0.000000 2.122815 13.668653 6.429843 7.896703 2.737211 11.318486 4.871304 9.066545 6.888187 3.283020 2.176950 11.201127 12.679330 2.685135 1.111838 12.416409 13.745737 4.079618 10.271276 5.979173 7.893615 3.995036 4.080755 2.481400 3.094317 10.261736 11.327176 12.879167 12.903078 3.671601 2.480990 0.000000 2.060919 14.526750 7.038800 8.954718 3.433713 12.385831 5.808369 10.244026 7.979757 3.855588 2.192632 12.096025 13.795866 3.336918 1.102654 13.196965 14.748279 4.653079 11.471665 6.852098 9.008333 4.097812 4.895998 2.560014 2.478920 11.091639 12.226394 14.008570 14.116363 4.113395 3.672162 1.810944 0.000000 11.952803 2.063362 6.245731 5.332675 9.987115 3.436670 8.174507 5.117162 6.361383 9.533444 11.258943 2.189149 3.856449 10.762153 12.295711 1.102014 3.334705 9.053466 4.649516 6.808157 5.420009 9.345960 8.668290 11.719982 11.200688 2.562139 2.484968 4.096487 4.897219 10.703206 11.036947 12.572129 13.227504 0.000000 12.081220 2.123815 6.138823 5.360064 9.796624 2.749151 7.706758 4.388532 5.793404 9.602384 11.078216 2.177886 3.294515 10.915682 12.216219 1.111468 2.687381 8.706282 4.087209 6.440084 5.025596 9.539199 8.749173 11.379380 11.112450 2.490293 3.099064 4.005139 4.089346 11.034020 11.092820 12.403293 13.158320 1.809799 0.000000 13.665063 2.122870 7.911287 6.434480 11.323577 2.737090 9.074002 4.870192 6.890503 11.198913 12.688101 3.283123 2.176826 12.408390 13.748205 2.685582 1.111821 10.283775 4.079233 7.902443 5.981635 11.327686 10.255659 12.916160 12.891004 4.080931 3.995093 3.094339 2.480996 12.559517 12.392497 13.764027 14.750679 3.672110 2.482029 0.000000 14.518882 2.060869 8.969419 7.044391 12.388337 3.433624 10.250621 5.807947 7.982541 12.091477 13.801233 3.855481 2.192600 13.185301 14.746399 3.336987 1.102657 11.482552 4.653031 9.016981 6.855215 12.225021 11.083951 14.125853 14.017301 4.895943 4.097633 2.479081 2.559919 13.211136 13.143528 14.745957 15.779171 4.113315 3.672728 1.810911 0.000000 4.640946 9.871208 2.426063 5.252276 2.175569 8.006836 2.074314 6.158779 3.929413 2.689393 2.967761 7.590779 9.488069 4.164307 4.347813 8.462161 10.173585 1.112235 7.460670 2.540654 5.026422 2.566915 2.874322 3.324639 2.890090 6.508995 7.964870 9.890042 9.921831 4.827160 4.670593 4.832029 5.098851 8.501064 8.269775 10.055451 11.256325 0.000000 4.803423 10.912391 3.778584 6.189996 2.096273 8.780640 2.112261 6.675942 4.369837 3.395912 2.548424 8.636215 10.244290 4.564610 3.984744 9.555493 11.008455 1.106464 8.092680 3.295416 5.711034 3.701462 3.727925 2.285130 2.914243 7.602317 9.108483 10.734311 10.503734 5.498031 4.772811 4.194954 4.667279 9.753487 9.253860 10.782156 12.087915 1.804222 0.000000 10.891075 4.802941 6.191880 3.776633 8.769295 2.096158 6.672304 2.112186 4.368018 8.618130 10.234247 3.395752 2.547574 9.531561 10.992436 4.564515 3.984040 8.089482 1.106481 5.710021 3.293885 9.092104 7.582253 10.497790 10.725828 3.727865 3.701037 2.912778 2.284386 9.725496 9.228322 10.764939 12.072835 5.497804 4.773298 4.194483 4.666418 8.241403 8.692502 0.000000 9.848971 4.641555 5.253076 2.424879 7.995329 2.175455 6.156011 2.074317 3.928744 7.572420 9.476826 2.688749 2.968850 8.438052 10.156649 4.163960 4.348526 7.457211 1.112200 5.025505 2.539953 7.947390 6.489399 9.914515 9.879593 2.872415 2.566991 2.891664 3.325975 8.472612 8.245175 10.038085 11.239792 4.826547 4.670001 4.832287 5.099992 7.487474 8.240701 1.804289 0.000000 5.349879 9.551081 3.224362 4.376925 2.688935 7.052005 1.022820 4.714593 2.506291 3.445080 3.961688 7.182003 8.437089 4.483657 4.884392 8.351836 9.436745 2.124332 6.090456 2.094526 3.798690 4.205441 3.070961 4.006066 4.673545 6.290007 7.582403 8.854471 8.574393 5.299070 4.248345 4.672237 5.872545 8.741780 8.184490 9.311821 10.457668 2.984440 2.519899 6.550802 6.190862 0.000000 9.544070 5.348516 4.380425 3.224457 7.050884 2.688152 4.716829 1.022811 2.506718 7.174251 8.438270 3.445337 3.960311 8.341766 9.434709 4.482904 4.882291 6.094195 2.124546 3.801145 2.094707 7.574571 6.279373 8.579572 8.855841 3.071765 4.206499 4.672809 4.004162 8.728055 8.174389 9.309949 10.456816 5.298923 4.246954 4.669380 5.870442 6.195926 6.558219 2.521121 2.984471 4.749584 0.000000 7.462874 7.465822 3.216276 3.216298 4.857375 4.858303 2.524134 2.523831 1.022448 5.232035 6.210177 5.237028 6.209576 6.378595 7.190115 6.383351 7.190174 3.968624 3.967962 2.115765 2.115655 5.795900 4.485955 6.285030 6.751224 4.492772 5.801862 6.751408 6.281919 6.958341 6.160012 7.011732 8.198359 6.965096 6.163808 7.010748 8.197857 4.350167 4.385723 4.383326 4.349627 2.384977 2.385064 0.000000 0.9978492 0.0804231 0.0803745 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= 237 237 237 237 237 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 11348 LenP2D= 35144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.30D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 234 234 234 234 234 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1043.98149485544 -1044.07837706064 -0.096882205197 -1044.17692892166 -0.098551861026 -1043.60596739537 0.570961526291 -1044.33060086156 -0.724633466188 -1044.37320349139 -0.042602629834 -1044.37486203103 -0.001658539640 -1044.37494904409 -0.000087013056 -1044.37497683105 -0.000027786963 -1044.37492676012 0.000050070930 -1044.37492626262 0.000000497505 -1044.37492710686 -0.000000844239 -1044.37492719844 -0.000000091587 -1044.37492722096 -0.000000022521 -1044.37492722178 -0.000000000813 -1044.37492722187 -0.000000000092 -1044.37492722188 -0.000000000009 -1044.37492722 17 1.039917630493e+03 -5.888301608244e+03 2.080697904905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.89644220e-03 2.50955192e+00 -2.80063843e-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 40 41 42 43 44 8 8 8 8 7 7 7 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 1 1 1 0.013805609 -0.014083430 0.001616252 -0.013870759 -0.014091860 -0.001337682 -0.007632119 -0.061917025 -0.022139596 0.007368216 -0.061438145 0.023520172 0.006722971 -0.002846258 -0.018489530 -0.006730412 -0.002334777 0.018592322 -0.007163383 -0.013856108 -0.000133118 0.007098383 -0.013918045 0.000462858 -0.000006486 0.002287187 -0.000029973 -0.013060120 0.002229518 0.010481438 -0.001551768 0.006692850 0.005848282 0.013070752 0.001897972 -0.010562887 0.001577470 0.006543227 -0.006007035 -0.003283200 -0.010206188 -0.002412295 0.009291931 0.001314636 -0.005825800 0.003257803 -0.010164761 0.002640419 -0.009297781 0.001526657 0.005822994 -0.003502932 0.011608627 0.005388884 0.003572171 0.011508929 -0.005653853 0.003093822 0.066839894 0.014718623 -0.002813048 0.066505303 -0.016226702 0.003206898 0.000468952 -0.002292974 0.007826177 0.000754456 -0.000546370 -0.000704909 -0.001537156 0.000650985 0.000539133 -0.003047137 -0.001072330 -0.007826270 0.000793271 0.000532706 -0.003213860 0.000542852 0.002277647 -0.000539152 -0.003039681 0.001136203 0.000693256 -0.001543749 -0.000612717 -0.007563097 0.001233495 0.000517227 -0.005866945 0.002296922 0.001686871 -0.001524102 0.006697495 0.000629944 -0.000055841 0.007510053 -0.001138177 0.007568139 0.001188773 -0.000549986 0.005864362 0.002251025 -0.001728347 0.001568362 0.006666366 -0.000768995 0.000082972 0.007533932 0.000967754 0.000068333 0.005010230 0.007192239 0.000743438 -0.006228064 0.006000367 -0.000758424 -0.006370312 -0.005841711 -0.000052095 0.004827779 -0.007304885 -0.001145536 0.000093429 -0.000818745 0.001143411 0.000115858 0.000807607 -0.000001372 -0.000316990 0.000001914 0.066839894 0.013113833 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1044.39809388101 -1044.39810650814 -0.000012627134 -1044.39810647961 0.000000028531 -1044.39810654436 -0.000000064751 -1044.39810655004 -0.000000005674 -1044.39810655319 -0.000000003156 -1044.39810655341 -0.000000000215 -1044.39810655339 0.000000000014 -1044.39810655338 0.000000000010 -1044.39810655 9 1.039578779398e+03 -5.822094079458e+03 2.047606960743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.756989 -18.756910 -18.741010 -18.740982 -14.044185 -14.034291 -14.034250 -14.001500 -14.001424 -10.040051 -10.040045 -9.965068 -9.965055 -9.940797 -9.940742 -9.936225 -9.936134 -9.928665 -9.928610 -9.917749 -9.917617 -0.980378 -0.958080 -0.930591 -0.930527 -0.876663 -0.872391 -0.854214 -0.827109 -0.812175 -0.699096 -0.698940 -0.679050 -0.659460 -0.611796 -0.588631 -0.587971 -0.585398 -0.559841 -0.543064 -0.532485 -0.521111 -0.504484 -0.499629 -0.464523 -0.461161 -0.444043 -0.434557 -0.420497 -0.420416 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0.97543 0.85548 1.29511 1.03270 1.05207 0.43004 0.24248 0.36090 1.13252 0.85917 0.97543 0.85538 1.29477 1.03325 1.05188 0.43015 0.24548 0.35813 1.15942 0.83088 0.83276 0.73534 0.89543 1.05293 1.06091 0.05209 0.21412 0.26580 1.15942 0.83088 0.83272 0.73528 0.89538 1.04619 1.06780 0.05211 0.20616 0.27392 1.15917 0.83116 0.82466 0.70165 0.96619 1.05228 1.09306 0.12296 0.28334 0.34854 1.15917 0.83116 0.82462 0.70169 0.96675 1.05687 1.08801 0.12390 0.29022 0.34097 1.15914 0.83118 0.82034 0.72413 1.01559 0.96734 1.14134 0.25758 0.16604 0.43261 1.17431 0.81419 0.73375 0.61497 0.93038 0.81666 0.89391 0.13980 0.10194 0.12343 1.17433 0.81423 0.73381 0.60969 0.79768 0.94378 0.89393 0.04001 0.21132 0.13212 1.17431 0.81419 0.73376 0.61493 0.93054 0.81373 0.89665 0.13939 0.09857 0.12732 1.17433 0.81423 0.73382 0.60967 0.79801 0.94351 0.89389 0.03978 0.21041 0.13325 1.17441 0.81415 0.74469 0.61441 0.72256 0.97155 0.89210 0.04744 0.20756 0.12723 1.17441 0.81415 0.74460 0.60952 0.92918 0.77443 0.88219 0.16164 0.09694 0.12265 1.17441 0.81415 0.74470 0.61432 0.72316 0.97132 0.89174 0.04745 0.20716 0.12754 1.17441 0.81415 0.74460 0.60950 0.92966 0.76988 0.88628 0.16159 0.09421 0.12540 1.17435 0.81426 0.73827 0.63972 0.79791 0.95363 0.85994 0.02871 0.21050 0.10948 1.17435 0.81426 0.73827 0.63980 0.79737 0.95380 0.86033 0.02805 0.20943 0.11081 1.17450 0.81439 0.79253 0.13799 0.84260 0.84623 0.79496 0.09720 0.06538 0.14684 1.17450 0.81439 0.79254 0.13777 0.84253 0.84487 0.79638 0.09712 0.06732 0.14498 0.50926 0.28357 0.51231 0.24606 0.51370 0.27997 0.50976 0.28878 0.51230 0.24624 0.50927 0.28363 0.50977 0.28876 0.51370 0.27993 0.51528 0.26304 0.51233 0.29840 0.51211 0.29791 0.51570 0.27006 0.51528 0.26308 0.51234 0.29837 0.51212 0.29789 0.51570 0.27006 0.50719 0.24966 0.51631 0.26674 0.51632 0.26681 0.50720 0.24959 0.49278 0.20785 0.49275 0.20785 0.49272 0.20323 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 40 41 42 43 44 O O O O N N N 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 H H H -0.247410 -0.247429 -0.235896 -0.236168 -0.099673 -0.099854 -0.383012 -0.383340 -0.515302 -0.343362 -0.350886 -0.343395 -0.350904 -0.316083 -0.309715 -0.315948 -0.309688 -0.326770 -0.326461 0.287387 0.287601 0.207166 0.241628 0.206331 0.201461 0.241462 0.207105 0.201465 0.206365 0.221679 0.189265 0.189974 0.214234 0.221639 0.189296 0.189991 0.214236 0.243149 0.216943 0.216873 0.243216 0.299370 0.299406 0.304054 0.00000 3.51049062e-03 3.01337675e+00 -3.21558500e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0089 7.6592 -0.0817 7.6597 -132.6635 -118.2591 -126.2626 -0.0886 -14.7738 -0.0418 -6.9351 7.4693 -0.5342 -0.0886 -14.7738 -0.0418 1.9008 -51.5325 -0.1718 -0.8275 142.1583 -2.1153 -0.5392 -23.5850 -0.3695 -0.3563 -16561.4410 -729.0212 -798.7879 2.3972 -986.8971 11.7569 0.3609 -107.5358 0.8375 -2833.3611 -2702.7572 -260.8569 5.0659 -46.6324 4.2429 0 -1044.3981066 1.742E-9 9.008E-6 -5.1560924,5.5532581,-0.3971657,-0.065891,-10.9839885,-0.0311137 C01 [X(C12H23N5O4)] 0.0035105 3.0133767 -0.0321559 @ -0.000005238 0.000013820 0.000004954 0.000007901 0.000014835 -0.000009497 -0.000002153 0.000004119 0.000001365 0.000004783 -0.000009779 0.000003189 0.000018538 0.000016145 0.000003718 0.000010700 0.000007650 -0.000002285 0.000017535 0.000035007 0.000005294 -0.000018227 0.000011211 -0.000009305 -0.000013710 -0.000026424 0.000016620 -0.000000510 -0.000008148 0.000007972 -0.000008881 -0.000003093 -0.000004510 -0.000005618 0.000003360 0.000003325 0.000014288 -0.000000083 0.000000643 -0.000005364 -0.000003033 0.000009007 -0.000002025 -0.000005341 0.000021456 0.000004638 0.000003162 -0.000013599 0.000001442 -0.000003766 -0.000019204 0.000005701 -0.000020599 -0.000004724 -0.000020922 -0.000009758 0.000008721 -0.000020162 -0.000004774 0.000004483 0.000020443 0.000001325 -0.000027146 -0.000002864 0.000000602 0.000004708 0.000003862 -0.000009777 0.000003609 0.000000514 0.000001266 0.000010601 -0.000001250 0.000002460 0.000006675 0.000005314 0.000000799 -0.000005269 0.000000648 -0.000001611 -0.000005950 -0.000000185 0.000001297 -0.000008332 0.000000100 -0.000001814 -0.000006111 0.000001758 -0.000003414 0.000001568 -0.000000188 -0.000004368 0.000000944 -0.000002187 -0.000006266 0.000009054 0.000000664 -0.000002506 0.000006976 -0.000002228 0.000001839 -0.000007519 -0.000000705 0.000002217 -0.000004093 0.000002177 -0.000001959 -0.000006687 -0.000000936 -0.000001204 -0.000007658 0.000004644 -0.000000431 -0.000005441 -0.000003640 0.000005223 0.000015924 -0.000005440 0.000001511 -0.000000889 0.000000271 -0.000001691 -0.000005268 0.000000208 -0.000001411 0.000007341 -0.000005771 0.000003400 -0.000001867 0.000002075 0.000000002 -0.000002792 278.1594999999998 AuxInfo=1/0/N:10,11,12,13,14,15,16,17,18,19,20,21,7,8,9,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:11.3,12.3,18.1,19.1/rA:44OOO1O1NNNNNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s5;s6;s6;s1s10;s1s11;s2s12;s2s13;s5s7;s6s8;s3s7s9;s4s8s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000271896 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C12H23N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1594999999998 0 1 AuxInfo=1/0/N:10,11,12,13,14,15,16,17,18,19,20,21,7,8,9,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:11.3,12.3,18.1,19.1/rA:44OOO1O1NNNNNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s5;s6;s6;s1s10;s1s11;s2s12;s2s13;s5s7;s6s8;s3s7s9;s4s8s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2649.inp" -scrdir="/scratch/" chk=000271896-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 000271896 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 16 16 16 16 14 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 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 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| 0.000223 0.000064 0.077102 0.026118 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.261393e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1690.5102231161 256 596 256 81 81 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 44 44 44 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 0 0 0 0 0 278.1594999999998 AuxInfo=1/0/N:10,11,12,13,14,15,16,17,18,19,20,21,7,8,9,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:11.3,12.3,18.1,19.1/rA:44OOO1O1NNNNNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s5;s6;s6;s1s10;s1s11;s2s12;s2s13;s5s7;s6s8;s3s7s9;s4s8s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.244614 0.000000 6.008443 7.559755 0.000000 7.540825 6.016749 3.062624 0.000000 2.896258 11.181162 3.762183 5.731936 0.000000 11.171638 2.896268 5.742510 3.766162 8.992862 0.000000 5.216226 9.168510 2.349608 4.148987 2.427579 6.865405 0.000000 9.156360 5.216890 4.151416 2.349585 6.860212 2.427824 4.681219 0.000000 7.048114 7.054256 2.367756 2.367734 4.568470 4.571365 2.341927 2.341893 0.000000 2.484029 10.800811 3.551220 5.205357 1.489641 8.748073 3.072512 6.790202 4.686655 0.000000 2.484979 12.541384 5.020607 7.195251 1.485910 10.423699 3.733903 8.304759 5.987350 2.447845 0.000000 10.798370 2.484071 5.221836 3.559504 8.755290 1.489654 6.801744 3.074323 4.693931 8.357261 10.144407 0.000000 12.528902 2.485082 7.206043 5.024628 10.421701 1.485888 8.308455 3.733679 5.989222 10.135399 11.866314 2.447806 0.000000 1.475100 11.965324 4.998109 6.163209 2.470861 9.851634 4.368860 7.870703 5.888136 1.535513 2.876707 9.506089 11.173161 0.000000 1.470602 13.535093 6.115023 7.891403 2.466980 11.344146 4.849274 9.189778 6.952361 2.872129 1.539305 11.087682 12.741235 2.409738 0.000000 11.969184 1.475102 6.183462 5.006804 9.864341 2.470933 7.885370 4.369980 5.895778 9.511546 11.188815 1.535499 2.876835 10.740685 12.230135 0.000000 13.529114 1.470636 7.906259 6.120650 11.347939 2.466863 9.197233 4.848880 6.955555 11.084312 12.747964 2.872078 1.539246 12.220283 13.725522 2.409914 0.000000 4.310807 10.253617 2.889203 5.281923 1.478381 8.137591 1.466051 6.064205 3.730379 2.476096 2.477654 7.907951 9.603426 3.811093 3.812271 8.898534 10.411990 0.000000 10.236571 4.310951 5.285721 2.889352 8.130035 1.478315 6.063619 1.466135 3.730389 7.893532 9.597092 2.476237 2.477673 8.878936 10.400245 3.811164 3.812129 7.421028 0.000000 5.955080 7.844755 1.257757 2.966033 3.423897 5.651092 1.396635 3.649033 1.428509 3.539786 4.798542 5.458939 7.113450 4.909484 5.868463 6.548505 7.959784 2.501961 4.961187 0.000000 7.831688 5.960687 2.967085 1.257782 5.644335 3.426821 3.648010 1.396611 1.428463 5.446535 7.107476 3.546368 4.800858 6.533605 7.950637 4.915947 5.871788 4.959893 2.502094 2.512647 0.000000 2.774056 10.784284 3.510412 5.526065 2.158166 8.973041 3.605523 7.203579 5.148272 1.116402 2.746535 8.408589 10.374455 2.178958 3.309018 9.446187 11.207134 2.801860 8.271829 3.861550 5.842477 0.000000 3.435209 9.845250 2.915779 4.133322 2.127654 7.742399 2.718523 5.812109 3.844794 1.104317 3.402861 7.382822 9.102841 2.175508 3.863049 8.602141 10.096208 2.676372 6.852834 2.851915 4.448395 1.791678 0.000000 3.433797 12.936159 5.510201 7.732974 2.125569 10.750952 3.899174 8.565013 6.231238 3.405551 1.107476 10.573542 12.198559 3.866537 2.175278 11.584154 13.062333 2.685932 9.926430 5.131703 7.475844 3.760916 4.234610 0.000000 2.768271 12.627698 5.073833 7.530811 2.167568 10.707883 4.227431 8.730364 6.427748 2.756726 1.117962 10.287009 12.168943 3.313401 2.174952 11.230766 12.951462 2.820480 10.003914 5.111083 7.503506 2.583297 3.766936 1.801666 0.000000 9.846141 3.435352 4.150802 2.924063 7.752325 2.127498 5.825940 2.720555 3.853669 7.385405 9.114405 1.104332 3.402730 8.600141 10.102862 2.175671 3.863040 6.869307 2.676104 4.462566 2.859335 7.399688 6.453032 9.544041 9.223328 0.000000 10.779215 2.774147 5.542241 3.520336 8.978751 2.158261 7.214845 3.608163 5.156333 8.407432 10.381093 1.116418 2.746489 9.438816 11.207746 2.178847 3.308937 8.285112 2.802385 5.854823 3.869034 8.446333 7.396799 10.906258 10.520193 1.791695 0.000000 12.612274 2.768702 7.541405 5.078561 10.704185 2.167491 8.733681 4.227809 6.430204 10.276485 12.166488 2.756673 1.117938 11.212758 12.941738 3.313594 2.175099 10.009121 2.820588 7.509395 5.113975 10.512140 9.210919 12.580603 12.470440 3.766737 2.583230 0.000000 12.919718 3.433784 7.740644 5.511956 10.744842 2.125552 8.564988 3.898036 6.230587 10.560647 12.194489 3.405523 1.107471 11.564559 13.051458 3.866629 2.175095 9.928765 2.685871 7.478663 5.131980 10.895955 9.528652 12.456028 12.579139 4.234454 3.760926 1.801633 0.000000 2.063412 11.944154 5.322426 6.222321 3.436656 9.969848 5.115451 8.156315 6.351731 2.189210 3.856489 9.523152 11.238703 1.102009 3.334613 10.757315 12.281171 4.649447 9.029701 5.412241 6.790391 2.485324 2.561835 4.897256 4.096544 8.661450 9.333657 11.177978 11.696060 0.000000 2.123727 12.074834 5.352934 6.119199 2.748860 9.782440 4.388106 7.691974 5.786770 2.177916 3.293979 9.595788 11.060246 1.111483 2.686749 10.913795 12.203640 4.087166 8.685727 5.020281 6.425623 3.099175 2.490325 4.088806 4.004635 8.746727 9.530817 11.092103 11.357194 1.809833 0.000000 2.122814 13.668652 6.429842 7.896703 2.737211 11.318485 4.871304 9.066545 6.888186 3.283020 2.176950 11.201127 12.679329 2.685134 1.111838 12.416408 13.745737 4.079618 10.271276 5.979173 7.893615 3.995036 4.080755 2.481400 3.094317 10.261735 11.327175 12.879166 12.903077 3.671600 2.480990 0.000000 2.060919 14.526750 7.038799 8.954719 3.433713 12.385831 5.808369 10.244026 7.979757 3.855588 2.192632 12.096025 13.795866 3.336918 1.102655 13.196965 14.748279 4.653079 11.471666 6.852099 9.008332 4.097813 4.895998 2.560014 2.478919 11.091639 12.226394 14.008571 14.116363 4.113395 3.672162 1.810944 0.000000 11.952804 2.063362 6.245731 5.332674 9.987115 3.436670 8.174507 5.117162 6.361384 9.533443 11.258943 2.189150 3.856449 10.762153 12.295711 1.102015 3.334705 9.053466 4.649516 6.808157 5.420010 9.345960 8.668289 11.719982 11.200689 2.562139 2.484967 4.096488 4.897219 10.703206 11.036947 12.572129 13.227504 0.000000 12.081220 2.123815 6.138823 5.360063 9.796623 2.749152 7.706759 4.388532 5.793403 9.602383 11.078215 2.177886 3.294516 10.915683 12.216219 1.111468 2.687382 8.706282 4.087209 6.440084 5.025597 9.539199 8.749172 11.379380 11.112450 2.490294 3.099064 4.005139 4.089346 11.034020 11.092820 12.403292 13.158320 1.809799 0.000000 13.665063 2.122870 7.911287 6.434480 11.323576 2.737090 9.074003 4.870192 6.890503 11.198913 12.688101 3.283123 2.176826 12.408391 13.748205 2.685582 1.111822 10.283775 4.079233 7.902442 5.981636 11.327686 10.255659 12.916159 12.891004 4.080931 3.995093 3.094339 2.480996 12.559517 12.392497 13.764027 14.750679 3.672110 2.482030 0.000000 14.518882 2.060869 8.969419 7.044391 12.388337 3.433624 10.250621 5.807947 7.982541 12.091477 13.801234 3.855482 2.192600 13.185302 14.746399 3.336987 1.102657 11.482552 4.653030 9.016981 6.855215 12.225021 11.083951 14.125853 14.017301 4.895944 4.097633 2.479081 2.559919 13.211136 13.143528 14.745956 15.779171 4.113315 3.672729 1.810912 0.000000 4.640946 9.871208 2.426063 5.252276 2.175569 8.006836 2.074314 6.158779 3.929413 2.689393 2.967761 7.590779 9.488070 4.164307 4.347812 8.462161 10.173585 1.112234 7.460671 2.540655 5.026421 2.566915 2.874321 3.324639 2.890090 6.508995 7.964870 9.890043 9.921831 4.827160 4.670592 4.832029 5.098851 8.501064 8.269775 10.055452 11.256326 0.000000 4.803423 10.912391 3.778584 6.189996 2.096273 8.780640 2.112260 6.675942 4.369837 3.395913 2.548424 8.636216 10.244290 4.564611 3.984744 9.555493 11.008455 1.106464 8.092681 3.295417 5.711033 3.701463 3.727925 2.285130 2.914243 7.602317 9.108483 10.734312 10.503733 5.498031 4.772810 4.194953 4.667278 9.753488 9.253860 10.782156 12.087915 1.804222 0.000000 10.891075 4.802940 6.191881 3.776633 8.769295 2.096159 6.672305 2.112187 4.368019 8.618131 10.234247 3.395752 2.547575 9.531562 10.992436 4.564515 3.984039 8.089482 1.106481 5.710021 3.293886 9.092104 7.582253 10.497790 10.725828 3.727866 3.701037 2.912778 2.284385 9.725497 9.228323 10.764939 12.072836 5.497805 4.773298 4.194483 4.666418 8.241404 8.692502 0.000000 9.848971 4.641554 5.253076 2.424879 7.995329 2.175454 6.156011 2.074317 3.928744 7.572420 9.476826 2.688748 2.968850 8.438052 10.156649 4.163959 4.348525 7.457211 1.112199 5.025505 2.539953 7.947390 6.489399 9.914514 9.879593 2.872414 2.566991 2.891663 3.325975 8.472613 8.245175 10.038084 11.239792 4.826546 4.670001 4.832286 5.099991 7.487474 8.240701 1.804290 0.000000 5.349879 9.551081 3.224362 4.376925 2.688935 7.052005 1.022820 4.714594 2.506291 3.445080 3.961688 7.182003 8.437090 4.483657 4.884391 8.351837 9.436746 2.124332 6.090457 2.094527 3.798690 4.205442 3.070961 4.006065 4.673545 6.290007 7.582403 8.854471 8.574393 5.299070 4.248344 4.672236 5.872545 8.741780 8.184490 9.311822 10.457668 2.984440 2.519899 6.550802 6.190863 0.000000 9.544070 5.348515 4.380426 3.224457 7.050884 2.688152 4.716830 1.022811 2.506718 7.174251 8.438271 3.445337 3.960312 8.341767 9.434709 4.482904 4.882291 6.094196 2.124547 3.801145 2.094708 7.574571 6.279373 8.579572 8.855841 3.071765 4.206498 4.672809 4.004161 8.728055 8.174389 9.309949 10.456816 5.298923 4.246954 4.669379 5.870442 6.195927 6.558220 2.521121 2.984471 4.749585 0.000000 7.462875 7.465821 3.216277 3.216298 4.857376 4.858302 2.524134 2.523830 1.022447 5.232036 6.210177 5.237027 6.209576 6.378596 7.190115 6.383350 7.190173 3.968625 3.967962 2.115765 2.115655 5.795901 4.485955 6.285030 6.751224 4.492771 5.801861 6.751408 6.281918 6.958341 6.160013 7.011732 8.198359 6.965096 6.163808 7.010748 8.197857 4.350167 4.385724 4.383326 4.349627 2.384978 2.385063 0.000000 C12H23N5O4 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 0 0 0 0 0 278.1594999999998 AuxInfo=1/0/N:10,11,12,13,14,15,16,17,18,19,20,21,7,8,9,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:11.3,12.3,18.1,19.1/rA:44OOO1O1NNNNNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s5;s6;s6;s1s10;s1s11;s2s12;s2s13;s5s7;s6s8;s3s7s9;s4s8s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9978492 0.0804231 0.0803745 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= 14878 NPrTT= 75201 LenC2= 11348 LenP2D= 35144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.30D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 234 235 235 235 235 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1043.99234829063 -1044.06996001214 -0.077611721509 -1044.18565982173 -0.115699809584 -1043.50686275783 0.678797063902 -1044.35373237633 -0.846869618505 -1044.39549465963 -0.041762283297 -1044.39793990680 -0.002445247170 -1044.39803207297 -0.000092166178 -1044.39806330186 -0.000031228883 -1044.39796788295 0.000095418909 -1044.39796574762 0.000002135329 -1044.39796846805 -0.000002720431 -1044.39796846172 0.000000006334 -1044.39796847894 -0.000000017224 -1044.39796847964 -0.000000000694 -1044.39796847971 -0.000000000077 -1044.39796847976 -0.000000000050 -1044.39796848 17 1.039579328016e+03 -5.822094819392e+03 2.047607299780e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795770. IVT= 218746 IEndB= 218746 NGot= 939524096 MDV= 398215495 LenX= 398215495 LenY= 398149518 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= 32896 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549590062. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 2.11D+02 4.92D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 9.28D+01 2.00D+00. 132 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 2.42D-01 6.27D-02. 132 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 1.05D-04 1.30D-03. 74 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 9.16D-09 8.57D-06. 4 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 7.58D-13 1.13D-07. 1 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 3.42D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 607 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.132 -5.984 152.135 10.364 3.891 147.597 308.781 -9.931 287.604 17.274 29.108 253.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3250.100S 2018-03-15T08:32:12.000+01:00 -18.75698 -18.75690 -18.74101 -18.74098 -14.04419 -14.03428 -14.03425 -14.00149 -14.00141 -10.04005 -10.04005 -9.96506 -9.96505 -9.94079 -9.94074 -9.93622 -9.93613 -9.92866 -9.92860 -9.91775 -9.91761 -0.98037 -0.95808 -0.93059 -0.93053 -0.87666 -0.87239 -0.85421 -0.82711 -0.81217 -0.69909 -0.69894 -0.67905 -0.65946 -0.61179 -0.58863 -0.58797 -0.58540 -0.55984 -0.54306 -0.53248 -0.52111 -0.50448 -0.49963 -0.46452 -0.46116 -0.44404 -0.43455 -0.42050 -0.42042 -0.41873 -0.41814 -0.40836 -0.40458 -0.39138 -0.37822 -0.37446 -0.37332 -0.36753 -0.36377 -0.35976 -0.35220 -0.35206 -0.34618 -0.34369 -0.34157 -0.31535 -0.31521 -0.30841 -0.30778 -0.25665 -0.25645 -0.24318 -0.24239 -0.23056 -0.22121 -0.21787 -0.20295 -0.20259 -0.17886 -0.17756 -0.04266 0.00203 0.02992 0.05353 0.05407 0.06424 0.07972 0.08122 0.08749 0.09521 0.09564 0.09775 0.10487 0.10869 0.11857 0.12039 0.12059 0.12721 0.12968 0.13636 0.13650 0.14077 0.14898 0.15602 0.15704 0.16201 0.16507 0.16577 0.16749 0.18171 0.18477 0.18938 0.19161 0.19207 0.19831 0.20075 0.20105 0.20526 0.20790 0.21704 0.21722 0.22808 0.23435 0.24343 0.25215 0.26033 0.26239 0.26862 0.29319 0.29791 0.29824 0.31259 0.31383 0.31533 0.31727 0.31850 0.32972 0.33747 0.34505 0.35334 0.35672 0.35985 0.36493 0.36842 0.37081 0.37332 0.37866 0.38442 0.38690 0.39860 0.41341 0.42287 0.42864 0.44054 0.44085 0.45190 0.46334 0.47576 0.48368 0.50120 0.52334 0.53829 0.54830 0.55312 0.55462 0.58171 0.58917 0.60907 0.62718 0.66278 0.68148 0.68316 0.69778 0.71567 0.71861 0.74259 0.76202 0.78608 0.79681 0.80719 0.81376 0.81860 0.82885 0.83953 0.84789 0.85279 0.85768 0.87462 0.89575 0.90088 0.90144 0.91298 0.92400 0.92728 0.94158 0.94626 0.94808 0.96362 0.96867 1.00145 1.00765 1.03207 1.04979 1.05206 1.05837 1.06751 1.08143 1.08338 1.10538 1.11757 1.11838 1.12305 1.13480 1.13772 1.13877 1.16750 1.18361 1.18706 1.19046 1.19335 1.21380 1.25921 1.28731 1.38039 1.42106 1.46050 1.48140 1.48930 1.54933 1.56421 1.68623 1.70176 1.71987 1.73436 22.36435 22.40011 22.45830 22.45940 22.54385 22.54546 22.55451 22.55463 22.60872 22.60941 22.65579 22.65621 31.45440 31.46712 31.49769 31.52059 31.52264 41.52378 41.52391 41.55037 41.56187 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 40 41 42 43 44 O O O O N N N 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 H H H -0.247508 -0.247481 -0.235816 -0.236051 -0.099692 -0.099863 -0.383055 -0.383303 -0.515117 -0.343322 -0.350816 -0.343377 -0.350810 -0.315956 -0.309575 -0.315844 -0.309641 -0.326582 -0.326427 0.287138 0.287334 0.207093 0.241638 0.206330 0.201437 0.241464 0.207038 0.201436 0.206353 0.221656 0.189214 0.189914 0.214207 0.221625 0.189256 0.189965 0.214214 0.243089 0.216913 0.216863 0.243211 0.299381 0.299412 0.304056 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N N N N C C C C C C C C C C C C -0.247508 -0.247481 -0.235816 -0.236051 -0.099692 -0.099863 -0.083674 -0.083891 -0.211061 0.105410 0.056950 0.105125 0.056980 0.094914 0.094546 0.095037 0.094538 0.133419 0.133647 0.287138 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252.3777 269.8172 278.2237 319.5428 333.8108 337.0393 388.0943 392.1168 425.5019 427.0893 465.1493 466.4237 477.7518 506.8053 514.3180 552.3795 553.2742 600.7069 601.8812 653.3269 672.6613 708.8055 746.2984 764.6351 786.3698 804.6451 806.0033 838.5933 838.7080 880.8652 895.9323 932.1199 950.1456 992.1309 992.5893 1024.1823 1024.5814 1040.2362 1048.7451 1051.7006 1055.1409 1079.6222 1084.4602 1087.6197 1103.6528 1106.3733 1115.5037 1125.0286 1141.4757 1164.3995 1164.8932 1172.7176 1190.5989 1191.1819 1232.4267 1234.6059 1237.7405 1270.5688 1271.0246 1287.4891 1290.9297 1295.2942 1296.3322 1330.6054 1331.3453 1343.5506 1344.0634 1365.6278 1366.8656 1370.4729 1370.7874 1389.1633 1394.6939 1416.1678 1441.5953 1443.3455 1446.1590 1447.2943 1449.7566 1450.1021 1455.7318 1457.3158 1461.4393 1466.3260 1473.0955 1485.2970 1641.8920 1682.0144 2879.9205 2880.1466 2902.9429 2903.5617 2945.5644 2946.5711 2951.3486 2951.7729 2957.5300 2957.7328 3018.5176 3018.6058 3024.9312 3025.0931 3056.6332 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