Gaussian 09 GINC-KIMIK2033 CBGUSER 000186796 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 124.0544 0 1 AuxInfo=1/0/N:6,7,8,9,5,4,2,3,1/CRV:4.3,5.2,7.1,8.1/rA:15OO1O1NN2CCCC3HHHHHH/rB:;;;s3s4;s4;s1s6;s4;s1s2s8;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13247.inp" -scrdir="/scratch/" chk=000186796.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 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 (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 1 1 2 3 4 4 4 6 6 6 7 7 8 8 8 7 9 9 5 5 6 8 7 10 11 12 13 9 14 15 1.4523 1.3755 1.2051 1.199 1.3346 1.4879 1.4781 1.5246 1.1133 1.1172 1.1065 1.1075 1.5212 1.1222 1.1215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 6 3 4 4 4 7 7 10 1 1 1 6 6 12 4 4 4 9 9 14 1 1 2 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 6 8 8 4 7 10 11 10 11 11 6 12 13 12 13 13 9 14 15 14 15 15 2 8 8 121.0664 126.3787 118.3399 115.138 118.2641 108.1931 109.7735 109.5829 111.5612 111.0872 106.6314 111.8356 106.204 102.0036 112.9183 113.0164 110.1299 114.1767 110.403 109.7318 108.7777 108.07 105.2774 115.7038 120.9424 123.2792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 6 8 5 5 5 8 8 8 5 5 5 6 6 6 4 4 4 10 10 10 11 11 11 4 4 14 14 15 15 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 9 9 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 6 12 13 2 8 3 3 7 10 11 7 10 11 9 14 15 9 14 15 1 12 13 1 12 13 1 12 13 1 2 1 2 1 2 34.4973 -89.0974 155.55 172.9479 -10.0936 -2.8989 -178.3167 -118.369 119.6781 2.8888 57.1763 -64.7765 178.4341 142.486 19.5675 -96.032 -33.4397 -156.3582 88.0422 -56.2186 63.504 -170.6526 64.6294 -175.648 -49.8046 -176.5408 -56.8182 69.0252 8.5245 -174.7539 132.3216 -50.9567 -113.8703 62.8513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 100 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2132 LenP2D= 8047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 4.44D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00638 0.00686 0.00935 0.01309 0.02184 0.03189 0.03795 0.04611 0.05201 0.05288 0.06229 0.06563 0.08768 0.09209 0.10186 0.11431 0.11970 0.12773 0.18966 0.19596 0.23853 0.24820 0.27240 0.29191 0.29537 0.30738 0.31416 0.31512 0.31958 0.32261 0.32910 0.32975 0.33710 0.37202 0.44063 0.47819 0.60612 0.82700 1.00065 RFO step: Lambda=-1.61058057D-06. 1 2 3 0.00107302 0.00000111 0.00000000 0.00000096 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.82754 2.64678 2.34840 2.42626 2.63333 2.78292 2.76891 2.89555 2.09017 2.08882 2.08689 2.08064 2.91234 2.08419 2.09572 2.11444 2.17425 2.03816 2.06705 1.99715 1.88008 1.92134 1.87277 1.94207 1.94155 1.90469 1.95496 1.87662 1.82044 1.93736 1.95334 1.91631 1.99744 1.90053 1.94098 1.90022 1.84855 1.87159 2.08479 2.08235 2.11403 0.60016 -1.53281 2.71615 3.02766 -0.18140 -0.06971 -3.11696 -2.06838 2.09438 0.02363 0.97743 -1.14300 3.06944 2.47978 0.34902 -1.70960 -0.57349 -2.70425 1.52032 -0.94506 1.15287 -2.98251 1.16240 -3.02285 -0.87505 -2.99295 -0.89502 1.25278 0.13906 -3.07116 2.26999 -0.94024 -2.00557 1.06739 0.00037 -0.00033 -0.00022 -0.00072 0.00007 -0.00035 0.00002 0.00003 -0.00002 -0.00010 -0.00004 -0.00012 0.00009 -0.00012 -0.00008 -0.00003 0.00001 0.00003 -0.00004 0.00007 0.00003 -0.00001 -0.00009 0.00000 0.00009 -0.00003 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00012 -0.00010 -0.00003 0.00001 0.00000 -0.00001 0.00008 -0.00006 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00004 -0.00005 -0.00003 -0.00001 -0.00002 0.00007 -0.00002 -0.00004 0.00006 -0.00002 -0.00004 0.00005 0.00000 -0.00002 0.00007 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 0.00006 0.00005 -0.00003 -0.00004 0.00002 -0.00002 0.00003 -0.00001 -0.00006 0.00000 -0.00003 0.00003 -0.00005 -0.00004 -0.00002 0.00007 0.00003 -0.00008 -0.00015 -0.00005 -0.00008 -0.00008 0.00003 0.00009 0.00007 0.00006 0.00008 0.00010 -0.00006 -0.00005 -0.00012 0.00003 -0.00011 0.00002 0.00005 -0.00001 0.00003 0.00003 -0.00003 0.00001 -0.00012 -0.00014 -0.00009 -0.00008 0.00012 0.00004 -0.00027 -0.00018 -0.00014 -0.00014 0.00015 0.00019 0.00019 0.00011 0.00010 0.00013 -0.00020 -0.00020 -0.00017 -0.00003 0.00007 -0.00016 -0.00014 -0.00004 -0.00027 0.00004 0.00014 -0.00009 0.00005 0.00025 -0.00003 0.00017 0.00002 0.00022 0.00091 -0.00083 -0.00039 -0.00084 0.00003 -0.00102 0.00014 0.00002 -0.00004 -0.00016 -0.00013 -0.00028 0.00021 -0.00023 -0.00014 -0.00018 -0.00017 -0.00004 -0.00003 0.00038 0.00032 0.00005 -0.00063 0.00017 0.00077 -0.00069 -0.00046 -0.00002 -0.00029 0.00049 -0.00003 0.00027 0.00067 -0.00079 0.00008 0.00000 0.00059 -0.00060 0.00026 -0.00024 -0.00002 0.00146 0.00115 0.00099 -0.00022 -0.00039 -0.00309 0.00001 0.00209 0.00165 0.00282 -0.00106 -0.00150 -0.00032 -0.00066 -0.00053 0.00064 0.00225 0.00238 0.00355 -0.00099 -0.00100 -0.00031 -0.00063 -0.00063 0.00006 -0.00085 -0.00086 -0.00017 -0.00147 -0.00164 -0.00203 -0.00220 -0.00243 -0.00259 0.00089 -0.00076 -0.00034 -0.00087 -0.00001 -0.00100 0.00013 0.00004 -0.00005 -0.00022 -0.00013 -0.00031 0.00024 -0.00028 -0.00018 -0.00021 -0.00011 -0.00001 -0.00011 0.00024 0.00027 -0.00003 -0.00071 0.00020 0.00086 -0.00062 -0.00040 0.00006 -0.00019 0.00043 -0.00008 0.00015 0.00071 -0.00090 0.00009 0.00005 0.00057 -0.00057 0.00029 -0.00027 -0.00001 0.00133 0.00101 0.00090 -0.00029 -0.00027 -0.00304 -0.00026 0.00191 0.00151 0.00269 -0.00091 -0.00131 -0.00013 -0.00055 -0.00043 0.00077 0.00205 0.00218 0.00338 -0.00102 -0.00093 -0.00047 -0.00076 -0.00067 -0.00021 -0.00081 -0.00072 -0.00026 -0.00142 -0.00139 -0.00206 -0.00203 -0.00240 -0.00237 2.82842 2.64602 2.34806 2.42539 2.63331 2.78192 2.76904 2.89560 2.09012 2.08859 2.08676 2.08033 2.91258 2.08390 2.09554 2.11424 2.17415 2.03815 2.06695 1.99739 1.88036 1.92131 1.87206 1.94227 1.94242 1.90407 1.95455 1.87668 1.82025 1.93778 1.95327 1.91647 1.99815 1.89963 1.94107 1.90027 1.84912 1.87102 2.08507 2.08208 2.11402 0.60150 -1.53179 2.71705 3.02736 -0.18167 -0.07276 -3.11722 -2.06647 2.09590 0.02632 0.97652 -1.14431 3.06931 2.47923 0.34860 -1.70883 -0.57143 -2.70206 1.52369 -0.94608 1.15194 -2.98298 1.16164 -3.02352 -0.87526 -2.99376 -0.89574 1.25252 0.13764 -3.07255 2.26792 -0.94227 -2.00798 1.06502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000718 0.000120 0.003446 0.001073 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.584440e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 4 4 4 6 6 6 7 7 8 8 8 7 9 9 5 5 6 8 7 10 11 12 13 9 14 15 1.4963 1.4006 1.2427 1.2839 1.3935 1.4727 1.4652 1.5323 1.1061 1.1054 1.1043 1.101 1.5411 1.1029 1.109 -DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0004|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 7 5 5 6 3 4 4 4 7 7 10 1 1 1 6 6 12 4 4 4 9 9 14 1 1 2 1 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 6 8 8 4 7 10 11 10 11 11 6 12 13 12 13 13 9 14 15 14 15 15 2 8 8 121.1486 124.5756 116.7778 118.4334 114.4282 107.7209 110.0846 107.3019 111.2722 111.2428 109.1309 112.0107 107.5227 104.3036 111.0023 111.9183 109.7965 114.445 108.8924 111.21 108.8747 105.9141 107.234 119.4495 119.3098 121.125 -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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 9 9 9 7 7 6 8 5 5 5 8 8 8 5 5 5 6 6 6 4 4 4 10 10 10 11 11 11 4 4 14 14 15 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 7 7 7 9 9 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 6 12 13 2 8 3 3 7 10 11 7 10 11 9 14 15 9 14 15 1 12 13 1 12 13 1 12 13 1 2 1 2 1 34.3869 -87.8233 155.6238 173.4721 -10.3933 -3.9942 -178.5886 -118.5093 119.9993 1.3541 56.0024 -65.489 175.8659 142.081 19.9976 -97.9529 -32.8584 -154.9418 87.1077 -54.1481 66.0543 -170.8854 66.6008 -173.1967 -50.1365 -171.4835 -51.2811 71.7792 7.9675 -175.9646 130.0606 -53.8715 -114.9109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.0544 AuxInfo=1/0/N:6,7,8,9,5,4,2,3,1/CRV:4.3,5.2,7.1,8.1/rA:15OO1O1NN2CCCC3HHHHHH/rB:;;;s3s4;s4;s1s6;s4;s1s2s8;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 2.186803 0.000000 4.746038 5.730204 0.000000 2.844938 3.648399 2.175822 0.000000 4.060084 4.697847 1.198988 1.334598 0.000000 2.465854 4.032963 2.789079 1.487932 2.520063 0.000000 1.452279 3.523839 3.858851 2.440235 3.510557 1.524562 0.000000 2.521392 2.403772 3.512113 1.478076 2.416337 2.503429 2.916280 0.000000 1.375455 1.205137 4.615614 2.517996 3.656454 2.844397 2.462230 1.521162 0.000000 2.795196 4.179762 3.534118 2.138700 3.228274 1.113254 2.193415 2.811663 3.105684 0.000000 3.434244 5.114197 2.410268 2.139285 2.654609 1.117244 2.190476 3.451946 3.915427 1.788726 0.000000 2.056789 3.923596 3.760784 2.758245 3.513475 2.205119 1.106521 3.322028 2.929632 3.131490 2.553419 0.000000 2.001174 4.173602 4.703336 3.427469 4.500673 2.207086 1.107508 3.892768 3.257120 2.519930 2.632970 1.815065 0.000000 3.303718 2.695490 3.719802 2.144898 2.534163 3.431234 3.749581 1.122211 2.161548 3.878477 4.249658 3.887586 4.795991 0.000000 3.191174 2.752094 4.052771 2.135846 2.992691 3.004295 3.659415 1.121519 2.151760 2.905358 3.947770 4.266388 4.490628 1.783372 0.000000 3.4147872 1.1771960 0.9324048 -10.05358 -9.99069 -9.98730 -9.97703 -1.12168 -1.05066 -0.97533 -0.92127 -0.75128 -0.73191 -0.65989 -0.57704 -0.52719 -0.51445 -0.48607 -0.46916 -0.45848 -0.44164 -0.42852 -0.40622 -0.39380 -0.38748 -0.36335 -0.35029 -0.31924 -0.27828 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10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13236 0.85930 0.95542 0.85877 1.14860 1.02918 1.26435 0.33726 0.15931 0.45148 1.13248 0.85918 0.97870 0.83008 1.13127 1.25168 1.01914 0.23688 0.38478 0.34841 1.13255 0.85903 0.98148 0.89651 1.07608 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AuxInfo=1/0/N:6,7,8,9,5,4,2,3,1/CRV:4.3,5.2,7.1,8.1/rA:15OO1O1NN2CCCC3HHHHHH/rB:;;;s3s4;s4;s1s6;s4;s1s2s8;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 2.284207 0.000000 4.792826 5.837859 0.000000 2.840913 3.677682 2.251686 0.000000 4.104532 4.751820 1.283921 1.393496 0.000000 2.511003 4.136025 2.761776 1.472656 2.537655 0.000000 1.496268 3.650170 3.848461 2.426974 3.535174 1.532261 0.000000 2.539724 2.428877 3.579842 1.465246 2.434868 2.523981 2.939318 0.000000 1.400615 1.242720 4.699362 2.528044 3.705031 2.908003 2.523605 1.541143 0.000000 2.841241 4.298313 3.500956 2.123871 3.251833 1.106069 2.191105 2.851662 3.183283 0.000000 3.468466 5.187635 2.271599 2.087764 2.593957 1.105354 2.190194 3.425162 3.947419 1.801819 0.000000 2.110303 4.060783 3.722605 2.739263 3.510470 2.186392 1.104333 3.339337 2.994833 3.108275 2.493534 0.000000 2.065213 4.334768 4.646122 3.399992 4.505921 2.195355 1.101026 3.918785 3.334479 2.500586 2.634354 1.804277 0.000000 3.300938 2.713817 3.753021 2.099965 2.490002 3.403302 3.733366 1.102904 2.165927 3.880378 4.153118 3.862842 4.785088 0.000000 3.183024 2.713418 4.141712 2.133689 3.032157 3.033762 3.672972 1.109009 2.131267 2.966145 3.951276 4.272023 4.510441 1.780748 0.000000 3.3184994 1.1494637 0.9072131 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2130 LenP2D= 8018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 4.64D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -490.312629950265 -490.337662202612 -0.025032252347 -490.429063532779 -0.091401330167 -489.871809526496 0.557254006284 -490.461322930272 -0.589513403777 -490.510709691218 -0.049386760945 -490.516409356064 -0.005699664847 -490.516623168260 -0.000213812195 -490.516631955680 -0.000008787420 -490.516636380314 -0.000004424634 -490.516648005594 -0.000011625280 -490.516647865176 0.000000140418 -490.516648067439 -0.000000202264 -490.516648093145 -0.000000025706 -490.516648102023 -0.000000008877 -490.516648103366 -0.000000001343 -490.516648103451 -0.000000000085 -490.516648103454 -0.000000000003 -490.516648103 18 4.890811352797e+02 -2.070189643493e+03 6.301515255525e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14782719. IVT= 51016 IEndB= 51016 NGot= 939524096 MDV= 925673450 LenX= 925673450 LenY= 925662605 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.82636504e-01 8.65593392e-01 -5.99394125e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 7 7 6 6 6 6 1 1 1 1 1 1 -0.005768855 0.007014723 -0.000759389 -0.050319349 -0.044921742 -0.001334050 0.090011047 0.075188725 0.011009197 -0.043963784 0.021643008 -0.017242255 -0.053626526 -0.095954945 0.006101970 0.012673086 0.007573434 -0.004528302 0.002245207 0.015990123 0.002776344 0.014746718 -0.014719456 -0.002878530 0.027894170 0.018891791 -0.000808761 -0.001292354 -0.001331631 0.004211732 -0.004891518 -0.007331522 0.001871685 0.005440512 0.002972935 -0.002074461 0.008350406 -0.000103257 0.001990291 0.001262831 0.011252285 -0.004675491 -0.002761590 0.003835530 0.006340023 0.095954945 0.028223969 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -490.534787566604 -490.534916309824 -0.000128743220 -490.534838265308 0.000078044516 -490.534920235286 -0.000081969979 -490.534924709047 -0.000004473761 -490.534925073101 -0.000000364054 -490.534925092770 -0.000000019670 -490.534925094747 -0.000000001977 -490.534925095321 -0.000000000574 -490.534925095335 -0.000000000014 -490.534925095342 -0.000000000007 -490.534925095 11 4.885153994561e+02 -2.056198869863e+03 6.235773223276e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14782066. IVT= 51016 IEndB= 51016 NGot= 939524096 MDV= 925673450 LenX= 925673450 LenY= 925662605 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= 5253 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 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 -18.831713 -18.798429 -18.782361 -14.133121 -14.094304 -10.059745 -9.996174 -9.986834 -9.978114 -1.062711 -1.030262 -0.962370 -0.908670 -0.753439 -0.722286 -0.658715 -0.580682 -0.527453 -0.511264 -0.488904 -0.468594 -0.454909 -0.433416 -0.420615 -0.401973 -0.391272 -0.382631 -0.361583 -0.341957 -0.320606 -0.281141 -0.263927 -0.240733 -0.209175 -0.114113 -0.073056 0.005672 0.060106 0.067138 0.074536 0.079188 0.089048 0.115539 0.125629 0.139325 0.152819 0.165696 0.182318 0.191474 0.203462 0.224209 0.228930 0.258539 0.269432 0.291557 0.297853 0.320565 0.331757 0.344223 0.367092 0.374795 0.408414 0.436577 0.481789 0.490794 0.522802 0.573038 0.614659 0.629686 0.645107 0.687488 0.695551 0.742714 0.754645 0.771642 0.813568 0.833508 0.862718 0.895309 0.911213 0.933333 0.965786 1.038314 1.051004 1.067152 1.117331 1.136833 1.210157 1.285732 1.366270 1.558587 1.606514 1.684875 22.333575 22.441480 22.522267 22.568413 31.265688 31.416227 41.448055 41.458605 41.520373 29.115892 29.117450 29.116899 22.049784 22.045321 15.957847 15.958994 15.956323 15.957041 2.441043 2.498043 2.724141 2.213589 1.661920 1.976166 1.705808 2.115818 1.417123 1.606195 1.591054 1.292558 1.856704 1.499462 1.685791 1.532290 2.115150 1.700727 1.578148 2.094591 2.234979 2.330738 2.290894 2.290053 2.529165 2.492176 2.232991 2.388760 2.213206 1.372623 1.601580 2.188099 1.292246 1.982970 1.423653 1.304702 1.369806 1.878510 2.090522 1.639314 1.804043 1.281267 1.500469 2.266424 1.895539 1.633205 1.726954 2.348927 1.556918 2.265136 2.043150 2.364333 2.280890 2.163736 3.167065 1.984160 2.438712 2.544301 2.397308 2.290895 2.360590 2.496022 2.590530 2.555294 2.496390 2.809715 2.853394 2.750931 2.675597 2.754159 2.576695 3.005605 2.755337 2.901393 2.658115 2.593978 2.745654 3.333082 3.157435 2.839421 3.702650 4.924307 4.961300 5.320574 57.408129 57.406931 57.383340 57.386755 80.093896 80.058639 105.849905 105.849891 105.841879 4.885153994561D+02 PT376.800S 2017-10-13T06:26:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N N C C C C H H H H H H -0.196040 -0.172594 -0.227835 -0.078205 0.053357 -0.426940 -0.282200 -0.453678 0.216824 0.253333 0.273766 0.239949 0.239123 0.290939 0.270202 0.00000 -10.05974 -9.99617 -9.98683 -9.97811 -1.06271 -1.03026 -0.96237 -0.90867 -0.75344 -0.72229 -0.65872 -0.58068 -0.52745 -0.51126 -0.48890 -0.46859 -0.45491 -0.43342 -0.42061 -0.40197 -0.39127 -0.38263 -0.36158 -0.34196 -0.32061 -0.28114 -0.26393 -0.24073 -0.20918 -0.11411 -0.07306 0.00567 0.06011 0.06714 0.07454 0.07919 0.08905 0.11554 0.12563 0.13932 0.15282 0.16570 0.18232 0.19147 0.20346 0.22421 0.22893 0.25854 0.26943 0.29156 0.29785 0.32057 0.33176 0.34422 0.36709 0.37479 0.40841 0.43658 0.48179 0.49079 0.52280 0.57304 0.61466 0.62969 0.64511 0.68749 0.69555 0.74271 0.75464 0.77164 0.81357 0.83351 0.86272 0.89531 0.91121 0.93333 0.96579 1.03831 1.05100 1.06715 1.11733 1.13683 1.21016 1.28573 1.36627 1.55859 1.60651 1.68488 22.33358 22.44148 22.52227 22.56841 31.26569 31.41623 41.44805 41.45860 41.52037 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 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 -18.83171 -18.79843 -18.78236 -14.13312 -14.09430 -10.05974 -9.99617 -9.98683 -9.97811 -1.06271 -1.03026 -0.96237 -0.90867 -0.75344 -0.72229 -0.65872 -0.58068 -0.52745 -0.51126 -0.48890 -0.46859 -0.45491 -0.43342 -0.42061 -0.40197 -0.39127 -0.38263 -0.36158 -0.34196 -0.32061 -0.28114 -0.26393 -0.24073 -0.20918 -0.11411 -0.07306 0.00567 0.06011 0.06714 0.07454 0.07919 0.08905 0.11554 0.12563 0.13932 0.15282 0.16570 0.18232 0.19147 0.20346 0.22421 0.22893 0.25854 0.26943 0.29156 0.29785 0.32057 0.33176 0.34422 0.36709 0.37479 0.40841 0.43658 0.48179 0.49079 0.52280 0.57304 0.61466 0.62969 0.64511 0.68749 0.69555 0.74271 0.75464 0.77164 0.81357 0.83351 0.86272 0.89531 0.91121 0.93333 0.96579 1.03831 1.05100 1.06715 1.11733 1.13683 1.21016 1.28573 1.36627 1.55859 1.60651 1.68488 22.33358 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5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13243 0.85927 0.95708 0.87604 1.13508 1.01714 1.25671 0.34719 0.17868 0.45626 1.13256 0.85911 0.98203 0.85324 1.13254 1.21469 1.02005 0.26372 0.37875 0.36150 1.13273 0.85893 0.98894 0.93005 1.05975 1.17567 1.06298 0.30695 0.35508 0.39540 1.15941 0.83086 0.84755 0.66349 0.94393 0.95762 1.11607 0.09673 0.11202 0.35784 1.16054 0.82958 0.96598 0.84432 0.81008 1.07195 0.79341 0.04248 0.18812 0.22295 1.17424 0.81433 0.73326 0.63194 0.95057 0.78246 0.93308 0.15003 0.07007 0.17131 1.17443 0.81422 0.75205 0.60867 0.75066 0.87253 0.95794 0.05624 0.12608 0.15925 1.17426 0.81425 0.73944 0.63154 0.79617 0.89315 0.98028 0.05981 0.12889 0.22660 1.17462 0.81409 0.80445 0.24230 0.90527 0.79681 0.73684 0.08626 0.05136 0.15473 0.50820 0.23427 0.49822 0.22157 0.51145 0.24606 0.51141 0.24547 0.50126 0.20617 0.50374 0.22221 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N N C C C C H H H H H H -0.215874 -0.198198 -0.266474 -0.085516 0.070568 -0.411285 -0.272070 -0.444382 0.233254 0.257538 0.280206 0.242485 0.243122 0.292575 0.274051 0.00000 2.53240094e-01 9.15946969e-01 -5.76950529e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6437 2.3281 -1.4665 2.8258 -78.7422 -46.9178 -48.5733 -0.7504 -2.0549 0.5713 -20.6644 11.1600 9.5044 -0.7504 -2.0549 0.5713 0.8493 2.4235 4.4474 4.6906 8.7684 -6.5920 -1.2274 -3.2364 1.1227 0.6710 -1214.7856 -367.4053 -90.9915 -47.0051 -37.1677 -29.6887 -5.9042 -14.4049 -3.2829 -253.2698 -177.6380 -78.1636 -2.3067 -6.9939 -4.7544 0 -490.5349251 7.623E-9 2.176E-4 -15.3635023,8.2971855,7.0663168,-0.5579257,-1.5277914,0.424758 C01 [X(C4H6N2O3)] 0.2532401 0.915947 -0.5769505 @ -0.000250892 -0.000511230 -0.000135651 0.000196867 0.000091147 -0.000046925 -0.000513674 -0.000498867 -0.000076470 0.000071751 0.000249700 -0.000170914 0.000570033 0.000509446 0.000138514 -0.000041840 -0.000189058 0.000188041 0.000267209 0.000278144 0.000112352 -0.000083346 0.000040365 -0.000101846 -0.000355164 0.000206221 0.000146439 0.000049079 0.000000831 0.000017549 -0.000020533 -0.000133316 -0.000086066 -0.000028447 0.000000228 -0.000034367 0.000034656 -0.000107469 0.000035558 0.000058222 0.000105006 -0.000075721 0.000046081 -0.000041148 0.000089508 124.0544 AuxInfo=1/0/N:6,7,8,9,5,4,2,3,1/CRV:4.3,5.2,7.1,8.1/rA:15OO1O1NN2CCCC3HHHHHH/rB:;;;s3s4;s4;s1s6;s4;s1s2s8;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000186796 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H6N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.0544 0 1 AuxInfo=1/0/N:6,7,8,9,5,4,2,3,1/CRV:4.3,5.2,7.1,8.1/rA:15OO1O1NN2CCCC3HHHHHH/rB:;;;s3s4;s4;s1s6;s4;s1s2s8;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25137.inp" -scrdir="/scratch/" chk=000186796-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 000186796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 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 (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| 0.000578 0.000228 0.017783 0.005530 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.160717e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 453.5712148920 102 240 102 34 34 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0544 AuxInfo=1/0/N:6,7,8,9,5,4,2,3,1/CRV:4.3,5.2,7.1,8.1/rA:15OO1O1NN2CCCC3HHHHHH/rB:;;;s3s4;s4;s1s6;s4;s1s2s8;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 2.284206 0.000000 4.792826 5.837859 0.000000 2.840913 3.677683 2.251686 0.000000 4.104532 4.751820 1.283922 1.393495 0.000000 2.511002 4.136024 2.761776 1.472656 2.537655 0.000000 1.496268 3.650169 3.848462 2.426974 3.535174 1.532261 0.000000 2.539724 2.428877 3.579842 1.465246 2.434867 2.523981 2.939318 0.000000 1.400615 1.242720 4.699362 2.528044 3.705031 2.908002 2.523604 1.541143 0.000000 2.841242 4.298313 3.500957 2.123871 3.251833 1.106070 2.191106 2.851663 3.183283 0.000000 3.468466 5.187635 2.271599 2.087764 2.593956 1.105354 2.190194 3.425162 3.947419 1.801819 0.000000 2.110303 4.060782 3.722605 2.739263 3.510470 2.186391 1.104333 3.339337 2.994832 3.108275 2.493533 0.000000 2.065214 4.334768 4.646123 3.399993 4.505921 2.195355 1.101026 3.918786 3.334479 2.500587 2.634355 1.804277 0.000000 3.300938 2.713817 3.753022 2.099965 2.490002 3.403302 3.733366 1.102903 2.165927 3.880378 4.153118 3.862841 4.785088 0.000000 3.183025 2.713418 4.141713 2.133690 3.032157 3.033762 3.672973 1.109009 2.131267 2.966146 3.951277 4.272023 4.510442 1.780748 0.000000 C4H6N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0544 AuxInfo=1/0/N:6,7,8,9,5,4,2,3,1/CRV:4.3,5.2,7.1,8.1/rA:15OO1O1NN2CCCC3HHHHHH/rB:;;;s3s4;s4;s1s6;s4;s1s2s8;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;; 3.3184997 1.1494636 0.9072130 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= 2211 NPrTT= 11532 LenC2= 2130 LenP2D= 8018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 4.64D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -490.309520986595 -490.305844527096 0.003676459499 -490.413968919222 -0.108124392126 -489.621586709054 0.792382210168 -490.455192002008 -0.833605292954 -490.486949870350 -0.031757868343 -490.519642720364 -0.032692850013 -490.533783126415 -0.014140406052 -490.534705248528 -0.000922122113 -490.534868629788 -0.000163381259 -490.534872079766 -0.000003449978 -490.534924220809 -0.000052141043 -490.534923628624 0.000000592185 -490.534924369104 -0.000000740480 -490.534924313628 0.000000055476 -490.534924385239 -0.000000071611 -490.534924387523 -0.000000002284 -490.534924387671 -0.000000000148 -490.534924387697 -0.000000000025 -490.534924387685 0.000000000011 -490.534924388 20 4.885154195988e+02 -2.056198916585e+03 6.235773577069e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14782234. IVT= 51184 IEndB= 51184 NGot= 402653184 MDV= 388802370 LenX= 388802370 LenY= 388791525 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14774524. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.82D-15 2.08D-09 XBig12= 2.41D+02 1.13D+01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.82D-15 2.08D-09 XBig12= 2.30D+02 3.48D+00. 45 vectors produced by pass 2 Test12= 4.82D-15 2.08D-09 XBig12= 5.40D-01 1.43D-01. 45 vectors produced by pass 3 Test12= 4.82D-15 2.08D-09 XBig12= 3.76D-04 2.63D-03. 32 vectors produced by pass 4 Test12= 4.82D-15 2.08D-09 XBig12= 7.91D-08 3.84D-05. 5 vectors produced by pass 5 Test12= 4.82D-15 2.08D-09 XBig12= 5.34D-12 2.44D-07. 1 vectors produced by pass 6 Test12= 4.82D-15 2.08D-09 XBig12= 9.56D-16 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 218 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.581 -5.623 67.908 5.225 1.163 43.573 205.220 -21.625 122.145 24.429 3.209 72.900 (Enter /mnt/data/applications/G09/g09/l716.exe) PT280.100S 2017-10-13T06:27:33.000+02:00 -18.83171 -18.79843 -18.78236 -14.13312 -14.09430 -10.05975 -9.99617 -9.98684 -9.97811 -1.06271 -1.03026 -0.96237 -0.90867 -0.75344 -0.72229 -0.65871 -0.58068 -0.52745 -0.51126 -0.48890 -0.46859 -0.45491 -0.43342 -0.42061 -0.40197 -0.39127 -0.38263 -0.36158 -0.34196 -0.32060 -0.28114 -0.26393 -0.24073 -0.20917 -0.11411 -0.07306 0.00567 0.06011 0.06714 0.07454 0.07919 0.08905 0.11554 0.12565 0.13932 0.15282 0.16570 0.18231 0.19149 0.20347 0.22422 0.22894 0.25854 0.26942 0.29156 0.29785 0.32059 0.33176 0.34423 0.36712 0.37480 0.40843 0.43661 0.48178 0.49080 0.52281 0.57303 0.61465 0.62967 0.64511 0.68750 0.69556 0.74273 0.75466 0.77165 0.81355 0.83355 0.86272 0.89533 0.91123 0.93333 0.96578 1.03831 1.05102 1.06715 1.11733 1.13681 1.21015 1.28574 1.36628 1.55858 1.60650 1.68487 22.33357 22.44148 22.52226 22.56841 31.26569 31.41623 41.44806 41.45861 41.52037 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N N C C C C H H H H H H -0.215846 -0.198185 -0.266470 -0.085519 0.070548 -0.411105 -0.272240 -0.444337 0.233199 0.257503 0.280166 0.242527 0.243144 0.292557 0.274057 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O N N C C C C -0.215846 -0.198185 -0.266470 -0.085519 0.070548 0.126563 0.213431 0.122278 0.233199 0.00000 -3.03360163e-01 8.71614708e-01 6.19756053e-01 9.05808934e+01 -5.62260830e+00 6.79080075e+01 5.22529696e+00 1.16270589e+00 4.35732771e+01 -4.6873 -0.0006 -0.0005 0.0004 11.1264 12.9364 54.0890 96.4696 172.9744 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 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 53.9519 96.4660 172.9740 262.9966 295.3627 342.4487 385.3195 416.0001 480.4321 523.3295 601.8515 709.4791 732.3302 783.7660 892.3672 944.2936 947.6334 1008.0682 1048.9697 1091.1479 1135.1533 1185.0610 1215.3741 1247.7387 1301.0562 1318.3924 1328.3780 1352.3337 1373.0021 1442.8752 1454.1712 1470.6659 1669.9486 2982.3173 3002.2665 3031.0344 3071.1060 3082.0611 3113.9586 5.6892 4.7632 3.1488 4.3540 3.6903 3.5921 6.7132 7.7412 4.8517 3.4386 4.5100 2.9181 5.1229 4.0298 3.5667 3.0278 2.2040 2.5568 2.8756 2.1769 3.8272 1.2549 1.3985 2.1329 1.5701 1.8804 1.5037 1.7597 2.0181 1.0786 1.0874 1.0889 12.3111 1.0669 1.0599 1.0620 1.1011 1.0932 1.1071 0.0098 0.0261 0.0555 0.1774 0.1897 0.2482 0.5873 0.7893 0.6598 0.5549 0.9625 0.8654 1.6188 1.4585 1.6734 1.5907 1.1661 1.5308 1.8643 1.5271 2.9056 1.0383 1.2171 1.9564 1.5660 1.9257 1.5633 1.8961 2.2415 1.3230 1.3548 1.3877 20.2280 5.5908 5.6289 5.7484 6.1188 6.1183 6.3249 14.0713 2.5906 12.7304 11.4677 0.8138 2.9816 0.2313 3.5905 1.9563 6.7150 4.0133 12.9530 21.8242 20.1262 8.7281 153.0432 10.0932 94.6671 25.7502 62.2841 164.7323 13.5839 30.2344 36.0219 45.8683 39.3323 10.8433 62.7849 33.7667 14.9757 20.1477 7.8442 301.6563 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