Gaussian 09 GINC-KIMIK2068 CBGUSER 000182230 EM64L-G09RevD.01 12-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 176.08589999999992 0 1 AuxInfo=1/0/N:13,8,9,12,7,11,10,6,5,4,3,1,2/CRV:4.3,6.3,7.3,10.1,11.1,13.1/rA:25OO1O1O1NNCCCC3C3C3CHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s2s7;s3s6s9;s4s5;s12;s7;s8;s8;s9;s9;s5;s13;s13;s13;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5735.inp" -scrdir="/scratch/" chk=000182230.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 000182230 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 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 13 13 13 10 25 10 11 12 7 12 19 11 23 24 8 10 14 9 15 16 11 17 18 13 20 21 22 1.4081 0.9952 1.2246 1.2651 1.2688 1.4706 1.3872 1.0219 1.3871 1.0202 1.0181 1.5608 1.5232 1.1079 1.5424 1.1039 1.104 1.5366 1.1063 1.1092 1.5277 1.0995 1.1057 1.1055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 12 11 11 23 5 5 5 8 8 10 7 7 7 9 9 15 8 8 8 11 11 17 1 1 2 3 3 6 4 4 5 12 12 12 20 20 21 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 25 12 19 19 23 24 24 8 10 14 10 14 14 9 15 16 15 16 16 11 17 18 17 18 18 2 7 7 6 9 9 5 13 13 20 21 22 21 22 22 109.4167 120.7467 117.7508 121.113 118.4007 122.3012 119.2862 113.4836 111.5502 108.0171 110.0872 106.0588 107.284 113.7204 106.756 109.0557 110.3418 109.2142 107.5539 110.9254 110.6071 109.992 111.1376 106.8196 107.2176 121.7259 112.7002 125.5465 121.7548 122.6898 115.5441 121.6241 123.3587 115.0158 108.7457 110.8655 111.5018 108.6716 109.011 107.988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 25 25 12 12 12 19 19 19 7 7 19 19 23 23 24 24 5 5 5 10 10 10 14 14 14 5 5 8 8 14 14 7 7 7 15 15 15 16 16 16 8 8 17 17 18 18 4 4 4 5 5 5 1 1 5 5 5 5 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 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 7 7 7 7 7 7 12 12 12 12 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 2 7 8 10 14 8 10 14 4 13 4 13 3 9 3 9 9 15 16 9 15 16 9 15 16 1 2 1 2 1 2 11 17 18 11 17 18 11 17 18 3 6 3 6 3 6 20 21 22 20 21 22 -1.1604 -179.3553 80.0657 -154.8913 -37.2226 -107.0201 18.0229 135.6916 -3.0417 176.5351 -175.716 3.8608 -0.6417 178.1622 178.0917 -3.1044 59.884 -62.0421 -177.9697 -65.9408 172.1331 56.2055 178.3079 56.3818 -59.5458 -12.6057 169.2813 114.3076 -63.8054 -130.7151 51.1719 175.6349 -60.5689 57.6806 -64.4481 59.3481 177.5976 53.5762 177.3724 -64.378 -39.5502 141.6583 -163.0425 18.166 80.3159 -98.4756 -5.168 114.2491 -125.3947 175.2634 -65.3195 55.0368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4834 LenP2D= 16395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.05D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00078 0.00231 0.00240 0.00363 0.00770 0.01043 0.01583 0.01831 0.01858 0.01942 0.03351 0.03502 0.03621 0.04070 0.04220 0.04557 0.04727 0.05320 0.05412 0.06322 0.06514 0.07252 0.08418 0.09069 0.12304 0.12728 0.15712 0.15776 0.15998 0.16000 0.16031 0.16080 0.16423 0.18276 0.19126 0.21580 0.21949 0.22066 0.23354 0.24849 0.25006 0.25094 0.25281 0.25767 0.26754 0.28244 0.28844 0.29733 0.32642 0.32771 0.32827 0.32997 0.33175 0.33231 0.33271 0.33783 0.35974 0.37041 0.41512 0.44132 0.44300 0.44645 0.47765 0.48470 0.49006 0.65274 0.77188 0.77906 RFO step: Lambda=-8.41935832D-09. 1 2 3 0.00122179 0.00000147 0.00000000 0.00000096 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D47 D48 D49 D50 D51 D52 2.66703 1.88017 2.35311 2.39107 2.39986 2.78032 2.61906 1.93048 2.62127 1.92795 1.92397 2.94973 2.87943 2.09318 2.91448 2.08602 2.08639 2.90411 2.09050 2.09614 2.88299 2.08561 2.08560 2.08571 1.91046 2.10637 2.05483 2.11668 2.06658 2.13441 2.08202 1.97967 1.94620 1.88517 1.92142 1.85164 1.87386 1.98525 1.86335 1.90304 1.92591 1.90623 1.87674 1.93645 1.93098 1.92084 1.93887 1.86439 1.86998 2.12824 1.96256 2.19187 2.12503 2.14200 2.01593 2.12358 2.13958 2.02003 1.90515 1.90129 1.98241 1.86891 1.90195 1.90080 -0.02154 -3.13039 1.38365 -2.71843 -0.66348 -1.86708 0.31402 2.36897 -0.04107 3.09828 -3.06962 0.06973 -0.01214 3.10719 3.10871 -0.05514 1.03912 -1.08936 -3.11205 -1.15526 2.99945 0.97676 3.10571 0.97724 -1.04546 -0.24273 2.93303 1.97050 -1.13692 -2.30449 0.87127 3.04968 -1.07326 0.98998 -1.14005 1.02019 3.08343 0.91943 3.07968 -1.14027 -0.67283 2.49125 -2.82856 0.33552 1.42085 -1.69825 -1.01315 1.02207 -3.13927 2.13071 -2.11726 0.00458 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 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 -0.00001 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00001 0.00006 -0.00001 0.00000 -0.00007 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00004 0.00004 0.00003 -0.00004 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00004 -0.00003 0.00000 -0.00002 0.00003 -0.00004 0.00000 0.00001 0.00000 0.00004 0.00001 -0.00004 0.00000 0.00004 -0.00004 -0.00006 0.00007 -0.00004 0.00002 0.00005 -0.00003 0.00008 0.00000 -0.00002 -0.00007 -0.00002 0.00003 -0.00001 0.00005 -0.00003 -0.00001 0.00005 -0.00004 0.00001 -0.00006 0.00005 -0.00003 0.00002 0.00005 -0.00007 0.00002 0.00001 -0.00003 -0.00021 -0.00010 -0.00006 -0.00014 -0.00039 -0.00035 -0.00043 0.00005 0.00030 0.00035 0.00060 -0.00010 -0.00007 -0.00008 -0.00005 0.00038 0.00035 0.00038 0.00034 0.00031 0.00034 0.00037 0.00034 0.00037 0.00145 0.00126 0.00151 0.00132 0.00153 0.00134 0.00059 0.00055 0.00058 0.00065 0.00061 0.00063 0.00065 0.00061 0.00063 0.00143 0.00140 0.00142 0.00139 0.00144 0.00141 0.00017 0.00008 0.00014 -0.00008 -0.00018 -0.00011 -0.00003 0.00000 -0.00005 -0.00001 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00005 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00004 0.00005 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00005 0.00002 0.00003 -0.00002 -0.00004 -0.00004 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00004 0.00001 -0.00005 -0.00001 0.00004 -0.00003 0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00005 -0.00038 -0.00036 -0.00038 -0.00027 -0.00024 -0.00026 0.00005 -0.00003 -0.00008 -0.00016 0.00000 -0.00009 -0.00003 -0.00012 0.00000 0.00001 0.00001 -0.00004 -0.00004 -0.00003 0.00004 0.00005 0.00005 0.00019 0.00024 0.00025 0.00030 0.00017 0.00022 0.00007 0.00003 0.00002 0.00006 0.00002 0.00001 0.00005 0.00002 0.00001 0.00053 0.00062 0.00055 0.00064 0.00059 0.00068 0.00030 0.00032 0.00029 0.00038 0.00040 0.00038 -0.00010 -0.00001 0.00001 -0.00002 0.00002 -0.00004 -0.00005 0.00000 0.00003 0.00000 0.00000 -0.00007 0.00009 0.00004 -0.00006 -0.00001 -0.00002 0.00002 0.00002 0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00004 0.00003 0.00003 -0.00007 -0.00001 0.00001 0.00000 0.00009 0.00003 -0.00001 -0.00002 0.00000 -0.00009 -0.00008 0.00007 -0.00003 0.00002 0.00006 -0.00005 0.00010 -0.00001 0.00002 -0.00011 -0.00002 0.00001 0.00002 0.00006 -0.00008 -0.00002 0.00009 -0.00008 0.00004 -0.00008 0.00005 -0.00004 0.00001 0.00005 -0.00005 0.00002 0.00000 -0.00003 -0.00016 -0.00048 -0.00042 -0.00052 -0.00066 -0.00059 -0.00069 0.00010 0.00027 0.00028 0.00044 -0.00010 -0.00016 -0.00012 -0.00018 0.00039 0.00036 0.00039 0.00030 0.00027 0.00031 0.00042 0.00039 0.00042 0.00165 0.00150 0.00177 0.00162 0.00170 0.00156 0.00066 0.00058 0.00060 0.00070 0.00063 0.00065 0.00070 0.00063 0.00065 0.00196 0.00202 0.00197 0.00203 0.00203 0.00209 0.00047 0.00039 0.00043 0.00030 0.00022 0.00026 2.66694 1.88016 2.35313 2.39105 2.39989 2.78028 2.61900 1.93047 2.62129 1.92795 1.92397 2.94967 2.87952 2.09321 2.91442 2.08601 2.08637 2.90413 2.09052 2.09617 2.88296 2.08562 2.08562 2.08570 1.91050 2.10639 2.05486 2.11661 2.06657 2.13441 2.08202 1.97975 1.94623 1.88516 1.92141 1.85164 1.87377 1.98517 1.86342 1.90300 1.92593 1.90629 1.87669 1.93655 1.93098 1.92086 1.93876 1.86437 1.86999 2.12827 1.96262 2.19179 2.12501 2.14209 2.01586 2.12362 2.13949 2.02007 1.90511 1.90130 1.98246 1.86886 1.90197 1.90079 -0.02157 -3.13055 1.38317 -2.71885 -0.66400 -1.86774 0.31343 2.36828 -0.04097 3.09855 -3.06934 0.07017 -0.01224 3.10703 3.10859 -0.05532 1.03951 -1.08900 -3.11166 -1.15495 2.99973 0.97707 3.10613 0.97763 -1.04504 -0.24109 2.93453 1.97227 -1.13530 -2.30279 0.87283 3.05034 -1.07268 0.99058 -1.13935 1.02082 3.08408 0.92013 3.08031 -1.13963 -0.67088 2.49327 -2.82659 0.33756 1.42288 -1.69615 -1.01268 1.02247 -3.13884 2.13101 -2.11703 0.00484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.007055 0.001222 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.667869e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 13 13 13 10 25 10 11 12 7 12 19 11 23 24 8 10 14 9 15 16 11 17 18 13 20 21 22 1.4113 0.9949 1.2452 1.2653 1.27 1.4713 1.3859 1.0216 1.3871 1.0202 1.0181 1.5609 1.5237 1.1077 1.5423 1.1039 1.1041 1.5368 1.1062 1.1092 1.5256 1.1037 1.1037 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 10 7 7 12 11 11 23 5 5 5 8 8 10 7 7 7 9 9 15 8 8 8 11 11 17 1 1 2 3 3 6 4 4 5 12 12 12 20 20 21 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 25 12 19 19 23 24 24 8 10 14 10 14 14 9 15 16 15 16 16 11 17 18 17 18 18 2 7 7 6 9 9 5 13 13 20 21 22 21 22 22 109.4613 120.686 117.7332 121.2767 118.4062 122.2924 119.2908 113.4266 111.509 108.0124 110.0894 106.0912 107.3644 113.7462 106.7622 109.0359 110.3465 109.2189 107.5291 110.9504 110.6371 110.0562 111.0891 106.8215 107.1419 121.9394 112.4462 125.5847 121.755 122.7276 115.5045 121.6722 122.5887 115.739 109.1571 108.9358 113.5839 107.0807 108.9738 108.9076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 25 25 12 12 12 19 19 19 7 7 19 19 23 23 24 24 5 5 5 10 10 10 14 14 14 5 5 8 8 14 14 7 7 7 15 15 15 16 16 16 8 8 17 17 18 18 4 4 4 5 5 1 1 5 5 5 5 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 8 8 8 9 9 9 9 9 9 12 12 12 12 12 10 10 7 7 7 7 7 7 12 12 12 12 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 2 7 8 10 14 8 10 14 4 13 4 13 3 9 3 9 9 15 16 9 15 16 9 15 16 1 2 1 2 1 2 11 17 18 11 17 18 11 17 18 3 6 3 6 3 6 20 21 22 20 21 -1.2343 -179.3582 79.2773 -155.7547 -38.0145 -106.976 17.9921 135.7322 -2.3533 177.5183 -175.8763 3.9953 -0.6958 178.0291 178.1158 -3.1593 59.5371 -62.4156 -178.3075 -66.1913 171.856 55.9642 177.9442 55.9915 -59.9003 -13.9077 168.05 112.9015 -65.1408 -132.0376 49.9201 174.7338 -61.4932 56.7216 -65.3202 58.4528 176.6676 52.6795 176.4526 -65.3327 -38.5506 142.7383 -162.0647 19.2241 81.4088 -97.3023 -58.0492 58.5605 -179.8672 122.0805 -121.3098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08589999999992 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0.01411 -0.01607 0.04014 -0.02300 0.00313 -0.00134 -0.02231 -0.02572 -0.00506 0.00015 -0.00492 0.00340 -0.00551 0.00034 -0.00004 -0.00002 0.00001 -0.00010 0.00001 0.00037 -0.00001 -0.00006 -0.00002 -0.00007 -0.00003 0.00000 0.08386 0.09816 -0.01167 0.00073 -0.02450 0.00027 -0.02915 0.04098 -0.05390 0.13902 0.12580 0.05791 -0.03391 0.07430 0.01393 0.01319 -0.08357 -0.02669 0.06712 0.00378 -0.01117 -0.01486 0.08460 0.05565 -0.02223 -0.07073 -0.01305 -0.03996 0.01884 0.01373 -0.02387 -0.00410 -0.00700 -0.00068 0.00271 0.01201 0.00455 -0.00016 0.00638 -0.00751 0.19037 0.02379 0.05641 -0.03867 0.04303 -0.05819 -0.02320 0.02256 -0.02847 0.00603 -0.03558 -0.00991 -0.00991 -0.01890 0.02551 -0.04503 -0.01711 0.02910 -0.07884 -0.00120 -0.00345 0.00185 -0.01764 -0.01220 -0.04717 0.02802 0.00618 -0.00892 0.01995 0.00870 -0.05418 0.02709 0.02778 -0.05242 0.00948 -0.07637 0.05903 -0.03662 -0.01118 0.03067 -0.12463 -0.00463 -0.05881 -0.07022 0.00422 0.06244 -0.09813 -0.20235 -0.16850 0.00218 0.02622 -0.03624 0.18657 -0.02589 0.05728 0.20851 -0.44449 -0.07253 0.39727 -0.04866 -0.45261 0.23286 0.18212 0.26867 0.00506 0.25100 -0.38157 0.14962 0.09185 0.22783 0.09391 0.07430 -0.04765 -0.07743 -0.40890 0.09276 -0.33360 -0.01388 0.64313 -0.22502 -0.09311 -0.10863 0.02996 0.11046 0.39957 -0.32755 -0.08907 0.28621 -0.00635 0.00576 0.01041 0.00875 -0.00182 0.00107 -0.00047 -0.00032 0.00675 -0.02569 0.00999 0.00183 -0.00023 0.00036 -0.00011 -0.00002 -0.00001 0.00029 0.00002 -0.00080 -0.00020 0.00027 0.00141 0.00018 0.00027 0.00023 0.01135 -0.00422 0.00085 -0.00101 -0.00836 -0.00128 -0.01191 0.01102 -0.02278 0.05512 0.06141 0.04403 -0.01124 0.04908 0.00396 0.00453 -0.04175 -0.01098 0.04298 -0.01532 -0.00919 -0.01437 0.05102 0.03265 -0.01046 -0.06168 -0.00918 -0.03512 0.02275 0.01090 -0.02464 -0.00136 -0.03419 0.00122 0.01275 0.01525 0.00481 0.00146 0.01130 -0.02703 1.19326 0.19497 0.58457 -0.35535 0.28375 -0.49356 -0.33888 0.12801 -0.15027 -0.01921 -0.25301 -0.23622 0.05924 -0.09006 0.11176 -0.09957 0.04983 0.03229 -0.65001 -0.07246 -0.14285 0.03508 -0.09015 -0.03993 -0.09959 -0.02684 -0.08821 -0.12813 0.20413 -0.06670 -0.45541 0.58696 0.10301 -0.15074 0.23572 -0.10199 0.40585 -0.35344 -0.08208 0.10531 0.15143 -0.08818 0.04821 -0.16659 0.02845 0.08180 -0.04513 0.11994 -0.06432 0.01654 0.07688 -0.02205 0.12540 0.25501 -0.06853 -0.07528 1.34610 0.04896 -0.72874 0.02380 0.88372 -0.27970 -0.39909 -0.48962 -0.21113 -0.65431 0.50650 0.26856 -0.69693 0.12306 -0.57540 -0.26941 -0.28269 -0.24339 -0.18804 0.29899 0.24990 0.35103 0.26540 -0.11353 0.17772 0.01838 0.00308 -0.20878 -0.36869 0.28202 0.05013 -0.24016 0.00269 -0.02106 -0.01769 -0.06506 0.00361 -0.04408 0.00856 -0.00134 -0.01600 0.00017 0.00040 0.00125 0.00094 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13234 0.85942 0.95041 0.88459 1.25594 1.08662 1.10864 0.50585 0.32555 0.34351 1.13251 0.85915 0.97876 0.84147 1.02724 1.18521 1.17628 0.34334 0.29828 0.34618 1.13252 0.85919 0.97459 0.85214 1.21054 1.10837 1.05799 0.38480 0.39979 0.27515 1.13252 0.85920 0.97243 0.86299 1.13800 1.18075 1.05806 0.41372 0.39583 0.25936 1.15916 0.83118 0.82254 0.71645 1.09849 1.02073 0.99720 0.36705 0.18599 0.20076 1.15916 0.83128 0.82780 0.72590 1.01287 1.10873 1.01338 0.26488 0.42581 0.25015 1.17432 0.81409 0.73272 0.61369 0.89184 0.82633 0.89479 0.06284 0.02578 0.10431 1.17429 0.81421 0.72551 0.64073 0.83286 0.93985 0.88950 0.02890 0.23753 0.10880 1.17425 0.81421 0.72561 0.64664 0.86181 0.92475 0.89730 0.09283 0.21665 0.15826 1.17466 0.81384 0.80867 0.26192 0.73006 0.92859 0.77541 0.16487 0.12708 0.09054 1.17462 0.81412 0.79422 0.23946 0.88049 0.75692 0.81670 0.12403 0.12712 0.03076 1.17458 0.81423 0.79483 0.23651 0.78504 0.81496 0.86926 0.13232 0.09531 0.05246 1.17419 0.81431 0.72486 0.71936 0.90784 0.93432 0.89619 0.18970 0.23895 0.18568 0.50312 0.19024 0.50965 0.22609 0.50651 0.21751 0.51241 0.27226 0.50898 0.24725 0.48693 0.16602 0.50510 0.23014 0.50493 0.25640 0.50617 0.26696 0.48756 0.17541 0.49344 0.19455 0.46900 0.14048 -1.3211 0.2252 -7.5453 7.6634 -78.9211 -76.2262 -76.0156 -11.3988 -5.6909 1.9338 -1.8668 0.8281 1.0387 -11.3988 -5.6909 1.9338 -26.0538 11.3525 -1.5353 4.4725 -25.2893 -58.5661 -0.5099 -7.4542 -41.8314 1.6428 -2202.6302 -1087.4093 -420.3481 -149.5629 -171.6352 -88.2383 -160.6783 -52.4775 -64.6291 -509.2340 -453.9867 -263.5826 55.0068 3.2138 -40.0093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08589999999992 AuxInfo=1/0/N:13,8,9,12,7,11,10,6,5,4,3,1,2/CRV:4.3,6.3,7.3,10.1,11.1,13.1/rA:25OO1O1O1NNCCCC3C3C3CHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s2s7;s3s6s9;s4s5;s12;s7;s8;s8;s9;s9;s5;s13;s13;s13;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324187 0.000000 5.639941 4.939164 0.000000 4.820376 5.149048 5.889582 0.000000 2.622872 3.658296 5.292844 2.319897 0.000000 5.884781 6.089404 2.317858 6.058956 5.281549 0.000000 2.440450 2.465864 4.412065 2.810062 1.471284 5.008444 0.000000 3.477403 3.111227 2.914673 3.308650 2.535213 3.704601 1.560932 0.000000 3.573367 3.776240 2.462778 4.320785 3.088512 2.474177 2.598838 1.542274 0.000000 1.411334 1.245215 4.837945 4.246756 2.475955 5.566328 1.523728 2.528275 3.119085 0.000000 5.019077 4.857869 1.265300 5.349487 4.534896 1.387114 3.947816 2.536784 1.536790 4.460917 0.000000 3.971366 4.838064 5.956432 1.269954 1.385944 5.830381 2.483300 3.266810 3.959166 3.742183 5.212554 0.000000 4.736958 6.070151 7.149493 2.455063 2.466740 6.609506 3.847075 4.628998 5.004119 4.891472 6.246959 1.525615 0.000000 3.223850 2.723104 4.945894 2.534843 2.097489 5.815811 1.107661 2.149851 3.510493 2.134499 4.685054 2.628266 4.089192 0.000000 4.371269 4.071705 3.179366 2.724511 2.773207 3.819184 2.156136 1.103876 2.186560 3.454334 2.831791 3.011504 4.375601 2.402375 0.000000 3.912559 2.839703 2.597952 4.090267 3.465331 4.059924 2.186248 1.104072 2.172238 2.727706 2.713011 4.216053 5.645052 2.464149 1.780919 0.000000 3.689491 4.460867 3.338807 4.077484 2.796434 2.569820 2.873785 2.192040 1.106247 3.558686 2.192930 3.518604 4.294206 3.841857 2.526965 3.095628 0.000000 3.013332 3.302374 2.895481 5.054111 3.404351 3.009972 2.828812 2.186863 1.109231 2.764093 2.139799 4.532647 5.516528 3.826410 3.103230 2.547973 1.782559 0.000000 2.155626 3.824898 5.742645 3.238111 1.021564 5.493027 2.146424 3.196256 3.359241 2.581802 4.870541 2.105838 2.628195 2.920904 3.612495 4.105155 2.928113 3.419488 0.000000 5.570510 6.848718 7.203474 2.768624 3.197880 6.432353 4.498941 4.967452 5.205048 5.672594 6.258311 2.156534 1.103657 4.772118 4.534543 6.018898 4.386763 5.860045 3.420962 0.000000 5.339431 6.579586 8.059311 2.768185 3.190812 7.660372 4.470585 5.413851 5.968657 5.463790 7.229415 2.153679 1.103653 4.485722 5.124716 6.355292 5.336274 6.457120 3.380401 1.775285 0.000000 4.346576 6.042524 7.358542 3.370707 2.579982 6.647857 4.050665 4.911098 5.034240 4.815421 6.360017 2.212026 1.103713 4.501670 4.872707 5.946255 4.243032 5.363823 2.293098 1.796761 1.796016 0.000000 6.841906 6.887903 2.544666 6.894165 6.264226 1.020226 5.922284 4.531847 3.411615 6.466738 2.076390 6.760540 7.545637 6.668410 4.572292 4.736886 3.584993 3.896194 6.507785 7.302557 8.588429 7.620907 0.000000 5.770897 6.358623 3.239341 5.961594 5.073793 1.018119 5.082059 3.987421 2.646328 5.667379 2.114146 5.574456 6.140643 5.970035 4.083146 4.563570 2.311731 3.150576 5.158605 5.902222 7.225362 6.080636 1.758918 0.000000 0.994943 2.404588 6.129014 5.775455 3.612375 6.470297 3.302899 4.245421 4.257557 1.979254 5.596837 4.948851 5.670418 3.993322 5.215333 4.504155 4.473095 3.503919 3.107129 6.526328 6.223697 5.210723 7.384907 6.395299 0.000000 0.8283352 0.4903664 0.3695483 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4832 LenP2D= 16387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.98D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -683.160121033760 -682.829623994999 0.330497038761 -683.401307326410 -0.571683331411 -683.528052646747 -0.126745320337 -683.551499071872 -0.023446425125 -683.562695407943 -0.011196336071 -683.563224232314 -0.000528824371 -683.563297630240 -0.000073397927 -683.563302743853 -0.000005113612 -683.563463276171 -0.000160532319 -683.563461720681 0.000001555490 -683.563463694107 -0.000001973426 -683.563463685061 0.000000009046 -683.563463701741 -0.000000016681 -683.563463704563 -0.000000002821 -683.563463704707 -0.000000000145 -683.563463704715 -0.000000000008 -683.563463704713 0.000000000002 -683.563463705 18 6.805542087922e+02 -3.225048826203e+03 1.048890932252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.19773161e-01 8.85896402e-02 -2.96853849e+00 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 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001688036 -0.000305984 -0.004351905 0.010937127 0.020406191 0.019814725 0.000118347 0.000053999 0.000184436 -0.000050146 -0.000177743 0.000417479 -0.000006103 -0.000283840 0.000120793 0.000019575 -0.000010395 -0.000029208 -0.000286084 -0.001307770 -0.000596282 -0.000307764 0.000003795 -0.000085036 0.000003055 -0.000019880 0.000022460 -0.008609066 -0.018270236 -0.014700518 -0.000105470 -0.000004806 -0.000169376 0.000064996 0.000219496 -0.000453562 -0.000046553 -0.000020370 -0.000021888 -0.000021609 0.000018517 -0.000079309 0.000038758 0.000029493 -0.000002641 0.000063121 -0.000025104 0.000058512 -0.000000948 0.000009213 0.000024831 -0.000017091 0.000000908 -0.000054428 0.000010895 0.000095609 -0.000011454 0.000031739 -0.000036158 -0.000030082 -0.000035471 -0.000028567 0.000033852 -0.000017457 0.000062757 -0.000017860 0.000000220 -0.000004247 -0.000006877 -0.000003711 0.000004458 0.000000355 -0.000092325 -0.000409337 -0.000067015 0.020406191 0.004586490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -683.564745131737 -683.564772484458 -0.000027352721 -683.564772609907 -0.000000125449 -683.564772604032 0.000000005876 -683.564772649411 -0.000000045379 -683.564772651215 -0.000000001804 -683.564772651315 -0.000000000099 -683.564772651325 -0.000000000010 -683.564772651331 -0.000000000006 -683.564772651 9 6.804712765258e+02 -3.223634936684e+03 1.048227552914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.835936 -18.787918 -18.734698 -18.734678 -14.035439 -14.028072 -10.059018 -10.009706 -10.007870 -9.971832 -9.918280 -9.909853 -9.909191 -1.038985 -0.960095 -0.950055 -0.947827 -0.856470 -0.831510 -0.740424 -0.693742 -0.662013 -0.613148 -0.563505 -0.543935 -0.526192 -0.499449 -0.494637 -0.452834 -0.434258 -0.429714 -0.423986 -0.412184 -0.403504 -0.392935 -0.376725 -0.368010 -0.357132 -0.349419 -0.343427 -0.338940 -0.320660 -0.314719 -0.304720 -0.297844 -0.256661 -0.234000 -0.225076 -0.206799 -0.204350 -0.073452 -0.027174 -0.024711 0.012030 0.045216 0.062498 0.087934 0.095004 0.101833 0.110665 0.115823 0.126303 0.134104 0.142839 0.147607 0.159413 0.162543 0.174851 0.178149 0.187408 0.198785 0.208664 0.215356 0.235286 0.243070 0.254483 0.260912 0.266916 0.288752 0.307767 0.314018 0.319206 0.341711 0.351843 0.363967 0.371968 0.382438 0.388768 0.400023 0.405845 0.442299 0.444173 0.455260 0.459441 0.482562 0.498933 0.504496 0.507084 0.545556 0.557774 0.578589 0.586122 0.612571 0.636409 0.646574 0.652675 0.727283 0.747755 0.750675 0.755571 0.776932 0.802537 0.810559 0.816676 0.829610 0.848499 0.872410 0.885739 0.890019 0.907190 0.913597 0.948360 0.969575 1.019467 1.042723 1.052306 1.067777 1.103849 1.111824 1.135599 1.164847 1.188227 1.231254 1.260347 1.316868 1.378106 1.454614 1.604734 1.671567 1.682464 1.697903 22.357112 22.403259 22.436178 22.568848 22.602766 22.610206 22.653865 31.438113 31.477996 41.433923 41.516763 41.549701 41.551747 29.116323 29.116727 29.117798 29.117682 22.045302 22.046099 15.956737 15.959055 15.959036 15.957947 15.956290 15.957090 15.955281 2.507990 2.850868 2.431288 2.489755 2.108889 2.137537 1.551430 1.530795 1.567491 1.633085 1.713418 1.770925 1.602564 1.500167 1.338108 1.273973 2.256550 1.350759 1.629529 1.383390 1.157781 1.584936 1.658342 1.721820 1.642612 1.718447 2.150275 1.799232 1.487435 1.543037 1.429007 2.283162 2.423622 2.005384 2.037887 2.348060 2.354722 2.303635 2.122460 2.141771 1.604074 1.274244 1.333775 1.385263 1.564796 1.304480 1.586017 1.334230 2.035842 1.420812 1.249846 1.298796 1.245473 1.248179 1.613061 1.681859 1.427614 1.502807 1.887040 1.341327 1.507374 1.589322 1.826085 1.497414 1.330484 1.598296 1.621043 1.648268 1.460546 1.821193 2.074522 1.874902 1.745705 2.242707 2.096384 2.170898 1.979948 2.087205 2.087390 2.475697 3.051283 2.657367 3.026679 3.058089 2.517142 2.338002 1.989899 2.599973 2.316660 2.291337 2.095777 2.597083 2.136024 2.461396 2.396156 2.570069 2.712861 2.679331 2.814337 2.790968 2.919931 2.706796 2.941327 2.758978 2.865887 3.001320 2.937560 2.898563 2.902523 2.797423 2.854366 2.808541 2.611122 2.907594 2.782365 2.688864 2.765453 2.782251 2.750310 2.954332 2.912161 3.208843 2.932221 3.583233 4.892466 5.113885 5.105428 5.146279 57.408303 57.407185 57.403055 57.403644 57.386340 57.393622 57.377771 80.074494 80.074408 105.852853 105.842032 105.846176 105.845573 6.804712765258D+02 PT2063.400S 2017-12-12T11:19:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N C C C C C C C H H H H H H H H H H H H -0.452871 -0.188424 -0.255091 -0.272858 -0.399539 -0.619965 -0.140700 -0.392179 -0.512311 0.124379 0.241568 0.230507 -0.785404 0.306635 0.264258 0.275982 0.215328 0.243770 0.347051 0.264757 0.238666 0.226868 0.337037 0.312010 0.390525 0.00000 -14.02807 -10.05902 -10.00971 -10.00787 -9.97183 -9.91828 -9.90985 -9.90919 -1.03899 -0.96010 -0.95006 -0.94783 -0.85647 -0.83151 -0.74042 -0.69374 -0.66201 -0.61315 -0.56351 -0.54394 -0.52619 -0.49945 -0.49464 -0.45283 -0.43426 -0.42971 -0.42399 -0.41218 -0.40350 -0.39293 -0.37672 -0.36801 -0.35713 -0.34942 -0.34343 -0.33894 -0.32066 -0.31472 -0.30472 -0.29784 -0.25666 -0.23400 -0.22508 -0.20680 -0.20435 -0.07345 -0.02717 -0.02471 0.01203 0.04522 0.06250 0.08793 0.09500 0.10183 0.11066 0.11582 0.12630 0.13410 0.14284 0.14761 0.15941 0.16254 0.17485 0.17815 0.18741 0.19878 0.20866 0.21536 0.23529 0.24307 0.25448 0.26091 0.26692 0.28875 0.30777 0.31402 0.31921 0.34171 0.35184 0.36397 0.37197 0.38244 0.38877 0.40002 0.40585 0.44230 0.44417 0.45526 0.45944 0.48256 0.49893 0.50450 0.50708 0.54556 0.55777 0.57859 0.58612 0.61257 0.63641 0.64657 0.65267 0.72728 0.74775 0.75068 0.75557 0.77693 0.80254 0.81056 0.81668 0.82961 0.84850 0.87241 0.88574 0.89002 0.90719 0.91360 0.94836 0.96957 1.01947 1.04272 1.05231 1.06778 1.10385 1.11182 1.13560 1.16485 1.18823 1.23125 1.26035 1.31687 1.37811 1.45461 1.60473 1.67157 1.68246 1.69790 22.35711 22.40326 22.43618 22.56885 22.60277 22.61021 22.65386 31.43811 31.47800 41.43392 41.51676 41.54970 41.55175 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83594 -18.78792 -18.73470 -18.73468 -14.03544 -14.02807 -10.05902 -10.00971 -10.00787 -9.97183 -9.91828 -9.90985 -9.90919 -1.03899 -0.96010 -0.95006 -0.94783 -0.85647 -0.83151 -0.74042 -0.69374 -0.66201 -0.61315 -0.56351 -0.54394 -0.52619 -0.49945 -0.49464 -0.45283 -0.43426 -0.42971 -0.42399 -0.41218 -0.40350 -0.39293 -0.37672 -0.36801 -0.35713 -0.34942 -0.34343 -0.33894 -0.32066 -0.31472 -0.30472 -0.29784 -0.25666 -0.23400 -0.22508 -0.20680 -0.20435 -0.07345 -0.02717 -0.02471 0.01203 0.04522 0.06250 0.08793 0.09500 0.10183 0.11066 0.11582 0.12630 0.13410 0.14284 0.14761 0.15941 0.16254 0.17485 0.17815 0.18741 0.19878 0.20866 0.21536 0.23529 0.24307 0.25448 0.26091 0.26692 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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 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13235 0.85941 0.95083 0.88610 1.25721 1.09255 1.09870 0.50832 0.33116 0.33541 1.13255 0.85911 0.98031 0.85174 1.02150 1.17374 1.17607 0.34875 0.30366 0.35485 1.13252 0.85919 0.97461 0.85233 1.21120 1.11030 1.05522 0.38664 0.39977 0.27333 1.13252 0.85921 0.97174 0.86329 1.14246 1.18056 1.05527 0.41249 0.39924 0.25454 1.15917 0.83114 0.82514 0.71299 1.09291 1.02241 0.99655 0.37199 0.19807 0.20283 1.15916 0.83128 0.82769 0.72628 1.01379 1.10633 1.01499 0.26660 0.42128 0.25291 1.17432 0.81409 0.73278 0.61519 0.89187 0.82519 0.89520 0.06554 0.02183 0.10383 1.17428 0.81421 0.72545 0.64161 0.83382 0.93863 0.88994 0.03050 0.23541 0.10965 1.17424 0.81421 0.72549 0.64709 0.86190 0.92500 0.89716 0.09265 0.21647 0.15843 1.17469 0.81384 0.80892 0.27147 0.72394 0.92275 0.77036 0.16954 0.12631 0.08709 1.17462 0.81413 0.79418 0.23936 0.87911 0.75824 0.81664 0.12414 0.12539 0.03232 1.17458 0.81423 0.79541 0.22962 0.78445 0.81436 0.87096 0.13048 0.09613 0.04499 1.17419 0.81433 0.72637 0.71281 0.91862 0.92935 0.88909 0.21762 0.22158 0.17097 0.50285 0.18971 0.50950 0.22534 0.50627 0.21742 0.51234 0.27122 0.50893 0.24666 0.48626 0.16881 0.50406 0.24362 0.50358 0.23972 0.51059 0.27712 0.48754 0.17534 0.49339 0.19440 0.46879 0.13913 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N C C C C C C C H H H H H H H H H H H H -0.452038 -0.202283 -0.255119 -0.271321 -0.413201 -0.620304 -0.139830 -0.393513 -0.512641 0.131085 0.241886 0.244793 -0.774925 0.307435 0.265168 0.276316 0.216434 0.244404 0.344939 0.252320 0.256697 0.212289 0.337119 0.312210 0.392078 0.00000 -4.72554798e-01 1.78242624e-03 -2.99204662e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2011 0.0045 -7.6050 7.6993 -78.8554 -75.9160 -76.3240 -11.1446 -5.5680 1.5939 -1.8236 1.1158 0.7078 -11.1446 -5.5680 1.5939 -24.9854 4.6150 -0.7198 6.1909 -27.8757 -57.2331 -1.4749 -6.2447 -44.0134 1.2705 -2175.4666 -1102.7951 -420.5160 -137.2870 -180.3086 -83.6097 -156.9472 -57.4990 -64.2815 -511.3650 -457.4702 -260.5632 58.2057 0.9141 -37.5484 0 -683.5647727 4.546E-9 1.219E-5 -1.3557933,0.8295904,0.5262029,-8.2857279,-4.1396461,1.1849937 C01 [X(C7H12N2O4)] -0.4725548 0.0017824 -2.9920466 @ 0.000005410 0.000002950 0.000022577 0.000004003 -0.000002503 0.000007511 -0.000001897 -0.000009875 -0.000005640 -0.000000863 -0.000021023 0.000012790 -0.000015011 -0.000008968 0.000026614 0.000001555 -0.000001252 -0.000008982 0.000008797 -0.000047069 -0.000014051 -0.000001610 0.000005558 0.000000847 -0.000009340 -0.000000758 0.000008153 0.000002553 0.000025265 -0.000028252 0.000003395 0.000007579 0.000009190 0.000005557 0.000053605 -0.000033611 0.000006831 0.000008102 0.000005953 -0.000003273 0.000007886 0.000001831 0.000002828 0.000000023 0.000000178 -0.000003080 -0.000002404 0.000000059 0.000000740 -0.000003144 -0.000001231 0.000002645 0.000000396 -0.000003275 -0.000001572 0.000000455 -0.000000176 -0.000000588 -0.000005248 -0.000000858 -0.000002966 0.000000741 0.000001227 -0.000000455 -0.000001663 0.000002094 -0.000001038 -0.000001519 -0.000002269 -0.000002085 -0.000003068 -0.000000561 -0.000000537 -0.000004066 -0.000000116 176.08589999999992 AuxInfo=1/0/N:13,8,9,12,7,11,10,6,5,4,3,1,2/CRV:4.3,6.3,7.3,10.1,11.1,13.1/rA:25OO1O1O1NNCCCC3C3C3CHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s2s7;s3s6s9;s4s5;s12;s7;s8;s8;s9;s9;s5;s13;s13;s13;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000182230 EM64L-G09RevD.01 12-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.08589999999992 0 1 AuxInfo=1/0/N:13,8,9,12,7,11,10,6,5,4,3,1,2/CRV:4.3,6.3,7.3,10.1,11.1,13.1/rA:25OO1O1O1NNCCCC3C3C3CHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s2s7;s3s6s9;s4s5;s12;s7;s8;s8;s9;s9;s5;s13;s13;s13;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6579.inp" -scrdir="/scratch/" chk=000182230-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 000182230 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 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000132 0.000035 0.128646 0.033079 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.448478e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 811.3713219850 154 360 154 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08589999999992 AuxInfo=1/0/N:13,8,9,12,7,11,10,6,5,4,3,1,2/CRV:4.3,6.3,7.3,10.1,11.1,13.1/rA:25OO1O1O1NNCCCC3C3C3CHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s2s7;s3s6s9;s4s5;s12;s7;s8;s8;s9;s9;s5;s13;s13;s13;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324188 0.000000 5.639942 4.939164 0.000000 4.820375 5.149048 5.889582 0.000000 2.622872 3.658296 5.292845 2.319896 0.000000 5.884781 6.089403 2.317858 6.058956 5.281550 0.000000 2.440449 2.465864 4.412065 2.810062 1.471285 5.008445 0.000000 3.477403 3.111227 2.914673 3.308650 2.535214 3.704601 1.560933 0.000000 3.573367 3.776240 2.462779 4.320784 3.088511 2.474178 2.598838 1.542273 0.000000 1.411334 1.245215 4.837946 4.246756 2.475956 5.566328 1.523728 2.528276 3.119085 0.000000 5.019077 4.857869 1.265301 5.349486 4.534895 1.387114 3.947816 2.536783 1.536790 4.460917 0.000000 3.971366 4.838064 5.956433 1.269954 1.385944 5.830382 2.483300 3.266811 3.959166 3.742184 5.212554 0.000000 4.736958 6.070151 7.149494 2.455063 2.466739 6.609507 3.847075 4.628998 5.004118 4.891472 6.246958 1.525614 0.000000 3.223850 2.723104 4.945894 2.534843 2.097489 5.815811 1.107661 2.149851 3.510492 2.134499 4.685053 2.628266 4.089192 0.000000 4.371269 4.071705 3.179366 2.724511 2.773208 3.819184 2.156137 1.103876 2.186560 3.454335 2.831791 3.011505 4.375602 2.402374 0.000000 3.912559 2.839703 2.597953 4.090267 3.465331 4.059924 2.186249 1.104071 2.172238 2.727706 2.713010 4.216053 5.645052 2.464149 1.780918 0.000000 3.689490 4.460866 3.338807 4.077483 2.796434 2.569820 2.873785 2.192040 1.106247 3.558686 2.192930 3.518605 4.294206 3.841856 2.526965 3.095628 0.000000 3.013332 3.302374 2.895482 5.054111 3.404351 3.009972 2.828812 2.186864 1.109232 2.764094 2.139799 4.532648 5.516529 3.826410 3.103230 2.547973 1.782559 0.000000 2.155625 3.824899 5.742645 3.238111 1.021564 5.493026 2.146424 3.196256 3.359241 2.581803 4.870540 2.105838 2.628194 2.920904 3.612495 4.105155 2.928112 3.419488 0.000000 5.570510 6.848719 7.203475 2.768625 3.197881 6.432353 4.498941 4.967453 5.205048 5.672594 6.258311 2.156535 1.103658 4.772119 4.534544 6.018898 4.386763 5.860046 3.420962 0.000000 5.339429 6.579586 8.059311 2.768185 3.190812 7.660372 4.470585 5.413851 5.968656 5.463789 7.229414 2.153678 1.103652 4.485722 5.124717 6.355292 5.336273 6.457120 3.380400 1.775285 0.000000 4.346576 6.042525 7.358543 3.370708 2.579982 6.647858 4.050665 4.911099 5.034240 4.815422 6.360017 2.212027 1.103713 4.501670 4.872708 5.946255 4.243032 5.363824 2.293099 1.796761 1.796015 0.000000 6.841906 6.887902 2.544665 6.894164 6.264226 1.020226 5.922283 4.531847 3.411615 6.466738 2.076390 6.760540 7.545637 6.668409 4.572291 4.736885 3.584993 3.896194 6.507784 7.302557 8.588428 7.620907 0.000000 5.770897 6.358624 3.239341 5.961594 5.073793 1.018119 5.082060 3.987422 2.646328 5.667380 2.114146 5.574457 6.140643 5.970036 4.083147 4.563570 2.311731 3.150577 5.158605 5.902223 7.225362 6.080636 1.758918 0.000000 0.994943 2.404589 6.129015 5.775455 3.612376 6.470297 3.302899 4.245421 4.257557 1.979254 5.596837 4.948852 5.670418 3.993323 5.215333 4.504155 4.473095 3.503919 3.107129 6.526329 6.223697 5.210723 7.384907 6.395299 0.000000 C7H12N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08589999999992 AuxInfo=1/0/N:13,8,9,12,7,11,10,6,5,4,3,1,2/CRV:4.3,6.3,7.3,10.1,11.1,13.1/rA:25OO1O1O1NNCCCC3C3C3CHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s1s2s7;s3s6s9;s4s5;s12;s7;s8;s8;s9;s9;s5;s13;s13;s13;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8283352 0.4903663 0.3695483 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= 5253 NPrTT= 26874 LenC2= 4832 LenP2D= 16387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.98D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -683.158286531204 -682.799623040207 0.358663490997 -683.396568489093 -0.596945448886 -683.523300537791 -0.126732048698 -683.549363632524 -0.026063094733 -683.563192685744 -0.013829053221 -683.564557578742 -0.001364892998 -683.564684907503 -0.000127328762 -683.564692029817 -0.000007122314 -683.564692965839 -0.000000936022 -683.564796986682 -0.000104020843 -683.564796798837 0.000000187845 -683.564797143657 -0.000000344820 -683.564797210118 -0.000000066461 -683.564797232966 -0.000000022848 -683.564797233676 -0.000000000710 -683.564797233893 -0.000000000217 -683.564797233920 -0.000000000027 -683.564797233912 0.000000000008 -683.564797234 19 6.804712231895e+02 -3.223634930307e+03 1.048227587899e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097385. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.67D-15 1.28D-09 XBig12= 1.43D+02 4.96D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.67D-15 1.28D-09 XBig12= 4.58D+01 1.44D+00. 75 vectors produced by pass 2 Test12= 6.67D-15 1.28D-09 XBig12= 1.15D-01 3.63D-02. 75 vectors produced by pass 3 Test12= 6.67D-15 1.28D-09 XBig12= 7.44D-05 8.80D-04. 46 vectors produced by pass 4 Test12= 6.67D-15 1.28D-09 XBig12= 5.53D-09 1.00D-05. 5 vectors produced by pass 5 Test12= 6.67D-15 1.28D-09 XBig12= 5.72D-13 1.27D-07. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 351 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.856 -6.409 104.372 6.577 -4.225 95.530 141.156 -20.349 173.966 22.311 -12.948 200.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT908.300S 2017-12-12T11:23:25.000+01:00 -18.83594 -18.78792 -18.73468 -18.73468 -14.03543 -14.02807 -10.05903 -10.00971 -10.00786 -9.97185 -9.91828 -9.90986 -9.90918 -1.03899 -0.96010 -0.95005 -0.94783 -0.85647 -0.83151 -0.74043 -0.69374 -0.66201 -0.61315 -0.56351 -0.54393 -0.52619 -0.49945 -0.49464 -0.45284 -0.43426 -0.42972 -0.42398 -0.41218 -0.40350 -0.39293 -0.37672 -0.36801 -0.35713 -0.34942 -0.34342 -0.33894 -0.32066 -0.31472 -0.30472 -0.29784 -0.25666 -0.23400 -0.22507 -0.20679 -0.20435 -0.07346 -0.02717 -0.02471 0.01202 0.04522 0.06250 0.08793 0.09500 0.10183 0.11067 0.11583 0.12631 0.13410 0.14286 0.14761 0.15946 0.16254 0.17487 0.17814 0.18740 0.19878 0.20866 0.21536 0.23530 0.24310 0.25449 0.26091 0.26692 0.28875 0.30777 0.31401 0.31917 0.34170 0.35185 0.36394 0.37197 0.38244 0.38876 0.40001 0.40584 0.44230 0.44418 0.45525 0.45944 0.48256 0.49894 0.50450 0.50709 0.54556 0.55778 0.57859 0.58614 0.61258 0.63642 0.64658 0.65269 0.72727 0.74775 0.75069 0.75557 0.77694 0.80254 0.81055 0.81668 0.82963 0.84849 0.87242 0.88573 0.89002 0.90718 0.91360 0.94835 0.96959 1.01948 1.04273 1.05233 1.06778 1.10385 1.11182 1.13560 1.16484 1.18824 1.23126 1.26035 1.31685 1.37810 1.45462 1.60473 1.67156 1.68245 1.69789 22.35711 22.40326 22.43618 22.56884 22.60278 22.61020 22.65386 31.43811 31.47800 41.43392 41.51676 41.54971 41.55175 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N C C C C C C C H H H H H H H H H H H H -0.452010 -0.202254 -0.255111 -0.271328 -0.413091 -0.620318 -0.139964 -0.393625 -0.512546 0.131003 0.241870 0.244805 -0.774805 0.307492 0.265181 0.276342 0.216438 0.244396 0.344912 0.252291 0.256650 0.212258 0.337119 0.312214 0.392081 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N N C C C C C C C -0.059929 -0.202254 -0.255111 -0.271328 -0.068179 0.029016 0.167528 0.147898 -0.051712 0.131003 0.241870 0.244805 -0.053606 0.00000 6.06479051e-01 -4.85246487e-01 2.92788463e+00 1.01856166e+02 -6.40898408e+00 1.04372362e+02 6.57660083e+00 -4.22510427e+00 9.55296109e+01 -10.3110 -5.6349 -0.0009 -0.0003 0.0004 9.3693 20.3028 28.8150 41.4900 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2475 28.2923 41.4703 50.7367 64.0595 79.4759 95.8382 119.6563 174.9768 208.3974 236.8933 311.7241 353.3274 405.7844 442.1987 490.8802 510.9350 524.9140 541.2688 573.3421 588.0428 613.1879 616.5905 644.7559 669.6940 719.3341 767.4933 826.3623 874.3937 909.4941 942.9836 981.2045 1010.1480 1042.1147 1050.1060 1070.9657 1099.4876 1130.7384 1178.7306 1223.6334 1237.1803 1273.2403 1284.2879 1295.4922 1328.4631 1346.5044 1368.2977 1387.5618 1443.9152 1449.9703 1462.0272 1467.8795 1477.4634 1597.0166 1611.9062 1645.7748 1681.2098 2976.6884 2996.4632 3010.3895 3028.6613 3037.2737 3094.7908 3098.3530 3099.6762 3516.3243 3523.8613 3554.7913 3673.7924 5.4605 5.7132 7.6455 2.7816 1.5676 2.3547 3.7245 4.1608 4.2980 4.4658 4.5082 4.1631 4.4677 2.6504 3.5359 1.3454 3.8164 1.7679 2.6290 1.7633 1.8850 1.6152 3.0544 1.7440 2.0409 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