Gaussian 09 GINC-KIMIK2068 CBGUSER 000235046 EM64L-G09RevD.01 17-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 194.12259999999992 0 1 AuxInfo=1/0/N:15,13,14,10,11,9,12,5,6,7,8,4,3,1,2/E:(2,3)(4,5)(8,9)(10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:24O1O1O1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s4;s5;s6;s3s9;s10;s11s13;s12;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22078.inp" -scrdir="/scratch/" chk=000235046.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 000235046 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 2 3 4 4 4 5 5 5 6 6 9 9 9 10 10 11 11 12 13 13 14 15 15 15 7 8 12 7 8 9 6 7 10 8 11 12 16 17 13 18 14 19 15 14 20 21 22 23 24 1.2008 1.2032 1.2089 1.4458 1.4409 1.4675 1.4241 1.5016 1.3775 1.5015 1.3776 1.5363 1.1208 1.1187 1.4163 1.0912 1.4162 1.0911 1.4934 1.3894 1.0917 1.0916 1.1011 1.1029 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 8 6 6 7 5 5 8 1 1 4 2 2 4 4 4 4 12 12 16 5 5 13 6 6 14 3 3 9 10 10 14 11 11 13 12 12 12 22 22 23 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 9 9 7 10 10 8 11 11 4 5 5 4 6 6 12 16 17 16 17 17 13 18 18 14 19 19 9 15 15 14 20 20 13 21 21 22 23 24 23 24 24 112.7667 123.2844 123.9416 109.0758 121.2341 129.6896 109.0129 121.2222 129.7649 124.1818 131.3309 104.4864 124.3233 131.0165 104.6573 114.6937 109.1605 109.7674 108.6568 107.8444 106.3875 117.6693 121.4977 120.8329 117.6763 121.4952 120.8285 118.3842 123.1889 118.3903 121.0998 118.8544 120.0458 121.0983 118.8609 120.0408 111.1149 111.6171 111.8981 107.4178 107.1736 107.3732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 8 8 9 9 7 7 9 9 7 7 7 8 8 8 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 4 4 16 16 17 17 5 5 18 18 6 6 19 19 3 3 3 9 9 9 10 10 20 20 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 14 14 14 14 1 5 1 5 2 6 2 6 12 16 17 12 16 17 8 11 8 11 1 4 1 4 13 18 13 18 2 4 2 4 14 19 14 19 3 15 3 15 3 15 14 20 14 20 13 21 13 21 22 23 24 22 23 24 11 21 11 21 179.7526 0.0636 0.699 -178.99 179.2036 -0.2312 -1.75 178.8152 -100.0198 22.1558 138.4033 81.0321 -156.7924 -40.5448 -0.2895 179.7043 179.9463 -0.0599 -179.5137 0.1437 0.2243 179.8817 -0.0023 179.9592 -179.7127 0.2487 -179.065 0.3164 0.9419 -179.6767 0.0712 -179.8811 -179.9364 0.1113 158.6531 -23.4766 36.2047 -145.9249 -78.726 99.1443 0.05 -179.9967 -179.9118 0.0416 -0.0234 -179.9903 179.9292 -0.0376 4.6232 124.5031 -115.136 -173.1379 -53.258 67.103 -0.0379 179.9286 -179.9907 -0.0242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 144 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= 5886 NPrTT= 30723 LenC2= 5432 LenP2D= 18777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.53D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00091 0.00294 0.00792 0.01186 0.01261 0.01635 0.01719 0.01981 0.02045 0.02065 0.02137 0.02212 0.02223 0.02540 0.03188 0.03795 0.04773 0.06107 0.06720 0.07200 0.10509 0.13374 0.14073 0.15394 0.15508 0.15778 0.15999 0.16003 0.16070 0.16889 0.21999 0.22165 0.22401 0.23863 0.24542 0.24742 0.25013 0.25158 0.25299 0.26332 0.29897 0.30350 0.30972 0.31635 0.32122 0.32869 0.33182 0.33569 0.33795 0.34065 0.34621 0.34636 0.34681 0.34772 0.35846 0.37009 0.39181 0.40724 0.41879 0.45975 0.47871 0.49858 0.79956 0.95169 1.02193 RFO step: Lambda=-1.76506570D-07. 1 2 3 0.00237552 0.00000254 0.00000000 0.00000178 0.00000008 0.00000008 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 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.37245 2.37236 2.37244 2.69885 2.70356 2.76015 2.67818 2.83071 2.65057 2.82840 2.65079 2.92647 2.08565 2.09283 2.68269 2.06811 2.68266 2.06808 2.86703 2.67959 2.06950 2.06949 2.07956 2.08907 2.09163 1.95296 2.16816 2.16174 1.89461 2.11953 2.26904 1.89358 2.12003 2.26957 2.17633 2.26525 1.84160 2.17453 2.26664 1.84202 2.02165 1.92618 1.86918 1.87897 1.87431 1.88929 2.05135 2.10875 2.12309 2.05107 2.10894 2.12317 2.06726 2.14980 2.06584 2.11223 2.08808 2.08288 2.11216 2.08798 2.08304 1.91344 1.93909 1.91743 1.92065 1.89942 1.87307 -3.13530 0.00261 0.03298 -3.11229 -3.14146 -0.00103 -0.02645 3.11398 -1.31293 0.82727 2.88012 1.85849 -2.28450 -0.23164 0.00269 -3.14078 -3.13972 0.00000 3.13441 -0.00325 -0.00627 3.13925 0.00034 3.14035 3.14093 -0.00224 3.13925 -0.00109 -0.00025 -3.14059 -0.00044 -3.14074 3.13883 -0.00147 2.87923 -0.28720 0.71430 -2.45213 -1.31661 1.80014 -0.00023 3.14058 -3.14023 0.00058 0.00055 -3.14073 3.14083 -0.00045 0.14811 2.27483 -1.93843 -2.96738 -0.84066 1.22926 -0.00022 3.14106 -3.14103 0.00025 0.00001 -0.00004 0.00007 -0.00003 0.00001 -0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00008 -0.00007 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00010 -0.00002 0.00007 0.00007 0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00009 0.00013 -0.00027 0.00020 -0.00006 -0.00014 0.00009 0.00001 -0.00006 0.00006 -0.00004 0.00010 -0.00007 0.00001 0.00000 -0.00002 0.00000 0.00022 0.00006 0.00000 0.00000 0.00004 0.00001 0.00002 -0.00005 0.00040 -0.00035 0.00002 0.00007 -0.00009 -0.00002 0.00001 0.00002 0.00021 -0.00025 0.00004 -0.00016 0.00015 0.00001 -0.00046 -0.00033 0.00055 0.00040 0.00017 -0.00033 -0.00005 0.00003 0.00003 -0.00003 0.00010 -0.00007 0.00021 -0.00017 -0.00007 0.00000 -0.00006 0.00006 0.00001 -0.00007 0.00006 -0.00006 0.00004 0.00004 -0.00010 -0.00002 0.00010 0.00059 0.00008 0.00059 0.00008 -0.00084 -0.00015 -0.00083 -0.00014 -0.00167 -0.00175 -0.00200 -0.00168 -0.00175 -0.00201 -0.00012 0.00007 -0.00013 0.00005 -0.00051 0.00003 -0.00050 0.00004 0.00002 -0.00007 0.00000 -0.00009 0.00090 0.00017 0.00070 -0.00004 -0.00009 -0.00005 0.00015 0.00018 -0.00095 -0.00216 -0.00051 -0.00171 -0.00041 -0.00162 -0.00006 -0.00006 0.00003 0.00003 0.00005 0.00000 0.00001 -0.00004 0.00089 0.00075 0.00093 0.00215 0.00201 0.00219 0.00002 0.00007 0.00003 0.00007 -0.00002 0.00001 -0.00001 0.00004 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 0.00002 -0.00004 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00005 -0.00002 0.00003 -0.00002 -0.00001 -0.00021 -0.00002 0.00010 0.00010 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00012 0.00002 -0.00016 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00025 0.00033 -0.00012 0.00009 -0.00002 0.00033 0.00034 -0.00003 -0.00002 -0.00040 -0.00031 -0.00005 0.00005 0.00006 0.00002 0.00008 -0.00033 -0.00038 -0.00031 0.00005 0.00013 -0.00004 0.00003 -0.00022 -0.00023 -0.00012 -0.00013 0.00001 -0.00003 -0.00011 -0.00015 0.00024 0.00015 0.00016 0.00006 -0.00005 -0.00001 0.00004 0.00009 -0.00018 -0.00055 -0.00008 -0.00045 -0.00016 -0.00053 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00003 -0.00173 -0.00206 -0.00203 -0.00134 -0.00167 -0.00165 0.00001 0.00002 0.00001 0.00003 0.00005 -0.00008 0.00011 -0.00023 0.00016 -0.00008 -0.00013 0.00009 0.00001 -0.00005 0.00005 -0.00004 0.00011 -0.00007 0.00002 0.00000 -0.00002 0.00000 0.00027 0.00006 0.00000 0.00000 0.00004 0.00007 -0.00003 -0.00003 0.00036 -0.00032 0.00002 0.00006 -0.00009 -0.00002 0.00001 0.00001 0.00018 -0.00020 0.00002 -0.00013 0.00013 0.00000 -0.00067 -0.00036 0.00065 0.00050 0.00020 -0.00031 -0.00005 0.00004 0.00001 -0.00003 0.00011 -0.00008 0.00034 -0.00015 -0.00023 0.00000 -0.00007 0.00007 0.00000 -0.00008 0.00008 -0.00008 -0.00021 0.00037 -0.00022 0.00007 0.00008 0.00091 0.00042 0.00056 0.00006 -0.00124 -0.00046 -0.00087 -0.00009 -0.00161 -0.00173 -0.00192 -0.00201 -0.00213 -0.00232 -0.00007 0.00019 -0.00018 0.00009 -0.00073 -0.00020 -0.00061 -0.00008 0.00003 -0.00010 -0.00011 -0.00023 0.00115 0.00031 0.00086 0.00002 -0.00014 -0.00006 0.00019 0.00027 -0.00113 -0.00271 -0.00058 -0.00216 -0.00058 -0.00216 -0.00008 -0.00009 0.00005 0.00004 0.00008 0.00002 0.00000 -0.00006 -0.00084 -0.00131 -0.00110 0.00081 0.00034 0.00054 0.00003 0.00009 0.00004 0.00010 2.37250 2.37228 2.37256 2.69862 2.70372 2.76006 2.67804 2.83080 2.65057 2.82835 2.65084 2.92643 2.08576 2.09276 2.68271 2.06811 2.68264 2.06808 2.86730 2.67965 2.06950 2.06949 2.07960 2.08914 2.09161 1.95293 2.16851 2.16142 1.89463 2.11959 2.26896 1.89357 2.12005 2.26957 2.17651 2.26505 1.84162 2.17439 2.26677 1.84202 2.02098 1.92583 1.86983 1.87947 1.87451 1.88898 2.05130 2.10879 2.12310 2.05104 2.10905 2.12309 2.06760 2.14965 2.06562 2.11223 2.08801 2.08295 2.11216 2.08790 2.08312 1.91336 1.93888 1.91779 1.92043 1.89949 1.87315 -3.13439 0.00303 0.03354 -3.11222 3.14049 -0.00149 -0.02732 3.11389 -1.31454 0.82554 2.87821 1.85648 -2.28663 -0.23396 0.00262 -3.14059 -3.13989 0.00008 3.13368 -0.00345 -0.00689 3.13917 0.00037 3.14025 3.14082 -0.00248 3.14040 -0.00078 0.00061 -3.14057 -0.00058 -3.14080 3.13901 -0.00120 2.87810 -0.28991 0.71372 -2.45430 -1.31719 1.79798 -0.00031 3.14049 -3.14019 0.00062 0.00063 -3.14072 3.14083 -0.00051 0.14727 2.27352 -1.93953 -2.96658 -0.84032 1.22981 -0.00019 3.14116 -3.14099 0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000022 0.009469 0.002376 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.444436e-07 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 2 3 4 4 4 5 5 5 6 6 9 9 9 10 10 11 11 12 13 13 14 15 15 15 7 8 12 7 8 9 6 7 10 8 11 12 16 17 13 18 14 19 15 14 20 21 22 23 24 1.2554 1.2554 1.2554 1.4282 1.4307 1.4606 1.4172 1.4979 1.4026 1.4967 1.4027 1.5486 1.1037 1.1075 1.4196 1.0944 1.4196 1.0944 1.5172 1.418 1.0951 1.0951 1.1005 1.1055 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 7 7 8 6 6 7 5 5 8 1 1 4 2 2 4 4 4 4 12 12 16 5 5 13 6 6 14 3 3 9 10 10 14 11 11 13 12 12 12 22 22 23 4 4 4 5 5 5 6 6 6 7 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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 D52 D53 D54 D55 D56 D57 8 8 9 9 7 7 9 9 7 7 7 8 8 8 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 4 4 16 16 17 17 5 5 18 18 6 6 19 19 3 3 3 9 9 9 10 10 20 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 14 14 14 1 5 1 5 2 6 2 6 12 16 17 12 16 17 8 11 8 11 1 4 1 4 13 18 13 18 2 4 2 4 14 19 14 19 3 15 3 15 3 15 14 20 14 20 13 21 13 21 22 23 24 22 23 24 11 21 11 -179.6396 0.1498 1.8898 -178.3208 180.0075 -0.0592 -1.5152 178.418 -75.2251 47.3991 165.019 106.4837 -130.892 -13.2722 0.154 -179.9536 -179.8925 -0.0001 179.5887 -0.1859 -0.3595 179.8659 0.0194 179.929 179.9618 -0.1285 179.866 -0.0624 -0.0142 -179.9426 -0.0252 -179.951 179.8415 -0.0842 164.9678 -16.4555 40.9264 -140.4969 -75.4364 103.1403 -0.0131 179.9419 -179.922 0.0331 0.0313 -179.9507 179.9564 -0.0257 8.4862 130.3382 -111.0637 -170.0186 -48.1665 70.4316 -0.0125 179.9696 -179.9677 -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|-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 0 194.12259999999992 AuxInfo=1/0/N:15,13,14,10,11,9,12,5,6,7,8,4,3,1,2/E:(2,3)(4,5)(8,9)(10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:24O1O1O1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s4;s5;s6;s3s9;s10;s11s13;s12;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.630861 0.000000 4.475363 4.623467 0.000000 2.341605 2.340780 3.601552 0.000000 2.465435 3.559720 5.718585 2.330539 0.000000 3.559377 2.464456 5.756242 2.329318 1.424052 0.000000 1.200801 3.548316 4.464206 1.445818 1.501613 2.383377 0.000000 3.544561 1.203221 4.542011 1.440938 2.382353 1.501499 2.403978 0.000000 2.935107 2.947432 2.363856 1.467454 3.753002 3.754885 2.563696 2.567292 0.000000 3.178315 4.827239 6.952993 3.684455 1.377539 2.441301 2.606626 3.694676 5.067073 0.000000 4.827388 3.175927 7.015338 3.682979 2.441185 1.377570 3.695462 2.607352 5.069960 2.852431 0.000000 3.792004 3.507502 1.208946 2.529329 4.647011 4.579662 3.524518 3.368625 1.536345 5.922542 5.816903 0.000000 4.561626 5.217843 8.041717 4.661470 2.390692 2.773879 3.843488 4.255899 6.115408 1.416279 2.443108 6.934861 0.000000 5.219095 4.559466 8.068119 4.660904 2.773788 2.390772 4.256148 3.843830 6.116572 2.443160 1.416240 6.891246 1.389381 0.000000 4.382577 3.242668 2.380867 2.909819 4.606386 4.311097 3.867045 3.235535 2.602417 5.820831 5.349253 1.493431 6.631937 6.435736 0.000000 2.580766 3.976704 2.556396 2.118817 4.075345 4.405258 2.668702 3.441709 1.120840 5.257416 5.765822 2.172180 6.454168 6.662260 3.457035 0.000000 3.859497 2.768063 2.800704 2.124959 4.385052 4.120872 3.382042 2.765700 1.118740 5.729212 5.321863 2.159933 6.654469 6.487581 3.163715 1.793156 0.000000 3.063591 5.717714 7.237784 4.232872 2.158487 3.439366 2.915335 4.538912 5.478754 1.091207 3.943629 6.317715 2.186500 3.431638 6.344627 5.463689 6.237055 0.000000 5.717293 3.060299 7.343267 4.230565 3.439155 2.158384 4.539875 2.916600 5.483446 3.943504 1.091083 6.142095 3.431449 2.186315 5.564003 6.304227 5.563682 5.034696 0.000000 5.318783 6.305799 9.019808 5.691545 3.377346 3.865536 4.754889 5.345871 7.129367 2.165614 3.430895 7.938989 1.091680 2.154298 7.630449 7.395253 7.699238 2.502465 4.331298 0.000000 6.307065 5.316152 9.061904 5.690711 3.865408 3.377418 5.346108 4.755493 7.131147 3.430876 2.165621 7.870906 2.154215 1.091643 7.324250 7.717913 7.440355 4.331405 2.502381 2.482471 0.000000 5.303246 4.183513 2.553248 3.999342 5.640381 5.348171 4.896455 4.301333 3.536397 6.800518 6.310678 2.151184 7.587795 7.378952 1.101121 4.286039 4.022809 7.284877 6.460309 8.557153 8.224516 0.000000 4.862117 2.450536 3.132314 2.948414 4.593457 3.963620 4.109522 2.784831 2.852736 5.850350 4.841176 2.158758 6.478039 6.058971 1.102876 3.897148 3.103086 6.535020 4.864499 7.518438 6.865943 1.776466 0.000000 3.911931 3.474950 3.084722 2.809776 3.998534 3.878654 3.403120 3.153222 2.954403 5.077673 4.888631 2.158588 5.888062 5.809797 1.098127 3.693926 3.744177 5.554518 5.246785 6.829364 6.708690 1.769861 1.773548 0.000000 1.3131227 0.3992884 0.3356113 -10.03711 -9.99953 -9.95574 -9.94820 -9.94792 -9.94281 -9.94272 -9.94105 -9.94066 -9.89871 -1.02448 -1.01404 -0.99127 -0.89499 -0.82372 -0.74972 -0.72278 -0.69587 -0.66487 -0.62481 -0.59572 -0.57101 -0.53772 -0.49773 -0.48515 -0.46950 -0.45021 -0.44571 -0.42605 -0.42312 -0.42052 -0.40700 -0.40279 -0.39412 -0.38600 -0.37702 -0.36518 -0.35634 -0.35401 -0.34508 -0.34366 -0.32067 -0.27343 -0.26780 -0.26456 -0.25679 -0.23844 -0.20703 -0.12531 -0.08419 -0.06328 -0.02470 0.01078 0.07719 0.08067 0.09276 0.09750 0.09947 0.10942 0.11683 0.12256 0.12438 0.13294 0.15377 0.15681 0.16407 0.17198 0.18140 0.18426 0.19814 0.20836 0.22683 0.23745 0.24327 0.24847 0.25179 0.26197 0.26756 0.27524 0.28336 0.29120 0.30657 0.31149 0.31918 0.32746 0.33491 0.34048 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122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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|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|V|V|V|V|V|V|V|V|V|V|V -18.78357 -18.78353 -18.76473 -14.06047 -10.03717 -10.03711 -9.99953 -9.95574 -9.94820 -9.94792 -9.94281 -9.94272 -9.94105 -9.94066 -9.89871 -1.02448 -1.01404 -0.99127 -0.89499 -0.82372 -0.74972 -0.72278 -0.69587 -0.66487 -0.62481 -0.59572 -0.57101 -0.53772 -0.49773 -0.48515 -0.46950 -0.45021 -0.44571 -0.42605 -0.42312 -0.42052 -0.40700 -0.40279 -0.39412 -0.38600 -0.37702 -0.36518 -0.35634 -0.35401 -0.34508 -0.34366 -0.32067 -0.27343 -0.26780 -0.26456 -0.25679 -0.23844 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6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85919 0.97650 0.83210 1.28574 1.11376 1.00887 0.38471 0.22069 0.33796 1.13244 0.85920 0.97390 0.83670 1.27325 1.11728 1.02140 0.36671 0.22661 0.35465 1.13247 0.85919 0.97795 0.83610 1.09385 0.98544 1.32026 0.21568 0.32225 0.41957 1.15927 0.83095 0.82364 0.72757 0.96423 0.97451 1.12714 0.13860 0.07704 0.43675 1.17430 0.81375 0.75169 0.48412 0.91410 0.91897 0.79744 -0.02314 -0.21191 0.21115 1.17430 0.81375 0.75163 0.48423 0.91050 0.92054 0.79989 -0.03077 -0.22962 0.20827 1.17449 0.81385 0.79410 0.20314 0.90367 0.85699 0.75171 0.16446 0.09129 0.15393 1.17448 0.81384 0.79308 0.21293 0.91082 0.85368 0.74965 0.13781 0.09948 0.15055 1.17429 0.81420 0.73362 0.67292 0.75763 0.98155 0.91793 0.03939 0.21481 0.15698 1.17436 0.81399 0.75501 0.55495 0.91434 0.96033 0.75100 0.04538 0.18755 0.20546 1.17436 0.81400 0.75495 0.55340 0.91430 0.96037 0.75154 0.04814 0.19158 0.20445 1.17464 0.81394 0.80413 0.28702 0.85789 0.69664 0.91312 0.03153 0.12955 0.05715 1.17441 0.81413 0.75946 0.51422 0.93454 0.92404 0.75357 0.12366 -0.00491 0.21925 1.17441 0.81413 0.75933 0.51397 0.93133 0.92535 0.75550 0.10957 0.00107 0.22936 1.17415 0.81426 0.72650 0.71090 0.94423 0.92774 0.89018 0.23216 0.21046 0.16854 0.49538 0.22958 0.49856 0.23351 0.51256 0.21605 0.51280 0.21557 0.51579 0.24101 0.51585 0.24105 0.50604 0.23184 0.50207 0.22067 0.50552 0.24853 5.6199 -1.0607 0.9587 5.7990 -87.7586 -93.8673 -83.7262 4.7748 2.1325 0.5407 0.6921 -5.4166 4.7245 4.7748 2.1325 0.5407 159.4787 -21.0665 -12.3122 27.0936 -24.6647 2.6730 -16.9099 -9.0763 4.9085 -2.3870 -3363.2987 -863.7356 -322.9807 112.1004 94.1298 3.1086 79.0833 6.6335 70.1658 -598.8701 -565.6287 -191.2480 2.3108 10.2476 1.6128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:15,13,14,10,11,9,12,5,6,7,8,4,3,1,2/E:(2,3)(4,5)(8,9)(10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:24O1O1O1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s4;s5;s6;s3s9;s10;s11s13;s12;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.707871 0.000000 4.285055 4.959497 0.000000 2.378434 2.379521 3.673597 0.000000 2.495398 3.590691 5.747507 2.329821 0.000000 3.592122 2.495033 5.908392 2.331164 1.417229 0.000000 1.255445 3.567063 4.403206 1.428170 1.497946 2.367143 0.000000 3.568005 1.255398 4.746910 1.430664 2.365258 1.496723 2.368635 0.000000 2.969722 2.962727 2.413811 1.460606 3.748478 3.747732 2.553356 2.551200 0.000000 3.204980 4.881776 6.963847 3.707117 1.402619 2.459595 2.629183 3.705057 5.085922 0.000000 4.883102 3.205730 7.232270 3.708846 2.460049 1.402739 3.707128 2.628496 5.084736 2.881126 0.000000 3.449660 3.923149 1.255442 2.550054 4.586340 4.699134 3.336709 3.590752 1.548621 5.831137 6.010848 0.000000 4.593435 5.270206 8.119803 4.686883 2.413211 2.798542 3.862835 4.274153 6.134919 1.419618 2.469925 6.931185 0.000000 5.270662 4.593913 8.234518 4.687581 2.798925 2.413096 4.275893 3.861710 6.134457 2.469983 1.419603 7.006380 1.417979 0.000000 3.685293 4.092428 2.441802 2.930524 4.425257 4.529963 3.465373 3.687017 2.632947 5.538500 5.707940 1.517167 6.534098 6.605547 0.000000 2.861296 3.822267 2.593751 2.115020 4.129336 4.358776 2.796865 3.327197 1.103680 5.360702 5.717989 2.157126 6.512180 6.660081 3.440439 0.000000 4.006851 2.516746 2.808440 2.076283 4.368644 4.020986 3.411047 2.599464 1.107476 5.758482 5.218215 2.156367 6.648065 6.424819 3.209791 1.791677 0.000000 3.064982 5.766956 7.158168 4.243482 2.176711 3.452851 2.933709 4.539345 5.486862 1.094398 3.975476 6.116742 2.200728 3.468744 5.847571 5.608706 6.295947 0.000000 5.768580 3.066716 7.611949 4.246021 3.453251 2.176923 4.541431 2.933726 5.484800 3.975458 1.094380 6.415353 3.468716 2.200751 6.127317 6.198533 5.403918 5.069772 0.000000 5.359039 6.360079 9.083028 5.724595 3.410360 3.893531 4.788375 5.368037 7.157778 2.179968 3.453927 7.911678 1.095131 2.175265 7.466615 7.480971 7.713534 2.535426 4.365605 0.000000 6.360480 5.359963 9.262602 5.725545 3.893911 3.410270 5.369785 4.787451 7.157022 3.454036 2.179890 8.027103 2.175364 1.095128 7.576128 7.706314 7.373610 4.365686 2.535385 2.491351 0.000000 4.589955 5.029865 2.578526 4.018731 5.474755 5.587913 4.514347 4.743116 3.548439 6.520274 6.712517 2.152832 7.505610 7.588636 1.100458 4.265674 4.028175 6.765842 7.088649 8.399891 8.529794 0.000000 4.135252 3.375096 3.215908 2.839721 4.225753 4.015139 3.578076 3.149575 2.841316 5.381752 5.043262 2.175221 6.181752 6.039726 1.105490 3.850397 3.148246 5.878797 5.324257 7.154896 6.938357 1.807506 0.000000 2.998736 4.469642 3.103458 2.900230 3.870720 4.274673 2.949008 3.770024 2.983545 4.807043 5.458616 2.160532 5.878811 6.152507 1.106845 3.635018 3.800613 4.982710 6.049326 6.732582 7.149213 1.795088 1.782059 0.000000 1.2999215 0.3888197 0.3312508 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= 164 164 164 164 164 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 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 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 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 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 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 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 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 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 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 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= 5886 NPrTT= 30723 LenC2= 5427 LenP2D= 18727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.83D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -703.795376057137 -703.552352506128 0.243023551009 -704.048614233381 -0.496261727253 -704.116301267689 -0.067687034309 -704.120623384811 -0.004322117121 -704.124175274862 -0.003551890051 -704.124557938411 -0.000382663549 -704.124596663627 -0.000038725216 -704.124598441254 -0.000001777627 -704.124699738809 -0.000101297555 -704.124699616412 0.000000122397 -704.124699938327 -0.000000321915 -704.124699984602 -0.000000046275 -704.124699993160 -0.000000008559 -704.124699994327 -0.000000001166 -704.124699994376 -0.000000000049 -704.124699994402 -0.000000000027 -704.124699994 17 7.015634064809e+02 -3.521852745702e+03 1.177172460570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.21105325e+00 -4.17329236e-01 3.77184577e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.022104802 0.074273233 -0.016115861 -0.028210954 -0.073232821 0.004750837 -0.070471487 0.024628523 -0.007373644 0.000133378 -0.001969915 -0.002357594 -0.016191383 -0.011010522 -0.001428580 -0.015331129 0.011937273 -0.004834215 0.018391919 -0.077584706 0.015452713 0.026222142 0.076842265 -0.008302414 0.007619563 0.002821344 -0.012788479 0.011751052 0.011008377 0.000697203 0.010705414 -0.011337643 0.003921881 0.051881265 -0.017543585 0.000437657 0.005739301 0.017055779 -0.001447881 0.004132291 -0.017267497 0.003353165 0.001628314 -0.009815329 0.017088638 0.003066841 -0.006987360 0.007117264 0.002954213 0.003404946 0.005493364 -0.000669983 0.002302108 -0.000470095 -0.000845731 -0.002344400 0.000191482 0.002527713 0.000379534 0.000435493 0.002507049 -0.000486979 0.000548060 -0.002819946 0.002248535 -0.001839186 0.002079856 -0.000283546 -0.002340842 0.005305105 0.002962384 -0.000188968 0.077584706 0.022720003 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -704.139388911744 -704.139433432217 -0.000044520473 -704.139432960956 0.000000471261 -704.139506782132 -0.000073821176 -704.139506119771 0.000000662361 -704.139507065724 -0.000000945953 -704.139507073138 -0.000000007414 -704.139507089046 -0.000000015908 -704.139507089842 -0.000000000796 -704.139507089983 -0.000000000141 -704.139507090030 -0.000000000047 -704.139507090007 0.000000000023 -704.139507090 12 7.008527216999e+02 -3.503507863968e+03 1.168383945807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 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 V V V V V V V V V V V -18.785356 -18.783941 -18.767970 -14.073349 -10.042169 -10.041151 -10.006399 -9.960266 -9.954391 -9.953984 -9.949149 -9.948947 -9.947510 -9.947218 -9.908336 -1.002044 -0.983954 -0.965936 -0.901900 -0.822593 -0.754220 -0.721197 -0.697974 -0.667701 -0.632667 -0.598313 -0.575585 -0.539502 -0.501534 -0.487157 -0.471060 -0.447238 -0.446695 -0.426410 -0.423641 -0.418990 -0.407526 -0.399541 -0.391505 -0.379366 -0.370091 -0.366427 -0.357746 -0.354167 -0.347286 -0.345103 -0.314178 -0.272394 -0.267605 -0.262470 -0.258287 -0.238690 -0.210860 -0.135835 -0.090376 -0.074500 -0.033706 -0.001095 0.071056 0.075886 0.085937 0.090235 0.098136 0.105480 0.117455 0.118044 0.121615 0.127528 0.137238 0.146392 0.159671 0.165185 0.176829 0.180116 0.191602 0.204297 0.224395 0.226491 0.234457 0.238043 0.249445 0.255613 0.261744 0.271000 0.283654 0.297356 0.299706 0.307021 0.315565 0.325994 0.331902 0.334391 0.340563 0.343873 0.359083 0.364695 0.382324 0.389092 0.401046 0.416399 0.425280 0.430334 0.436457 0.443532 0.455850 0.462461 0.475679 0.503895 0.513557 0.518205 0.528107 0.544480 0.585277 0.586383 0.612398 0.631912 0.649567 0.660034 0.679560 0.705017 0.732822 0.748227 0.769855 0.775853 0.785156 0.801867 0.823671 0.850146 0.876983 0.887420 0.892486 0.918515 0.922600 0.960095 0.981817 0.985739 1.021142 1.061693 1.089867 1.100413 1.108629 1.129311 1.134043 1.148918 1.195009 1.228988 1.232487 1.277952 1.428291 1.451219 1.637224 1.662644 1.714252 22.235365 22.390159 22.454224 22.529684 22.547144 22.550021 22.573751 22.606436 22.652782 22.658453 22.756024 31.477504 41.516600 41.518211 41.539716 29.116983 29.116870 29.117045 22.044300 15.955649 15.955595 15.957849 15.956303 15.951323 15.951076 15.954629 15.954858 15.956198 15.956218 15.954597 2.382371 2.663377 2.644109 2.201731 1.551399 1.554357 1.670224 1.665025 1.499093 1.958974 1.590185 1.568030 1.413850 1.500231 1.507074 1.325817 1.495885 1.536984 1.266106 1.634456 1.190425 1.352437 2.033692 2.067448 1.555854 1.843028 1.541149 1.437666 1.290573 1.429913 1.494483 1.830523 1.941694 1.251319 1.714055 2.169958 2.454112 2.299263 1.931754 1.558063 2.028255 1.736387 2.170936 1.478490 1.443262 1.860644 1.620415 1.313668 1.166152 1.358151 1.248539 1.693165 1.436510 1.354953 1.227576 1.819490 1.370535 1.536985 1.016141 1.507358 2.138358 1.328961 1.617601 1.568026 1.372443 2.046353 1.647396 1.577048 1.439811 1.567714 1.517517 1.511967 1.994671 1.802424 1.896321 2.123472 1.573346 1.566617 1.906138 1.590954 1.815870 2.001794 2.024647 2.309581 2.466417 1.971157 1.938880 1.761102 1.777272 1.859862 2.035650 2.148364 2.895781 1.831579 2.533627 2.808712 2.258822 2.563993 3.046758 2.258902 2.305916 2.472867 2.016366 2.502096 2.915067 2.469485 2.495772 2.445305 2.624668 2.585547 2.624585 2.636798 2.585735 2.849362 2.872993 2.897383 2.877788 2.928752 2.930784 2.839960 3.154046 2.931117 2.749699 2.871877 2.713342 2.748904 2.686977 2.809097 2.685892 2.893037 2.737133 2.681139 2.789824 2.868318 3.903383 5.091031 5.176212 5.208815 57.411123 57.414072 57.405930 57.410622 57.403271 57.395845 57.390250 57.387173 57.398543 57.393710 57.386233 80.074856 105.845514 105.842794 105.841636 7.008527216999D+02 PT3403.800S 2017-12-18T00:04:59.000+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 O O O N C C C C C C C C C C C H H H H H H H H H -0.151967 -0.162145 -0.162766 -0.259688 0.169530 0.197280 0.092375 0.103666 -0.463316 -0.362369 -0.367095 0.234393 -0.212370 -0.214015 -0.799111 0.275037 0.267922 0.271384 0.271633 0.243201 0.243097 0.262119 0.277260 0.245945 0.00000 -10.04115 -10.00640 -9.96027 -9.95439 -9.95398 -9.94915 -9.94895 -9.94751 -9.94722 -9.90834 -1.00204 -0.98395 -0.96594 -0.90190 -0.82259 -0.75422 -0.72120 -0.69797 -0.66770 -0.63267 -0.59831 -0.57559 -0.53950 -0.50153 -0.48716 -0.47106 -0.44724 -0.44670 -0.42641 -0.42364 -0.41899 -0.40753 -0.39954 -0.39150 -0.37937 -0.37009 -0.36643 -0.35775 -0.35417 -0.34729 -0.34510 -0.31418 -0.27239 -0.26761 -0.26247 -0.25829 -0.23869 -0.21086 -0.13583 -0.09038 -0.07450 -0.03371 -0.00110 0.07106 0.07589 0.08594 0.09024 0.09814 0.10548 0.11746 0.11804 0.12161 0.12753 0.13724 0.14639 0.15967 0.16518 0.17683 0.18012 0.19160 0.20430 0.22439 0.22649 0.23446 0.23804 0.24945 0.25561 0.26174 0.27100 0.28365 0.29736 0.29971 0.30702 0.31556 0.32599 0.33190 0.33439 0.34056 0.34387 0.35908 0.36469 0.38232 0.38909 0.40105 0.41640 0.42528 0.43033 0.43646 0.44353 0.45585 0.46246 0.47568 0.50389 0.51356 0.51821 0.52811 0.54448 0.58528 0.58638 0.61240 0.63191 0.64957 0.66003 0.67956 0.70502 0.73282 0.74823 0.76986 0.77585 0.78516 0.80187 0.82367 0.85015 0.87698 0.88742 0.89249 0.91852 0.92260 0.96010 0.98182 0.98574 1.02114 1.06169 1.08987 1.10041 1.10863 1.12931 1.13404 1.14892 1.19501 1.22899 1.23249 1.27795 1.42829 1.45122 1.63722 1.66264 1.71425 22.23536 22.39016 22.45422 22.52968 22.54714 22.55002 22.57375 22.60644 22.65278 22.65845 22.75602 31.47750 41.51660 41.51821 41.53972 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85911 0.97975 0.85736 1.27558 1.08342 1.00648 0.38974 0.23976 0.36297 1.13255 0.85912 0.97964 0.85602 1.28425 1.07581 1.00605 0.40348 0.23635 0.35972 1.13256 0.85912 0.98034 0.86347 1.06994 0.95120 1.34023 0.22856 0.34050 0.43248 1.15924 0.83096 0.82477 0.71584 0.97387 0.97297 1.13038 0.13158 0.06073 0.43006 1.17431 0.81378 0.75085 0.49422 0.90533 0.92191 0.79569 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C C C H H H H H H H H H -0.186718 -0.192979 -0.198414 -0.230395 0.192722 0.185275 0.084121 0.087397 -0.440399 -0.352599 -0.352378 0.238338 -0.209127 -0.209267 -0.767676 0.278600 0.274182 0.272517 0.272009 0.241925 0.241915 0.261977 0.247925 0.261049 0.00000 2.35327009e+00 -2.34949751e-01 5.24014539e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9814 -0.5972 1.3319 6.1569 -88.5150 -95.1366 -83.7630 4.0345 0.5336 -0.3793 0.6232 -5.9984 5.3752 4.0345 0.5336 -0.3793 175.6983 0.4474 -9.1074 28.8682 -19.5800 12.5017 -18.2453 1.2627 6.8752 1.8199 -3461.1267 -887.0972 -321.4938 117.6781 52.2918 45.5019 -36.9516 -5.6559 -32.6147 -606.1968 -573.3224 -192.7232 -3.1070 7.5565 12.9680 0 -704.1395071 5.493E-9 4.379E-5 0.4633598,-4.4596613,3.9963015,2.9995887,0.3967312,-0.2820249 C01 [X(C11H9N1O3)] 2.3532701 -0.2349498 0.5240145 @ 0.000008231 0.000015777 0.000029775 -0.000002394 0.000039473 0.000046640 -0.000084160 -0.000035186 0.000001385 -0.000043195 0.000155105 0.000071584 0.000012950 -0.000044689 0.000006809 -0.000012230 0.000049275 0.000002337 -0.000008762 -0.000057121 -0.000052752 0.000007994 -0.000055741 -0.000063467 0.000005379 -0.000188664 0.000010325 -0.000008264 0.000017418 0.000009117 0.000003180 -0.000008153 0.000010313 0.000121301 0.000123518 -0.000013626 0.000003298 0.000010344 0.000000495 0.000000764 -0.000015000 -0.000005238 0.000012536 -0.000004393 0.000018609 0.000026839 -0.000001716 -0.000052048 -0.000032498 0.000029719 -0.000038934 0.000001564 0.000001839 -0.000008591 0.000009468 -0.000000966 0.000002415 -0.000004505 0.000008342 -0.000003456 -0.000003964 -0.000004998 0.000002961 -0.000006312 -0.000015221 0.000013069 -0.000001020 -0.000018873 0.000012102 -0.000006201 -0.000000090 0.000000175 194.12259999999992 AuxInfo=1/0/N:15,13,14,10,11,9,12,5,6,7,8,4,3,1,2/E:(2,3)(4,5)(8,9)(10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:24O1O1O1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s4;s5;s6;s3s9;s10;s11s13;s12;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000235046 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:15,13,14,10,11,9,12,5,6,7,8,4,3,1,2/E:(2,3)(4,5)(8,9)(10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:24O1O1O1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s4;s5;s6;s3s9;s10;s11s13;s12;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23131.inp" -scrdir="/scratch/" chk=000235046-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 000235046 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 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000157 0.000046 0.063586 0.020001 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.847207e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 930.1316910930 168 396 168 53 53 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 0 194.12259999999992 AuxInfo=1/0/N:15,13,14,10,11,9,12,5,6,7,8,4,3,1,2/E:(2,3)(4,5)(8,9)(10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:24O1O1O1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s4;s5;s6;s3s9;s10;s11s13;s12;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.707870 0.000000 4.285056 4.959497 0.000000 2.378434 2.379521 3.673597 0.000000 2.495397 3.590691 5.747507 2.329821 0.000000 3.592121 2.495033 5.908392 2.331164 1.417229 0.000000 1.255444 3.567063 4.403207 1.428170 1.497946 2.367143 0.000000 3.568004 1.255398 4.746911 1.430665 2.365258 1.496722 2.368636 0.000000 2.969722 2.962726 2.413812 1.460607 3.748479 3.747732 2.553357 2.551201 0.000000 3.204979 4.881775 6.963847 3.707116 1.402618 2.459595 2.629182 3.705057 5.085922 0.000000 4.883101 3.205730 7.232270 3.708847 2.460049 1.402739 3.707128 2.628496 5.084736 2.881126 0.000000 3.449659 3.923149 1.255443 2.550054 4.586339 4.699134 3.336708 3.590752 1.548621 5.831136 6.010848 0.000000 4.593435 5.270207 8.119804 4.686883 2.413211 2.798543 3.862835 4.274153 6.134919 1.419619 2.469925 6.931185 0.000000 5.270661 4.593913 8.234519 4.687581 2.798925 2.413096 4.275893 3.861710 6.134457 2.469983 1.419603 7.006380 1.417980 0.000000 3.685293 4.092428 2.441802 2.930524 4.425257 4.529963 3.465374 3.687017 2.632947 5.538500 5.707941 1.517166 6.534099 6.605548 0.000000 2.861296 3.822267 2.593751 2.115021 4.129336 4.358776 2.796866 3.327198 1.103680 5.360702 5.717989 2.157126 6.512180 6.660081 3.440439 0.000000 4.006851 2.516745 2.808440 2.076282 4.368644 4.020985 3.411046 2.599464 1.107475 5.758481 5.218214 2.156367 6.648065 6.424818 3.209791 1.791677 0.000000 3.064982 5.766956 7.158169 4.243483 2.176711 3.452852 2.933709 4.539345 5.486863 1.094398 3.975477 6.116741 2.200728 3.468745 5.847571 5.608707 6.295947 0.000000 5.768580 3.066717 7.611950 4.246021 3.453251 2.176924 4.541431 2.933726 5.484800 3.975458 1.094380 6.415353 3.468716 2.200750 6.127318 6.198534 5.403918 5.069773 0.000000 5.359038 6.360079 9.083028 5.724594 3.410360 3.893531 4.788374 5.368036 7.157778 2.179968 3.453927 7.911677 1.095130 2.175265 7.466615 7.480971 7.713533 2.535425 4.365605 0.000000 6.360480 5.359964 9.262602 5.725545 3.893912 3.410271 5.369785 4.787451 7.157023 3.454036 2.179890 8.027103 2.175364 1.095128 7.576128 7.706315 7.373610 4.365687 2.535385 2.491351 0.000000 4.589956 5.029865 2.578526 4.018731 5.474755 5.587913 4.514347 4.743117 3.548439 6.520274 6.712517 2.152831 7.505610 7.588636 1.100458 4.265674 4.028175 6.765842 7.088649 8.399890 8.529794 0.000000 4.135252 3.375097 3.215908 2.839721 4.225754 4.015139 3.578077 3.149576 2.841316 5.381752 5.043262 2.175221 6.181753 6.039727 1.105491 3.850397 3.148246 5.878797 5.324257 7.154896 6.938357 1.807506 0.000000 2.998736 4.469642 3.103458 2.900229 3.870720 4.274673 2.949008 3.770024 2.983545 4.807043 5.458617 2.160531 5.878811 6.152507 1.106845 3.635018 3.800612 4.982710 6.049326 6.732582 7.149213 1.795088 1.782058 0.000000 C11H9NO3 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 0 194.12259999999992 AuxInfo=1/0/N:15,13,14,10,11,9,12,5,6,7,8,4,3,1,2/E:(2,3)(4,5)(8,9)(10,11)(14,15)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:24O1O1O1NC3C3C3C3CC3C3C3C3C3CHHHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s4;s5;s6;s3s9;s10;s11s13;s12;s9;s9;s10;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2999217 0.3888197 0.3312508 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= 5886 NPrTT= 30723 LenC2= 5427 LenP2D= 18727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.83D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -703.800790248737 -703.432816411110 0.367973837627 -703.903760757499 -0.470944346389 -704.135124489811 -0.231363732312 -704.133857636989 0.001266852823 -704.134052040750 -0.000194403761 -704.139232863270 -0.005180822520 -704.139386427079 -0.000153563809 -704.139388789629 -0.000002362551 -704.139511804343 -0.000123014713 -704.139511317923 0.000000486419 -704.139512057887 -0.000000739964 -704.139512065981 -0.000000008094 -704.139512087740 -0.000000021759 -704.139512090816 -0.000000003076 -704.139512090964 -0.000000000148 -704.139512090976 -0.000000000011 -704.139512090971 0.000000000005 -704.139512091 18 7.008526647634e+02 -3.503507665208e+03 1.168383797260e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 402653184 MDV= 301777317 LenX= 301777317 LenY= 301748652 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= 14196 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190878. 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= 14196 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= 8.13D-15 1.33D-09 XBig12= 4.44D+02 1.61D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.13D-15 1.33D-09 XBig12= 2.24D+02 3.10D+00. 72 vectors produced by pass 2 Test12= 8.13D-15 1.33D-09 XBig12= 7.42D-01 1.10D-01. 72 vectors produced by pass 3 Test12= 8.13D-15 1.33D-09 XBig12= 6.50D-04 3.74D-03. 60 vectors produced by pass 4 Test12= 8.13D-15 1.33D-09 XBig12= 9.84D-08 2.99D-05. 13 vectors produced by pass 5 Test12= 8.13D-15 1.33D-09 XBig12= 8.51D-12 3.00D-07. 2 vectors produced by pass 6 Test12= 8.13D-15 1.33D-09 XBig12= 1.40D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.73D-15 Solved reduced A of dimension 363 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.781 -0.804 136.655 -15.451 1.630 73.679 339.554 -10.169 360.527 -44.836 10.900 113.494 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1062.600S 2017-12-18T00:09:41.000+01:00 -18.78536 -18.78395 -18.76797 -14.07335 -10.04217 -10.04116 -10.00640 -9.96027 -9.95439 -9.95398 -9.94915 -9.94895 -9.94751 -9.94722 -9.90834 -1.00205 -0.98396 -0.96594 -0.90190 -0.82259 -0.75422 -0.72120 -0.69797 -0.66770 -0.63267 -0.59831 -0.57559 -0.53950 -0.50153 -0.48716 -0.47106 -0.44724 -0.44670 -0.42641 -0.42364 -0.41899 -0.40753 -0.39954 -0.39151 -0.37937 -0.37009 -0.36643 -0.35775 -0.35417 -0.34729 -0.34510 -0.31418 -0.27240 -0.26760 -0.26247 -0.25829 -0.23869 -0.21086 -0.13584 -0.09038 -0.07450 -0.03371 -0.00110 0.07105 0.07588 0.08593 0.09023 0.09814 0.10549 0.11745 0.11804 0.12161 0.12753 0.13724 0.14638 0.15967 0.16519 0.17682 0.18013 0.19160 0.20429 0.22439 0.22648 0.23443 0.23804 0.24944 0.25560 0.26172 0.27099 0.28364 0.29736 0.29968 0.30701 0.31555 0.32598 0.33191 0.33439 0.34056 0.34388 0.35909 0.36467 0.38231 0.38909 0.40104 0.41640 0.42529 0.43030 0.43645 0.44354 0.45585 0.46245 0.47568 0.50389 0.51357 0.51821 0.52812 0.54449 0.58528 0.58639 0.61242 0.63191 0.64957 0.66004 0.67957 0.70502 0.73283 0.74823 0.76987 0.77585 0.78516 0.80186 0.82368 0.85016 0.87699 0.88743 0.89250 0.91851 0.92260 0.96010 0.98182 0.98572 1.02112 1.06168 1.08987 1.10041 1.10862 1.12930 1.13403 1.14891 1.19501 1.22898 1.23248 1.27794 1.42829 1.45120 1.63722 1.66263 1.71423 22.23536 22.39016 22.45423 22.52969 22.54714 22.55002 22.57374 22.60643 22.65278 22.65845 22.75602 31.47750 41.51660 41.51821 41.53971 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 O N C C C C C C C C C C C H H H H H H H H H -0.186696 -0.192989 -0.198431 -0.230427 0.192705 0.185356 0.084102 0.087451 -0.440559 -0.352634 -0.352379 0.238432 -0.209124 -0.209252 -0.767690 0.278628 0.274211 0.272522 0.272009 0.241924 0.241904 0.261973 0.247911 0.261054 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N C C C C C C C C C C C -0.186696 -0.192989 -0.198431 -0.230427 0.192705 0.185356 0.084102 0.087451 0.112281 -0.080112 -0.080371 0.238432 0.032800 0.032652 0.003247 0.00000 -2.35684412e+00 7.44193079e-02 5.54631377e-01 1.85780874e+02 -8.04245345e-01 1.36654517e+02 -1.54507205e+01 1.63003569e+00 7.36785461e+01 -4.6426 0.0007 0.0008 0.0008 4.7467 7.0721 27.8803 34.6644 54.4445 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 27.8528 34.5645 54.4381 131.9805 137.5200 165.3356 178.7505 220.5844 247.0058 301.1292 307.5313 353.9766 410.8047 442.7862 455.3347 496.5270 523.3329 550.9822 617.7660 659.1516 677.3677 701.3868 720.6213 763.9834 785.5481 796.6066 806.1657 880.5534 908.5801 969.0135 976.4710 983.4411 1001.4302 1008.5748 1018.6190 1072.6378 1107.0363 1169.4356 1172.1226 1204.3516 1216.8204 1283.5536 1296.8238 1318.3576 1353.1857 1371.4810 1412.7328 1419.4225 1442.4618 1454.3377 1454.6644 1454.8020 1614.3991 1617.5430 1629.2416 1644.1905 1678.4277 2984.8705 3006.7756 3069.7505 3081.3239 3127.2172 3141.4451 3154.6471 3166.0047 3175.8686 5.0258 4.7698 5.5994 6.3187 4.9252 1.0391 6.0247 2.7982 5.0289 4.6165 10.3249 7.5711 3.1110 2.4710 4.8233 3.2918 7.0972 7.7960 8.2424 4.8207 5.7963 4.6226 3.5023 3.4748 5.2494 1.7295 2.3998 3.1494 1.3917 4.4217 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