Gaussian 09 GINC-KIMIK2024 CBGUSER 000155679 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.12659999999994 0 1 AuxInfo=1/0/N:15,14,11,10,13,9,8,12,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23OOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2s4;s1;s2s6;s4;s5;s6;s7;s3s8;s9s12;s10;s11s14;s8;s9;s10;s11;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19175.inp" -scrdir="/scratch/" chk=000155679.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000155679 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 4 6 5 7 12 23 5 8 9 7 10 11 12 16 13 17 14 18 15 19 13 20 15 21 22 1.3719 1.3719 1.3719 1.372 1.3612 0.9726 1.394 1.3945 1.3944 1.3942 1.3944 1.3944 1.3951 1.0868 1.3951 1.0863 1.3951 1.0864 1.3952 1.0863 1.3961 1.0868 1.396 1.0863 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 12 1 1 5 2 2 4 1 1 7 2 2 6 4 4 12 5 5 13 6 6 14 7 7 15 3 3 8 9 9 12 10 10 15 11 11 14 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 23 5 8 8 4 9 9 7 10 10 6 11 11 12 16 16 13 17 17 14 18 18 15 19 19 8 13 13 12 20 20 15 21 21 14 22 22 115.7238 115.717 108.9117 122.1419 117.6551 120.203 122.1436 117.6572 120.1992 122.1337 117.6722 120.1941 122.14 117.6612 120.1987 119.663 120.2657 120.0713 119.6654 120.5946 119.74 119.6711 120.5998 119.7291 119.6633 120.6078 119.7289 119.9483 119.9196 120.1321 120.1372 119.2143 120.6485 120.1334 119.9437 119.9228 120.1393 119.9442 119.9165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 7 7 5 5 23 23 1 1 8 8 1 1 5 5 2 2 4 4 1 1 10 10 1 1 7 7 2 2 6 6 4 4 16 16 5 5 17 17 6 6 18 18 7 7 19 19 3 3 8 8 10 10 21 21 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 4 4 6 6 5 5 7 7 12 12 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15 5 8 7 10 4 9 6 11 8 13 2 9 2 9 12 16 12 16 13 17 13 17 2 11 2 11 14 18 14 18 15 19 15 19 3 13 3 13 12 20 12 20 15 21 15 21 14 22 14 22 9 20 9 20 11 22 11 22 0.0139 -179.9863 -0.0188 179.9864 -0.0093 179.9816 0.0044 -179.9955 -179.9985 -0.0131 0.0 -179.9907 -179.9998 0.0095 -179.9998 -0.012 0.0 179.9878 179.9947 0.0029 -0.0142 179.994 0.0101 -179.9899 -179.9952 0.0047 179.9902 -0.0003 -0.0047 -179.9952 180.0 -0.0075 0.0 179.9925 179.9807 -0.0048 -0.0071 -179.9926 0.0094 -179.9979 -179.9987 -0.006 0.0 -179.9966 179.9905 -0.0061 -0.0048 180.0 -179.9973 0.0074 -179.9854 0.022 0.0 -179.9925 0.0048 -180.0 -179.9986 -0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 138 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 23 23 23 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= 29742 LenC2= 5181 LenP2D= 18073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.94D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02064 0.02116 0.02134 0.02145 0.02145 0.02146 0.02146 0.02148 0.02148 0.02149 0.02153 0.02153 0.02157 0.02158 0.02158 0.02158 0.02158 0.02159 0.02159 0.02206 0.14907 0.16000 0.16000 0.16000 0.16000 0.16017 0.16145 0.16710 0.19575 0.22000 0.22609 0.22913 0.23837 0.24501 0.24659 0.25005 0.25049 0.25298 0.35155 0.35203 0.35235 0.35240 0.35247 0.35255 0.35356 0.38722 0.40863 0.42332 0.42380 0.42538 0.45094 0.46435 0.46497 0.46502 0.46530 0.47024 0.47391 0.47640 0.49615 0.50355 0.50842 0.52962 0.53830 RFO step: Lambda=-2.72087096D-06. 1 2 0.00051252 0.00000038 0.00000030 0.00000001 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 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 2.68021 2.68805 2.69065 2.68148 2.65651 1.86934 2.68116 2.64701 2.64851 2.67937 2.65263 2.65411 2.67281 2.06398 2.67209 2.06684 2.67384 2.06762 2.67345 2.06766 2.67412 2.07198 2.67107 2.06839 2.06853 2.02414 2.02052 1.93520 2.12775 2.04749 2.10795 2.13256 2.05998 2.09065 2.13061 2.05161 2.10097 2.13080 2.05536 2.09702 2.07842 2.09933 2.10543 2.09847 2.07148 2.11323 2.08740 2.07028 2.12550 2.08823 2.06999 2.12496 2.02753 2.14857 2.10708 2.08380 2.09189 2.10750 2.09557 2.08719 2.10042 2.09717 2.08648 2.09954 0.00014 -3.14146 -0.00015 3.14146 -0.00015 3.14147 0.00014 -3.14147 3.14155 -0.00006 0.00001 3.14157 -3.14158 -0.00001 -3.14157 0.00002 0.00001 -3.14158 3.14157 -0.00001 0.00000 -3.14158 0.00001 -3.14157 3.14158 0.00000 3.14156 -0.00002 -0.00001 3.14159 -3.14157 0.00001 0.00001 -3.14159 3.14158 0.00000 -0.00002 3.14159 0.00001 -3.14158 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14158 3.14159 -0.00001 -3.14159 0.00000 -0.00001 3.14158 0.00000 -3.14159 -3.14159 0.00001 -0.00005 0.00011 0.00003 0.00003 0.00011 -0.00027 -0.00036 0.00017 0.00012 -0.00064 0.00032 0.00032 -0.00031 0.00000 -0.00008 -0.00004 -0.00031 -0.00005 -0.00030 -0.00005 0.00002 -0.00008 0.00021 -0.00005 -0.00005 -0.00020 -0.00017 -0.00021 0.00008 -0.00001 -0.00007 0.00006 -0.00018 0.00011 0.00014 -0.00015 0.00001 0.00009 -0.00010 0.00001 0.00002 0.00014 -0.00016 -0.00009 0.00008 0.00001 0.00003 0.00007 -0.00010 0.00003 0.00007 -0.00010 0.00007 -0.00012 0.00005 -0.00002 -0.00010 0.00013 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 0.00046 0.00042 0.00041 0.00049 0.00011 -0.00021 -0.00005 -0.00013 -0.00031 -0.00004 -0.00002 0.00013 -0.00012 0.00007 -0.00003 -0.00003 -0.00006 -0.00004 -0.00005 -0.00044 -0.00010 -0.00022 -0.00003 -0.00003 -0.00047 -0.00049 -0.00006 0.00021 -0.00011 -0.00010 0.00025 -0.00031 0.00006 0.00023 -0.00025 0.00002 0.00027 -0.00026 -0.00001 -0.00007 0.00020 -0.00014 0.00013 -0.00019 0.00007 0.00001 -0.00017 0.00016 0.00002 -0.00016 0.00014 -0.00020 -0.00002 0.00022 -0.00024 0.00016 0.00008 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 0.00010 -0.00003 -0.00005 0.00005 -0.00056 -0.00061 0.00039 0.00036 -0.00125 0.00072 0.00073 -0.00074 0.00010 -0.00017 -0.00008 -0.00064 -0.00008 -0.00060 -0.00009 0.00032 -0.00017 0.00067 -0.00011 -0.00012 -0.00062 -0.00048 -0.00139 0.00028 -0.00004 -0.00024 0.00017 -0.00063 0.00046 0.00043 -0.00044 0.00001 0.00023 -0.00024 0.00002 0.00004 0.00083 -0.00087 -0.00044 0.00046 -0.00002 0.00010 0.00052 -0.00062 0.00009 0.00053 -0.00062 0.00027 -0.00040 0.00014 0.00004 -0.00079 0.00075 -0.00010 0.00004 0.00006 -0.00012 0.00006 0.00006 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00022 0.00056 0.00039 0.00036 0.00054 -0.00045 -0.00082 0.00033 0.00023 -0.00156 0.00069 0.00070 -0.00061 -0.00002 -0.00010 -0.00011 -0.00067 -0.00014 -0.00064 -0.00015 -0.00012 -0.00027 0.00045 -0.00014 -0.00015 -0.00110 -0.00097 -0.00144 0.00049 -0.00015 -0.00034 0.00042 -0.00094 0.00052 0.00066 -0.00069 0.00003 0.00050 -0.00050 0.00000 -0.00002 0.00103 -0.00101 -0.00031 0.00027 0.00004 0.00011 0.00035 -0.00046 0.00011 0.00037 -0.00048 0.00007 -0.00043 0.00036 -0.00020 -0.00063 0.00084 -0.00012 0.00006 0.00006 -0.00013 0.00007 0.00006 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 2.68043 2.68860 2.69105 2.68184 2.65704 1.86889 2.68033 2.64734 2.64874 2.67781 2.65332 2.65481 2.67220 2.06397 2.67199 2.06673 2.67317 2.06748 2.67281 2.06751 2.67400 2.07172 2.67152 2.06825 2.06838 2.02304 2.01955 1.93376 2.12824 2.04734 2.10760 2.13297 2.05904 2.09117 2.13127 2.05091 2.10100 2.13130 2.05486 2.09702 2.07840 2.10036 2.10442 2.09816 2.07175 2.11328 2.08751 2.07063 2.12504 2.08835 2.07036 2.12448 2.02760 2.14815 2.10744 2.08360 2.09126 2.10833 2.09546 2.08725 2.10048 2.09704 2.08655 2.09960 0.00012 -3.14148 -0.00013 3.14148 -0.00013 3.14148 0.00012 -3.14148 3.14155 -0.00004 0.00000 3.14158 -3.14158 0.00000 -3.14158 0.00002 0.00001 -3.14159 3.14157 -0.00001 0.00000 -3.14159 0.00000 -3.14158 3.14158 0.00000 3.14157 -0.00002 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 3.14159 -0.00001 0.00000 3.14159 0.00000 -3.14158 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 -0.00001 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000639 0.000115 0.002558 0.000513 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.435000e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 11 12 13 14 14 15 4 6 5 7 12 23 5 8 9 7 10 11 12 16 13 17 14 18 15 19 13 20 15 21 22 1.4183 1.4225 1.4238 1.419 1.4058 0.9892 1.4188 1.4007 1.4015 1.4179 1.4037 1.4045 1.4144 1.0922 1.414 1.0937 1.4149 1.0941 1.4147 1.0942 1.4151 1.0964 1.4135 1.0945 1.0946 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 4 5 12 1 1 5 2 2 4 1 1 7 2 2 6 4 4 12 5 5 13 6 6 14 7 7 15 3 3 8 9 9 12 10 10 15 11 11 14 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 23 5 8 8 4 9 9 7 10 10 6 11 11 12 16 16 13 17 17 14 18 18 15 19 19 8 13 13 12 20 20 15 21 21 14 22 22 115.9745 115.7674 110.8788 121.9109 117.3127 120.7764 122.1866 118.028 119.7854 122.0747 117.5484 120.3769 122.0859 117.7637 120.1505 119.0848 120.283 120.6322 120.2335 118.6871 121.0794 119.5993 118.6185 121.7822 119.647 118.6019 121.7511 116.1688 123.1042 120.727 119.3929 119.8565 120.7506 120.0676 119.5874 120.345 120.1589 119.5465 120.2947 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D53 D54 D55 D56 D57 6 6 4 4 7 7 5 5 23 23 1 1 8 8 1 1 5 5 2 2 4 4 1 1 10 10 1 1 7 7 2 2 6 6 4 4 16 16 5 5 17 17 6 6 18 18 7 7 19 19 3 3 8 8 10 10 21 1 1 1 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 4 4 6 6 5 5 7 7 12 12 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 5 8 7 10 4 9 6 11 8 13 2 9 2 9 12 16 12 16 13 17 13 17 2 11 2 11 14 18 14 18 15 19 15 19 3 13 3 13 12 20 12 20 15 21 15 21 14 22 14 22 9 20 9 20 11 22 11 0.0081 -179.9923 -0.0086 179.9925 -0.0085 179.9931 0.008 -179.9927 179.9974 -0.0035 0.0005 179.9989 -179.9991 -0.0008 -179.999 0.0012 0.0007 -179.9991 179.9985 -0.0008 0.0001 -179.9992 0.0006 -179.9987 179.9994 0.0001 179.9984 -0.0014 -0.0005 179.9997 -179.9989 0.0008 0.0005 -179.9998 179.9992 0.0001 -0.001 179.9999 0.0007 -179.9992 180.0 0.0001 0.0003 -179.9997 -179.9999 0.0001 -0.0006 179.9994 179.9996 -0.0004 180.0002 0.0 -0.0008 179.9991 0.0003 -179.9998 -179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:15,14,11,10,13,9,8,12,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23OOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2s4;s1;s2s6;s4;s5;s6;s7;s3s8;s9s12;s10;s11s14;s8;s9;s10;s11;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.853722 0.000000 4.753392 5.518487 0.000000 1.371875 2.420752 3.655332 0.000000 2.420747 1.371857 4.147348 1.393974 0.000000 1.371852 2.420971 5.953765 2.323302 2.709494 0.000000 2.420807 1.371955 6.267899 2.709413 2.323287 1.394173 0.000000 2.366961 3.685687 2.386437 1.394483 2.417341 3.597509 4.103814 0.000000 3.685561 2.366883 3.660272 2.417204 1.394379 4.103790 3.597452 2.796875 0.000000 2.367088 3.685759 7.120081 3.597575 4.103814 1.394405 2.417338 4.733709 5.498153 0.000000 3.685685 2.367069 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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 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 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 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 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 1.13219 0.85942 0.94162 0.89393 0.98815 1.19093 1.30682 0.11966 0.35689 0.45578 1.13219 0.85943 0.94060 0.89368 0.98774 1.18902 1.31106 0.12030 0.35258 0.45723 1.13223 0.85950 0.94675 0.88158 0.98928 1.17921 1.31809 0.19827 0.38308 0.52295 1.17427 0.81398 0.77257 0.23048 0.85377 0.88753 0.86070 -0.09511 0.00476 0.21188 1.17422 0.81401 0.76797 0.24142 0.82024 0.90918 0.88937 -0.07318 0.04666 0.21429 1.17426 0.81398 0.77308 0.23315 0.82272 0.91492 0.86896 -0.06258 0.03362 0.21213 1.17427 0.81397 0.77325 0.23313 0.85439 0.88522 0.86549 -0.08582 0.04862 0.20977 1.17421 0.81410 0.74118 0.56809 0.89978 0.95228 0.82512 0.11806 0.19977 0.24529 1.17430 0.81408 0.74887 0.54504 0.91213 0.95060 0.78434 0.02138 0.16471 0.23532 1.17430 0.81408 0.74976 0.54565 0.91449 0.94937 0.78599 0.01785 0.18011 0.24050 1.17430 0.81408 0.74949 0.54584 0.91046 0.95282 0.78741 0.02478 0.17546 0.24161 1.17436 0.81403 0.77720 0.26028 0.81881 0.93184 0.82179 -0.05495 -0.10957 0.19141 1.17426 0.81415 0.74259 0.53501 0.93079 0.90620 0.82825 0.18902 0.03617 0.28059 1.17436 0.81415 0.75432 0.51319 0.93328 0.92684 0.77045 0.08960 0.00692 0.24459 1.17436 0.81415 0.75465 0.51314 0.93835 0.92259 0.76869 0.11535 -0.01858 0.24413 0.50942 0.20639 0.51457 0.22379 0.51479 0.22210 0.51495 0.22264 0.51785 0.25547 0.51929 0.24303 0.51936 0.24319 0.49306 0.15059 -0.5876 1.5272 0.0003 1.6363 -64.7228 -82.3135 -90.6038 -8.9631 -0.0017 -0.0001 14.4906 -3.1001 -11.3904 -8.9631 -0.0017 -0.0001 -37.9395 1.9353 -0.0015 13.8720 39.6482 0.0084 -3.4648 -1.2555 0.0023 -0.0038 -2906.2630 -679.6384 -95.3583 -181.8583 -0.0303 -20.3261 0.0027 -0.0068 0.0003 -707.4610 -692.8971 -152.0671 -0.0099 -0.0090 7.9435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:15,14,11,10,13,9,8,12,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23OOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2s4;s1;s2s6;s4;s5;s6;s7;s3s8;s9s12;s10;s11s14;s8;s9;s10;s11;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.926970 0.000000 4.800385 5.642319 0.000000 1.418307 2.488470 3.681264 0.000000 2.480326 1.423831 4.218560 1.418808 0.000000 1.422453 2.482187 6.057163 2.408767 2.792272 0.000000 2.485095 1.418978 6.398134 2.797519 2.407777 1.417863 0.000000 2.407659 3.765105 2.393826 1.400739 2.451311 3.683920 4.198254 0.000000 3.750304 2.422193 3.752634 2.439857 1.401533 4.193754 3.689377 2.831795 0.000000 2.416760 3.758518 7.217032 3.687790 4.195983 1.403711 2.448192 4.823753 5.597462 0.000000 3.760602 2.417194 7.785194 4.201987 3.691045 2.446092 1.404493 5.602710 4.838162 2.833140 0.000000 3.705886 4.237705 1.405762 2.426662 2.814318 4.835428 5.041746 1.414388 2.442535 6.086826 6.414900 0.000000 4.236108 3.726369 2.480232 2.818335 2.441202 5.048499 4.848977 2.459318 1.414009 6.418496 6.105800 1.415081 0.000000 3.718547 4.238077 8.478266 4.844843 5.046543 2.436081 2.819592 6.091379 6.417555 1.414934 2.451249 7.271503 7.419702 0.000000 4.238330 3.717899 8.724762 5.048681 4.844934 2.816449 2.437167 6.414670 6.101055 2.450303 1.414727 7.410162 7.286123 1.413470 0.000000 2.621533 4.652432 2.610780 2.167480 3.441510 4.034354 4.840165 1.092213 3.924002 4.939824 6.221909 2.183498 3.450587 6.305827 6.847923 0.000000 4.628699 2.612590 4.660885 3.424002 2.152251 4.821130 4.020738 3.925298 1.093725 6.203798 4.936301 3.442821 2.189151 6.836589 6.299641 5.017463 0.000000 2.603085 4.632923 7.254351 4.011977 4.817238 2.153790 3.429761 4.911014 6.194682 1.094137 3.926934 6.274709 6.827421 2.197714 3.453053 4.781531 6.922633 0.000000 4.636090 2.606035 8.231011 4.826478 4.019751 3.428337 2.154327 6.206723 4.934132 3.926984 1.094159 6.830544 6.300001 3.453531 2.197221 6.945133 4.786869 5.020525 0.000000 5.332526 4.599352 2.753543 3.914778 3.432006 6.117977 5.821579 3.455238 2.178364 7.497837 7.013023 2.188899 1.096447 8.462461 8.251765 4.360985 2.524502 7.923191 7.094301 0.000000 4.589926 5.332595 9.388740 5.815152 6.113950 3.425599 3.914136 6.994934 7.494380 2.174724 3.444826 8.233783 8.459606 1.094547 2.181547 7.096610 7.930295 2.531733 4.364874 9.514536 0.000000 5.332915 4.589693 9.783286 6.116679 5.816467 3.911064 3.426374 7.492597 7.007951 3.443943 2.174154 8.451603 8.250554 2.181068 1.094618 7.941870 7.094142 4.364629 2.530389 9.179292 2.518619 0.000000 5.631927 6.095531 0.989212 4.407481 4.695023 6.814625 7.004164 3.238284 3.945866 8.037513 8.359335 1.986430 2.544610 9.249771 9.390305 3.583294 4.689469 8.145124 8.701465 2.396958 10.197190 10.423989 0.000000 1.8912775 0.3480631 0.2939633 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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= 29742 LenC2= 5167 LenP2D= 17920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.57D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -686.612370231260 -686.633181519414 -0.020811288154 -686.781949381964 -0.148767862551 -686.803227328991 -0.021277947027 -686.843123468717 -0.039896139726 -686.844414205659 -0.001290736941 -686.844465092123 -0.000050886464 -686.844492701770 -0.000027609647 -686.844494068968 -0.000001367198 -686.844583155756 -0.000089086788 -686.844583328039 -0.000000172283 -686.844583318591 0.000000009448 -686.844583403987 -0.000000085396 -686.844583411260 -0.000000007273 -686.844583411503 -0.000000000243 -686.844583411571 -0.000000000068 -686.844583411568 0.000000000003 -686.844583412 17 6.847056684927e+02 -3.440804722289e+03 1.150677997116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.31188157e-01 6.00845802e-01 1.37229931e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.005791600 -0.030978088 -0.000004426 0.006255574 0.031760714 -0.000008825 -0.017323110 -0.027440943 0.000004335 -0.026988525 -0.001246809 0.000003852 -0.022923280 0.007434703 0.000019194 0.023928068 -0.005226224 0.000002244 0.021762641 0.003916093 0.000002631 0.000668723 -0.012288841 -0.000008976 -0.000579726 0.003549595 -0.000012092 0.000584125 -0.007721850 -0.000007773 0.002612245 0.007254114 -0.000008514 0.013883682 0.010683536 -0.000016794 -0.001453234 0.011600488 0.000017208 0.010088259 -0.005379618 -0.000000213 0.010328865 0.003861907 0.000008851 0.000844125 -0.004153303 0.000004298 0.004142027 0.004321453 0.000000630 -0.004607945 -0.004739495 0.000004092 -0.003900322 0.005370966 0.000003512 -0.006428308 0.003815380 -0.000002474 0.004316272 -0.003825072 0.000001270 0.004868080 0.003135559 -0.000002314 -0.014286638 0.006295735 0.000000286 0.031760714 0.010058760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.857913256574 -686.857948879932 -0.000035623357 -686.857952733705 -0.000003853773 -686.857968597077 -0.000015863372 -686.857969334870 -0.000000737793 -686.857969358484 -0.000000023614 -686.857969369649 -0.000000011165 -686.857969370050 -0.000000000401 -686.857969370151 -0.000000000100 -686.857969370147 0.000000000003 -686.857969370152 -0.000000000005 -686.857969370 11 6.836317314140e+02 -3.406447343699e+03 1.134270382033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 -18.820185 -18.818196 -18.799776 -9.983707 -9.979455 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57.383875 57.385483 105.846054 105.842256 105.839677 6.836317314140D+02 PT569.300S 2017-08-31T17:42:59.000+02:00 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 O O O C C C C C C C C C C C C H H H H H H H H -0.245386 -0.243821 -0.410940 0.285163 0.195834 0.215758 0.227701 -0.537892 -0.350766 -0.372099 -0.376259 0.374789 -0.437046 -0.227706 -0.226832 0.284195 0.261632 0.263109 0.262413 0.226680 0.237677 0.237452 0.356343 0.00000 -9.97912 -9.97906 -9.97604 -9.92265 -9.91987 -9.91680 -9.91657 -9.91525 -9.91465 -9.91420 -1.01686 -0.98490 -0.97771 -0.80459 -0.77861 -0.71169 -0.70175 -0.68227 -0.66247 -0.60620 -0.58383 -0.55834 -0.54422 -0.53593 -0.49277 -0.46646 -0.44653 -0.43797 -0.41732 -0.40546 -0.40387 -0.39883 -0.39233 -0.36363 -0.36153 -0.35183 -0.35102 -0.33667 -0.33299 -0.32755 -0.31373 -0.28946 -0.27917 -0.24509 -0.22930 -0.21027 -0.17419 -0.05344 -0.04458 -0.04438 -0.01240 0.01316 0.02502 0.07649 0.08988 0.10880 0.11131 0.11398 0.12856 0.13709 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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 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 -18.82018 -18.81820 -18.79978 -9.98371 -9.97945 -9.97912 -9.97906 -9.97604 -9.92265 -9.91987 -9.91680 -9.91657 -9.91525 -9.91465 -9.91420 -1.01686 -0.98490 -0.97771 -0.80459 -0.77861 -0.71169 -0.70175 -0.68227 -0.66247 -0.60620 -0.58383 -0.55834 -0.54422 -0.53593 -0.49277 -0.46646 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1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13232 0.85933 0.94641 0.91723 0.96345 1.16432 1.30597 0.15891 0.36688 0.46916 1.13232 0.85933 0.94567 0.91732 0.96202 1.16149 1.31065 0.16041 0.36226 0.47034 1.13231 0.85944 0.94874 0.89982 0.97155 1.16272 1.31982 0.20701 0.39753 0.53245 1.17437 0.81400 0.77114 0.28016 0.83682 0.87121 0.84968 -0.08813 -0.02409 0.21685 1.17432 0.81404 0.76574 0.28784 0.80111 0.89392 0.87757 -0.06924 0.02358 0.21928 1.17437 0.81401 0.77129 0.28225 0.80208 0.90021 0.85743 -0.05853 0.00716 0.21772 1.17437 0.81400 0.77140 0.28049 0.83803 0.86769 0.85440 -0.08634 0.02471 0.21548 1.17425 0.81411 0.74294 0.57881 0.89193 0.94965 0.81619 0.11398 0.18681 0.24485 1.17433 0.81411 0.74888 0.55772 0.90242 0.94658 0.78188 0.01469 0.15642 0.24023 1.17434 0.81411 0.74985 0.55955 0.90497 0.94423 0.78157 0.01882 0.17155 0.24381 1.17434 0.81411 0.74949 0.55993 0.90023 0.94798 0.78329 0.02623 0.16599 0.24527 1.17445 0.81407 0.77468 0.31364 0.79900 0.91539 0.81506 -0.03776 -0.09558 0.20193 1.17430 0.81420 0.74203 0.54108 0.92262 0.89565 0.82180 0.16968 0.03050 0.28000 1.17440 0.81419 0.75411 0.52694 0.92382 0.91820 0.76639 0.09169 0.00860 0.24824 1.17440 0.81418 0.75441 0.52655 0.93019 0.91260 0.76495 0.11720 -0.01732 0.24776 0.50590 0.21064 0.51062 0.23174 0.51071 0.23027 0.51087 0.23130 0.51241 0.26047 0.51503 0.25109 0.51508 0.25144 0.48444 0.15975 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 O O O C C C C C C C C C C C C H H H H H H H H -0.283974 -0.281820 -0.431374 0.297995 0.211852 0.232008 0.245767 -0.513528 -0.337263 -0.362799 -0.366849 0.325109 -0.391856 -0.226580 -0.224913 0.283459 0.257643 0.259020 0.257828 0.227118 0.233878 0.233477 0.355803 0.00000 -2.48800164e-01 5.81624277e-01 1.66273456e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6324 1.4783 0.0004 1.6079 -62.1683 -82.4540 -91.4029 -8.7312 -0.0006 0.0002 16.5068 -3.7789 -12.7279 -8.7312 -0.0006 0.0002 -47.6379 1.1746 0.0000 14.5528 36.7259 0.0100 -3.6538 -1.7065 0.0016 -0.0006 -2914.0254 -705.3306 -96.7650 -166.7082 -0.0234 -24.5432 0.0006 -0.0019 -0.0010 -733.2237 -722.3767 -158.0574 0.0021 0.0026 8.0701 0 -686.8579694 3.054E-9 2.631E-4 12.2723947,-2.8095187,-9.462876,-6.4914246,-0.0004375,0.0001188 C01 [X(C12H8O3)] -0.2488002 0.5816243 0.0001663 @ -0.000119680 -0.000267256 0.000001262 0.000012070 0.000275720 0.000000939 -0.000371961 0.000024466 0.000000731 0.000350111 0.000505513 0.000000233 -0.000059082 -0.000715516 -0.000001166 -0.000165708 0.001092268 -0.000000677 -0.000354033 -0.000955846 -0.000000071 -0.000210045 0.000132507 0.000000394 -0.000064549 0.000278484 -0.000000236 0.000382533 -0.000083018 0.000000007 0.000384451 0.000018911 -0.000000225 0.000423769 -0.000202947 -0.000001266 -0.000149953 -0.000048678 0.000000435 -0.000230009 -0.000436849 -0.000000001 -0.000138657 0.000468422 0.000000063 -0.000140099 0.000004094 -0.000000306 -0.000037901 -0.000038718 0.000000154 0.000086784 0.000038508 -0.000000159 0.000078973 -0.000053047 -0.000000149 0.000129969 0.000042566 0.000000214 -0.000039269 0.000032366 -0.000000081 -0.000045984 -0.000023811 0.000000214 0.000278271 -0.000088140 -0.000000308 192.12659999999994 AuxInfo=1/0/N:15,14,11,10,13,9,8,12,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23OOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2s4;s1;s2s6;s4;s5;s6;s7;s3s8;s9s12;s10;s11s14;s8;s9;s10;s11;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000155679 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C12H8O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:15,14,11,10,13,9,8,12,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23OOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2s4;s1;s2s6;s4;s5;s6;s7;s3s8;s9s12;s10;s11s14;s8;s9;s10;s11;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4136.inp" -scrdir="/scratch/" chk=000155679-Freq.chk nprocshared=12 mem=21GB #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 000155679 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001095 0.000264 0.003100 0.000844 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.388202e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 901.6872473408 166 392 166 52 52 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 23 23 23 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 0 192.12659999999994 AuxInfo=1/0/N:15,14,11,10,13,9,8,12,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23OOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2s4;s1;s2s6;s4;s5;s6;s7;s3s8;s9s12;s10;s11s14;s8;s9;s10;s11;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.926969 0.000000 4.800386 5.642319 0.000000 1.418308 2.488470 3.681265 0.000000 2.480326 1.423831 4.218560 1.418807 0.000000 1.422452 2.482187 6.057162 2.408766 2.792272 0.000000 2.485095 1.418978 6.398135 2.797520 2.407777 1.417864 0.000000 2.407659 3.765105 2.393826 1.400739 2.451311 3.683920 4.198255 0.000000 3.750304 2.422193 3.752634 2.439857 1.401534 4.193755 3.689378 2.831796 0.000000 2.416759 3.758518 7.217031 3.687790 4.195982 1.403711 2.448192 4.823753 5.597462 0.000000 3.760601 2.417194 7.785194 4.201987 3.691045 2.446093 1.404493 5.602711 4.838163 2.833140 0.000000 3.705887 4.237705 1.405762 2.426662 2.814318 4.835428 5.041747 1.414388 2.442536 6.086826 6.414900 0.000000 4.236108 3.726369 2.480233 2.818335 2.441202 5.048499 4.848977 2.459318 1.414008 6.418495 6.105800 1.415082 0.000000 3.718546 4.238077 8.478266 4.844843 5.046543 2.436081 2.819592 6.091379 6.417556 1.414934 2.451249 7.271503 7.419702 0.000000 4.238329 3.717900 8.724763 5.048681 4.844934 2.816450 2.437167 6.414670 6.101056 2.450303 1.414727 7.410163 7.286123 1.413470 0.000000 2.621533 4.652431 2.610779 2.167480 3.441510 4.034353 4.840166 1.092212 3.924002 4.939824 6.221910 2.183497 3.450587 6.305827 6.847923 0.000000 4.628699 2.612590 4.660886 3.424002 2.152251 4.821130 4.020738 3.925299 1.093725 6.203797 4.936301 3.442822 2.189151 6.836589 6.299641 5.017462 0.000000 2.603085 4.632924 7.254351 4.011978 4.817238 2.153790 3.429762 4.911014 6.194683 1.094137 3.926934 6.274709 6.827422 2.197714 3.453053 4.781532 6.922633 0.000000 4.636090 2.606036 8.231011 4.826477 4.019750 3.428337 2.154326 6.206723 4.934132 3.926984 1.094159 6.830544 6.300001 3.453531 2.197221 6.945133 4.786869 5.020524 0.000000 5.332526 4.599352 2.753544 3.914778 3.432006 6.117977 5.821579 3.455239 2.178364 7.497837 7.013024 2.188900 1.096447 8.462461 8.251766 4.360985 2.524502 7.923192 7.094301 0.000000 4.589925 5.332595 9.388740 5.815152 6.113949 3.425600 3.914136 6.994935 7.494381 2.174724 3.444826 8.233783 8.459606 1.094547 2.181547 7.096610 7.930295 2.531732 4.364874 9.514537 0.000000 5.332914 4.589693 9.783287 6.116680 5.816467 3.911065 3.426374 7.492598 7.007952 3.443944 2.174154 8.451604 8.250554 2.181069 1.094618 7.941871 7.094142 4.364630 2.530389 9.179292 2.518620 0.000000 5.631928 6.095532 0.989213 4.407481 4.695023 6.814625 7.004165 3.238284 3.945866 8.037513 8.359335 1.986431 2.544611 9.249771 9.390306 3.583294 4.689469 8.145125 8.701466 2.396959 10.197190 10.423990 0.000000 C12H8O3 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 0 192.12659999999994 AuxInfo=1/0/N:15,14,11,10,13,9,8,12,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:23OOOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2s4;s1;s2s6;s4;s5;s6;s7;s3s8;s9s12;s10;s11s14;s8;s9;s10;s11;s13;s14;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.8912775 0.3480631 0.2939633 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= 29742 LenC2= 5167 LenP2D= 17920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.57D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -686.642675863431 -686.648370190170 -0.005694326739 -686.802225114206 -0.153854924036 -686.824874050843 -0.022648936638 -686.856113207538 -0.031239156694 -686.857726336555 -0.001613129017 -686.857807997821 -0.000081661266 -686.857825842080 -0.000017844259 -686.857827719798 -0.000001877718 -686.857967839791 -0.000140119994 -686.857967997620 -0.000000157828 -686.857967997085 0.000000000535 -686.857968082899 -0.000000085814 -686.857968091834 -0.000000008934 -686.857968092010 -0.000000000177 -686.857968092092 -0.000000000082 -686.857968092086 0.000000000006 -686.857968092 17 6.836317436684e+02 -3.406447347892e+03 1.134270388791e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503763. IVT= 104524 IEndB= 104524 NGot= 2818572288 MDV= 2722397174 LenX= 2722397174 LenY= 2722369177 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406224. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.23D-15 1.39D-09 XBig12= 5.49D+02 1.25D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.23D-15 1.39D-09 XBig12= 9.23D+01 2.21D+00. 69 vectors produced by pass 2 Test12= 8.23D-15 1.39D-09 XBig12= 7.47D-01 1.15D-01. 69 vectors produced by pass 3 Test12= 8.23D-15 1.39D-09 XBig12= 4.84D-04 3.40D-03. 62 vectors produced by pass 4 Test12= 8.23D-15 1.39D-09 XBig12= 1.16D-07 3.43D-05. 13 vectors produced by pass 5 Test12= 8.23D-15 1.39D-09 XBig12= 1.17D-11 4.02D-07. 2 vectors produced by pass 6 Test12= 8.23D-15 1.39D-09 XBig12= 1.21D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 353 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.144 -4.407 136.108 0.000 0.001 52.936 426.527 -0.958 314.832 0.001 0.002 76.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT846S 2017-08-31T17:44:28.000+02:00 -18.82018 -18.81820 -18.79978 -9.98371 -9.97945 -9.97911 -9.97906 -9.97604 -9.92265 -9.91987 -9.91680 -9.91657 -9.91525 -9.91465 -9.91420 -1.01686 -0.98490 -0.97771 -0.80459 -0.77861 -0.71169 -0.70175 -0.68227 -0.66247 -0.60620 -0.58383 -0.55834 -0.54422 -0.53593 -0.49277 -0.46646 -0.44653 -0.43797 -0.41732 -0.40546 -0.40387 -0.39883 -0.39233 -0.36363 -0.36153 -0.35183 -0.35102 -0.33667 -0.33299 -0.32755 -0.31373 -0.28946 -0.27917 -0.24509 -0.22930 -0.21027 -0.17419 -0.05344 -0.04458 -0.04438 -0.01240 0.01316 0.02502 0.07649 0.08988 0.10880 0.11131 0.11398 0.12856 0.13709 0.14078 0.14674 0.14866 0.15735 0.17151 0.17930 0.21357 0.21796 0.22750 0.24052 0.24869 0.25380 0.26778 0.27369 0.28075 0.29345 0.30851 0.32173 0.32326 0.33064 0.33279 0.33763 0.34656 0.35295 0.35593 0.36273 0.36304 0.37837 0.38207 0.38305 0.39158 0.40635 0.41567 0.41683 0.42009 0.42747 0.43423 0.45582 0.46227 0.46402 0.47670 0.49897 0.50622 0.55693 0.59210 0.59974 0.60281 0.60681 0.61666 0.62055 0.63443 0.67022 0.67781 0.68713 0.69827 0.71893 0.72638 0.76265 0.85695 0.86734 0.87121 0.88032 0.88643 0.92384 0.93439 0.94387 0.94708 0.98205 0.98572 0.99779 1.02629 1.04247 1.06880 1.11496 1.13158 1.16987 1.19129 1.20888 1.25180 1.28627 1.31515 1.43992 1.49623 1.68576 1.78257 1.79862 22.23449 22.28933 22.49642 22.52047 22.54577 22.57482 22.60747 22.63875 22.65183 22.67358 22.76333 22.76644 41.50441 41.54737 41.55660 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 O O O C C C C C C C C C C C C H H H H H H H H -0.283980 -0.281825 -0.431374 0.297993 0.211860 0.232012 0.245770 -0.513530 -0.337263 -0.362799 -0.366852 0.325107 -0.391853 -0.226579 -0.224914 0.283460 0.257644 0.259021 0.257829 0.227118 0.233877 0.233477 0.355803 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 C C C C C C C C C C C C -0.283980 -0.281825 -0.075571 0.297993 0.211860 0.232012 0.245770 -0.230070 -0.079620 -0.103778 -0.109024 0.325107 -0.164735 0.007298 0.008563 0.00000 -2.46196114e-01 5.82733257e-01 1.65751945e-04 2.37144028e+02 -4.40687097e+00 1.36107556e+02 3.74557020e-04 6.46717761e-04 5.29357907e+01 -12.5604 -0.0008 -0.0003 0.0006 5.1026 10.8569 40.0055 102.8957 179.3400 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 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 40.0039 102.8955 179.3399 195.7497 232.8835 275.1079 327.9862 343.2588 349.6060 365.8178 445.7343 448.9803 455.4396 496.6512 527.6644 542.8060 581.0745 581.8900 647.3653 668.1579 689.2119 709.0567 744.7933 755.6104 781.1213 806.2343 839.6796 846.1880 854.8396 906.1894 928.1567 942.8469 968.2652 1025.7338 1071.4033 1083.5078 1132.4653 1153.9992 1158.4668 1163.2107 1181.5304 1231.0425 1255.1486 1274.7385 1287.5599 1379.6569 1400.2697 1435.5499 1458.9242 1476.4873 1494.0248 1590.2801 1601.0891 1615.3866 1648.1532 3133.8288 3142.3579 3155.9118 3167.3854 3171.4018 3178.8818 3188.3939 3584.4538 7.2948 4.5996 6.4276 5.6472 6.3158 5.5966 6.6610 1.1200 6.8929 5.8697 3.1207 3.1345 4.2221 9.2492 4.4977 11.6148 7.8671 4.7096 6.4877 3.6627 4.1923 6.8224 7.6300 1.2288 1.3919 6.4704 6.3459 1.3505 1.4966 1.3216 1.3663 3.8277 1.2948 2.0084 2.9373 2.7597 1.3794 1.7984 1.8218 1.1208 1.7677 2.7970 1.5591 1.4474 5.1702 8.9464 6.4420 2.6228 3.5566 2.9975 3.3643 7.6052 6.9617 8.2164 7.7364 1.0899 1.0856 1.0902 1.0947 1.0949 1.1006 1.0929 1.0662 0.0069 0.0287 0.1218 0.1275 0.2018 0.2496 0.4222 0.0778 0.4964 0.4628 0.3653 0.3723 0.5160 1.3442 0.7378 2.0163 1.5650 0.9395 1.6019 0.9634 1.1733 2.0209 2.4937 0.4134 0.5004 2.4780 2.6362 0.5697 0.6444 0.6394 0.6935 2.0048 0.7152 1.2450 1.9865 1.9088 1.0423 1.4110 1.4405 0.8935 1.4539 2.4974 1.4472 1.3857 5.0500 10.0333 7.4421 3.1846 4.4601 3.8500 4.4245 11.3321 10.5147 12.6324 12.3819 6.3064 6.3158 6.3975 6.4707 6.4883 6.5531 6.5461 8.0709 3.1457 1.0606 0.0453 3.7709 0.8606 0.1527 4.0768 139.9888 5.9333 1.4627 0.9023 6.6318 4.8466 0.9250 0.2068 0.1942 3.0388 14.8556 0.2438 2.5311 0.2867 0.1274 8.6537 111.0701 51.8308 58.4461 28.1651 0.7905 37.7820 3.7646 7.1499 81.4065 0.0000 12.1430 51.9686 23.1490 137.2098 78.3800 48.3864 0.0572 8.9338 173.3162 108.3827 21.2864 145.8908 77.4164 44.8847 17.2448 114.9400 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