Gaussian 09 GINC-KIMIK2033 CBGUSER 000239159 EM64L-G09RevD.01 10-Jan-2018 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 164.11979999999994 0 1 AuxInfo=1/0/N:13,10,11,8,9,6,7,12,5,4,3,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:27ONN2C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;s1;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s12;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24769.inp" -scrdir="/scratch/" chk=000239159.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239159 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R26 R27 1 1 2 2 2 3 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 13 13 13 3 27 4 10 11 12 6 7 8 9 12 8 14 9 15 16 17 18 19 20 21 22 23 13 24 25 26 1.3966 1.0123 1.4241 1.4891 1.4891 1.3067 1.4164 1.4154 1.4041 1.4046 1.4822 1.3908 1.0874 1.3913 1.0875 1.0904 1.0921 1.1046 1.1024 1.1013 1.1023 1.1047 1.1013 1.4976 1.1025 1.0991 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 3 4 4 10 1 2 2 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 2 2 2 18 18 19 2 2 2 21 21 22 3 3 5 12 12 12 24 24 25 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 27 10 11 11 12 6 7 7 9 12 12 8 14 14 9 15 15 6 16 16 7 17 17 18 19 20 19 20 20 21 22 23 22 23 23 5 13 13 24 25 26 25 26 26 102.2153 116.6539 116.6472 111.5535 113.4771 120.5363 120.6368 118.5314 119.0537 120.2507 120.6957 120.4604 120.4205 119.1155 120.4556 120.51 119.0317 120.7499 119.8328 119.4155 120.7452 119.5666 119.6877 109.5578 109.4585 113.719 106.7904 108.5462 108.5323 109.4783 109.5295 113.7308 106.7909 108.5483 108.5259 116.8414 125.45 117.7086 111.2383 110.9863 112.0179 106.7135 107.6552 107.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 10 10 11 11 4 4 4 11 11 11 4 4 4 10 10 10 1 1 2 2 7 7 2 2 6 6 9 9 12 12 8 8 12 12 8 8 9 9 4 4 14 14 4 4 15 15 3 3 3 5 5 5 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 3 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 13 13 12 6 7 6 7 18 19 20 18 19 20 21 22 23 21 22 23 5 13 8 14 8 14 9 15 9 15 6 16 6 16 7 17 7 17 3 13 3 13 5 16 5 16 5 17 5 17 24 25 26 24 25 26 179.5456 25.8276 -160.5081 161.2068 -25.1289 -56.7541 -173.5389 64.8989 165.7004 48.9156 -72.6466 173.6477 56.8672 -64.7469 -48.8037 -165.5843 72.8016 -179.3835 0.6128 173.0812 -6.2212 -0.7144 179.9831 -173.2943 6.1047 0.4949 179.8939 0.1496 -179.3693 -179.881 0.6 -0.3709 179.3626 179.6598 -0.6066 -134.237 45.7663 45.7319 -134.2648 0.3978 179.9188 179.7093 -0.7697 0.0437 -179.6895 -179.364 0.9028 -25.736 92.9195 -146.2766 154.2604 -87.0842 33.7197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5200 LenP2D= 17714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.79D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00089 0.00511 0.00591 0.00714 0.01364 0.01381 0.01734 0.01807 0.01908 0.02003 0.02019 0.02074 0.02103 0.02125 0.02138 0.02165 0.04410 0.06934 0.06954 0.07193 0.07231 0.07255 0.07358 0.14576 0.15824 0.15943 0.15994 0.15999 0.16000 0.16002 0.16007 0.16012 0.16019 0.16037 0.16135 0.16220 0.16799 0.22003 0.22799 0.23116 0.24154 0.24889 0.25008 0.25297 0.25802 0.26935 0.28592 0.32882 0.33125 0.33202 0.33420 0.33428 0.33441 0.33524 0.33546 0.33654 0.33841 0.34019 0.34120 0.34596 0.34854 0.35134 0.35340 0.35422 0.40641 0.41111 0.43707 0.44174 0.45656 0.46196 0.46545 0.50859 0.51951 0.73118 RFO step: Lambda=-2.66949851D-07. 1 2 0.00079518 0.00000035 0.00000394 0.00000393 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 R26 R27 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 A43 A44 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 2.78756 1.87236 2.64250 2.77335 2.77428 2.50813 2.70281 2.71165 2.68621 2.69546 2.80532 2.65767 2.06656 2.64666 2.06698 2.06986 2.06827 2.09630 2.08136 2.09678 2.08146 2.09656 2.09583 2.86522 2.07699 2.08929 2.08933 1.76800 2.09434 2.09701 2.09183 1.94595 2.11999 2.11643 2.04677 2.04280 2.11786 2.12253 2.11035 2.10027 2.07256 2.11342 2.09773 2.07204 2.12772 2.09332 2.06214 2.12532 2.06714 2.09073 1.95048 1.91085 1.95288 1.88251 1.88196 1.88256 1.90955 1.95345 1.95151 1.88244 1.88204 1.88221 2.02511 2.16444 2.09364 1.93008 1.92989 1.92955 1.89814 1.89757 1.87736 -3.14071 -0.01050 3.13091 3.13393 -0.00785 -1.03919 -3.12374 1.07332 2.09957 0.01502 -2.07110 -3.12890 1.06882 -1.04515 0.01553 -2.06994 2.09928 -3.14146 0.00033 3.14077 -0.00227 -0.00065 3.13950 -3.14069 -0.00052 0.00072 3.14090 0.00040 -3.14023 -3.14148 0.00107 -0.00033 3.14151 3.14155 0.00021 3.14116 -0.00062 -0.00074 3.14066 0.00009 3.14075 -3.14008 0.00058 -0.00024 3.14110 -3.14043 0.00091 0.00380 2.10727 -2.09874 -3.13759 -1.03412 1.04306 -0.00028 -0.00002 -0.00002 -0.00002 -0.00003 0.00005 0.00001 -0.00003 0.00005 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00002 0.00007 -0.00002 -0.00001 -0.00001 0.00006 0.00006 -0.00001 -0.00005 -0.00002 0.00004 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00008 -0.00004 -0.00002 -0.00003 0.00003 0.00005 0.00002 0.00000 0.00001 0.00001 0.00001 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 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00119 -0.00013 0.00007 -0.00006 -0.00002 0.00005 -0.00002 -0.00004 0.00005 -0.00002 0.00003 0.00005 0.00002 0.00004 0.00000 0.00002 -0.00001 -0.00008 0.00002 0.00009 0.00002 -0.00007 0.00011 0.00018 -0.00007 0.00005 -0.00001 0.00067 0.00002 0.00001 -0.00010 0.00021 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00013 -0.00015 0.00003 0.00009 -0.00013 -0.00001 0.00002 -0.00001 -0.00001 -0.00012 0.00012 0.00015 0.00001 -0.00002 -0.00001 -0.00002 -0.00012 0.00003 0.00011 -0.00001 0.00005 -0.00012 -0.00007 -0.00005 -0.00002 0.00007 -0.00010 -0.00009 -0.00038 0.00009 0.00054 -0.00004 -0.00048 0.00019 0.00039 -0.00019 0.00001 -0.00014 -0.00024 -0.00008 0.00024 0.00015 0.00031 -0.00019 -0.00034 -0.00032 -0.00057 -0.00073 -0.00071 -0.00046 -0.00043 0.00025 0.00031 0.00006 0.00012 -0.00027 -0.00047 -0.00008 -0.00028 0.00000 0.00007 -0.00020 -0.00012 -0.00002 0.00005 0.00018 0.00025 -0.00011 -0.00013 -0.00032 -0.00034 -0.00002 -0.00010 -0.00007 -0.00015 0.00006 -0.00001 0.00025 0.00018 -0.00060 -0.00060 -0.00095 -0.00057 -0.00058 -0.00093 -0.00010 0.00004 -0.00009 -0.00002 -0.00007 0.00005 0.00003 -0.00007 0.00007 -0.00001 -0.00015 -0.00004 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00013 -0.00001 -0.00007 -0.00001 0.00006 0.00019 -0.00010 -0.00009 -0.00002 0.00017 -0.00012 -0.00005 -0.00009 0.00005 0.00004 0.00002 0.00003 -0.00004 0.00005 0.00002 -0.00007 0.00004 0.00001 -0.00005 0.00004 0.00003 -0.00007 -0.00004 0.00000 0.00006 0.00000 -0.00001 0.00000 0.00002 -0.00015 0.00006 -0.00005 0.00010 0.00002 0.00001 -0.00021 0.00020 -0.00012 -0.00008 0.00007 0.00010 -0.00008 0.00012 0.00075 0.00105 0.00072 0.00034 0.00001 -0.00045 -0.00042 -0.00045 0.00026 0.00029 0.00026 0.00020 0.00035 0.00038 -0.00051 -0.00037 -0.00033 0.00021 -0.00011 -0.00009 0.00009 0.00022 0.00041 0.00010 0.00009 -0.00021 -0.00022 -0.00027 -0.00034 -0.00011 -0.00018 0.00028 0.00025 0.00012 0.00009 -0.00049 -0.00017 -0.00032 -0.00001 0.00002 0.00009 -0.00017 -0.00010 -0.00004 -0.00001 -0.00003 0.00000 0.00142 0.00142 0.00156 0.00109 0.00108 0.00122 -0.00129 -0.00009 -0.00002 -0.00008 -0.00008 0.00010 0.00001 -0.00011 0.00012 -0.00004 -0.00012 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00000 -0.00007 0.00003 0.00007 0.00002 -0.00011 0.00011 0.00031 -0.00008 -0.00002 -0.00002 0.00073 0.00023 -0.00007 -0.00016 0.00019 0.00016 -0.00009 -0.00007 -0.00011 0.00006 0.00005 0.00003 0.00016 -0.00019 0.00008 0.00011 -0.00019 0.00003 0.00003 -0.00006 0.00003 -0.00009 0.00005 0.00011 0.00001 0.00004 -0.00001 -0.00004 -0.00012 0.00006 -0.00004 0.00005 0.00000 -0.00002 -0.00005 -0.00005 -0.00022 0.00027 -0.00022 -0.00017 -0.00031 0.00020 0.00046 0.00008 0.00027 0.00124 0.00111 0.00015 0.00002 -0.00059 -0.00066 -0.00053 0.00050 0.00044 0.00056 0.00002 0.00000 0.00006 -0.00108 -0.00109 -0.00103 -0.00024 -0.00055 0.00016 0.00040 0.00028 0.00052 -0.00017 -0.00038 -0.00029 -0.00050 -0.00027 -0.00026 -0.00031 -0.00030 0.00026 0.00030 0.00030 0.00035 -0.00060 -0.00031 -0.00064 -0.00035 0.00000 -0.00001 -0.00024 -0.00025 0.00002 -0.00002 0.00022 0.00018 0.00083 0.00082 0.00061 0.00051 0.00050 0.00029 2.78628 1.87227 2.64248 2.77327 2.77420 2.50823 2.70282 2.71154 2.68633 2.69542 2.80521 2.65767 2.06656 2.64669 2.06701 2.06985 2.06826 2.09624 2.08139 2.09685 2.08148 2.09646 2.09595 2.86553 2.07691 2.08927 2.08931 1.76873 2.09457 2.09695 2.09167 1.94614 2.12015 2.11633 2.04670 2.04269 2.11792 2.12257 2.11038 2.10043 2.07237 2.11350 2.09784 2.07185 2.12775 2.09335 2.06208 2.12535 2.06705 2.09078 1.95060 1.91086 1.95292 1.88250 1.88192 1.88243 1.90960 1.95341 1.95156 1.88244 1.88203 1.88216 2.02507 2.16421 2.09391 1.92986 1.92972 1.92924 1.89833 1.89803 1.87744 -3.14044 -0.00926 3.13202 3.13408 -0.00783 -1.03978 -3.12439 1.07279 2.10007 0.01546 -2.07054 -3.12889 1.06882 -1.04509 0.01445 -2.07103 2.09824 3.14148 -0.00022 3.14092 -0.00187 -0.00037 3.14002 -3.14086 -0.00090 0.00043 3.14040 0.00013 -3.14049 3.14139 0.00076 -0.00007 -3.14137 -3.14133 0.00056 3.14056 -0.00093 -0.00138 3.14031 0.00009 3.14074 -3.14032 0.00033 -0.00021 3.14108 -3.14021 0.00109 0.00462 2.10808 -2.09814 -3.13708 -1.03362 1.04335 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000033 0.003159 0.000795 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.939434e-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 R26 R27 1 1 2 2 2 3 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 13 13 13 3 27 4 10 11 12 6 7 8 9 12 8 14 9 15 16 17 18 19 20 21 22 23 13 24 25 26 1.4751 0.9908 1.3983 1.4676 1.4681 1.3272 1.4303 1.4349 1.4215 1.4264 1.4845 1.4064 1.0936 1.4006 1.0938 1.0953 1.0945 1.1093 1.1014 1.1096 1.1015 1.1095 1.1091 1.5162 1.0991 1.1056 1.1056 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 A43 A44 3 4 4 10 1 2 2 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 2 2 2 18 18 19 2 2 2 21 21 22 3 3 5 12 12 12 24 24 25 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 27 10 11 11 12 6 7 7 9 12 12 8 14 14 9 15 15 6 16 16 7 17 17 18 19 20 19 20 20 21 22 23 22 23 23 5 13 13 24 25 26 25 26 26 101.2991 119.9968 120.1501 119.8529 111.4949 121.4667 121.2622 117.2711 117.0438 121.3445 121.6117 120.9143 120.3364 118.7492 121.0898 120.1909 118.7192 121.9093 119.9387 118.152 121.7718 118.4385 119.7898 111.7545 109.4837 111.8919 107.8597 107.8281 107.8627 109.4089 111.9244 111.813 107.8556 107.8331 107.8425 116.0304 124.013 119.9566 110.5855 110.5748 110.5548 108.7552 108.7229 107.5646 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 27 10 10 11 11 4 4 4 11 11 11 4 4 4 10 10 10 1 1 2 2 7 7 2 2 6 6 9 9 12 12 8 8 12 12 8 8 9 9 4 4 14 14 4 4 15 15 3 3 3 5 5 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 3 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 13 12 6 7 6 7 18 19 20 18 19 20 21 22 23 21 22 23 5 13 8 14 8 14 9 15 9 15 6 16 6 16 7 17 7 17 3 13 3 13 5 16 5 16 5 17 5 17 24 25 26 24 25 -179.9494 -0.6017 179.3878 179.561 -0.4496 -59.5414 -178.977 61.4968 120.2965 0.8609 -118.6654 -179.2728 61.2386 -59.8827 0.8896 -118.599 120.2797 180.0074 0.0188 179.9526 -0.1302 -0.0373 179.88 -179.9485 -0.0298 0.0414 179.96 0.0232 -179.922 180.0064 0.0612 -0.019 -180.0047 -180.0022 0.0121 179.9752 -0.0357 -0.0424 179.9468 0.0053 179.9515 -179.9132 0.0329 -0.0136 179.9719 -179.9334 0.0521 0.2174 120.7375 -120.249 -179.7707 -59.2506 -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 0 0 0 164.11979999999994 AuxInfo=1/0/N:13,10,11,8,9,6,7,12,5,4,3,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:27ONN2C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;s1;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s12;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.804555 0.000000 1.396580 6.447336 0.000000 6.388623 1.424058 5.039713 0.000000 3.631866 4.246015 2.377678 2.826783 0.000000 5.959802 2.466537 4.716816 1.416406 2.429549 0.000000 5.645387 2.466858 4.282697 1.415354 2.430344 2.434029 0.000000 4.682329 3.735656 3.539706 2.436761 1.404097 1.390795 2.797886 0.000000 4.275783 3.736294 2.937990 2.436234 1.404559 2.797484 1.391312 2.420687 0.000000 8.672960 1.489077 7.344856 2.479482 5.117627 2.870954 3.771534 4.257112 4.906339 0.000000 8.458918 1.489067 7.072582 2.479385 5.118218 3.773410 2.869395 4.907946 4.256250 2.462486 0.000000 2.260968 5.727364 1.306714 4.308942 1.482177 3.784055 3.788553 2.503039 2.508997 6.563239 6.565995 0.000000 2.732376 6.532574 2.494023 5.173534 2.550236 4.390576 4.880594 3.051819 3.719647 7.245842 7.554530 1.497562 0.000000 6.804840 2.708498 5.627951 2.179061 3.407214 1.087379 3.426802 2.142057 3.884747 2.531198 4.134412 4.644270 5.047563 0.000000 6.307562 2.710959 4.969784 2.179177 3.407536 3.427678 1.087518 3.885251 2.141733 4.133769 2.530006 4.649705 5.793236 4.339897 0.000000 4.722237 4.609951 3.809068 3.421217 2.164186 2.147763 3.888254 1.090387 3.410944 4.884589 5.872805 2.713943 2.815539 2.455448 4.975625 0.000000 3.970446 4.615169 2.744656 3.424080 2.163185 3.889586 2.152589 3.410713 1.092134 5.874422 4.888121 2.719540 3.994544 4.976832 2.460028 4.314027 0.000000 8.580864 2.130400 7.324601 2.736609 5.026039 2.622030 4.138018 3.955561 5.083584 1.104560 3.403425 6.398397 6.867309 1.946124 4.698005 4.392655 6.124537 0.000000 9.713227 2.127494 8.374599 3.399245 6.133926 3.922687 4.580992 5.313237 5.813884 1.102372 2.623447 7.593988 8.257990 3.547007 4.751884 5.938891 6.727360 1.771653 0.000000 8.657000 2.179320 7.330553 2.856078 5.270205 3.109212 4.071438 4.398944 5.119773 1.101271 2.871866 6.667222 7.449041 2.748792 4.460313 4.963118 6.075094 1.790716 1.788782 0.000000 9.535384 2.127681 8.152776 3.399375 6.134670 4.581724 3.922926 5.814380 5.313986 2.622933 1.102299 7.596518 8.513065 4.750584 3.549072 6.723611 5.944911 3.580933 2.300921 3.125280 0.000000 8.208736 2.130135 6.852552 2.736896 5.027889 4.138288 2.624792 5.083917 3.958674 3.403101 1.104697 6.404110 7.414595 4.695879 1.952377 6.121203 4.402123 4.207941 3.580349 3.902703 1.771711 0.000000 8.405686 2.179473 7.011049 2.855064 5.269229 4.076679 3.100630 5.124502 4.391303 2.873294 1.101298 6.668598 7.795137 4.467049 2.735459 6.079143 4.956632 3.903620 3.128375 2.858449 1.788924 1.790620 0.000000 2.389506 7.518337 2.695651 6.151509 3.448968 5.458983 5.704775 4.127119 4.446056 8.302457 8.465895 2.157428 1.102533 6.144802 6.529144 3.906958 4.482890 7.946597 9.304235 8.512965 9.441412 8.236618 8.695971 0.000000 3.185378 6.836673 3.052086 5.506634 3.049001 4.495546 5.440587 3.144470 4.384754 7.342992 7.962747 2.151701 1.099135 4.965789 6.433218 2.542470 4.803631 6.870584 8.384261 7.452627 8.897560 7.964015 8.156295 1.766547 0.000000 3.707403 6.197692 3.329121 4.936207 2.699431 4.172608 4.747440 3.001133 3.757582 6.925773 7.286841 2.163331 1.097639 4.773333 5.648797 2.830482 4.135141 6.469670 7.872387 7.281042 8.172005 7.115501 7.677543 1.776080 1.777212 0.000000 1.012275 8.276012 1.890339 6.885306 4.267742 6.585065 6.032735 5.384421 4.694816 9.179330 8.789487 3.054410 3.726979 7.466316 6.580798 5.509215 4.232774 9.186562 10.210051 9.093892 9.884349 8.511409 8.633388 3.381240 4.151574 4.684452 0.000000 2.3334872 0.3457488 0.3137781 -9.92281 -9.92241 -9.89624 -9.89549 -9.89234 -9.89165 -9.89001 -9.88358 -0.99518 -0.85883 -0.79571 -0.75927 -0.67970 -0.67510 -0.65002 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1.40550 1.47103 1.53952 1.63467 22.31116 22.53806 22.55291 22.57922 22.59304 22.61112 22.64708 22.68732 22.75397 22.81523 31.49309 31.55687 41.46466 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 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 -18.79427 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0.85929 0.95907 0.93478 0.94960 1.17035 1.28015 0.24817 0.39290 0.49430 1.15930 0.83095 0.82362 0.76467 0.92598 0.93377 1.17216 0.08364 0.08706 0.39093 1.16009 0.82990 0.92117 0.78183 0.76542 1.08515 0.95708 -0.01560 0.29036 0.29217 1.17442 0.81405 0.76828 0.31824 0.83148 0.93808 0.80110 -0.10884 -0.17153 0.16015 1.17429 0.81397 0.75284 0.41055 0.89549 0.91847 0.81693 -0.10336 -0.23708 0.17267 1.17429 0.81406 0.74638 0.51881 0.92977 0.90695 0.81415 0.08515 0.12012 0.25873 1.17429 0.81406 0.74681 0.52007 0.92854 0.91417 0.80765 0.06594 0.12634 0.25958 1.17435 0.81396 0.75035 0.55793 0.93081 0.92393 0.77474 0.08878 0.15340 0.23838 1.17438 0.81394 0.75262 0.55687 0.93275 0.92124 0.76674 0.11884 0.15211 0.23007 1.17427 0.81434 0.73398 0.70251 0.90449 0.87185 0.90682 0.19343 0.14900 0.19396 1.17427 0.81434 0.73396 0.70275 0.91451 0.81912 0.94961 0.20032 0.11587 0.22039 1.17437 0.81395 0.76820 0.36498 0.91572 0.85667 0.80161 -0.00718 0.10215 0.17997 1.17415 0.81431 0.72509 0.70608 0.94208 0.89416 0.91556 0.22538 0.18146 0.21005 0.52050 0.25866 0.52035 0.25712 0.51965 0.25068 0.51578 0.23328 0.51457 0.25375 0.51334 0.26163 0.51328 0.26192 0.51338 0.26198 0.51430 0.25303 0.51324 0.26177 0.50495 0.23372 0.50818 0.25587 0.50995 0.24782 0.47453 0.15130 2.3533 0.0583 0.4637 2.3993 -63.3405 -69.4031 -80.9080 1.2231 1.5975 1.4594 7.8767 1.8141 -9.6908 1.2231 1.5975 1.4594 17.5224 -9.8081 13.3497 -13.2557 -30.2862 25.0727 -14.5818 -5.2058 5.0410 12.6244 -3344.0383 -571.9775 -188.8578 168.1212 -67.1999 38.8742 -1.3252 1.3617 -18.8520 -612.2996 -644.6810 -129.8583 -39.6029 -20.4839 8.0478 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 0 0 164.11979999999994 AuxInfo=1/0/N:13,10,11,8,9,6,7,12,5,4,3,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:27ONN2C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;s1;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s12;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.903169 0.000000 1.475116 6.470370 0.000000 6.520818 1.398349 5.102856 0.000000 3.697482 4.290963 2.386355 2.892617 0.000000 6.132419 2.467602 4.858574 1.430264 2.472226 0.000000 5.687457 2.469225 4.215251 1.434945 2.469786 2.446528 0.000000 4.851379 3.750577 3.696995 2.467871 1.421481 1.406379 2.811136 0.000000 4.287364 3.748479 2.814709 2.469044 1.426376 2.814432 1.400554 2.428766 0.000000 8.879975 1.467593 7.509932 2.482180 5.184779 2.879159 3.809663 4.285493 4.950964 0.000000 8.568076 1.468085 7.095913 2.484524 5.184276 3.808521 2.880729 4.951984 4.281213 2.540486 0.000000 2.317826 5.775474 1.327244 4.377126 1.484513 3.832289 3.831668 2.533726 2.541283 6.633495 6.634046 0.000000 2.718358 6.661698 2.512340 5.297616 2.598183 4.388201 5.067844 2.982716 3.915158 7.266115 7.712613 1.516211 0.000000 7.008191 2.723941 5.815475 2.195803 3.448412 1.093577 3.448962 2.157146 3.907700 2.532248 4.185752 4.690374 4.981876 0.000000 6.305861 2.722172 4.839737 2.198648 3.447374 3.447502 1.093799 3.904659 2.151786 4.183530 2.530120 4.692414 6.027934 4.371157 0.000000 4.963209 4.617466 4.066599 3.445763 2.185048 2.152030 3.906237 1.095323 3.431243 4.893832 5.915340 2.758814 2.601379 2.449161 4.999868 0.000000 3.893549 4.630448 2.467095 3.457950 2.172397 3.908908 2.163923 3.419694 1.094480 5.925736 4.910956 2.742367 4.249127 5.002131 2.469921 4.337699 0.000000 8.873191 2.142709 7.559686 2.812196 5.216050 2.860993 4.169406 4.193066 5.165673 1.109316 3.288763 6.602524 7.100482 2.322760 4.668742 4.662610 6.178050 0.000000 9.882466 2.108366 8.483920 3.388332 6.201816 3.964405 4.577389 5.369578 5.829718 1.101409 2.576525 7.668033 8.352196 3.620483 4.735245 5.995173 6.737234 1.786927 0.000000 8.900233 2.144595 7.585748 2.827565 5.240558 2.881031 4.186519 4.216590 5.187457 1.109570 3.280527 6.628521 7.126475 2.337266 4.682293 4.685461 6.199784 1.793158 1.787167 0.000000 9.648172 2.107890 8.178810 3.389257 6.201143 4.575350 3.965872 5.830973 5.365414 2.575355 1.101461 7.668159 8.681753 4.736602 3.618622 6.724085 6.012383 3.361482 2.134594 3.337771 0.000000 8.430456 2.145338 6.965545 2.829195 5.236591 4.183929 2.880265 5.185066 4.208643 3.280348 1.109454 6.625732 7.788125 4.683540 2.334142 6.188972 4.700585 3.762220 3.338492 4.163885 1.787036 0.000000 8.413638 2.143668 6.949084 2.818215 5.220480 4.171592 2.866595 5.170144 4.193209 3.289057 1.109067 6.608926 7.770972 4.672873 2.324184 6.173803 4.685696 4.171771 3.362449 3.762876 1.786467 1.793027 0.000000 2.220744 7.699819 2.646057 6.319874 3.514273 5.472580 5.958651 4.066251 4.702635 8.351719 8.691310 2.163049 1.099097 6.080883 6.851914 3.688816 4.828756 8.188968 9.433486 8.214674 9.687498 8.718829 8.700530 0.000000 3.488426 6.611817 3.233177 5.304785 2.892373 4.273452 5.255903 2.943305 4.243355 7.088412 7.742040 2.167829 1.105605 4.732018 6.257460 2.378411 4.707464 6.989972 8.179692 6.783468 8.659640 7.972501 7.752801 1.792147 0.000000 3.483056 6.617155 3.230374 5.310059 2.895614 4.279834 5.259794 2.949453 4.245997 7.091047 7.748905 2.167592 1.105624 4.739696 6.260570 2.386566 4.708474 6.760621 8.179021 7.018481 8.668884 7.775548 7.962480 1.791800 1.783970 0.000000 0.990810 8.351165 1.931424 7.003304 4.314749 6.786261 6.010919 5.585322 4.627704 9.431632 8.869773 3.084690 3.691540 7.725181 6.480671 5.817228 4.011298 9.479472 10.390741 9.506150 9.966201 8.662807 8.646363 3.200338 4.437771 4.432658 0.000000 2.3286736 0.3422102 0.3000819 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= 153 154 154 155 155 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5186 LenP2D= 17653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.83D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.140070579106 -573.209257563020 -0.069186983914 -573.323889470640 -0.114631907620 -573.052650416583 0.271239054057 -573.329882305150 -0.277231888567 -573.362133264355 -0.032250959205 -573.362342587474 -0.000209323119 -573.362419594246 -0.000077006772 -573.362420965963 -0.000001371717 -573.362471705217 -0.000050739254 -573.362471474196 0.000000231021 -573.362471817672 -0.000000343477 -573.362471826329 -0.000000008656 -573.362471837716 -0.000000011388 -573.362471838132 -0.000000000416 -573.362471838142 -0.000000000010 -573.362471838152 -0.000000000010 -573.362471838 17 5.709194037114e+02 -2.848391569605e+03 9.479078711618e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.25864920e-01 2.29504020e-02 1.82445388e-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 25 26 27 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.044746849 -0.013168195 0.007562274 0.008721286 -0.006026152 0.019604176 0.035620256 -0.016137944 0.006485462 0.015502642 0.002625029 -0.009242324 -0.014988734 -0.004098365 0.002135236 0.005150987 0.003982546 0.002013949 0.003890885 -0.004962254 -0.000103803 -0.003105404 0.005907494 -0.000996393 -0.003119307 -0.007675912 0.000688125 -0.001623795 0.004195241 -0.014438575 -0.001863602 0.004288984 -0.014347501 0.009033383 0.007715882 -0.005060215 -0.012204294 0.005103408 -0.005463599 0.000544226 0.002821858 0.001433771 0.000495520 -0.002932454 -0.000757312 -0.001598722 0.003196002 0.000995176 -0.002064533 -0.000654659 -0.000192215 0.002446504 -0.000932260 0.000959126 0.000320667 -0.001567551 -0.000704744 -0.001980808 -0.001805299 0.006478270 0.000476057 0.001761006 0.000261126 0.002444294 0.000174928 0.001322334 -0.001967691 -0.001863399 0.006429971 -0.001422973 -0.000841647 0.001841983 -0.000730731 0.004917442 0.003068437 0.004349687 0.000147780 -0.000772238 0.002421050 0.015828491 -0.009200499 0.044746849 0.008935508 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -573.377307056462 -573.377441360510 -0.000134304048 -573.377442284898 -0.000000924388 -573.377442314748 -0.000000029850 -573.377464346179 -0.000022031432 -573.377464536545 -0.000000190366 -573.377464471482 0.000000065063 -573.377464554080 -0.000000082597 -573.377464559599 -0.000000005519 -573.377464559650 -0.000000000051 -573.377464559671 -0.000000000021 -573.377464559668 0.000000000003 -573.377464560 12 5.705045693941e+02 -2.835016662910e+03 9.414995665214e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 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 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 -18.782432 -14.025148 -14.023848 -9.941780 -9.932124 -9.931847 -9.931795 -9.898947 -9.897313 -9.892920 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0.837551 0.860946 0.880347 0.915070 0.925557 0.934441 0.973295 0.991295 1.009724 1.019844 1.049765 1.058937 1.071378 1.081142 1.098464 1.113679 1.127696 1.139620 1.151221 1.183371 1.215804 1.292290 1.311365 1.354869 1.371604 1.446003 1.480724 1.550283 1.644601 22.309326 22.523813 22.549910 22.567752 22.587844 22.617490 22.642297 22.704922 22.763778 22.799660 31.506795 31.551442 41.463093 29.118599 22.047942 22.047459 15.957239 15.957881 15.957902 15.954848 15.954340 15.954414 15.954322 15.954627 15.954269 15.955278 2.491028 1.828776 1.944082 1.670474 1.590150 1.578373 1.526189 1.549301 1.567658 1.501669 1.606182 1.412967 1.382726 1.398902 1.666780 1.001429 1.506965 1.288963 1.525156 0.989669 1.159689 0.994775 1.452275 1.524717 1.182532 1.504310 1.068026 1.532323 1.492008 1.426219 1.375647 1.149424 2.097687 1.805508 1.690588 1.750510 1.375977 1.700873 2.569456 1.441505 1.142708 1.796414 1.196010 1.190266 1.113644 1.633192 1.280935 1.225692 0.849237 1.085107 1.139411 1.171856 1.361091 1.401125 1.156674 1.029617 1.573034 1.167892 1.455474 1.468243 1.507762 1.616284 1.187870 1.905302 1.302217 1.367898 2.118536 2.108925 0.989172 1.824756 1.676857 1.676214 1.442045 1.449268 1.744138 1.467647 1.809799 2.321089 1.575299 2.107176 1.533419 1.896140 2.362629 2.377048 1.509892 2.715418 1.996961 1.929035 1.584353 2.280963 2.664380 2.158908 2.316086 2.616632 2.799912 2.604519 2.235192 2.094864 2.454237 2.417105 2.389956 2.416011 2.320939 3.099389 3.126718 2.626003 2.909183 2.867899 2.950122 2.661429 2.774041 2.783413 2.676376 2.516683 3.083704 2.929065 2.541344 2.548584 2.844507 2.752389 2.904757 2.677841 2.752038 2.707197 2.792480 2.666116 2.924379 3.437570 3.457559 3.078910 3.996233 4.561596 57.412827 57.391602 57.417840 57.394398 57.406985 57.401368 57.391095 57.390543 57.400887 57.380891 80.064857 80.069864 105.852083 5.705045693941D+02 PT1973.500S 2018-01-10T16:59:40.000+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 26 27 O N N 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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 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 -18.78243 -14.02515 -14.02385 -9.94178 -9.93212 -9.93185 -9.93179 -9.89895 -9.89731 -9.89292 -9.89274 -9.89189 -9.88367 -0.95802 -0.86770 -0.79080 -0.75252 -0.67880 -0.67493 -0.65657 -0.64157 -0.60224 -0.53725 -0.53208 -0.49052 -0.46989 -0.44075 -0.42090 -0.41583 -0.40838 -0.39387 -0.38115 -0.37584 -0.36929 -0.36665 -0.36119 -0.35242 -0.34158 -0.32628 -0.32172 -0.30991 -0.30709 -0.28672 -0.25695 -0.21684 -0.21198 -0.20312 -0.15543 -0.05127 -0.02587 0.02668 0.03332 0.06859 0.08076 0.08444 0.09343 0.09838 0.11846 0.12638 0.13200 0.13885 0.14018 0.15212 0.15620 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-0.06230 0.00232 0.13848 0.00147 0.41564 0.10609 -0.05062 -0.16546 -0.55147 1.69965 -0.36444 0.20589 0.39864 -0.81843 -0.03571 0.00641 -0.13912 0.05675 0.00378 -0.01014 -0.02508 0.00039 0.00329 -0.15005 0.04697 0.04810 -0.10880 -0.03284 0.22064 -0.03134 0.03589 -0.14060 0.07217 -0.15055 -0.06095 -0.06760 -0.06005 -0.01842 0.00053 -0.00063 -0.00169 0.00086 0.00234 -0.00061 -0.01074 -0.00401 -0.00670 0.01185 -0.00403 -0.04987 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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|26 H 1S|2S|27 H 1S|2S 1.13252 0.85926 0.96309 0.93515 0.92242 1.11407 1.33991 0.27487 0.34866 0.55520 1.15906 0.83124 0.80692 0.69994 0.94176 0.92926 1.22655 0.08115 0.03776 0.43798 1.16023 0.82978 0.92468 0.83299 0.72720 1.11928 0.90603 0.02817 0.28814 0.30928 1.17442 0.81410 0.76688 0.31912 0.82937 0.94714 0.78821 -0.08519 -0.15797 0.19287 1.17432 0.81395 0.74921 0.45616 0.88528 0.91659 0.81474 -0.09502 -0.29564 0.22152 1.17430 0.81408 0.74351 0.53768 0.92098 0.90776 0.80949 0.06468 0.11333 0.28774 1.17431 0.81407 0.74435 0.54240 0.92200 0.91082 0.80238 0.03308 0.12377 0.28698 1.17438 0.81395 0.74854 0.58871 0.92402 0.93206 0.75493 0.06312 0.13287 0.25733 1.17439 0.81397 0.75113 0.57584 0.92872 0.93852 0.74040 0.09745 0.13994 0.22557 1.17426 0.81439 0.73346 0.70448 0.89616 0.83883 0.95045 0.19259 0.12571 0.21618 1.17426 0.81439 0.73347 0.70453 0.90947 0.82418 0.95159 0.20091 0.11515 0.21750 1.17444 0.81395 0.77207 0.36590 0.91077 0.87395 0.76143 -0.03898 0.04034 0.22042 1.17416 0.81431 0.72221 0.72271 0.94729 0.87568 0.92071 0.25237 0.17600 0.20178 0.51839 0.24802 0.51828 0.24704 0.51870 0.24982 0.51312 0.22332 0.51083 0.25484 0.51347 0.27005 0.51080 0.25551 0.51346 0.27086 0.51079 0.25455 0.51088 0.25374 0.50524 0.21134 0.50671 0.25922 0.50665 0.25902 0.48639 0.14941 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 26 27 O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.445141 -0.151621 -0.125757 0.411054 0.358911 -0.373550 -0.354168 -0.389913 -0.385931 -0.646481 -0.645452 0.105716 -0.807225 0.233586 0.234679 0.231485 0.263561 0.234328 0.216489 0.233685 0.215676 0.234665 0.235388 0.283413 0.234079 0.234322 0.364204 0.00000 1.52420919e+00 1.45023111e-01 6.98863460e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8742 0.3686 0.1776 3.8957 -61.7615 -68.4298 -82.5107 1.3270 0.5776 0.9716 9.1392 2.4709 -11.6100 1.3270 0.5776 0.9716 47.7115 -7.1589 19.7670 -13.9329 -27.3651 5.6018 -6.8814 0.1859 4.5669 -1.8340 -3384.7118 -648.0704 -118.3813 179.0766 -45.4059 41.0932 -14.1307 -75.7376 -19.9045 -614.4793 -682.4794 -134.9517 14.0533 -14.9875 1.0130 0 -573.3774646 5.261E-9 6.049E-5 6.7947464,1.837026,-8.6317724,0.986582,0.4294461,0.7223724 C01 [X(C10H14N2O1)] 1.5242092 0.1450231 0.0698863 @ 0.000299305 -0.000066854 0.000013166 -0.000035651 0.000007206 -0.000014756 -0.000311339 0.000016101 -0.000026674 0.000024268 -0.000040207 0.000014524 -0.000096485 -0.000079388 -0.000018307 -0.000010157 -0.000011137 0.000003219 0.000032753 0.000060218 0.000023272 0.000047549 0.000041413 0.000002704 0.000012770 0.000004647 0.000006711 -0.000001942 -0.000050088 -0.000029339 -0.000005359 0.000035318 -0.000038024 0.000145529 0.000022645 0.000032574 -0.000138884 0.000126972 -0.000026848 -0.000019632 0.000006104 -0.000015661 -0.000018626 -0.000014829 -0.000015936 0.000014162 -0.000003346 -0.000002724 -0.000006497 0.000006257 -0.000006693 0.000009803 -0.000009714 0.000014827 0.000009059 -0.000003335 0.000009092 0.000007097 0.000005029 0.000010118 0.000006164 -0.000008989 0.000001031 0.000001319 0.000010963 0.000025758 -0.000008599 -0.000021165 0.000017340 0.000026079 -0.000030374 0.000014898 0.000014230 -0.000013619 -0.000002231 0.000030269 -0.000020869 0.000004587 -0.000027185 0.000031043 0.000003371 164.11979999999994 AuxInfo=1/0/N:13,10,11,8,9,6,7,12,5,4,3,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:27ONN2C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;s1;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s12;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000239159 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:13,10,11,8,9,6,7,12,5,4,3,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:27ONN2C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;s1;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s12;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25530.inp" -scrdir="/scratch/" chk=000239159-Freq.chk nprocshared=4 mem=7GB #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 000239159 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 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000315 0.000063 0.050076 0.010317 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.738940e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 749.6350226410 158 368 158 48 48 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 27 27 27 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 0 0 164.11979999999994 AuxInfo=1/0/N:13,10,11,8,9,6,7,12,5,4,3,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:27ONN2C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;s1;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s12;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.903169 0.000000 1.475116 6.470371 0.000000 6.520818 1.398350 5.102857 0.000000 3.697483 4.290963 2.386355 2.892617 0.000000 6.132419 2.467602 4.858574 1.430264 2.472226 0.000000 5.687458 2.469225 4.215251 1.434945 2.469786 2.446528 0.000000 4.851380 3.750577 3.696995 2.467871 1.421481 1.406378 2.811136 0.000000 4.287365 3.748479 2.814709 2.469044 1.426375 2.814432 1.400555 2.428767 0.000000 8.879975 1.467593 7.509933 2.482180 5.184778 2.879159 3.809663 4.285493 4.950964 0.000000 8.568076 1.468084 7.095913 2.484524 5.184276 3.808522 2.880728 4.951984 4.281214 2.540486 0.000000 2.317827 5.775474 1.327245 4.377126 1.484513 3.832288 3.831668 2.533727 2.541283 6.633495 6.634046 0.000000 2.718357 6.661698 2.512340 5.297616 2.598184 4.388201 5.067844 2.982717 3.915158 7.266115 7.712613 1.516211 0.000000 7.008192 2.723941 5.815475 2.195802 3.448413 1.093577 3.448962 2.157146 3.907700 2.532247 4.185752 4.690374 4.981877 0.000000 6.305861 2.722172 4.839737 2.198649 3.447373 3.447502 1.093799 3.904659 2.151786 4.183531 2.530121 4.692414 6.027934 4.371157 0.000000 4.963209 4.617466 4.066599 3.445762 2.185048 2.152029 3.906237 1.095323 3.431243 4.893831 5.915340 2.758813 2.601380 2.449162 4.999868 0.000000 3.893549 4.630449 2.467094 3.457950 2.172396 3.908908 2.163924 3.419695 1.094480 5.925737 4.910957 2.742367 4.249127 5.002131 2.469921 4.337699 0.000000 8.873191 2.142710 7.559686 2.812196 5.216051 2.860994 4.169407 4.193066 5.165674 1.109316 3.288764 6.602524 7.100483 2.322760 4.668743 4.662611 6.178051 0.000000 9.882467 2.108366 8.483920 3.388332 6.201816 3.964406 4.577389 5.369578 5.829719 1.101409 2.576525 7.668033 8.352197 3.620483 4.735246 5.995173 6.737235 1.786927 0.000000 8.900233 2.144595 7.585747 2.827565 5.240557 2.881031 4.186519 4.216589 5.187457 1.109570 3.280527 6.628520 7.126475 2.337266 4.682292 4.685461 6.199784 1.793159 1.787167 0.000000 9.648173 2.107890 8.178810 3.389258 6.201142 4.575351 3.965872 5.830973 5.365414 2.575356 1.101461 7.668159 8.681754 4.736602 3.618623 6.724085 6.012384 3.361483 2.134595 3.337772 0.000000 8.430456 2.145338 6.965545 2.829195 5.236590 4.183929 2.880265 5.185066 4.208643 3.280349 1.109455 6.625732 7.788126 4.683540 2.334142 6.188971 4.700585 3.762220 3.338493 4.163885 1.787036 0.000000 8.413639 2.143668 6.949085 2.818215 5.220480 4.171593 2.866595 5.170144 4.193209 3.289057 1.109067 6.608926 7.770973 4.672873 2.324184 6.173803 4.685697 4.171772 3.362449 3.762876 1.786466 1.793027 0.000000 2.220745 7.699819 2.646057 6.319874 3.514274 5.472580 5.958651 4.066251 4.702635 8.351718 8.691310 2.163049 1.099096 6.080884 6.851914 3.688816 4.828756 8.188968 9.433486 8.214673 9.687498 8.718829 8.700530 0.000000 3.488426 6.611818 3.233177 5.304786 2.892374 4.273453 5.255904 2.943305 4.243356 7.088413 7.742040 2.167829 1.105605 4.732019 6.257460 2.378412 4.707464 6.989973 8.179693 6.783468 8.659641 7.972502 7.752801 1.792147 0.000000 3.483056 6.617155 3.230374 5.310059 2.895615 4.279834 5.259794 2.949453 4.245997 7.091047 7.748906 2.167591 1.105624 4.739696 6.260570 2.386566 4.708474 6.760621 8.179022 7.018481 8.668885 7.775548 7.962480 1.791800 1.783971 0.000000 0.990811 8.351166 1.931424 7.003305 4.314749 6.786261 6.010920 5.585323 4.627704 9.431632 8.869774 3.084691 3.691539 7.725181 6.480671 5.817228 4.011298 9.479472 10.390741 9.506150 9.966201 8.662807 8.646363 3.200338 4.437771 4.432658 0.000000 C10H14N2O 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 0 0 164.11979999999994 AuxInfo=1/0/N:13,10,11,8,9,6,7,12,5,4,3,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2/rA:27ONN2C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;s1;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s12;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3286735 0.3422102 0.3000818 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= 5671 NPrTT= 28756 LenC2= 5186 LenP2D= 17653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.83D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -573.162203097729 -573.222741027645 -0.060537929917 -573.330881063016 -0.108140035370 -572.997138911740 0.333742151276 -573.338436475072 -0.341297563332 -573.377068203099 -0.038631728027 -573.377333681033 -0.000265477934 -573.377472023404 -0.000138342371 -573.377479657535 -0.000007634131 -573.377481208830 -0.000001551295 -573.377473516649 0.000007692181 -573.377473562490 -0.000000045841 -573.377473668771 -0.000000106281 -573.377473749166 -0.000000080395 -573.377473763639 -0.000000014473 -573.377473764376 -0.000000000738 -573.377473764454 -0.000000000078 -573.377473764471 -0.000000000017 -573.377473764 18 5.705045314815e+02 -2.835016648993e+03 9.414996211061e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913394. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 7.96D+02 2.51D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 2.29D+02 2.82D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 1.21D+00 1.97D-01. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 3.60D-04 2.59D-03. 52 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 4.10D-08 2.13D-05. 9 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 2.65D-12 1.71D-07. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 8.08D-16 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 387 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.081 9.763 127.860 0.053 0.116 65.725 472.264 46.997 258.889 0.229 0.331 101.799 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1069.200S 2018-01-10T17:04:24.000+01:00 -18.78243 -14.02515 -14.02384 -9.94178 -9.93212 -9.93185 -9.93179 -9.89894 -9.89731 -9.89292 -9.89274 -9.89189 -9.88367 -0.95802 -0.86770 -0.79080 -0.75251 -0.67880 -0.67493 -0.65657 -0.64157 -0.60223 -0.53725 -0.53208 -0.49052 -0.46988 -0.44075 -0.42090 -0.41583 -0.40838 -0.39387 -0.38115 -0.37585 -0.36929 -0.36665 -0.36119 -0.35242 -0.34158 -0.32628 -0.32172 -0.30991 -0.30709 -0.28672 -0.25694 -0.21684 -0.21198 -0.20312 -0.15543 -0.05127 -0.02587 0.02668 0.03332 0.06860 0.08077 0.08445 0.09343 0.09838 0.11846 0.12639 0.13201 0.13884 0.14025 0.15212 0.15620 0.16735 0.17182 0.18208 0.19189 0.19415 0.21428 0.21581 0.22349 0.23477 0.23895 0.26916 0.26938 0.28039 0.29924 0.29992 0.31346 0.32316 0.32434 0.33783 0.34665 0.34696 0.35773 0.36139 0.36244 0.37758 0.39532 0.39764 0.42002 0.42857 0.43056 0.43670 0.44681 0.44921 0.47081 0.47501 0.49285 0.50402 0.51172 0.53395 0.58521 0.59237 0.60039 0.60713 0.63877 0.65272 0.67134 0.68293 0.68976 0.69785 0.72616 0.76045 0.80368 0.83755 0.86094 0.88035 0.91507 0.92555 0.93444 0.97330 0.99130 1.00971 1.01984 1.04979 1.05888 1.07139 1.08114 1.09846 1.11366 1.12769 1.13963 1.15122 1.18339 1.21582 1.29230 1.31136 1.35488 1.37160 1.44601 1.48073 1.55027 1.64460 22.30933 22.52381 22.54991 22.56775 22.58784 22.61749 22.64229 22.70492 22.76378 22.79966 31.50679 31.55145 41.46309 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 26 27 O N N C C C C C C C C C C H H H H H H H H H H H H H H -0.445136 -0.151705 -0.125759 0.411087 0.358923 -0.373536 -0.354187 -0.389852 -0.385969 -0.646388 -0.645458 0.105698 -0.807237 0.233590 0.234664 0.231465 0.263565 0.234330 0.216466 0.233672 0.215673 0.234675 0.235398 0.283410 0.234084 0.234326 0.364204 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 N N C C C C C C C C C C -0.080932 -0.151705 -0.125759 0.411087 0.358923 -0.139946 -0.119523 -0.158387 -0.122404 0.038079 0.040287 0.105698 -0.055417 0.00000 1.52652454e+00 1.37996283e-01 -5.70761362e-04 2.41081368e+02 9.76287330e+00 1.27860126e+02 5.31571385e-02 1.16143546e-01 6.57252028e+01 -9.2187 -4.9706 -0.0007 0.0009 0.0009 8.7463 37.4119 61.0573 77.7174 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 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|A|A|A|A|A|A 37.1802 61.0477 77.6281 104.9933 128.7968 146.9634 169.0152 200.1329 239.7106 252.6678 276.0135 337.3877 345.0841 415.9400 416.6887 420.9533 443.8281 487.6186 499.6439 561.2959 570.1172 634.2596 700.5244 737.8919 773.1661 804.4405 825.7343 864.7877 940.2358 943.4380 974.4425 977.8041 994.1102 1035.6716 1057.2892 1084.5187 1109.4061 1110.8644 1136.1201 1167.1520 1206.6374 1245.9820 1262.0526 1317.6957 1346.1386 1366.0975 1373.6283 1384.9218 1428.3310 1444.1734 1461.5894 1463.7198 1464.2870 1475.2478 1481.6564 1492.8267 1506.5121 1529.8933 1546.8242 1578.8270 1634.0971 2937.9346 2946.2381 2989.9770 3002.5513 3006.4064 3066.5624 3094.7797 3104.7443 3130.9084 3137.5065 3146.2554 3164.5995 3169.5184 3576.5962 3.3164 4.0109 2.3208 1.7340 4.5189 1.1512 1.9602 1.1162 3.7290 3.1867 4.0852 3.2434 3.7931 3.8771 1.8213 1.8622 3.3195 3.5489 2.7179 2.3688 4.2723 7.1501 3.9657 3.5597 4.9707 1.2996 1.7185 8.1160 1.3604 3.1505 2.0974 1.3441 3.0473 1.5813 1.4898 2.4831 1.2433 1.3144 1.4473 1.6710 1.1422 1.4048 2.9129 1.4098 2.3117 4.2248 3.6109 1.3242 1.4396 2.2368 1.2302 1.1089 1.0398 1.0458 1.0485 1.0922 1.1234 2.8528 4.6707 6.2142 6.1842 1.0370 1.0395 1.0387 1.0997 1.1023 1.0974 1.0960 1.0939 1.0964 1.0875 1.0868 1.0942 1.0959 1.0673 0.0027 0.0088 0.0082 0.0113 0.0442 0.0146 0.0330 0.0263 0.1262 0.1199 0.1834 0.2175 0.2661 0.3952 0.1863 0.1944 0.3853 0.4972 0.3998 0.4397 0.8182 1.6947 1.1466 1.1420 1.7507 0.4955 0.6904 3.5761 0.7086 1.6522 1.1734 0.7571 1.7743 0.9993 0.9812 1.7207 0.9016 0.9557 1.1007 1.3411 0.9799 1.2849 2.7336 1.4423 2.4680 4.6454 4.0143 1.4964 1.7305 2.7486 1.5483 1.3998 1.3136 1.3410 1.3561 1.4340 1.5022 3.9341 6.5843 9.1265 9.7294 5.2736 5.3161 5.4710 5.8413 5.8700 6.0800 6.1846 6.2129 6.3324 6.3071 6.3388 6.4566 6.4864 8.0437 0.1233 3.3578 0.0366 3.1090 1.3957 0.0195 0.0905 0.0043 1.5942 0.4346 0.1980 38.7618 0.3904 10.9422 57.8861 52.3089 2.7568 6.0804 0.1791 30.7369 28.8478 0.1295 16.9911 0.3399 0.7768 10.4516 75.6896 174.9074 0.3571 13.9908 67.5214 1.3016 0.0475 0.7684 25.7799 1.5944 0.1168 1.0840 4.6376 7.3193 87.3121 127.2822 31.4829 3.8360 2.2298 127.1510 62.1635 47.0625 10.3185 9.0564 8.7123 15.6264 0.0011 20.8664 20.3442 1.4108 44.1104 150.9759 63.4959 24.2575 265.0920 111.4284 111.5733 13.5237 16.4707 76.6479 17.0255 4.6718 46.9627 12.4898 9.3232 6.1942 27.7726 7.3275 70.8404 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.15 0.00 0.00 0.01 0.00 0.00 0.18 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 -0.11 0.00 0.00 0.06 0.00 0.00 -0.12 0.00 0.00 0.14 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 -0.28 0.00 0.00 0.17 0.00 0.00 -0.19 0.00 0.00 0.14 0.00 0.00 -0.20 0.01 0.08 0.19 0.00 0.00 0.13 -0.01 -0.08 0.19 0.00 0.00 -0.06 0.01 0.07 -0.14 -0.01 -0.08 -0.14 0.00 0.00 -0.47 -0.18 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