Gaussian 09 GINC-KIMIK2064 CBGUSER 000131738 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.07519999999994 0 1 AuxInfo=1/0/N:7,11,9,8,10,12,5,6,3,2,4,1/CRV:2.3,3.3,5.3,6.3,9.1,11.1/rA:20OOO1O1NNCCC3C3C3C3HHHHHHHH/rB:;;;;s1;;s5s7;s7;s3s6s9;s1s9;s2s4s8;s7;s7;s8;s11;s5;s5;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15381.inp" -scrdir="/scratch/" chk=000131738.chk nprocshared=4 mem=3GB #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 000131738 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 9 9 11 6 11 12 20 10 12 8 17 18 10 19 8 9 13 14 12 15 10 11 16 1.4126 1.3732 1.3599 0.981 1.2193 1.2239 1.4619 1.0197 1.0194 1.3769 1.0119 1.534 1.4939 1.0978 1.0979 1.5199 1.0969 1.467 1.3287 1.0758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 8 8 17 1 1 10 8 8 8 9 9 13 5 5 5 7 7 12 7 7 10 3 3 6 1 1 9 2 2 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 20 17 18 18 10 19 19 9 13 14 13 14 14 7 12 15 12 15 15 10 11 11 6 9 9 9 16 16 4 8 8 102.2897 111.8473 109.6835 109.6121 106.095 110.763 119.5644 129.6726 112.27 110.5624 109.5934 108.9376 108.9974 106.2902 110.2802 106.2697 107.9931 112.8216 110.6133 108.6611 125.3624 131.3691 103.2685 128.2444 124.9794 106.7763 116.9025 114.8545 128.243 122.735 112.0356 125.229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 20 20 17 17 17 18 18 18 1 1 19 19 9 9 9 13 13 13 14 14 14 8 8 13 13 14 14 5 5 7 7 15 15 7 7 11 11 7 7 10 10 1 1 1 1 2 2 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 6 11 11 12 12 8 8 8 8 8 8 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 10 19 9 16 4 8 7 12 15 7 12 15 3 9 3 9 5 12 15 5 12 15 5 12 15 10 11 10 11 10 11 2 4 2 4 2 4 3 6 3 6 1 16 1 16 -0.0347 179.9739 0.0249 -179.9435 -0.2411 179.9807 173.7132 -63.6992 52.7398 57.6071 -179.8053 -63.3663 179.9908 0.0329 -0.0189 -179.9768 179.3096 60.6545 -61.295 57.4271 -61.2281 176.8224 -59.4148 -178.07 59.9805 -90.0023 89.9984 32.8016 -147.1977 148.381 -31.6183 147.5345 -32.2372 -91.4983 88.73 31.5449 -148.2268 0.0243 179.9839 -179.9763 -0.0166 179.9935 -0.043 -0.0059 179.9576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3703 LenP2D= 13238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.70D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00244 0.00510 0.00778 0.01160 0.01536 0.01755 0.01808 0.01983 0.02461 0.02771 0.03688 0.04305 0.04761 0.05232 0.05371 0.05793 0.06662 0.09735 0.13439 0.14038 0.15268 0.16007 0.16021 0.16078 0.17350 0.19322 0.23378 0.23554 0.24212 0.24971 0.25530 0.25777 0.26462 0.30005 0.32063 0.33553 0.33842 0.33961 0.34102 0.35955 0.36789 0.37825 0.42570 0.44217 0.44584 0.45674 0.45892 0.47464 0.51072 0.51597 0.58246 0.92323 0.94384 RFO step: Lambda=-5.42833246D-07. 1 2 3 0.00263895 0.00000597 0.00000000 0.00000337 0.00000152 0.00000152 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.72776 2.67569 2.63265 1.88143 2.39188 2.36157 2.73110 1.92111 1.91363 2.65561 1.92500 3.01211 2.83591 2.08877 2.08715 2.89017 2.09260 2.81255 2.58633 2.05695 1.79585 1.91217 2.07043 2.11355 2.09550 1.96693 1.99906 2.31710 2.01963 1.87519 1.83455 1.91669 1.93432 1.87669 1.96073 1.89193 1.94974 1.90425 1.87020 1.88526 2.15353 2.25561 1.87403 2.18401 2.28515 1.81403 1.97394 1.97492 2.33431 2.14974 1.94897 2.18436 0.00128 -3.12793 -0.00197 3.13356 -0.16304 2.96297 -1.71222 0.39336 2.46860 1.52181 -2.65580 -0.58056 -3.13951 -0.00022 -0.01325 3.12604 -2.99483 1.18990 -0.84710 1.14028 -0.95818 -2.99518 -0.85495 -2.95341 1.29278 -1.54620 1.58967 0.57987 -2.56745 2.65085 -0.49647 2.72583 -0.43171 -1.41709 1.70856 0.61032 -2.54723 -0.00813 3.13596 3.13811 -0.00099 -3.13467 0.01464 0.00192 -3.13196 -0.00006 -0.00002 -0.00025 0.00002 0.00003 0.00027 0.00005 -0.00001 -0.00004 0.00007 -0.00002 -0.00013 0.00001 -0.00001 0.00000 0.00001 -0.00005 -0.00020 -0.00003 -0.00003 -0.00005 0.00001 -0.00006 -0.00003 0.00009 0.00000 -0.00002 0.00002 0.00007 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00006 0.00003 0.00001 0.00002 0.00004 -0.00003 0.00000 -0.00001 0.00001 -0.00004 0.00004 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00004 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00004 0.00003 0.00004 -0.00003 0.00003 -0.00004 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00004 0.00002 0.00000 -0.00004 0.00004 -0.00003 0.00004 -0.00004 -0.00001 -0.00004 -0.00001 -0.00010 -0.00013 -0.00031 0.00000 0.00004 0.00013 0.00007 0.00009 -0.00002 -0.00006 0.00002 -0.00038 -0.00009 0.00001 0.00006 0.00026 0.00021 0.00025 0.00010 0.00003 0.00000 0.00006 -0.00056 0.00009 0.00029 0.00012 0.00009 -0.00021 0.00051 -0.00022 -0.00015 0.00016 -0.00028 -0.00007 -0.00035 -0.00014 0.00024 0.00096 -0.00009 -0.00062 0.00035 -0.00026 -0.00009 -0.00017 0.00025 -0.00009 0.00005 0.00021 -0.00026 -0.00006 0.00001 0.00004 0.00029 0.00021 -0.00032 0.00023 0.00108 0.00023 -0.00428 -0.00339 -0.00409 -0.00183 -0.00094 -0.00165 0.00042 -0.00016 0.00052 -0.00006 -0.00231 -0.00256 -0.00229 -0.00270 -0.00296 -0.00268 -0.00246 -0.00271 -0.00243 0.00062 0.00129 0.00083 0.00150 0.00067 0.00134 0.00271 0.00185 0.00279 0.00193 0.00286 0.00200 -0.00012 0.00050 -0.00067 -0.00004 -0.00035 -0.00106 0.00023 -0.00047 -0.00006 -0.00004 -0.00028 0.00006 0.00009 0.00020 0.00022 -0.00004 -0.00003 0.00020 -0.00003 -0.00022 0.00011 -0.00002 0.00000 -0.00001 -0.00024 -0.00043 0.00001 -0.00004 -0.00012 0.00007 -0.00027 -0.00022 0.00024 0.00004 -0.00009 0.00005 0.00048 -0.00027 -0.00003 0.00010 -0.00012 -0.00022 -0.00025 0.00011 -0.00024 -0.00017 0.00046 0.00010 0.00023 -0.00030 0.00008 -0.00018 0.00021 -0.00004 0.00005 -0.00002 -0.00003 0.00005 0.00022 -0.00026 -0.00039 -0.00017 0.00078 0.00013 -0.00027 0.00006 0.00280 0.00250 0.00255 0.00603 0.00574 0.00578 0.00050 -0.00009 0.00024 -0.00036 -0.00132 -0.00119 -0.00146 -0.00157 -0.00143 -0.00171 -0.00119 -0.00105 -0.00132 0.00265 0.00291 0.00271 0.00298 0.00243 0.00269 -0.00193 -0.00159 -0.00227 -0.00193 -0.00177 -0.00143 0.00013 0.00078 -0.00008 0.00056 -0.00110 -0.00028 -0.00087 -0.00005 -0.00016 -0.00017 -0.00059 0.00006 0.00013 0.00033 0.00029 0.00004 -0.00005 0.00013 -0.00001 -0.00060 0.00002 -0.00001 0.00006 0.00024 -0.00003 -0.00018 0.00011 -0.00002 -0.00012 0.00013 -0.00085 -0.00014 0.00052 0.00016 0.00000 -0.00016 0.00100 -0.00049 -0.00018 0.00026 -0.00040 -0.00029 -0.00059 -0.00003 0.00001 0.00079 0.00037 -0.00052 0.00058 -0.00056 -0.00001 -0.00034 0.00046 -0.00013 0.00010 0.00019 -0.00029 -0.00001 0.00022 -0.00022 -0.00010 0.00004 0.00046 0.00037 0.00081 0.00029 -0.00148 -0.00088 -0.00154 0.00420 0.00479 0.00414 0.00092 -0.00025 0.00076 -0.00042 -0.00363 -0.00375 -0.00375 -0.00427 -0.00439 -0.00438 -0.00364 -0.00376 -0.00376 0.00327 0.00420 0.00354 0.00447 0.00310 0.00404 0.00078 0.00026 0.00052 0.00000 0.00109 0.00057 0.00001 0.00128 -0.00075 0.00052 -0.00145 -0.00133 -0.00063 -0.00051 2.72760 2.67552 2.63206 1.88149 2.39201 2.36190 2.73138 1.92116 1.91358 2.65574 1.92499 3.01151 2.83593 2.08875 2.08721 2.89041 2.09256 2.81237 2.58644 2.05693 1.79573 1.91230 2.06958 2.11341 2.09601 1.96709 1.99906 2.31694 2.02063 1.87470 1.83437 1.91694 1.93393 1.87640 1.96014 1.89190 1.94975 1.90505 1.87057 1.88474 2.15411 2.25505 1.87401 2.18366 2.28561 1.81390 1.97404 1.97511 2.33401 2.14973 1.94919 2.18415 0.00118 -3.12790 -0.00151 3.13393 -0.16224 2.96327 -1.71370 0.39248 2.46706 1.52600 -2.65100 -0.57642 -3.13859 -0.00047 -0.01250 3.12562 -2.99846 1.18615 -0.85085 1.13601 -0.96256 -2.99956 -0.85859 -2.95717 1.28902 -1.54294 1.59387 0.58341 -2.56297 2.65395 -0.49243 2.72661 -0.43146 -1.41657 1.70856 0.61141 -2.54666 -0.00812 3.13724 3.13736 -0.00047 -3.13612 0.01330 0.00128 -3.13248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000268 0.000053 0.009538 0.002639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.127186e-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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 9 9 11 6 11 12 20 10 12 8 17 18 10 19 8 9 13 14 12 15 10 11 16 1.4435 1.4159 1.3931 0.9956 1.2657 1.2497 1.4452 1.0166 1.0126 1.4053 1.0187 1.5939 1.5007 1.1053 1.1045 1.5294 1.1074 1.4883 1.3686 1.0885 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = -0.0002|-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 6 12 8 8 17 1 1 10 8 8 8 9 9 13 5 5 5 7 7 12 7 7 10 3 3 6 1 1 9 2 2 4 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 20 17 18 18 10 19 19 9 13 14 13 14 14 7 12 15 12 15 15 10 11 11 6 9 9 9 16 16 4 8 8 102.8947 109.5593 118.6266 121.0976 120.0631 112.697 114.5377 132.7603 115.7165 107.4406 105.112 109.818 110.8285 107.5267 112.3415 108.3998 111.7121 109.1057 107.1546 108.0172 123.3884 129.2371 107.3738 125.1343 130.9294 103.9361 113.0982 113.1544 133.7461 123.171 111.6676 125.1549 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 6 6 20 20 17 17 17 18 18 18 1 1 19 19 9 9 9 13 13 13 14 14 14 8 8 13 13 14 14 5 5 7 7 15 15 7 7 11 11 7 7 10 1 1 1 1 2 2 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 6 6 11 11 12 12 8 8 8 8 8 8 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 10 19 9 16 4 8 7 12 15 7 12 15 3 9 3 9 5 12 15 5 12 15 5 12 15 10 11 10 11 10 11 2 4 2 4 2 4 3 6 3 6 1 16 1 0.0735 -179.2173 -0.113 179.5399 -9.3416 169.7658 -98.1031 22.5378 141.4402 87.1932 -152.166 -33.2636 -179.8806 -0.0127 -0.7593 179.1086 -171.5909 68.1762 -48.5355 65.3335 -54.8994 -171.6111 -48.9848 -169.2178 74.0706 -88.591 91.0812 33.2238 -147.104 151.8825 -28.4454 156.1784 -24.7354 -81.1932 97.893 34.9685 -145.9453 -0.4658 179.6771 179.8003 -0.0568 -179.6032 0.8385 0.1099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.07519999999994 AuxInfo=1/0/N:7,11,9,8,10,12,5,6,3,2,4,1/CRV:2.3,3.3,5.3,6.3,9.1,11.1/rA:20OOO1O1NNCCC3C3C3C3HHHHHHHH/rB:;;;;s1;;s5s7;s7;s3s6s9;s1s9;s2s4s8;s7;s7;s8;s11;s5;s5;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.341467 0.000000 3.481605 3.370612 0.000000 5.808197 2.268758 3.520402 0.000000 5.942886 3.534963 4.805613 2.746127 0.000000 1.412583 3.983864 2.336961 5.191230 5.899348 0.000000 3.759057 3.251576 3.038511 3.300519 2.458704 3.725856 0.000000 4.559400 2.389656 3.719150 2.440089 1.461948 4.525033 1.534034 0.000000 2.302642 3.148355 2.385302 3.928600 3.791997 2.283411 1.493929 2.514377 0.000000 2.295735 3.249458 1.219347 3.995742 4.743031 1.376940 2.630679 3.463814 1.466959 0.000000 1.373162 3.821005 3.370509 5.073310 4.731633 2.169497 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07519999999994 AuxInfo=1/0/N:7,11,9,8,10,12,5,6,3,2,4,1/CRV:2.3,3.3,5.3,6.3,9.1,11.1/rA:20OOO1O1NNCCC3C3C3C3HHHHHHHH/rB:;;;;s1;;s5s7;s7;s3s6s9;s1s9;s2s4s8;s7;s7;s8;s11;s5;s5;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.457598 0.000000 3.583507 3.085366 0.000000 6.157552 2.325443 3.824109 0.000000 6.022595 3.613193 5.055645 2.774379 0.000000 1.443470 3.927807 2.371534 5.522124 5.996664 0.000000 3.785633 3.151099 3.157391 3.378131 2.526001 3.726235 0.000000 4.694323 2.419364 3.885088 2.470186 1.445234 4.624984 1.593941 0.000000 2.323452 3.109068 2.507092 4.161924 3.872985 2.279785 1.500700 2.620809 0.000000 2.371466 3.062545 1.265729 4.257888 4.852969 1.405286 2.631641 3.547856 1.488335 0.000000 1.415915 3.964191 3.542746 5.373810 4.773301 2.236208 2.592980 3.548949 1.368626 2.303210 0.000000 5.077043 1.393139 3.361355 1.249688 2.413128 4.611538 2.544718 1.529412 3.162714 3.450962 4.258916 0.000000 4.418118 3.509039 2.895195 3.161874 2.801064 4.061925 1.105327 2.195107 2.144435 2.779190 3.401470 2.707866 0.000000 4.156533 4.127545 4.149285 4.242841 2.638950 4.402912 1.104470 2.162968 2.156540 3.497181 2.806728 3.453859 1.782383 0.000000 4.427541 2.499015 4.389115 3.263661 2.121093 4.613625 2.192736 1.107354 2.768915 3.810142 3.299846 2.147791 3.083830 2.552388 0.000000 2.098014 4.683072 4.608771 6.043021 4.973024 3.238756 3.093485 3.917765 2.262330 3.384161 1.088489 4.889199 4.023673 2.940586 3.478310 0.000000 6.728910 3.872584 5.229108 2.383132 1.016608 6.520449 3.127792 2.128383 4.496843 5.266694 5.548403 2.518450 3.066026 3.376097 2.962283 5.859458 0.000000 6.408120 4.406838 5.896459 3.758190 1.012649 6.585396 3.070269 2.150806 4.387307 5.546844 5.074924 3.330320 3.495346 2.829944 2.443968 5.058222 1.757948 0.000000 2.083890 4.575649 2.839898 6.231427 6.950139 1.018668 4.714608 5.565226 3.291688 2.226280 3.175644 5.393391 4.968025 5.412217 5.543840 4.103526 7.428249 7.570817 0.000000 5.003050 0.995612 3.091062 2.418007 4.356338 4.233687 3.923280 3.282404 3.808817 3.398811 4.709557 1.964887 4.074785 4.962507 3.477482 5.520739 4.430555 5.219935 4.708988 0.000000 1.6506450 0.6399515 0.5361352 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3695 LenP2D= 13127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.74D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -642.654499740486 -641.707370512236 0.947129228250 -642.523710772287 -0.816340260051 -642.932115502421 -0.408404730134 -642.918481464029 0.013634038392 -642.961603637435 -0.043122173406 -642.987703655231 -0.026100017796 -642.988185636269 -0.000481981039 -642.988234796294 -0.000049160025 -642.988252931766 -0.000018135471 -642.988195439375 0.000057492391 -642.988195421316 0.000000018059 -642.988195565961 -0.000000144645 -642.988195591825 -0.000000025865 -642.988195617244 -0.000000025418 -642.988195617552 -0.000000000308 -642.988195617656 -0.000000000104 -642.988195617656 0.000000000000 -642.988195617663 -0.000000000007 -642.988195618 19 6.411749125986e+02 -2.972400525617e+03 9.560065707544e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.64737255e-01 1.49286988e+00 -1.48556661e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.024724917 0.000186625 -0.013377090 0.019725236 0.006998306 -0.026246444 -0.021848788 -0.061325638 0.035675629 -0.021893227 -0.022386352 0.016111776 -0.007929252 0.010578183 0.007006713 0.004582934 -0.015736590 0.004091074 0.011596053 -0.002762226 0.001314172 -0.010892256 0.001797760 -0.003960275 -0.001101076 -0.010009840 0.007963937 -0.011066350 0.027019517 -0.005500582 -0.001786262 0.051664344 -0.019225676 0.005841295 0.013703745 0.008256580 -0.004768863 -0.005165782 0.001652700 -0.002491895 0.006730811 -0.001031910 0.015195512 -0.001219936 -0.010357032 0.005986785 0.008559778 -0.006418552 -0.011210637 -0.007370689 -0.001795867 0.001275763 0.009733690 0.008635297 0.007360544 0.000700613 -0.003976546 -0.001300435 -0.011696320 0.001182099 0.061325638 0.015810249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -643.015656410209 -643.015679913062 -0.000023502853 -643.015678565433 0.000001347629 -643.015680181325 -0.000001615891 -643.015680226334 -0.000000045010 -643.015680238794 -0.000000012459 -643.015680240754 -0.000000001960 -643.015680240838 -0.000000000084 -643.015680240843 -0.000000000005 -643.015680240854 -0.000000000011 -643.015680241 10 6.402433686864e+02 -2.944774559733e+03 9.428776588234e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 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 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 -18.872380 -18.810830 -18.767239 -18.740017 -14.089504 -13.976384 -10.036610 -10.013962 -9.984490 -9.960534 -9.934699 -9.917796 -1.064967 -1.017436 -0.943544 -0.938180 -0.814256 -0.808407 -0.758641 -0.684919 -0.627134 -0.594004 -0.563446 -0.535691 -0.494455 -0.480502 -0.443779 -0.436062 -0.428194 -0.420613 -0.413988 -0.397013 -0.385223 -0.369304 -0.354619 -0.348957 -0.342959 -0.332808 -0.320434 -0.275780 -0.257898 -0.235662 -0.216305 -0.211997 -0.180877 -0.067682 -0.049642 -0.023080 0.019703 0.043745 0.054750 0.064365 0.082138 0.094923 0.112813 0.120205 0.131059 0.151162 0.174334 0.179170 0.186640 0.193653 0.205715 0.218655 0.230873 0.242886 0.268273 0.282819 0.301111 0.316924 0.321765 0.327154 0.343028 0.352363 0.360152 0.383461 0.402291 0.414405 0.430852 0.449454 0.457570 0.473504 0.481656 0.492104 0.504175 0.511361 0.528657 0.544809 0.566905 0.590011 0.601855 0.626265 0.664686 0.700434 0.734680 0.741514 0.760027 0.771403 0.790511 0.812940 0.830354 0.834655 0.844720 0.859838 0.876332 0.916318 0.934179 0.949697 0.980507 1.009197 1.033645 1.042186 1.069520 1.100490 1.163292 1.200476 1.231445 1.296776 1.301495 1.428831 1.640789 1.665790 1.679907 1.760165 22.297796 22.408550 22.504772 22.580048 22.640213 22.676492 31.395740 31.474890 41.437981 41.469360 41.529714 41.576022 29.117003 29.115822 29.117058 29.117666 22.045978 22.049301 15.957238 15.957078 15.955329 15.959846 15.954203 15.956571 2.420183 2.512857 2.617463 2.839662 1.785123 2.375547 1.764319 1.670621 1.694234 1.584365 1.855776 1.835863 1.420116 1.560098 1.535414 1.484329 1.548997 1.655650 2.180521 1.702738 1.903602 1.892484 2.240775 1.758946 1.709829 1.850900 1.754575 2.321189 1.612712 2.400761 2.365149 2.251600 1.712194 2.010023 2.306848 3.098344 2.031383 1.620848 1.499965 1.476474 1.990882 1.257182 1.390701 1.626509 1.485907 1.599124 1.389820 1.527918 2.009349 1.755321 1.768099 1.621709 1.856120 1.382848 1.522449 2.154292 1.664236 1.644557 1.823458 1.814367 2.002064 2.060632 2.641221 2.289173 1.703108 1.789629 2.609121 2.229943 1.894356 2.535859 2.133101 2.556509 2.082785 1.950184 2.283643 1.922199 2.424150 2.096493 2.589336 2.730988 2.485341 2.502086 2.543790 2.423844 2.766541 2.696986 2.640295 2.720454 2.593172 2.921240 2.804917 2.950025 2.750541 2.956035 2.956031 3.002166 2.827680 3.084424 2.856485 2.749388 2.836920 2.700456 3.010014 2.672682 3.062619 3.532276 3.039130 3.263179 4.927879 5.092467 5.154612 5.193964 57.411535 57.403034 57.398785 57.396242 57.392767 57.389187 80.073531 80.072864 105.845182 105.852862 105.842931 105.841395 6.402433686864D+02 PT1428.600S 2017-07-16T03:27:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N C C C C C C H H H H H H H H -0.118966 -0.412002 -0.230452 -0.177133 -0.527585 -0.332502 -0.526058 -0.192314 0.214787 0.145804 -0.287535 0.159976 0.284228 0.216462 0.242514 0.280019 0.266627 0.257510 0.354156 0.382465 0.00000 -13.97638 -10.03661 -10.01396 -9.98449 -9.96053 -9.93470 -9.91780 -1.06497 -1.01744 -0.94354 -0.93818 -0.81426 -0.80841 -0.75864 -0.68492 -0.62713 -0.59400 -0.56345 -0.53569 -0.49445 -0.48050 -0.44378 -0.43606 -0.42819 -0.42061 -0.41399 -0.39701 -0.38522 -0.36930 -0.35462 -0.34896 -0.34296 -0.33281 -0.32043 -0.27578 -0.25790 -0.23566 -0.21630 -0.21200 -0.18088 -0.06768 -0.04964 -0.02308 0.01970 0.04374 0.05475 0.06437 0.08214 0.09492 0.11281 0.12020 0.13106 0.15116 0.17433 0.17917 0.18664 0.19365 0.20572 0.21865 0.23087 0.24289 0.26827 0.28282 0.30111 0.31692 0.32177 0.32715 0.34303 0.35236 0.36015 0.38346 0.40229 0.41441 0.43085 0.44945 0.45757 0.47350 0.48166 0.49210 0.50417 0.51136 0.52866 0.54481 0.56691 0.59001 0.60185 0.62626 0.66469 0.70043 0.73468 0.74151 0.76003 0.77140 0.79051 0.81294 0.83035 0.83465 0.84472 0.85984 0.87633 0.91632 0.93418 0.94970 0.98051 1.00920 1.03364 1.04219 1.06952 1.10049 1.16329 1.20048 1.23145 1.29678 1.30150 1.42883 1.64079 1.66579 1.67991 1.76016 22.29780 22.40855 22.50477 22.58005 22.64021 22.67649 31.39574 31.47489 41.43798 41.46936 41.52971 41.57602 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 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 -18.87238 -18.81083 -18.76724 -18.74002 -14.08950 -13.97638 -10.03661 -10.01396 -9.98449 -9.96053 -9.93470 -9.91780 -1.06497 -1.01744 -0.94354 -0.93818 -0.81426 -0.80841 -0.75864 -0.68492 -0.62713 -0.59400 -0.56345 -0.53569 -0.49445 -0.48050 -0.44378 -0.43606 -0.42819 -0.42061 -0.41399 -0.39701 -0.38522 -0.36930 -0.35462 -0.34896 -0.34296 -0.33281 -0.32043 -0.27578 -0.25790 -0.23566 -0.21630 -0.21200 -0.18088 -0.06768 -0.04964 -0.02308 0.01970 0.04374 0.05475 0.06437 0.08214 0.09492 0.11281 0.12020 0.13106 0.15116 0.17433 0.17917 0.18664 0.19365 0.20572 0.21865 0.23087 0.24289 0.26827 0.28282 0.30111 0.31692 0.32177 0.32715 0.34303 0.35236 0.36015 0.38346 0.40229 0.41441 0.43085 0.44945 0.45757 0.47350 0.48166 0.49210 0.50417 0.51136 0.52866 0.54481 0.56691 0.59001 0.60185 0.62626 0.66469 0.70043 0.73468 0.74151 0.76003 0.77140 0.79051 0.81294 0.83035 0.83465 0.84472 0.85984 0.87633 0.91632 0.93418 0.94970 0.98051 1.00920 1.03364 1.04219 1.06952 1.10049 1.16329 1.20048 1.23145 1.29678 1.30150 1.42883 1.64079 1.66579 1.67991 1.76016 22.29780 22.40855 22.50477 22.58005 22.64021 22.67649 31.39574 31.47489 41.43798 41.46936 41.52971 41.57602 0.58055 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.11149 0.00126 0.02679 0.00485 0.00115 0.05452 0.03383 -0.01933 -0.01090 0.02019 0.00326 -0.01055 0.01180 -0.01887 -0.01132 -0.00410 0.01608 0.01089 0.01900 -0.02276 -0.02862 -0.00191 -0.01802 0.00569 0.00367 0.00265 -0.00408 -0.00052 -0.00009 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13259 0.85903 0.97687 0.90924 1.16878 0.91253 1.26455 0.32275 0.17367 0.42403 1.13236 0.85936 0.95387 0.89065 1.20406 1.05498 1.18840 0.43317 0.26508 0.43295 1.13252 0.85917 0.97371 0.85992 1.19677 1.10642 1.07156 0.40855 0.28913 0.37091 1.13254 0.85915 0.97782 0.85071 1.06000 1.22631 1.08863 0.29768 0.37020 0.36643 1.15900 0.83160 0.80285 0.72147 0.97574 0.97221 1.20942 0.25978 0.20920 0.51842 1.15934 0.83097 0.84557 0.71991 1.02876 0.83514 1.16121 0.22244 0.13916 0.39614 1.17430 0.81411 0.72539 0.68692 0.83757 0.93493 0.89404 0.05447 0.24600 0.16040 1.17437 0.81416 0.73543 0.56947 0.82955 0.84973 0.90809 0.01166 0.09388 0.14400 1.17432 0.81411 0.75448 0.38670 0.90487 0.87657 0.83452 -0.06706 -0.07612 0.15566 1.17452 0.81408 0.79293 0.17399 0.80984 0.90930 0.78393 0.08052 0.12977 0.14663 1.17446 0.81410 0.77152 0.53857 0.78280 0.91328 0.84997 0.08794 0.13225 0.20021 1.17469 0.81393 0.81308 0.23180 0.77188 0.90943 0.73640 0.11133 0.12060 0.13163 0.50657 0.23866 0.51067 0.26031 0.51305 0.23730 0.50974 0.21223 0.48677 0.18599 0.49800 0.21013 0.48242 0.16759 0.46989 0.14339 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N C C C C C C H H H H H H H H -0.144051 -0.414879 -0.268669 -0.229473 -0.659691 -0.338632 -0.528140 -0.130346 0.241961 0.184489 -0.265095 0.185236 0.254765 0.229022 0.249645 0.278034 0.327240 0.291870 0.349990 0.386725 0.00000 8.38068980e-01 1.38015584e+00 -7.69691657e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1302 3.5080 -1.9564 4.5465 -66.1957 -61.7064 -72.4031 -8.1929 -0.4010 5.2496 0.5727 5.0620 -5.6347 -8.1929 -0.4010 5.2496 44.3188 8.3485 9.9304 5.9001 -0.6342 3.2150 -0.2439 -5.0834 -19.7546 -1.3693 -1653.7995 -540.3418 -256.4950 -149.6645 -32.9436 12.7307 19.6290 -11.7066 -0.6407 -332.7131 -339.9395 -141.7647 13.7526 -3.1523 20.4734 0 -643.0156802 5.485E-9 1.128E-4 0.4258157,3.7634506,-4.1892663,-6.0912314,-0.2981477,3.9029201 C01 [X(C6H8N2O4)] 0.838069 1.3801558 -0.7696917 @ 0.000020862 -0.000020187 0.000033540 -0.000153949 0.000101851 0.000195751 0.000043853 -0.000023351 0.000072543 -0.000184314 -0.000131351 0.000149223 -0.000091612 0.000154887 0.000175719 0.000078062 0.000024575 0.000002085 -0.000093988 -0.000022172 -0.000102006 0.000135236 0.000017843 0.000033720 0.000144940 -0.000164079 0.000089445 -0.000251754 0.000183630 -0.000178221 -0.000022900 -0.000047680 -0.000010099 0.000366819 0.000044767 -0.000388270 -0.000011502 0.000035890 0.000004289 -0.000000055 -0.000003372 0.000004492 -0.000047421 -0.000021662 0.000032648 -0.000003399 -0.000035497 -0.000006340 0.000047598 -0.000052720 -0.000021623 0.000040454 -0.000048441 -0.000075786 -0.000002578 0.000025953 0.000001605 -0.000014352 -0.000018886 -0.000012713 164.07519999999994 AuxInfo=1/0/N:7,11,9,8,10,12,5,6,3,2,4,1/CRV:2.3,3.3,5.3,6.3,9.1,11.1/rA:20OOO1O1NNCCC3C3C3C3HHHHHHHH/rB:;;;;s1;;s5s7;s7;s3s6s9;s1s9;s2s4s8;s7;s7;s8;s11;s5;s5;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000131738 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H8N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.07519999999994 0 1 AuxInfo=1/0/N:7,11,9,8,10,12,5,6,3,2,4,1/CRV:2.3,3.3,5.3,6.3,9.1,11.1/rA:20OOO1O1NNCCC3C3C3C3HHHHHHHH/rB:;;;;s1;;s5s7;s7;s3s6s9;s1s9;s2s4s8;s7;s7;s8;s11;s5;s5;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16109.inp" -scrdir="/scratch/" chk=000131738-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131738 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000391 0.000116 0.020263 0.006229 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.148314e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 718.6378414944 136 320 136 45 45 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.07519999999994 AuxInfo=1/0/N:7,11,9,8,10,12,5,6,3,2,4,1/CRV:2.3,3.3,5.3,6.3,9.1,11.1/rA:20OOO1O1NNCCC3C3C3C3HHHHHHHH/rB:;;;;s1;;s5s7;s7;s3s6s9;s1s9;s2s4s8;s7;s7;s8;s11;s5;s5;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.457598 0.000000 3.583507 3.085365 0.000000 6.157553 2.325443 3.824109 0.000000 6.022596 3.613193 5.055644 2.774380 0.000000 1.443470 3.927807 2.371535 5.522124 5.996664 0.000000 3.785633 3.151099 3.157391 3.378131 2.526002 3.726235 0.000000 4.694323 2.419364 3.885087 2.470186 1.445234 4.624984 1.593941 0.000000 2.323452 3.109068 2.507092 4.161924 3.872986 2.279785 1.500701 2.620809 0.000000 2.371466 3.062545 1.265728 4.257889 4.852970 1.405286 2.631642 3.547857 1.488335 0.000000 1.415915 3.964190 3.542746 5.373809 4.773300 2.236207 2.592980 3.548948 1.368625 2.303210 0.000000 5.077043 1.393139 3.361355 1.249689 2.413127 4.611538 2.544718 1.529412 3.162715 3.450963 4.258915 0.000000 4.418118 3.509040 2.895194 3.161875 2.801065 4.061924 1.105327 2.195107 2.144436 2.779190 3.401469 2.707866 0.000000 4.156533 4.127545 4.149285 4.242841 2.638951 4.402912 1.104470 2.162969 2.156540 3.497181 2.806728 3.453859 1.782383 0.000000 4.427541 2.499015 4.389115 3.263662 2.121092 4.613624 2.192736 1.107354 2.768915 3.810143 3.299845 2.147791 3.083830 2.552388 0.000000 2.098014 4.683071 4.608771 6.043022 4.973024 3.238755 3.093485 3.917765 2.262330 3.384161 1.088489 4.889199 4.023673 2.940587 3.478310 0.000000 6.728910 3.872584 5.229107 2.383132 1.016608 6.520448 3.127791 2.128383 4.496843 5.266694 5.548403 2.518450 3.066026 3.376097 2.962283 5.859458 0.000000 6.408120 4.406838 5.896459 3.758190 1.012649 6.585396 3.070269 2.150806 4.387307 5.546845 5.074924 3.330320 3.495347 2.829944 2.443968 5.058222 1.757949 0.000000 2.083890 4.575649 2.839899 6.231427 6.950139 1.018668 4.714608 5.565227 3.291688 2.226280 3.175644 5.393392 4.968025 5.412217 5.543840 4.103525 7.428249 7.570817 0.000000 5.003050 0.995612 3.091061 2.418007 4.356338 4.233687 3.923280 3.282404 3.808816 3.398811 4.709557 1.964887 4.074785 4.962506 3.477482 5.520738 4.430554 5.219935 4.708988 0.000000 C6H8N2O4 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 0 164.07519999999994 AuxInfo=1/0/N:7,11,9,8,10,12,5,6,3,2,4,1/CRV:2.3,3.3,5.3,6.3,9.1,11.1/rA:20OOO1O1NNCCC3C3C3C3HHHHHHHH/rB:;;;;s1;;s5s7;s7;s3s6s9;s1s9;s2s4s8;s7;s7;s8;s11;s5;s5;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;; 1.6506450 0.6399515 0.5361352 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= 3916 NPrTT= 20376 LenC2= 3695 LenP2D= 13127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.74D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -642.697205079895 -641.729983233954 0.967221845941 -642.540761028213 -0.810777794259 -642.952273190804 -0.411512162591 -642.961715062804 -0.009441872000 -643.011305389384 -0.049590326580 -643.014925649950 -0.003620260567 -643.015665089033 -0.000739439083 -643.015697420938 -0.000032331905 -643.015702956494 -0.000005535555 -643.015667923282 0.000035033212 -643.015667778405 0.000000144877 -643.015668037619 -0.000000259214 -643.015668081210 -0.000000043591 -643.015668104520 -0.000000023309 -643.015668105460 -0.000000000940 -643.015668105629 -0.000000000169 -643.015668105657 -0.000000000027 -643.015668105661 -0.000000000005 -643.015668106 19 6.402434314964e+02 -2.944774599182e+03 9.428776580853e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690260. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.50D-15 1.59D-09 XBig12= 2.27D+02 7.71D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.50D-15 1.59D-09 XBig12= 1.17D+02 2.54D+00. 60 vectors produced by pass 2 Test12= 6.50D-15 1.59D-09 XBig12= 4.20D-01 8.97D-02. 60 vectors produced by pass 3 Test12= 6.50D-15 1.59D-09 XBig12= 2.18D-04 1.78D-03. 48 vectors produced by pass 4 Test12= 6.50D-15 1.59D-09 XBig12= 3.35D-08 1.95D-05. 8 vectors produced by pass 5 Test12= 6.50D-15 1.59D-09 XBig12= 5.85D-12 2.55D-07. 2 vectors produced by pass 6 Test12= 6.50D-15 1.59D-09 XBig12= 6.64D-16 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 4.00D-15 Solved reduced A of dimension 298 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.186 -1.860 93.456 -16.148 7.263 62.355 212.280 -34.682 179.540 -64.789 39.038 122.398 (Enter /mnt/data/applications/G09/g09/l716.exe) PT611.900S 2017-07-16T03:30:34.000+02:00 -18.87238 -18.81082 -18.76724 -18.74002 -14.08950 -13.97639 -10.03660 -10.01396 -9.98450 -9.96053 -9.93470 -9.91780 -1.06497 -1.01743 -0.94354 -0.93818 -0.81426 -0.80841 -0.75864 -0.68492 -0.62713 -0.59400 -0.56345 -0.53569 -0.49445 -0.48050 -0.44378 -0.43606 -0.42819 -0.42061 -0.41399 -0.39701 -0.38522 -0.36930 -0.35462 -0.34896 -0.34296 -0.33281 -0.32043 -0.27578 -0.25790 -0.23566 -0.21631 -0.21200 -0.18088 -0.06768 -0.04964 -0.02308 0.01970 0.04375 0.05475 0.06437 0.08213 0.09492 0.11281 0.12021 0.13106 0.15116 0.17433 0.17917 0.18664 0.19366 0.20571 0.21866 0.23087 0.24289 0.26826 0.28282 0.30111 0.31695 0.32178 0.32714 0.34302 0.35238 0.36015 0.38346 0.40231 0.41441 0.43086 0.44943 0.45759 0.47351 0.48166 0.49210 0.50416 0.51136 0.52866 0.54480 0.56691 0.58999 0.60186 0.62627 0.66469 0.70044 0.73468 0.74151 0.76004 0.77140 0.79051 0.81293 0.83036 0.83465 0.84472 0.85984 0.87633 0.91631 0.93418 0.94968 0.98050 1.00921 1.03365 1.04219 1.06953 1.10048 1.16330 1.20048 1.23145 1.29678 1.30149 1.42884 1.64080 1.66580 1.67990 1.76019 22.29779 22.40855 22.50477 22.58005 22.64022 22.67649 31.39575 31.47489 41.43798 41.46936 41.52972 41.57602 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 O O O O N N C C C C C C H H H H H H H H -0.144059 -0.414899 -0.268693 -0.229506 -0.659714 -0.338571 -0.528119 -0.130319 0.241901 0.184509 -0.265106 0.185328 0.254751 0.229021 0.249620 0.278039 0.327240 0.291874 0.349988 0.386713 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N N C C C C C C -0.144059 -0.028186 -0.268693 -0.229506 -0.040601 0.011417 -0.044346 0.119301 0.241901 0.184509 0.012933 0.185328 0.00000 -7.70485411e-01 1.38533025e+00 8.28609462e-01 1.11186479e+02 -1.85982086e+00 9.34559216e+01 -1.61480022e+01 7.26299544e+00 6.23549333e+01 -275.2211 -11.8511 -5.2103 -0.0005 -0.0003 0.0006 5.0523 37.5014 53.1043 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 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