Gaussian 09 GINC-KIMIK2077 CBGUSER 000236274 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:24OON2N2C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3;s4s5;s1s3;s2s4s7;s5;s6;s9;s10s11;s1;s2;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20739.inp" -scrdir="/scratch/" chk=000236274.chk nprocshared=4 mem=3GB #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 000236274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 6 7 9 9 10 10 11 11 12 13 13 13 14 14 14 7 13 8 14 5 7 6 8 6 9 10 8 11 15 12 16 12 17 18 19 20 21 22 23 24 1.3554 1.462 1.3554 1.462 1.4056 1.3232 1.4056 1.3232 1.4274 1.4216 1.4216 1.4835 1.379 1.0906 1.379 1.0906 1.4193 1.0898 1.0898 1.0955 1.0944 1.0944 1.0944 1.0944 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 5 6 3 3 6 4 4 5 1 1 3 2 2 4 5 5 11 6 6 12 9 9 12 10 10 11 1 1 1 19 19 20 2 2 2 22 22 23 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 7 8 6 9 9 5 10 10 3 8 8 4 7 7 11 15 15 12 16 16 12 17 17 11 18 18 19 20 21 20 21 21 22 23 24 23 24 24 116.599 116.5989 117.2425 117.2425 121.0148 119.3035 119.6817 121.0148 119.3036 119.6816 123.2394 115.018 121.7426 123.2393 115.018 121.7427 119.426 118.7119 121.8621 119.4261 118.7118 121.8622 120.8923 120.2842 118.8235 120.8923 120.2842 118.8235 101.1798 109.8764 109.8771 112.2625 112.2624 110.9594 109.8775 109.8758 101.1798 110.9594 112.2623 112.2627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 14 14 8 8 8 7 7 5 5 8 8 6 6 3 3 9 9 3 3 6 6 4 4 5 5 1 1 3 3 5 5 15 15 6 6 16 16 9 9 17 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 7 7 13 13 13 8 8 14 14 14 5 5 7 7 6 6 8 8 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 3 8 19 20 21 4 7 22 23 24 6 9 1 8 5 10 2 7 4 10 4 10 11 15 11 15 12 16 12 16 2 4 2 4 12 17 12 17 11 18 11 18 10 18 10 18 -0.0001 -179.9998 -179.997 61.1807 -61.1746 0.0012 180.0 61.1693 -61.186 179.9918 -0.0001 -179.9999 -179.9996 0.0001 -0.0001 179.9999 179.9987 0.0 0.0002 -179.9998 179.9999 0.0 179.9997 -0.0002 0.0 -180.0 -179.9999 0.0001 0.0001 -180.0 0.001 179.9997 -179.9987 0.0 0.0001 -179.9997 -180.0 0.0002 0.0 -179.9998 -180.0 0.0002 -0.0001 179.9998 179.9997 -0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5068 LenP2D= 17440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.38D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00872 0.00872 0.01423 0.01714 0.01754 0.01755 0.01757 0.01858 0.01980 0.01983 0.02096 0.02101 0.02151 0.02222 0.02282 0.02282 0.02294 0.10093 0.10121 0.10631 0.10631 0.15254 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16034 0.17128 0.22000 0.22442 0.23209 0.24491 0.25000 0.25000 0.25000 0.25000 0.25007 0.27509 0.29412 0.34182 0.34199 0.34308 0.34308 0.34308 0.34566 0.34739 0.34758 0.34840 0.34937 0.36721 0.37629 0.39627 0.39971 0.40859 0.42182 0.43157 0.43217 0.47570 0.49081 0.51725 0.53886 0.59004 0.59999 RFO step: Lambda=-5.46740845D-05 EMin= 8.72259942D-03 1 2 3 0.00144396 0.00000238 0.00000000 0.00000162 0.00000080 0.00000080 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 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 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 2.59756 2.79861 2.59756 2.79861 2.64484 2.51114 2.64484 2.51114 2.72569 2.69141 2.69141 2.77336 2.65113 2.06860 2.65113 2.06860 2.70144 2.07069 2.07069 2.07730 2.08582 2.08582 2.08582 2.08582 2.07730 2.02494 2.02494 2.05835 2.05835 2.10221 2.09262 2.08835 2.10221 2.09263 2.08835 2.12256 2.03800 2.12262 2.12256 2.03800 2.12262 2.09252 2.06218 2.12849 2.09252 2.06218 2.12849 2.10232 2.09521 2.08566 2.10232 2.09521 2.08566 1.82072 1.92664 1.92664 1.94350 1.94350 1.90214 1.92664 1.92663 1.82072 1.90214 1.94350 1.94349 -0.00001 3.14159 -3.14156 1.05208 -1.05202 0.00002 -3.14158 1.05197 -1.05213 3.14152 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00202 0.00000 0.00202 0.00000 -0.00135 0.00036 -0.00135 0.00036 0.00118 -0.00067 -0.00067 -0.00137 -0.00084 -0.00012 -0.00084 -0.00012 -0.00113 -0.00026 -0.00026 -0.00011 -0.00037 -0.00037 -0.00037 -0.00037 -0.00011 0.00036 0.00036 0.00000 0.00000 -0.00009 0.00036 -0.00027 -0.00009 0.00036 -0.00027 -0.00018 0.00008 0.00009 -0.00018 0.00008 0.00009 -0.00001 0.00025 -0.00024 -0.00001 0.00025 -0.00024 0.00027 -0.00038 0.00010 0.00027 -0.00038 0.00010 -0.00037 0.00003 0.00003 0.00020 0.00019 -0.00009 0.00003 0.00003 -0.00037 -0.00009 0.00019 0.00020 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00127 -0.00105 0.00127 -0.00105 -0.00108 0.00060 -0.00108 0.00060 0.00122 -0.00070 -0.00070 -0.00291 0.00049 0.00018 0.00049 0.00018 -0.00030 0.00003 0.00003 -0.00013 0.00045 0.00045 0.00045 0.00045 -0.00013 -0.00299 -0.00299 0.00056 0.00056 -0.00054 0.00058 -0.00004 -0.00054 0.00058 -0.00004 -0.00006 0.00007 -0.00002 -0.00006 0.00007 -0.00002 0.00000 0.00014 -0.00014 0.00000 0.00014 -0.00014 0.00004 -0.00073 0.00069 0.00004 -0.00073 0.00069 -0.00249 -0.00003 -0.00003 0.00115 0.00115 0.00018 -0.00003 -0.00003 -0.00249 0.00018 0.00115 0.00115 0.00000 0.00000 0.00000 0.00010 -0.00010 0.00000 0.00000 0.00010 -0.00009 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00435 0.00120 0.00435 0.00120 -0.00315 0.00052 -0.00315 0.00052 0.00347 -0.00129 -0.00129 -0.00369 -0.00164 -0.00040 -0.00164 -0.00040 -0.00287 -0.00071 -0.00071 -0.00021 -0.00125 -0.00124 -0.00124 -0.00125 -0.00021 0.00326 0.00326 -0.00001 -0.00001 -0.00038 0.00115 -0.00077 -0.00038 0.00115 -0.00077 -0.00126 0.00087 0.00039 -0.00126 0.00087 0.00039 0.00009 0.00160 -0.00169 0.00009 0.00160 -0.00169 0.00068 -0.00185 0.00117 0.00068 -0.00185 0.00117 -0.00035 0.00034 0.00034 0.00061 0.00061 -0.00147 0.00034 0.00034 -0.00035 -0.00147 0.00061 0.00062 0.00001 0.00000 -0.00001 -0.00071 0.00069 -0.00001 0.00001 -0.00067 0.00073 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00562 0.00015 0.00562 0.00015 -0.00424 0.00112 -0.00423 0.00112 0.00468 -0.00199 -0.00199 -0.00660 -0.00115 -0.00022 -0.00115 -0.00022 -0.00317 -0.00068 -0.00068 -0.00034 -0.00080 -0.00080 -0.00080 -0.00080 -0.00034 0.00027 0.00027 0.00055 0.00055 -0.00092 0.00173 -0.00081 -0.00092 0.00173 -0.00081 -0.00132 0.00094 0.00038 -0.00132 0.00094 0.00038 0.00009 0.00174 -0.00183 0.00009 0.00174 -0.00183 0.00072 -0.00258 0.00186 0.00072 -0.00258 0.00186 -0.00284 0.00031 0.00031 0.00176 0.00176 -0.00129 0.00031 0.00031 -0.00284 -0.00129 0.00176 0.00176 0.00000 0.00000 -0.00001 -0.00062 0.00059 -0.00001 0.00001 -0.00056 0.00064 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.60318 2.79876 2.60318 2.79876 2.64061 2.51226 2.64061 2.51226 2.73037 2.68942 2.68942 2.76675 2.64998 2.06838 2.64998 2.06838 2.69826 2.07000 2.07000 2.07696 2.08502 2.08502 2.08502 2.08502 2.07696 2.02521 2.02521 2.05890 2.05890 2.10129 2.09436 2.08754 2.10129 2.09436 2.08754 2.12124 2.03894 2.12300 2.12124 2.03894 2.12300 2.09260 2.06392 2.12666 2.09260 2.06392 2.12666 2.10304 2.09263 2.08752 2.10304 2.09263 2.08752 1.81788 1.92695 1.92695 1.94525 1.94526 1.90085 1.92695 1.92694 1.81788 1.90085 1.94526 1.94525 0.00000 3.14159 -3.14158 1.05146 -1.05143 0.00001 -3.14158 1.05140 -1.05149 3.14155 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002017 0.000441 0.005071 0.001444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.542156e-05 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 1 1 2 2 3 3 4 4 5 5 6 7 9 9 10 10 11 11 12 13 13 13 14 14 14 7 13 8 14 5 7 6 8 6 9 10 8 11 15 12 16 12 17 18 19 20 21 22 23 24 1.3746 1.481 1.3746 1.481 1.3996 1.3288 1.3996 1.3288 1.4424 1.4242 1.4242 1.4676 1.4029 1.0947 1.4029 1.0947 1.4295 1.0958 1.0958 1.0993 1.1038 1.1038 1.1038 1.1038 1.0993 -DE/DX = 0.002|-DE/DX = 0.0|-DE/DX = 0.002|-DE/DX = 0.0|-DE/DX = -0.0014|-DE/DX = 0.0004|-DE/DX = -0.0014|-DE/DX = 0.0004|-DE/DX = 0.0012|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0014|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0011|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-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 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 8 5 6 3 3 6 4 4 5 1 1 3 2 2 4 5 5 11 6 6 12 9 9 12 10 10 11 1 1 1 19 19 20 2 2 2 22 22 23 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 7 8 6 9 9 5 10 10 3 8 8 4 7 7 11 15 15 12 16 16 12 17 17 11 18 18 19 20 21 20 21 21 22 23 24 23 24 24 116.0206 116.0206 117.935 117.935 120.4478 119.8986 119.6537 120.4478 119.8986 119.6536 121.6138 116.7689 121.6173 121.6138 116.7689 121.6172 119.8923 118.1542 121.9535 119.8923 118.1542 121.9535 120.454 120.0465 119.4995 120.4541 120.0465 119.4994 104.3195 110.3881 110.3882 111.3541 111.3543 108.9843 110.3883 110.388 104.3194 108.9843 111.3543 111.3541 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002 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 13 13 7 7 7 14 14 8 8 8 7 7 5 5 8 8 6 6 3 3 9 9 3 3 6 6 4 4 5 5 1 1 3 3 5 5 15 15 6 6 16 16 9 9 17 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 7 7 13 13 13 8 8 14 14 14 5 5 7 7 6 6 8 8 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 3 8 19 20 21 4 7 22 23 24 6 9 1 8 5 10 2 7 4 10 4 10 11 15 11 15 12 16 12 16 2 4 2 4 12 17 12 17 11 18 11 18 10 18 10 -0.0003 179.9999 -179.9984 60.2796 -60.2762 0.001 -179.9995 60.2733 -60.2825 179.9957 0.0001 180.0001 180.0002 -0.0001 -0.0002 -180.0002 -180.0003 0.0002 0.0 180.0 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13233 0.85932 0.95085 0.88208 1.12599 1.03818 1.27895 0.30352 0.18514 0.45966 1.13233 0.85932 0.95085 0.88209 1.12601 1.03817 1.27895 0.30353 0.18512 0.45966 1.15967 0.83036 0.87683 0.75887 0.92027 1.15178 0.87666 -0.13430 0.28802 0.31121 1.15967 0.83036 0.87683 0.75887 0.92027 1.15178 0.87666 -0.13430 0.28802 0.31121 1.17434 0.81397 0.76593 0.35685 0.88356 0.90529 0.80724 -0.06532 0.04492 0.22140 1.17434 0.81397 0.76593 0.35685 0.88357 0.90528 0.80724 -0.06533 0.04493 0.22140 1.17435 0.81408 0.78213 0.28043 0.83487 0.89302 0.81963 0.00351 0.17675 0.19610 1.17435 0.81408 0.78213 0.28043 0.83488 0.89301 0.81963 0.00352 0.17674 0.19610 1.17436 0.81403 0.75547 0.53302 0.91669 0.95063 0.76135 0.02302 0.17295 0.23286 1.17436 0.81403 0.75547 0.53302 0.91669 0.95063 0.76136 0.02302 0.17294 0.23286 1.17438 0.81415 0.75605 0.51726 0.94418 0.91964 0.75840 0.10436 -0.01177 0.24538 1.17438 0.81415 0.75605 0.51726 0.94418 0.91964 0.75840 0.10437 -0.01178 0.24538 1.17435 0.81426 0.75529 0.67175 0.98607 0.67151 0.98490 0.19805 0.05435 0.19966 1.17435 0.81426 0.75529 0.67175 0.98607 0.67150 0.98490 0.19805 0.05435 0.19966 0.51424 0.22842 0.51424 0.22842 0.51840 0.24802 0.51840 0.24802 0.51511 0.25028 0.51328 0.24695 0.51328 0.24695 0.51328 0.24695 0.51329 0.24695 0.51511 0.25028 0.0171 0.0000 0.0000 0.0171 -72.4203 -68.4908 -83.0261 0.0002 0.0003 0.0002 2.2255 6.1549 -8.3804 0.0002 0.0003 0.0002 -29.5515 -0.0012 -0.0080 30.9715 0.0043 -0.0049 11.7931 0.0004 -0.0018 0.0002 -2284.7901 -1184.0033 -96.8627 0.0316 -0.0315 0.0082 -0.0042 -0.0356 -0.0060 -478.8293 -464.9803 -230.9242 0.0007 -0.0062 0.0084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:24OON2N2C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3;s4s5;s1s3;s2s4s7;s5;s6;s9;s10s11;s1;s2;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.705791 0.000000 2.360127 3.648438 0.000000 3.648438 2.360127 2.860863 0.000000 3.620957 4.124813 1.399589 2.466836 0.000000 4.124813 3.620957 2.466836 1.399589 1.442372 0.000000 1.374568 2.420836 1.328838 2.442213 2.338206 2.753911 0.000000 2.420836 1.374568 2.442213 1.328838 2.753911 2.338205 1.467597 0.000000 4.803684 5.548999 2.444281 3.759354 1.424232 2.478226 3.642223 4.177426 0.000000 5.548999 4.803685 3.759354 2.444282 2.478225 1.424232 4.177426 3.642224 2.851666 0.000000 6.046263 6.358092 3.723073 4.236861 2.447076 2.837272 4.785277 4.999687 1.402917 2.458606 0.000000 6.358092 6.046264 4.236860 3.723074 2.837271 2.447077 4.999686 4.785277 2.458605 1.402917 1.429538 0.000000 1.480961 4.186670 2.728105 4.863783 4.127658 5.021170 2.422554 3.766473 4.986662 6.405350 6.356719 6.964892 0.000000 4.186670 1.480961 4.863784 2.728106 5.021171 4.127659 3.766473 2.422554 6.405351 4.986665 6.964894 6.356721 5.667460 0.000000 4.915090 6.147839 2.650036 4.630562 2.167480 3.459460 3.971620 4.813605 1.094658 3.946053 2.189051 3.463690 4.765473 7.160661 0.000000 6.147839 4.915091 4.630562 2.650037 3.459459 2.167480 4.813606 3.971621 3.946053 1.094658 3.463690 2.189051 7.160660 4.765476 5.040232 0.000000 6.966898 7.438120 4.610712 5.332509 3.442312 3.932933 5.762504 6.073564 2.169858 3.444153 1.095760 2.187907 7.124137 8.060470 2.530971 4.364644 0.000000 7.438119 6.966899 5.332508 4.610712 3.932932 3.442312 6.073564 5.762504 3.444153 2.169858 2.187907 1.095760 8.060468 7.124139 4.364644 2.530970 2.508675 0.000000 2.051071 4.592199 3.797310 5.680534 5.194362 5.998362 3.292662 4.471907 6.085677 7.404525 7.453209 8.029271 1.099258 6.047114 5.847407 8.101737 8.222654 9.124892 0.000000 2.133187 4.682939 2.701454 5.066885 4.022307 5.044144 2.724441 4.104757 4.711021 6.364756 6.084355 6.797159 1.103768 6.133572 4.386285 7.184231 6.780063 7.879252 1.819421 0.000000 2.133189 4.682940 2.701413 5.066863 4.022265 5.044110 2.724418 4.104742 4.710973 6.364721 6.084308 6.797117 1.103768 6.133570 4.386234 7.184199 6.780015 7.879210 1.819422 1.797014 0.000000 4.682937 2.133190 5.066843 2.701380 5.044082 4.022231 4.104728 2.724399 6.364691 4.710936 6.797084 6.084272 6.133567 1.103768 7.184172 4.386196 7.879177 6.779977 6.586629 6.669689 6.423047 0.000000 4.682943 2.133187 5.066907 2.701489 5.044175 4.022344 4.104772 2.724460 6.364790 4.711064 6.797198 6.084397 6.133575 1.103768 7.184261 4.386329 7.879291 6.780106 6.586624 6.423058 6.669705 1.797014 0.000000 4.592198 2.051071 5.680534 3.797311 5.998362 5.194363 4.471906 3.292662 7.404525 6.085679 8.029273 7.453211 6.047114 1.099258 8.101737 5.847410 9.124893 8.222657 6.238989 6.586633 6.586619 1.819423 1.819420 0.000000 1.0629345 0.5423350 0.3607776 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5068 LenP2D= 17386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.69D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.959196221908 -645.919549607048 0.039646614860 -646.116071510333 -0.196521903285 -646.100768409173 0.015303101160 -646.158236134200 -0.057467725027 -646.166664127550 -0.008427993350 -646.167437179494 -0.000773051944 -646.167503775058 -0.000066595565 -646.167507666465 -0.000003891406 -646.167442199345 0.000065467120 -646.167442353360 -0.000000154015 -646.167442398819 -0.000000045459 -646.167442492421 -0.000000093602 -646.167442523284 -0.000000030863 -646.167442524108 -0.000000000824 -646.167442524119 -0.000000000010 -646.167442524118 0.000000000001 -646.167442524 17 6.435759879232e+02 -3.212545152885e+03 1.070524450875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.72123465e-03 1.98249652e-06 -5.71061487e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.006756843 -0.002948513 -0.000000698 0.006756331 0.002948563 -0.000002205 -0.003740428 0.000726473 0.000000209 -0.003739684 -0.000726354 0.000000152 0.005270159 0.012167687 -0.000000233 0.005268224 -0.012167388 -0.000000786 -0.008724598 -0.021272389 -0.000000311 -0.008722391 0.021272377 0.000002183 0.013517274 0.007410617 0.000000590 0.013518254 -0.007412931 0.000000332 -0.015843032 -0.003045252 -0.000000651 -0.015843913 0.003047087 -0.000000116 0.008644824 -0.001332397 0.000000176 0.008644752 0.001331501 -0.000000639 0.001099833 0.002328409 -0.000000015 0.001099520 -0.002328094 0.000000028 -0.003173683 0.002484979 0.000000130 -0.003173609 -0.002484610 -0.000000313 0.001484543 0.007636484 0.000000459 -0.002645536 0.004656047 0.003054168 -0.002645932 0.004655348 -0.003054080 -0.002646294 -0.004654324 -0.003053413 -0.002645503 -0.004656594 0.003054216 0.001484047 -0.007636727 0.000000814 0.021272389 0.006470346 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -646.171588270638 -646.171823290668 -0.000235020030 -646.171786126494 0.000037164174 -646.171837999459 -0.000051872965 -646.171839151903 -0.000001152443 -646.171727604700 0.000111547203 -646.171727872868 -0.000000268168 -646.171727778113 0.000000094754 -646.171727914301 -0.000000136187 -646.171727918734 -0.000000004434 -646.171727919334 -0.000000000599 -646.171727919369 -0.000000000035 -646.171727919368 0.000000000000 -646.171727919 13 6.431676119956e+02 -3.202287321434e+03 1.065648768324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13237 0.85929 0.95214 0.89198 1.12356 1.02062 1.27989 0.31442 0.18966 0.46290 1.13237 0.85929 0.95214 0.89198 1.12358 1.02060 1.27989 0.31443 0.18965 0.46290 1.15967 0.83036 0.87724 0.75790 0.92067 1.15326 0.87445 -0.13358 0.29008 0.31180 1.15967 0.83036 0.87724 0.75790 0.92067 1.15326 0.87445 -0.13358 0.29009 0.31180 1.17436 0.81398 0.76630 0.36316 0.88385 0.90222 0.80373 -0.06790 0.05032 0.22127 1.17436 0.81398 0.76630 0.36316 0.88386 0.90221 0.80373 -0.06791 0.05033 0.22127 1.17436 0.81409 0.78146 0.28389 0.83113 0.88973 0.82081 0.00739 0.15963 0.19674 1.17436 0.81409 0.78146 0.28389 0.83114 0.88972 0.82081 0.00740 0.15962 0.19674 1.17439 0.81405 0.75496 0.54645 0.90935 0.94613 0.75787 0.01655 0.16893 0.23690 1.17439 0.81405 0.75496 0.54645 0.90934 0.94614 0.75787 0.01656 0.16893 0.23690 1.17442 0.81417 0.75591 0.53169 0.93585 0.91288 0.75294 0.10465 -0.00751 0.24925 1.17442 0.81417 0.75591 0.53169 0.93585 0.91288 0.75294 0.10467 -0.00752 0.24925 1.17437 0.81429 0.75266 0.67738 0.98340 0.66466 0.97855 0.20183 0.05868 0.20308 1.17437 0.81429 0.75266 0.67738 0.98340 0.66465 0.97855 0.20182 0.05868 0.20308 0.51237 0.23387 0.51237 0.23387 0.51530 0.25373 0.51530 0.25373 0.51319 0.25193 0.50953 0.25130 0.50953 0.25130 0.50953 0.25130 0.50953 0.25130 0.51319 0.25193 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 O O N N C C C C C C C C C C H H H H H H H H H H -0.226820 -0.226820 -0.041868 -0.041867 0.088709 0.088709 0.040759 0.040759 -0.325583 -0.325583 -0.224254 -0.224254 -0.508902 -0.508902 0.253758 0.253757 0.230971 0.230971 0.234885 0.239172 0.239173 0.239174 0.239171 0.234886 0.00000 -1.64554719e-01 5.80184675e-06 -1.69031662e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4183 0.0000 0.0000 0.4183 -73.7025 -67.1344 -83.4348 0.0002 0.0002 0.0002 1.0547 7.6228 -8.6775 0.0002 0.0002 0.0002 -40.0645 -0.0015 -0.0091 32.0708 0.0046 -0.0051 10.3204 0.0005 -0.0019 0.0003 -2296.8305 -1197.2282 -97.7541 0.0326 -0.0293 0.0076 -0.0040 -0.0350 -0.0057 -475.5493 -466.9477 -239.3851 0.0004 -0.0055 0.0084 0 -646.1717279 4.268E-9 8.289E-4 0.7841572,5.6673845,-6.4515418,0.0001737,0.0001372,0.0001347 C01 [X(C10H10N2O2)] -0.1645547 0.0000058 -0.0000169 @ 0.001700308 0.001120903 -0.000000301 0.001700156 -0.001121097 -0.000000885 -0.001325202 -0.000551340 -0.000000111 -0.001325180 0.000551390 -0.000000187 0.000568597 0.002462492 -0.000000034 0.000568302 -0.002462481 -0.000000202 -0.001447718 -0.002774805 0.000000285 -0.001447375 0.002774950 0.000001010 -0.000057164 -0.000620899 0.000000047 -0.000057045 0.000620897 0.000000056 0.000467096 -0.000911498 -0.000000016 0.000467154 0.000911470 0.000000058 -0.000076943 0.000554925 0.000000139 -0.000076966 -0.000554861 0.000000438 -0.000239602 -0.000118491 -0.000000030 -0.000239619 0.000118495 -0.000000013 0.000340798 0.000075376 0.000000021 0.000340786 -0.000075428 -0.000000006 -0.000040628 -0.000290357 0.000000009 0.000055149 -0.000132115 -0.000369476 0.000055266 -0.000132104 0.000369395 0.000055383 0.000132095 0.000369291 0.000055055 0.000132130 -0.000369548 -0.000040609 0.000290356 0.000000058 180.11919999999992 AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:24OON2N2C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3;s4s5;s1s3;s2s4s7;s5;s6;s9;s10s11;s1;s2;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000236274 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:24OON2N2C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3;s4s5;s1s3;s2s4s7;s5;s6;s9;s10s11;s1;s2;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21089.inp" -scrdir="/scratch/" chk=000236274-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 000236274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.002775 0.000829 0.006316 0.002286 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.783751e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 847.2992063116 160 376 160 50 50 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 24 24 24 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 0 180.11919999999992 AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:24OON2N2C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3;s4s5;s1s3;s2s4s7;s5;s6;s9;s10s11;s1;s2;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.705791 0.000000 2.360127 3.648437 0.000000 3.648438 2.360127 2.860863 0.000000 3.620957 4.124814 1.399589 2.466837 0.000000 4.124814 3.620957 2.466836 1.399589 1.442373 0.000000 1.374569 2.420836 1.328837 2.442213 2.338206 2.753911 0.000000 2.420837 1.374568 2.442213 1.328838 2.753912 2.338205 1.467597 0.000000 4.803683 5.548999 2.444281 3.759354 1.424231 2.478226 3.642223 4.177426 0.000000 5.548999 4.803684 3.759353 2.444281 2.478226 1.424232 4.177425 3.642223 2.851667 0.000000 6.046264 6.358093 3.723073 4.236861 2.447076 2.837272 4.785277 4.999687 1.402917 2.458607 0.000000 6.358092 6.046264 4.236860 3.723074 2.837271 2.447077 4.999686 4.785278 2.458606 1.402918 1.429538 0.000000 1.480961 4.186670 2.728105 4.863783 4.127658 5.021170 2.422554 3.766473 4.986662 6.405350 6.356719 6.964893 0.000000 4.186670 1.480961 4.863784 2.728107 5.021172 4.127660 3.766473 2.422555 6.405352 4.986664 6.964895 6.356722 5.667460 0.000000 4.915090 6.147839 2.650036 4.630562 2.167480 3.459460 3.971620 4.813605 1.094658 3.946054 2.189052 3.463690 4.765473 7.160662 0.000000 6.147839 4.915091 4.630561 2.650036 3.459459 2.167479 4.813605 3.971620 3.946053 1.094657 3.463690 2.189052 7.160660 4.765476 5.040232 0.000000 6.966898 7.438119 4.610711 5.332508 3.442311 3.932932 5.762503 6.073564 2.169858 3.444154 1.095759 2.187906 7.124136 8.060470 2.530971 4.364644 0.000000 7.438119 6.966899 5.332508 4.610713 3.932932 3.442312 6.073563 5.762504 3.444153 2.169859 2.187907 1.095760 8.060468 7.124140 4.364644 2.530971 2.508675 0.000000 2.051071 4.592200 3.797311 5.680534 5.194363 5.998362 3.292663 4.471907 6.085677 7.404525 7.453210 8.029272 1.099258 6.047115 5.847407 8.101737 8.222654 9.124892 0.000000 2.133187 4.682939 2.701454 5.066885 4.022307 5.044144 2.724441 4.104757 4.711020 6.364756 6.084355 6.797159 1.103768 6.133572 4.386284 7.184230 6.780062 7.879251 1.819421 0.000000 2.133188 4.682940 2.701412 5.066863 4.022265 5.044110 2.724418 4.104742 4.710972 6.364720 6.084308 6.797117 1.103768 6.133570 4.386233 7.184198 6.780014 7.879209 1.819423 1.797014 0.000000 4.682937 2.133189 5.066843 2.701380 5.044083 4.022231 4.104727 2.724399 6.364691 4.710936 6.797084 6.084272 6.133567 1.103768 7.184172 4.386196 7.879176 6.779978 6.586629 6.669688 6.423046 0.000000 4.682943 2.133186 5.066906 2.701489 5.044175 4.022343 4.104771 2.724460 6.364789 4.711062 6.797197 6.084397 6.133574 1.103768 7.184260 4.386329 7.879289 6.780106 6.586624 6.423057 6.669705 1.797014 0.000000 4.592199 2.051071 5.680533 3.797311 5.998363 5.194363 4.471906 3.292662 7.404525 6.085678 8.029273 7.453211 6.047113 1.099257 8.101737 5.847409 9.124893 8.222657 6.238989 6.586633 6.586618 1.819422 1.819420 0.000000 C10H10N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2/rA:24OON2N2C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s3;s4s5;s1s3;s2s4s7;s5;s6;s9;s10s11;s1;s2;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0629345 0.5423350 0.3607776 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= 5460 NPrTT= 28290 LenC2= 5068 LenP2D= 17386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.69D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.974012763581 -645.930630509567 0.043382254014 -646.122351320294 -0.191720810727 -646.108573885087 0.013777435208 -646.162386115493 -0.053812230407 -646.170967222019 -0.008581106526 -646.171763812016 -0.000796589997 -646.171833847008 -0.000070034992 -646.171838938570 -0.000005091561 -646.171727572982 0.000111365588 -646.171727680129 -0.000000107147 -646.171727778353 -0.000000098225 -646.171727888123 -0.000000109769 -646.171727924226 -0.000000036103 -646.171727925208 -0.000000000982 -646.171727925225 -0.000000000016 -646.171727925233 -0.000000000008 -646.171727925 17 6.431676116609e+02 -3.202287299288e+03 1.065648753391e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047422. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.33D-15 1.33D-09 XBig12= 6.91D+02 2.09D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.33D-15 1.33D-09 XBig12= 2.68D+02 2.98D+00. 72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 1.41D+00 1.41D-01. 72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 7.84D-04 4.75D-03. 56 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 1.64D-07 4.69D-05. 11 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 1.52D-11 5.04D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 1.07D-15 5.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 357 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.502 0.000 141.653 0.004 0.001 59.030 466.845 0.000 270.392 0.011 0.001 88.776 (Enter /mnt/data/applications/G09/g09/l716.exe) PT971.200S 2017-12-16T09:43:33.000+01:00 -18.80681 -18.80681 -14.01131 -14.01130 -10.00796 -10.00780 -9.94878 -9.94856 -9.94754 -9.94754 -9.91315 -9.91289 -9.91000 -9.90998 -1.00293 -0.98325 -0.89555 -0.83487 -0.77380 -0.70274 -0.68345 -0.65920 -0.64885 -0.57770 -0.57604 -0.55242 -0.50756 -0.49139 -0.47720 -0.44662 -0.43341 -0.42682 -0.40950 -0.40444 -0.39291 -0.38666 -0.37954 -0.37909 -0.33268 -0.33195 -0.32304 -0.31969 -0.30756 -0.29079 -0.27294 -0.26612 -0.25134 -0.21533 -0.21275 -0.20353 -0.08560 -0.04747 -0.02711 0.03537 0.04048 0.05160 0.08736 0.09744 0.11642 0.12425 0.13268 0.14201 0.15077 0.15236 0.16557 0.16815 0.17495 0.17590 0.18717 0.19503 0.20878 0.22354 0.23644 0.24113 0.24172 0.24958 0.25809 0.26205 0.26534 0.26873 0.29922 0.29936 0.31838 0.32137 0.33115 0.33421 0.34312 0.34607 0.35882 0.36170 0.36832 0.38225 0.38429 0.38535 0.41886 0.42161 0.42426 0.43332 0.44469 0.46375 0.48055 0.50703 0.51937 0.52632 0.55015 0.57460 0.59907 0.60167 0.61730 0.63468 0.64447 0.67275 0.68988 0.71118 0.73537 0.74326 0.74999 0.81858 0.82172 0.84505 0.85291 0.85394 0.90390 0.91175 0.93691 0.96003 0.96616 0.99602 1.04336 1.05150 1.05321 1.05873 1.08449 1.09517 1.12912 1.15667 1.17157 1.17610 1.20154 1.28128 1.35526 1.44676 1.46595 1.50705 1.74455 1.79093 22.26483 22.37207 22.51048 22.52044 22.54222 22.57240 22.62036 22.65291 22.66436 22.76636 31.53834 31.56257 41.53075 41.55498 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 O O N N C C C C C C C C C C H H H H H H H H H H -0.226821 -0.226820 -0.041867 -0.041867 0.088710 0.088709 0.040759 0.040759 -0.325583 -0.325584 -0.224255 -0.224254 -0.508902 -0.508902 0.253757 0.253758 0.230971 0.230971 0.234885 0.239172 0.239173 0.239174 0.239171 0.234886 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 O O N N C C C C C C C C C C -0.226821 -0.226820 -0.041867 -0.041867 0.088710 0.088709 0.040759 0.040759 -0.071826 -0.071826 0.006717 0.006717 0.204329 0.204329 0.00000 -1.64558215e-01 -2.08800260e-06 -1.68312691e-05 2.11501907e+02 1.12185805e-05 1.41652641e+02 4.43592850e-03 6.20449815e-04 5.90297677e+01 -0.0005 0.0008 0.0011 7.4865 8.4399 9.7019 71.0909 94.9253 136.9272 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 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 71.0797 94.9106 136.9266 156.2413 163.7358 178.1752 182.4081 186.2087 279.1658 348.0404 348.9542 353.5333 458.2376 468.6217 483.4112 495.5194 562.7944 592.7972 624.1040 653.9706 702.7761 726.4187 772.1340 777.1193 845.8056 876.0232 894.8552 931.4467 959.0644 965.5424 988.6616 1013.1814 1105.6158 1113.0188 1113.5950 1145.6516 1150.0612 1159.5651 1178.6035 1221.4875 1256.6645 1295.8306 1350.8396 1377.8001 1406.4563 1417.2781 1450.5667 1450.7861 1454.6987 1456.1276 1463.9874 1466.0415 1484.3663 1533.7403 1553.6038 1614.4368 2996.7166 2997.1435 3096.8603 3097.0419 3130.5465 3144.6271 3144.7824 3145.1498 3160.5926 3170.2545 4.0652 3.5205 2.6101 1.6263 3.5787 3.3965 1.2759 1.7894 5.7950 4.4334 4.4339 4.9872 7.8061 6.2574 5.1900 5.0634 3.8307 9.1435 6.6190 6.0717 6.9195 6.8676 1.2830 5.0904 5.9921 1.5130 6.5089 9.7384 1.3650 7.7134 1.3130 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