Gaussian 09 GINC-KIMIK2154 CBGUSER 000005380 EM64L-G09RevD.01 14-Apr-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 274.1707999999998 0 1 AuxInfo=1/0/N:12,10,9,18,17,16,11,15,14,13,21,20,19,4,5,6,7,8,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.2,19.1,20.1/rA:36OO1O1NN2N2NN2CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;;s9;s1s9;s10;s4;;s13s14;s13;s14;s16s17;s1s2;s3s4s19;s5s6s14;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s4;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10708.inp" -scrdir="/scratch/" chk=000005380.chk nprocshared=12 mem=21GB #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 000005380 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 6 6 7 7 9 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 19 11 19 19 20 13 20 34 7 21 8 21 8 36 10 11 22 23 12 24 25 26 27 28 29 30 15 16 15 17 21 31 18 32 18 33 35 20 1.421 1.3506 1.2153 1.2195 1.4141 1.3785 1.0179 1.3404 1.3337 1.3273 1.3617 1.3403 1.0143 1.526 1.522 1.0973 1.0972 1.5203 1.0962 1.0963 1.0966 1.0965 1.0947 1.0947 1.0944 1.3856 1.3855 1.3948 1.3949 1.4363 1.0874 1.3949 1.0807 1.3949 1.0871 1.0862 1.4992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 13 20 7 8 5 5 8 6 10 10 10 11 11 22 9 9 9 12 12 24 1 1 1 9 9 26 10 10 10 28 28 29 4 4 15 15 15 17 13 13 14 13 13 18 14 14 18 16 16 17 1 1 2 3 3 4 5 5 6 1 4 4 4 5 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 19 20 34 34 21 21 8 36 36 7 11 22 23 22 23 23 12 24 25 24 25 25 9 26 27 26 27 27 28 29 30 29 30 30 15 16 16 17 21 21 14 31 31 18 32 32 18 33 33 17 35 35 2 20 20 4 19 19 6 14 14 115.4299 126.9646 115.4827 117.5524 99.1944 105.8822 116.0899 121.9652 121.9449 104.5359 111.6707 110.2412 110.2875 109.2195 109.4232 105.8243 111.5006 109.8583 109.8869 109.238 109.0354 107.2188 108.8478 109.3944 109.4808 110.0389 110.0195 109.0451 111.0087 110.9931 110.2703 108.3097 108.0704 108.082 119.349 119.3028 121.3482 120.0153 120.0284 119.9563 119.3201 119.595 121.0849 119.3285 124.6665 116.005 119.987 122.0119 118.0011 120.0008 120.0461 119.9531 129.8053 108.8531 121.329 131.4275 116.645 111.9179 114.2977 123.4563 122.246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 11 11 20 20 34 34 13 13 34 34 21 21 7 7 21 8 8 5 36 11 11 11 22 22 22 23 23 23 10 10 10 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 4 4 16 16 4 4 15 15 17 17 21 21 15 15 21 21 15 15 17 17 13 13 32 32 14 14 33 33 1 1 2 2 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 11 11 11 19 19 13 13 13 13 20 20 20 20 7 7 21 21 8 21 21 8 8 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 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 21 21 21 21 18 18 18 18 18 18 18 18 20 20 20 20 9 26 27 2 20 15 16 15 16 3 19 3 19 8 36 6 14 7 5 14 6 6 12 24 25 12 24 25 12 24 25 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 14 31 14 31 18 32 18 32 13 31 13 31 18 33 18 33 5 6 5 6 17 35 17 35 16 35 16 35 3 4 3 4 179.9984 59.7316 -59.7064 0.0037 178.7023 -179.9571 -0.0115 0.2712 -179.7832 1.1961 -179.997 -179.0364 -0.2294 -0.0315 -179.983 0.0238 -179.9251 -0.0101 -0.0094 179.9402 0.0277 179.9792 178.2359 -60.5123 57.2203 56.6308 177.8826 -64.3848 -59.8674 61.3844 179.117 -179.3555 -59.4876 60.6826 -57.1617 62.7061 -177.1236 58.2511 178.1189 -61.7108 -60.3412 60.1771 179.9202 178.0466 -61.4351 58.308 61.17 -178.3117 -58.5686 179.9552 -0.0435 0.0107 -179.9879 -179.9602 0.1391 -0.0158 -179.9165 0.0023 -179.999 179.9893 -0.012 -0.01 179.9938 -179.997 0.0068 -179.9849 0.0702 0.0021 -179.9428 0.0078 -179.97 179.917 -0.0609 0.0049 179.9828 -179.9988 -0.0209 -118.8282 62.1726 60.0014 -118.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 9658 LenP2D= 30264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.52D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00422 0.00457 0.00497 0.01320 0.01440 0.01607 0.01679 0.01957 0.01968 0.01994 0.02041 0.02084 0.02150 0.02155 0.02156 0.02159 0.02178 0.02218 0.02232 0.02279 0.02344 0.02351 0.03638 0.03721 0.04049 0.04906 0.04919 0.05073 0.05127 0.05445 0.05578 0.05598 0.08150 0.08318 0.11156 0.12062 0.12180 0.13620 0.14956 0.15671 0.15999 0.16000 0.16000 0.16001 0.16002 0.16016 0.16038 0.21736 0.21875 0.21922 0.21982 0.22128 0.22781 0.23354 0.23530 0.24064 0.24949 0.24989 0.24998 0.25001 0.25667 0.27224 0.28793 0.29973 0.30368 0.30869 0.32217 0.33983 0.33996 0.34057 0.34090 0.34098 0.34213 0.34275 0.34280 0.34356 0.35109 0.35148 0.35238 0.35757 0.36769 0.38392 0.40993 0.42346 0.43141 0.44139 0.44745 0.45368 0.46390 0.46617 0.47385 0.47847 0.48410 0.50175 0.52493 0.53467 0.54222 0.59074 0.65155 0.91398 0.96485 RFO step: Lambda=-2.23660487D-06. 1 2 3 0.00163036 0.00000300 0.00000000 0.00000162 0.00000136 0.00000136 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 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 2.83694 2.64936 2.34842 2.38239 2.68345 2.62093 1.94037 2.58247 2.59726 2.55496 2.65526 2.62833 1.92663 2.92626 2.88638 2.09219 2.09235 2.91702 2.09524 2.09549 2.08907 2.08905 2.09022 2.09006 2.08808 2.67843 2.68750 2.67170 2.68392 2.77100 2.07209 2.66813 2.06254 2.66269 2.06769 2.06941 2.92741 2.03192 2.23680 2.04622 2.00016 1.76827 1.87608 2.00543 2.14270 2.13505 1.82179 1.94580 1.91293 1.91375 1.91047 1.90951 1.86981 1.95873 1.91107 1.91095 1.91179 1.91088 1.85768 1.87500 1.88103 1.88197 1.96508 1.96480 1.89240 1.93818 1.93918 1.94105 1.87989 1.88151 1.88141 2.04286 2.14613 2.09419 2.09409 2.08193 2.10717 2.09893 2.11056 2.07369 2.07753 2.08828 2.11737 2.08176 2.08773 2.11369 2.11987 2.07607 2.08724 2.16852 1.93800 2.17666 2.20830 2.10362 1.97126 1.95320 2.17243 2.15756 -3.13196 1.02952 -1.01005 0.00049 -3.14098 -3.13523 0.00690 0.00422 -3.13683 -0.00176 3.13718 -3.14126 -0.00232 -0.00008 -3.14159 0.00003 -3.14086 -0.00008 0.00003 3.14093 0.00011 -3.14158 3.13868 -1.01757 1.01297 1.02071 -3.13554 -1.10500 -1.02719 1.09976 3.13030 3.14075 -1.07419 1.07151 -1.02303 1.04522 -3.09227 1.02097 3.08922 -1.04827 -1.04105 1.05097 -3.13636 3.11560 -1.07557 1.02029 1.08469 -3.10648 -1.01062 -3.14039 0.00128 0.00067 -3.14084 3.13961 -0.00404 -0.00142 3.13811 0.00062 -3.14106 -3.14049 0.00102 -0.00113 3.14149 3.13997 -0.00060 3.14019 -0.00062 -0.00092 3.14146 0.00091 -3.14112 -3.13859 0.00256 0.00036 -3.14078 3.14092 -0.00023 3.13850 -0.00062 -0.00297 3.14110 -0.00040 -0.00010 -0.00017 -0.00003 0.00004 0.00005 -0.00001 0.00022 -0.00027 0.00007 -0.00009 -0.00043 -0.00003 -0.00006 -0.00005 -0.00005 -0.00006 -0.00007 -0.00005 -0.00006 -0.00004 -0.00002 -0.00006 -0.00005 -0.00007 -0.00008 -0.00002 -0.00003 -0.00006 -0.00006 -0.00006 -0.00015 -0.00006 -0.00011 -0.00005 -0.00002 -0.00021 0.00017 0.00010 -0.00006 -0.00004 -0.00003 0.00030 0.00022 -0.00009 -0.00013 -0.00031 0.00003 0.00000 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00009 0.00011 -0.00002 -0.00002 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00004 0.00017 -0.00013 0.00006 -0.00019 0.00013 -0.00018 0.00005 0.00013 -0.00004 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00008 -0.00003 0.00008 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00006 0.00002 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00004 0.00007 -0.00003 0.00032 0.00012 -0.00009 -0.00003 -0.00003 0.00003 0.00002 -0.00010 -0.00010 -0.00012 -0.00008 0.00004 -0.00001 0.00002 -0.00008 -0.00003 -0.00003 -0.00005 -0.00003 -0.00003 -0.00004 -0.00005 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00005 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00014 -0.00013 0.00002 0.00005 -0.00008 0.00002 0.00005 -0.00001 0.00002 -0.00001 -0.00004 0.00002 -0.00003 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00006 -0.00017 -0.00012 0.00009 0.00008 0.00015 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00001 -0.00004 0.00004 0.00002 0.00004 -0.00006 0.00002 0.00001 -0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00009 -0.00010 0.00002 -0.00014 0.00011 -0.00001 0.00001 0.00000 0.00016 0.00018 0.00015 0.00029 -0.00002 0.00025 0.00020 0.00071 0.00066 0.00007 0.00040 -0.00038 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 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0.00063 0.00065 0.00091 0.00090 0.00091 0.00079 0.00078 0.00079 0.00225 0.00260 0.00152 0.00226 0.00261 0.00153 0.00219 0.00254 0.00146 0.00022 0.00021 0.00022 0.00011 0.00010 0.00011 0.00018 0.00017 0.00018 -0.00123 -0.00100 -0.00047 -0.00024 0.00140 0.00256 0.00059 0.00175 0.00002 -0.00022 0.00019 -0.00004 0.00031 -0.00025 0.00013 -0.00043 0.00059 0.00060 0.00077 0.00078 -0.00026 0.00005 -0.00144 -0.00113 -0.00019 -0.00051 0.00038 0.00006 0.00366 0.00174 0.00396 0.00205 2.83499 2.64872 2.34836 2.38232 2.68367 2.62100 1.94024 2.58301 2.59698 2.55536 2.65508 2.62727 1.92658 2.92593 2.88639 2.09204 2.09218 2.91677 2.09511 2.09531 2.08901 2.08905 2.09005 2.08991 2.08786 2.67820 2.68742 2.67162 2.68377 2.77084 2.07192 2.66778 2.06233 2.66238 2.06755 2.06935 2.92696 2.03295 2.23732 2.04562 2.00025 1.76820 1.87698 2.00613 2.14240 2.13465 1.82089 1.94591 1.91307 1.91369 1.91013 1.90960 1.86987 1.95874 1.91119 1.91091 1.91170 1.91089 1.85765 1.87542 1.88133 1.88245 1.96459 1.96458 1.89200 1.93814 1.93913 1.94092 1.87993 1.88159 1.88151 2.04246 2.14661 2.09412 2.09406 2.08203 2.10709 2.09890 2.11064 2.07364 2.07763 2.08805 2.11750 2.08181 2.08765 2.11373 2.11984 2.07599 2.08736 2.16826 1.93869 2.17623 2.20851 2.10292 1.97176 1.95258 2.17259 2.15801 -3.13460 1.02706 -1.01244 -0.00010 -3.14127 -3.13657 0.00478 0.00251 -3.13932 -0.00204 3.13895 -3.14118 -0.00018 0.00011 3.14156 0.00004 -3.14084 0.00023 -0.00018 3.14071 -0.00022 3.14152 3.13932 -1.01694 1.01362 1.02161 -3.13464 -1.10408 -1.02640 1.10053 3.13109 -3.14018 -1.07158 1.07303 -1.02077 1.04783 -3.09074 1.02316 3.09176 -1.04681 -1.04084 1.05117 -3.13614 3.11571 -1.07547 1.02040 1.08487 -3.10631 -1.01043 3.14156 0.00028 0.00020 -3.14108 3.14101 -0.00148 -0.00083 3.13987 0.00063 -3.14127 -3.14030 0.00099 -0.00081 3.14124 3.14010 -0.00103 3.14078 -0.00003 -0.00015 -3.14095 0.00065 -3.14107 -3.14003 0.00143 0.00017 -3.14129 3.14130 -0.00016 -3.14102 0.00113 0.00099 -3.14004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000427 0.000082 0.007584 0.001630 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.673429e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 4 4 5 5 6 6 7 7 9 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 19 11 19 19 20 13 20 34 7 21 8 21 8 36 10 11 22 23 12 24 25 26 27 28 29 30 15 16 15 17 21 31 18 32 18 33 35 20 1.5012 1.402 1.2427 1.2607 1.42 1.3869 1.0268 1.3666 1.3744 1.352 1.4051 1.3908 1.0195 1.5485 1.5274 1.1071 1.1072 1.5436 1.1088 1.1089 1.1055 1.1055 1.1061 1.106 1.105 1.4174 1.4222 1.4138 1.4203 1.4663 1.0965 1.4119 1.0914 1.409 1.0942 1.0951 1.5491 -DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002 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 11 13 13 20 7 8 5 5 8 6 10 10 10 11 11 22 9 9 9 12 12 24 1 1 1 9 9 26 10 10 10 28 28 29 4 4 15 15 15 17 13 13 14 13 13 18 14 14 18 16 16 17 1 1 2 3 3 4 5 5 6 1 4 4 4 5 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 19 20 34 34 21 21 8 36 36 7 11 22 23 22 23 23 12 24 25 24 25 25 9 26 27 26 27 27 28 29 30 29 30 30 15 16 16 17 21 21 14 31 31 18 32 32 18 33 33 17 35 35 2 20 20 4 19 19 6 14 14 116.4203 128.1594 117.24 114.6006 101.3146 107.4913 114.9028 122.7677 122.3294 104.3812 111.4862 109.6029 109.6496 109.4616 109.407 107.1322 112.2268 109.4961 109.4895 109.5375 109.4853 106.4372 107.4294 107.7749 107.829 112.5911 112.5748 108.4268 111.0495 111.1066 111.214 107.7099 107.8023 107.7968 117.0474 122.9643 119.9883 119.9823 119.2856 120.7321 120.2598 120.9264 118.8139 119.0336 119.6499 121.3164 119.276 119.6183 121.1057 121.4598 118.9501 119.59 124.2473 111.0393 124.7134 126.5262 120.5287 112.9449 111.9101 124.4709 123.619 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001 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 19 19 19 11 11 20 20 34 34 13 13 34 34 21 21 7 7 21 8 8 5 36 11 11 11 22 22 22 23 23 23 10 10 10 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 4 4 16 16 4 4 15 15 17 17 21 21 15 15 21 21 15 15 17 17 13 13 32 32 14 14 33 33 1 1 2 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 11 11 11 19 19 13 13 13 13 20 20 20 20 7 7 21 21 8 21 21 8 8 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 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 21 21 21 21 18 18 18 18 18 18 18 18 20 20 20 9 26 27 2 20 15 16 15 16 3 19 3 19 8 36 6 14 7 5 14 6 6 12 24 25 12 24 25 12 24 25 1 26 27 1 26 27 1 26 27 28 29 30 28 29 30 28 29 30 14 31 14 31 18 32 18 32 13 31 13 31 18 33 18 33 5 6 5 6 17 35 17 35 16 35 16 35 3 4 3 -179.4478 58.9871 -57.8715 0.0282 -179.9649 -179.6357 0.3955 0.2416 -179.7272 -0.1006 179.7474 -179.9807 -0.1326 -0.0049 180.0003 0.0017 -179.958 -0.0045 0.0019 179.962 0.0061 180.001 179.8329 -58.3022 58.0391 58.4821 -179.6531 -63.3117 -58.8534 63.0114 179.3528 -180.048 -61.5463 61.3932 -58.6151 59.8867 -177.1738 58.4973 176.999 -60.0615 -59.648 60.2159 -179.7004 178.5108 -61.6254 58.4584 62.1482 -177.988 -57.9042 180.0688 0.0734 0.0385 -179.9569 179.8862 -0.2315 -0.0816 179.8006 0.0353 -179.9692 -179.9368 0.0587 -0.0646 179.9939 179.9071 -0.0344 179.9194 -0.0357 -0.0525 -180.0076 0.0524 -179.9732 -179.8278 0.1467 0.0206 -179.9537 179.9612 -0.0131 -180.1772 -0.0354 -0.1703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 0 274.1707999999998 AuxInfo=1/0/N:12,10,9,18,17,16,11,15,14,13,21,20,19,4,5,6,7,8,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.2,19.1,20.1/rA:36OO1O1NN2N2NN2CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;;s9;s1s9;s10;s4;;s13s14;s13;s14;s16s17;s1s2;s3s4s19;s5s6s14;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s4;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324309 0.000000 3.213708 2.881963 0.000000 2.783211 3.316571 2.369031 0.000000 8.550772 9.312730 7.795288 6.088881 0.000000 7.228086 8.140598 7.260454 5.112939 2.264364 0.000000 9.160359 10.017002 8.780105 6.864155 1.340450 2.109751 0.000000 8.515117 9.449202 8.565261 6.439550 2.274502 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9.908723 7.856827 10.644813 2.442353 2.441272 2.815842 1.411914 1.409037 0.000000 1.401981 1.242730 2.444026 2.449195 8.596282 7.346414 9.301879 8.682848 3.745516 4.999930 2.468252 6.295566 3.833281 6.169826 4.826143 4.574029 6.658264 5.968454 0.000000 2.434079 2.477252 1.260705 1.386935 7.467408 6.545524 8.324238 7.897162 4.858666 6.269750 3.831732 7.416423 2.524627 4.968939 3.751126 3.052501 5.259753 4.459370 1.549121 0.000000 6.895471 8.501026 6.798874 4.903884 1.374410 1.405101 2.119802 2.223567 7.936303 9.373113 8.144607 9.556930 3.789701 1.466350 2.485400 4.306927 2.509160 3.790709 7.284547 6.231568 0.000000 2.662208 4.676600 6.125148 4.581155 8.772951 6.756541 8.907849 7.815847 1.107141 2.184951 2.164617 2.800136 5.676296 7.005906 5.690688 6.992353 8.109692 8.085810 3.995094 4.911802 7.431562 0.000000 2.660418 4.666630 6.118489 4.579921 8.786639 6.774773 8.925362 7.836177 1.107225 2.185616 2.163978 2.803841 5.678055 7.014528 5.698714 6.990965 8.114385 8.086272 3.988051 4.906207 7.445001 1.781551 0.000000 4.144838 5.255216 7.570784 6.609219 11.310409 9.284039 11.438247 10.314165 2.184771 1.108752 2.773414 2.181013 7.883651 9.468107 8.108535 9.089878 10.494989 10.309931 5.160207 6.507684 9.961657 3.099097 2.537444 0.000000 4.144000 5.260295 7.573450 6.608749 11.300819 9.272278 11.426207 10.300690 2.184785 1.108886 2.771273 2.180439 7.881488 9.461926 8.102880 9.089629 10.491080 10.308616 5.162775 6.509588 9.952536 2.538680 3.099637 1.776163 0.000000 2.118754 2.734771 5.083194 4.576906 10.125918 8.426672 10.547489 9.647516 2.202812 2.839584 1.105489 4.272414 5.955477 7.946887 6.544402 6.966884 8.732960 8.289894 2.717850 4.144103 8.760349 2.539523 3.105408 3.168305 2.614155 0.000000 2.119448 2.720158 5.078340 4.578856 10.140486 8.443658 10.564739 9.666209 2.202603 2.838121 1.105477 4.273073 5.960319 7.957420 6.554311 6.968751 8.740426 8.293577 2.710623 4.140726 8.774442 3.105751 2.539591 2.614863 3.162967 1.793537 0.000000 5.158809 6.995510 8.709109 7.106416 10.429575 8.203537 10.260872 8.987208 2.830009 2.198342 4.244567 1.106095 8.100794 9.063800 7.870234 9.471951 10.307690 10.470530 6.486566 7.492707 9.176519 2.610248 3.164525 3.107725 2.547518 4.487862 4.832192 0.000000 5.165502 6.995836 8.713064 7.114448 10.449055 8.225944 10.283285 9.011598 2.835327 2.199002 4.250174 1.106012 8.111066 9.079174 7.884814 9.480153 10.320414 10.480162 6.489974 7.497601 9.195513 3.166898 2.620167 2.545638 3.107689 4.836566 4.493760 1.786335 0.000000 5.954029 7.452429 9.549004 8.195535 11.922332 9.701171 11.777463 10.501998 3.530705 2.199567 4.735731 1.104965 9.311514 10.462531 9.212774 10.646465 11.666912 11.731403 7.178342 8.383569 10.647520 3.814455 3.819912 2.526371 2.522125 4.962144 4.964104 1.786541 1.786412 0.000000 4.243931 6.034579 4.925843 2.646543 4.052570 2.557481 4.546285 3.903384 5.328832 6.815107 5.466078 7.190916 2.192878 2.166907 1.096505 3.459002 3.439997 3.912207 4.793394 4.031160 2.678531 4.895746 4.908501 7.381239 7.373268 6.104921 6.117813 6.913821 6.931273 8.295674 0.000000 5.076993 5.040399 2.220460 2.745526 6.290516 6.274372 7.461402 7.510429 7.388662 8.879980 6.544367 9.875249 2.179350 3.932070 3.444910 1.091447 3.453176 2.187852 4.305332 2.764926 5.398282 7.277597 7.273292 9.167098 9.168629 6.860389 6.859101 9.834687 9.840709 10.904634 4.359309 0.000000 7.855016 8.814993 6.390865 5.350319 2.641526 4.131204 4.008108 4.763808 9.507021 11.038607 9.300866 11.519029 3.931952 2.179551 3.442386 3.454760 1.094175 2.185310 7.750537 6.339876 2.727955 9.107193 9.112622 11.527692 11.523286 9.811950 9.820080 11.229835 11.243205 12.623911 4.336335 4.362696 0.000000 2.034117 3.710755 3.219856 1.026800 6.260556 4.880670 6.870440 6.215004 3.822967 5.368363 3.444789 6.187308 2.098942 3.969317 2.558499 3.395846 4.784402 4.541153 2.468033 2.040487 4.911344 3.648822 3.649647 5.805782 5.804421 4.039107 4.042809 6.122372 6.131485 7.250627 2.334602 3.759064 5.856698 0.000000 7.225287 7.518544 4.729849 4.656069 5.041576 5.939998 6.385281 6.890508 9.329472 10.870288 8.726057 11.664103 3.431606 3.434161 3.910921 2.165537 2.169897 1.095085 6.682814 5.137934 4.675405 9.081058 9.079708 11.238259 11.238139 9.111880 9.113800 11.507942 11.516263 12.742985 5.007292 2.509416 2.515099 5.509927 0.000000 9.791758 11.551604 9.896953 7.986638 2.101227 3.142504 1.019528 2.119095 10.436291 11.731175 10.907714 11.593290 6.894183 4.499166 5.579364 7.285886 5.071284 6.479603 10.320847 9.330429 3.106365 9.852410 9.870563 12.374284 12.361592 11.545995 11.563908 11.098269 11.121317 12.620829 5.564432 8.367606 4.639823 7.889822 7.108959 0.000000 0.3564931 0.1342094 0.0977451 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= 225 225 225 225 225 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 9779 LenP2D= 30483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.23D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1002.03831650948 -1001.30277820965 0.735538299835 -1001.91468151636 -0.611903306712 -1000.67921014461 1.235471371752 -1002.45742185658 -1.778211711968 -1002.45877992868 -0.001358072107 -1002.48706554484 -0.028285616158 -1002.48822105629 -0.001155511447 -1002.48849729279 -0.000276236499 -1002.48853774939 -0.000040456605 -1002.48856191102 -0.000024161624 -1002.48856730020 -0.000005389183 -1002.48869801194 -0.000130711742 -1002.48869624520 0.000001766738 -1002.48869852808 -0.000002282873 -1002.48869853808 -0.000000010000 -1002.48869856525 -0.000000027169 -1002.48869856949 -0.000000004246 -1002.48869856971 -0.000000000222 -1002.48869856971 0.000000000001 -1002.48869856971 0.000000000005 -1002.48869857 21 9.997133141575e+02 -5.401354632291e+03 1.868703015736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425392042. IVT= 195742 IEndB= 195742 NGot= 2818572288 MDV= 2400178887 LenX= 2400178887 LenY= 2400120846 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.03082166e-01 1.55726288e+00 4.47913751e-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 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013143913 0.008392706 0.013880420 0.037991277 -0.014377957 -0.035932375 -0.015531611 -0.058438821 0.026983041 -0.011066983 0.000622608 0.001582486 -0.022624366 -0.013080830 0.010790727 0.024111140 0.012645157 -0.010979384 -0.047425654 0.011937841 0.005996718 -0.001616272 0.037780862 -0.015827502 -0.004595946 -0.003842464 -0.000022599 -0.001659452 -0.000640897 0.000419237 0.032490784 0.022401858 -0.000953082 0.003962589 0.003649036 0.000708286 0.025027363 -0.004297168 -0.004977742 0.000596212 -0.000264357 0.000100965 0.003122132 0.011679710 -0.005747131 -0.012074260 -0.028092614 0.015048701 -0.012058057 -0.015087053 0.009209641 -0.003888649 0.000769445 0.000664562 -0.037283024 -0.002548821 0.013687529 0.008046322 0.046516826 -0.018783375 0.033840409 -0.029305180 0.004688816 -0.004691486 0.005121784 -0.001733222 0.001120577 -0.002427729 0.006167688 0.005657456 -0.005523702 -0.000494942 0.000476809 0.000524519 -0.008104999 0.001781870 -0.000406071 -0.007589642 0.004881279 -0.005015042 -0.002274879 -0.004882745 0.005235995 -0.000011016 0.000053829 -0.000552845 0.007138083 0.005776255 0.004747042 -0.000013568 -0.002096487 0.006377418 -0.002260681 0.011381628 -0.000181410 -0.002733887 -0.005925399 0.004801181 -0.000677102 0.004986986 0.003236445 0.000004817 -0.001186894 -0.004836242 0.002308919 -0.003553717 0.002478772 -0.000263509 0.058438821 0.015149966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1002.52411368299 -1002.52446001473 -0.000346331738 -1002.52445195399 0.000008060736 -1002.52446278700 -0.000010833008 -1002.52445228178 0.000010505222 -1002.52445173561 0.000000546167 -1002.52445262536 -0.000000889749 -1002.52445263398 -0.000000008621 -1002.52445272547 -0.000000091492 -1002.52445272849 -0.000000003015 -1002.52445272876 -0.000000000269 -1002.52445272877 -0.000000000010 -1002.52445272875 0.000000000015 -1002.52445273 13 9.979642386954e+02 -5.361644385265e+03 1.850032002101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425392042. IVT= 195742 IEndB= 195742 NGot= 2818572288 MDV= 2400178887 LenX= 2400178887 LenY= 2400120846 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13239 0.85931 0.94682 0.89741 1.11388 1.04885 1.25554 0.35370 0.23282 0.47465 1.13257 0.85909 0.98356 0.85328 1.15266 1.21900 0.99323 0.27170 0.35614 0.36001 1.13254 0.85913 0.97868 0.86151 1.31393 1.04514 1.00948 0.41832 0.21579 0.36959 1.15914 0.83109 0.82499 0.75255 0.97515 1.00872 1.13917 0.11920 0.17698 0.46563 1.16008 0.82991 0.91372 0.82359 1.04796 0.87767 0.89316 0.16370 0.04339 0.28166 1.16008 0.82988 0.91621 0.81048 1.09254 0.86900 0.86591 0.27239 0.03152 0.28881 1.15944 0.83083 0.86688 0.69626 0.99528 0.91870 1.11318 0.21779 0.15257 0.41092 1.16043 0.82961 0.94832 0.84653 0.77658 1.07588 0.86741 0.01290 0.21627 0.27108 1.17428 0.81424 0.72573 0.61546 0.88814 0.84762 0.93289 0.13009 0.04531 0.19979 1.17430 0.81432 0.72394 0.60972 0.86627 0.86318 0.92280 0.12467 0.06221 0.18280 1.17446 0.81412 0.75073 0.62202 0.70237 0.88623 0.98003 0.05236 0.05466 0.21476 1.17425 0.81438 0.72487 0.68694 0.92097 0.86110 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.315368 -0.181233 -0.204120 -0.452629 -0.034837 -0.136815 -0.361863 -0.005006 -0.373546 -0.344203 -0.251739 -0.684289 0.537425 0.434585 -0.601772 -0.352099 -0.392466 -0.206381 0.164122 0.069959 -0.054907 0.210788 0.210864 0.200007 0.199655 0.234499 0.234637 0.213240 0.213451 0.221935 0.271317 0.311584 0.264766 0.366328 0.234147 0.359963 0.00000 -7.01574596e-01 1.90923276e+00 1.79645284e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7832 4.8528 0.4566 5.1902 -90.7093 -140.3536 -123.1267 14.6488 -0.0508 -1.1771 27.3539 -22.2904 -5.0635 14.6488 -0.0508 -1.1771 -207.6090 33.3911 -53.4382 -120.7271 155.0832 4.0847 -18.7346 0.7507 -14.2444 -10.9333 -8386.2305 -4051.5139 -193.7449 -258.3238 56.4275 217.3237 -171.7910 131.4601 -139.2561 -2048.3691 -1647.3387 -654.5354 -5.0378 48.1973 -35.3727 0 -1002.5244527 5.761E-9 1.227E-4 20.3369516,-16.5723927,-3.7645589,10.8910155,-0.0377828,-0.8751363 C01 [X(C13H15N5O3)] -0.7015746 1.9092328 0.1796453 @ 0.000536588 -0.000010810 0.000019721 -0.000155046 0.000073014 -0.000010900 0.000110044 -0.000003395 0.000077885 -0.000041401 -0.000000386 -0.000027692 0.000166310 -0.000179239 -0.000014417 -0.000359522 -0.000203471 0.000002400 0.000570668 0.000229828 0.000011234 -0.000382182 0.000217787 0.000010004 0.000021602 0.000016138 -0.000018039 -0.000006564 0.000027606 0.000005722 -0.000424824 -0.000083399 -0.000007770 0.000009990 0.000015604 -0.000002217 -0.000037800 -0.000021433 0.000101043 -0.000046793 0.000032865 0.000012777 0.000067048 -0.000033268 0.000030168 -0.000207011 0.000000297 -0.000101888 0.000064868 -0.000052011 -0.000038171 0.000058220 0.000070430 0.000000117 -0.000183645 -0.000046511 0.000090573 0.000177073 0.000107423 -0.000226425 -0.000000249 -0.000118422 -0.000010573 0.000025101 -0.000045119 0.000032748 0.000050731 0.000002730 -0.000041547 -0.000016999 0.000019198 -0.000039099 -0.000034713 0.000012395 0.000048194 0.000000286 0.000008767 0.000040512 -0.000010723 0.000020258 -0.000012078 0.000029730 -0.000025787 0.000046617 0.000020156 -0.000013776 -0.000040164 -0.000060015 -0.000046848 -0.000001007 -0.000030229 -0.000051217 0.000009618 -0.000001106 0.000058124 0.000099499 0.000045670 0.000010828 0.000005414 -0.000015348 -0.000000342 -0.000037902 0.000024190 0.000010374 -0.000014767 0.000035894 0.000001770 0.000000412 274.1707999999998 AuxInfo=1/0/N:12,10,9,18,17,16,11,15,14,13,21,20,19,4,5,6,7,8,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.2,19.1,20.1/rA:36OO1O1NN2N2NN2CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;;s9;s1s9;s10;s4;;s13s14;s13;s14;s16s17;s1s2;s3s4s19;s5s6s14;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s4;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000005380 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H15N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.1707999999998 0 1 AuxInfo=1/0/N:12,10,9,18,17,16,11,15,14,13,21,20,19,4,5,6,7,8,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.2,19.1,20.1/rA:36OO1O1NN2N2NN2CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;;s9;s1s9;s10;s4;;s13s14;s13;s14;s16s17;s1s2;s3s4s19;s5s6s14;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s4;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12321.inp" -scrdir="/scratch/" chk=000005380-Freq.chk nprocshared=12 mem=21GB #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 000005380 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000580 0.000124 0.032590 0.010762 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.265264e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1511.1236653399 240 564 240 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.1707999999998 AuxInfo=1/0/N:12,10,9,18,17,16,11,15,14,13,21,20,19,4,5,6,7,8,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.2,19.1,20.1/rA:36OO1O1NN2N2NN2CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;;s9;s1s9;s10;s4;;s13s14;s13;s14;s16s17;s1s2;s3s4s19;s5s6s14;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s4;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339001 0.000000 3.603445 2.897938 0.000000 2.593323 3.620811 2.365241 0.000000 8.258689 9.798269 7.920675 6.181406 0.000000 6.698294 8.588645 7.325182 5.160335 2.303163 0.000000 8.777672 10.533322 8.918549 6.974574 1.366581 2.167150 0.000000 7.984596 9.925558 8.660855 6.512250 2.324374 1.352024 1.390850 0.000000 2.441382 4.278649 6.044779 4.710961 9.295772 7.310966 9.478009 8.403794 0.000000 3.837784 5.256796 7.399353 6.236953 10.716789 8.646252 10.802941 9.653690 1.548509 0.000000 1.501242 2.787433 4.895132 4.091381 9.518533 7.770461 9.909488 8.986731 1.527407 2.542340 0.000000 5.008000 6.697800 8.611097 7.149652 10.841245 8.636462 10.731637 9.477174 2.566909 1.543619 3.920420 0.000000 3.978049 4.950413 3.016433 1.420022 4.966085 4.353920 5.907571 5.670771 5.919828 7.466444 5.461685 8.232881 0.000000 6.003360 7.344142 5.413758 3.726019 2.514067 2.531009 3.551053 3.631113 7.428542 8.940972 7.376127 9.357733 2.455067 0.000000 4.591795 6.029077 4.408708 2.419884 3.770670 2.936564 4.573836 4.257355 6.068236 7.596732 5.963878 8.109576 1.417366 1.413802 0.000000 5.059762 5.504268 2.936983 2.497340 5.217710 5.209288 6.372698 6.428242 7.194761 8.728545 6.560602 9.581192 1.422165 2.840663 2.458962 0.000000 6.770716 7.731721 5.373580 4.256448 2.971339 3.812859 4.272507 4.720723 8.480562 10.020063 8.224979 10.563711 2.837805 1.420271 2.454162 2.460786 0.000000 6.358671 6.916041 4.300167 3.765594 4.378933 4.971854 5.665840 6.012697 8.361822 9.908723 7.856826 10.644813 2.442353 2.441273 2.815842 1.411914 1.409038 0.000000 1.401981 1.242731 2.444026 2.449195 8.596282 7.346414 9.301879 8.682848 3.745516 4.999931 2.468253 6.295567 3.833281 6.169826 4.826143 4.574029 6.658264 5.968453 0.000000 2.434079 2.477252 1.260705 1.386935 7.467408 6.545524 8.324238 7.897162 4.858666 6.269751 3.831732 7.416422 2.524627 4.968939 3.751126 3.052502 5.259753 4.459370 1.549120 0.000000 6.895471 8.501025 6.798874 4.903883 1.374411 1.405101 2.119802 2.223567 7.936303 9.373113 8.144606 9.556929 3.789701 1.466349 2.485400 4.306926 2.509160 3.790709 7.284547 6.231568 0.000000 2.662208 4.676600 6.125148 4.581156 8.772952 6.756542 8.907849 7.815848 1.107141 2.184951 2.164616 2.800136 5.676296 7.005907 5.690688 6.992353 8.109693 8.085810 3.995094 4.911802 7.431562 0.000000 2.660418 4.666630 6.118489 4.579921 8.786640 6.774773 8.925362 7.836178 1.107225 2.185616 2.163977 2.803841 5.678055 7.014528 5.698714 6.990965 8.114385 8.086272 3.988051 4.906206 7.445002 1.781552 0.000000 4.144839 5.255216 7.570785 6.609220 11.310410 9.284039 11.438248 10.314166 2.184771 1.108752 2.773414 2.181014 7.883651 9.468108 8.108535 9.089879 10.494989 10.309931 5.160208 6.507684 9.961657 3.099097 2.537444 0.000000 4.144000 5.260296 7.573451 6.608750 11.300819 9.272278 11.426207 10.300691 2.184785 1.108885 2.771273 2.180438 7.881488 9.461927 8.102880 9.089630 10.491080 10.308616 5.162776 6.509589 9.952536 2.538680 3.099636 1.776163 0.000000 2.118754 2.734771 5.083194 4.576906 10.125919 8.426672 10.547490 9.647517 2.202813 2.839585 1.105489 4.272414 5.955478 7.946887 6.544403 6.966884 8.732960 8.289894 2.717851 4.144104 8.760349 2.539523 3.105408 3.168305 2.614156 0.000000 2.119449 2.720158 5.078341 4.578856 10.140487 8.443658 10.564740 9.666210 2.202603 2.838121 1.105478 4.273073 5.960320 7.957420 6.554311 6.968751 8.740426 8.293577 2.710623 4.140726 8.774442 3.105751 2.539591 2.614863 3.162967 1.793537 0.000000 5.158809 6.995510 8.709109 7.106417 10.429575 8.203537 10.260873 8.987208 2.830009 2.198342 4.244567 1.106095 8.100794 9.063799 7.870234 9.471951 10.307690 10.470530 6.486566 7.492707 9.176519 2.610248 3.164525 3.107725 2.547518 4.487862 4.832192 0.000000 5.165502 6.995836 8.713064 7.114449 10.449055 8.225944 10.283286 9.011598 2.835327 2.199002 4.250174 1.106012 8.111067 9.079174 7.884814 9.480153 10.320414 10.480162 6.489975 7.497601 9.195513 3.166898 2.620168 2.545638 3.107689 4.836566 4.493760 1.786335 0.000000 5.954029 7.452430 9.549005 8.195535 11.922332 9.701170 11.777463 10.501998 3.530705 2.199566 4.735731 1.104965 9.311514 10.462531 9.212774 10.646465 11.666912 11.731403 7.178342 8.383568 10.647519 3.814454 3.819912 2.526371 2.522124 4.962144 4.964104 1.786541 1.786411 0.000000 4.243930 6.034579 4.925843 2.646543 4.052571 2.557481 4.546285 3.903384 5.328832 6.815107 5.466077 7.190915 2.192879 2.166907 1.096505 3.459002 3.439998 3.912208 4.793394 4.031159 2.678531 4.895746 4.908501 7.381239 7.373268 6.104921 6.117813 6.913820 6.931272 8.295673 0.000000 5.076993 5.040400 2.220460 2.745526 6.290516 6.274372 7.461402 7.510429 7.388663 8.879981 6.544367 9.875249 2.179351 3.932070 3.444910 1.091447 3.453176 2.187852 4.305332 2.764926 5.398282 7.277598 7.273293 9.167099 9.168630 6.860390 6.859101 9.834688 9.840710 10.904634 4.359309 0.000000 7.855016 8.814993 6.390865 5.350319 2.641527 4.131204 4.008108 4.763808 9.507022 11.038607 9.300867 11.519030 3.931952 2.179552 3.442386 3.454760 1.094176 2.185311 7.750537 6.339876 2.727955 9.107194 9.112622 11.527693 11.523287 9.811950 9.820081 11.229836 11.243205 12.623911 4.336336 4.362697 0.000000 2.034117 3.710755 3.219855 1.026800 6.260557 4.880670 6.870440 6.215004 3.822968 5.368363 3.444789 6.187308 2.098943 3.969317 2.558500 3.395846 4.784402 4.541153 2.468032 2.040487 4.911344 3.648822 3.649647 5.805783 5.804422 4.039107 4.042809 6.122372 6.131485 7.250627 2.334601 3.759064 5.856699 0.000000 7.225287 7.518544 4.729848 4.656068 5.041577 5.939999 6.385281 6.890508 9.329471 10.870288 8.726057 11.664102 3.431606 3.434162 3.910921 2.165537 2.169897 1.095085 6.682813 5.137933 4.675405 9.081058 9.079707 11.238259 11.238139 9.111879 9.113800 11.507942 11.516263 12.742984 5.007292 2.509415 2.515099 5.509927 0.000000 9.791759 11.551604 9.896953 7.986638 2.101226 3.142504 1.019528 2.119095 10.436292 11.731176 10.907714 11.593290 6.894183 4.499166 5.579365 7.285886 5.071284 6.479604 10.320847 9.330429 3.106365 9.852411 9.870564 12.374285 12.361593 11.545996 11.563909 11.098269 11.121317 12.620829 5.564433 8.367606 4.639823 7.889822 7.108959 0.000000 C13H15N5O3 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 0 274.1707999999998 AuxInfo=1/0/N:12,10,9,18,17,16,11,15,14,13,21,20,19,4,5,6,7,8,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,18.2,19.1,20.1/rA:36OO1O1NN2N2NN2CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;;s9;s1s9;s10;s4;;s13s14;s13;s14;s16s17;s1s2;s3s4s19;s5s6s14;s9;s9;s10;s10;s11;s11;s12;s12;s12;s15;s16;s17;s4;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3564931 0.1342094 0.0977451 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 9779 LenP2D= 30483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.23D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1002.07792111791 -1001.16627446400 0.911646653908 -1001.78011706807 -0.613842604066 -999.632799070442 2.147317997624 -1002.46451016036 -2.831711089918 -1002.44900078307 0.015509377294 -1002.50629981111 -0.057299028039 -1002.52304054604 -0.016740734934 -1002.52431559567 -0.001275049628 -1002.52444625816 -0.000130662490 -1002.52448093841 -0.000034680253 -1002.52445318409 0.000027754316 -1002.52444690709 0.000006277007 -1002.52445394249 -0.000007035402 -1002.52445408258 -0.000000140093 -1002.52445412248 -0.000000039896 -1002.52445413891 -0.000000016437 -1002.52445414104 -0.000000002128 -1002.52445414110 -0.000000000054 -1002.52445414110 -0.000000000008 -1002.52445414 20 9.979642165783e+02 -5.361644367538e+03 1.850032031478e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425392438. IVT= 196138 IEndB= 196138 NGot= 2818572288 MDV= 2400178491 LenX= 2400178491 LenY= 2400120450 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207097. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 5.95D+02 1.40D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 3.09D+02 3.73D+00. 108 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 1.50D+00 1.31D-01. 108 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 1.65D-03 4.19D-03. 83 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 7.05D-07 9.59D-05. 18 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 5.77D-11 6.94D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 4.82D-15 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 535 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.616 -27.501 234.363 -0.170 -0.172 91.067 486.634 -68.426 470.469 -0.468 -0.428 145.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2147.100S 2017-04-14T04:33:16.000+02:00 -18.82968 -18.78392 -18.76151 -14.13029 -14.09881 -14.07580 -14.06056 -14.05592 -10.04890 -10.03006 -9.99045 -9.97259 -9.97147 -9.94424 -9.92662 -9.92151 -9.92059 -9.91734 -9.91384 -9.91060 -9.89392 -1.07254 -1.03007 -0.97193 -0.95378 -0.89592 -0.88395 -0.83588 -0.79022 -0.74482 -0.71322 -0.70474 -0.68104 -0.64725 -0.63065 -0.61784 -0.58861 -0.57317 -0.55154 -0.54026 -0.53527 -0.51328 -0.50589 -0.48928 -0.45984 -0.45578 -0.45407 -0.42501 -0.42447 -0.41651 -0.41349 -0.39927 -0.39771 -0.39508 -0.37317 -0.37258 -0.36999 -0.34896 -0.34339 -0.33982 -0.33562 -0.33160 -0.32540 -0.31343 -0.31163 -0.30923 -0.30675 -0.29829 -0.28194 -0.28190 -0.27591 -0.26153 -0.25348 -0.23448 -0.22462 -0.21398 -0.10977 -0.09767 -0.08220 -0.04527 -0.00139 0.02334 0.02640 0.02899 0.06137 0.07380 0.08004 0.08332 0.10076 0.10983 0.11529 0.11640 0.12163 0.12409 0.12745 0.13586 0.13605 0.14619 0.15510 0.16180 0.16656 0.17225 0.17258 0.17617 0.18404 0.18596 0.19133 0.21331 0.21501 0.22283 0.22346 0.23477 0.24091 0.24793 0.25072 0.25490 0.26185 0.26622 0.26705 0.27498 0.28003 0.28623 0.29347 0.29389 0.30980 0.31330 0.31844 0.32706 0.32845 0.33366 0.34474 0.34814 0.35094 0.36480 0.36729 0.37374 0.37851 0.38874 0.39644 0.39691 0.40738 0.41036 0.41390 0.42549 0.42939 0.44602 0.44763 0.45943 0.46096 0.46744 0.47493 0.47635 0.47887 0.48843 0.49246 0.50765 0.51691 0.54639 0.55106 0.55540 0.56799 0.57715 0.57976 0.60586 0.60623 0.61872 0.63209 0.63815 0.65001 0.66983 0.70280 0.71413 0.73785 0.74823 0.76849 0.77555 0.79503 0.80259 0.83467 0.84467 0.84962 0.85139 0.88503 0.89039 0.90325 0.92086 0.94202 0.95094 0.96488 0.97969 0.98454 1.00552 1.00771 1.00973 1.03794 1.04660 1.07090 1.07664 1.08739 1.10324 1.11444 1.12971 1.15966 1.17436 1.18727 1.19917 1.22106 1.25359 1.28685 1.33749 1.34315 1.37093 1.40672 1.41943 1.46401 1.48120 1.64803 1.68074 1.74543 22.26346 22.33878 22.46442 22.50648 22.53794 22.55473 22.56215 22.60941 22.62069 22.64526 22.66151 22.70320 22.76695 31.28286 31.39370 31.44891 31.48591 31.52176 41.48698 41.51794 41.54097 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.315407 -0.181233 -0.204143 -0.452639 -0.034841 -0.136801 -0.361848 -0.005006 -0.373529 -0.344236 -0.251725 -0.684266 0.537453 0.434559 -0.601740 -0.352165 -0.392462 -0.206366 0.164148 0.070014 -0.054935 0.210786 0.210856 0.200021 0.199664 0.234488 0.234635 0.213236 0.213450 0.221931 0.271327 0.311579 0.264770 0.366326 0.234139 0.359959 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 N N N N N C C C C C C C C C C C C C -0.315407 -0.181233 -0.204143 -0.086313 -0.034841 -0.136801 -0.001889 -0.005006 0.048112 0.055450 0.217399 -0.035648 0.537453 0.434559 -0.330413 -0.040586 -0.127692 0.027773 0.164148 0.070014 -0.054935 0.00000 -7.26948362e-01 1.90806362e+00 5.30391699e-03 2.75615780e+02 -2.75006844e+01 2.34363454e+02 -1.70053749e-01 -1.72315258e-01 9.10674767e+01 -4.0197 -0.0003 0.0006 0.0007 1.2821 4.1113 17.2421 28.9250 39.7684 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1425 28.9137 39.7476 47.9273 61.6333 71.1624 78.7063 82.4099 110.0164 122.3953 138.4543 163.2493 193.8870 232.0677 240.9677 255.4410 257.9651 297.3446 321.4887 352.6970 363.8290 410.0354 448.2761 468.6059 499.9067 506.6834 594.0693 599.4191 632.3771 674.7805 702.1406 720.7430 742.4573 743.4346 758.0715 763.7995 771.1609 797.3961 825.0726 853.6231 874.3793 905.4793 911.8132 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7.1162 3.5020 1.0926 3.2013 1.3383 2.1574 1.1560 1.3280 1.0798 1.4309 1.4248 1.5346 5.3355 1.8024 1.2349 2.5224 3.0401 1.0898 1.0670 1.0449 1.0652 1.1033 2.8784 2.8466 5.7276 6.9730 7.2750 10.4036 1.0589 1.0365 1.0596 1.0566 1.1005 1.1037 1.1022 1.0994 1.1075 1.0924 1.0881 1.0960 1.0958 1.0768 1.0846 0.0008 0.0024 0.0041 0.0080 0.0094 0.0115 0.0228 0.0138 0.0154 0.0488 0.0601 0.0509 0.1260 0.1566 0.0389 0.3104 0.1652 0.3057 0.3432 0.8862 0.6964 0.2993 0.3974 0.7994 0.8978 1.2729 1.0604 1.6289 1.8134 2.0218 0.5877 0.3724 0.3498 1.1139 0.9817 3.1297 0.7385 0.4296 0.5885 2.7230 2.7895 2.1268 1.2477 2.9094 0.8133 0.5984 0.7274 5.1962 3.6402 4.8610 0.7989 2.1567 2.2373 1.9904 2.2983 1.4581 3.3188 1.9358 1.1510 5.5922 2.8483 0.9041 2.7297 1.1617 2.0275 1.1038 1.2684 1.0589 1.4620 1.5183 1.6975 6.0710 2.0697 1.4188 2.9550 3.8166 1.3866 1.3645 1.3495 1.3762 1.4448 3.8036 3.9826 8.5956 10.8280 11.3700 16.9008 5.5109 5.4170 5.5837 5.6311 5.8955 6.0377 6.1365 6.1415 6.2032 6.3303 6.3415 6.4850 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