Gaussian 09 GINC-KIMIK2032 CBGUSER 000178939 EM64L-G09RevD.01 12-Sep-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 232.1473999999999 0 1 AuxInfo=1/0/N:18,17,15,16,13,14,10,6,5,8,11,12,7,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30OOOOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s2s7;s5;s3s10;s4s9s11;s6;s8;s13;s14s15;s2;s3;s10;s13;s14;s15;s16;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22224.inp" -scrdir="/scratch/" chk=000178939.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 000178939 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 9 10 10 11 13 13 14 14 15 15 16 17 17 17 18 18 18 7 8 9 17 11 18 12 24 6 7 10 8 13 9 14 12 11 19 12 15 20 16 21 16 22 23 25 26 27 28 29 30 1.362 1.3621 1.364 1.4254 1.3648 1.4252 1.3664 0.9731 1.4257 1.3914 1.4071 1.3914 1.407 1.394 1.394 1.3978 1.4014 1.0864 1.3967 1.4016 1.086 1.3978 1.0835 1.3967 1.087 1.0872 1.0938 1.0935 1.0954 1.0946 1.0947 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 A48 A49 A50 A51 A52 7 9 11 12 6 6 7 5 5 8 1 1 5 1 1 6 2 2 7 5 5 11 3 3 10 4 4 9 6 6 15 8 8 16 13 13 16 14 14 15 2 2 2 25 25 26 3 3 3 28 28 29 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 17 18 24 7 10 10 8 13 13 5 9 9 6 14 14 7 12 12 11 19 19 10 12 12 9 11 11 15 20 20 16 21 21 16 22 22 15 23 23 25 26 27 26 27 27 28 29 30 29 30 30 107.1638 116.9671 116.938 108.4258 105.987 135.6318 118.3813 105.9852 135.6342 118.3806 110.4332 125.4528 124.114 110.4309 125.4529 124.1162 121.9439 121.5831 116.473 118.7962 120.6631 120.5407 118.8179 120.1608 121.0213 119.2827 119.5031 121.2141 118.8024 121.0852 120.1124 116.4709 121.898 121.6311 121.009 119.4171 119.574 121.2209 119.3483 119.4307 108.0424 110.2774 111.5227 108.2093 108.339 110.3419 110.6857 110.5085 108.2791 110.061 108.6156 108.6257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 8 8 7 7 17 17 9 9 9 18 18 11 11 11 24 24 7 7 10 10 6 6 10 10 6 6 7 7 5 5 13 13 5 5 8 8 1 1 5 5 1 1 6 6 2 2 7 7 5 5 19 19 3 3 10 10 6 6 20 20 8 8 21 21 13 13 22 22 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 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 13 13 13 13 14 14 14 14 15 15 15 15 7 7 8 8 9 9 17 17 17 11 11 18 18 18 12 12 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 5 9 6 14 7 12 25 26 27 10 12 28 29 30 9 11 8 13 8 13 1 9 1 9 11 19 11 19 1 14 1 14 15 20 15 20 2 12 2 12 16 21 16 21 4 11 4 11 3 12 3 12 4 9 4 9 16 22 16 22 15 23 15 23 14 23 14 23 -0.0265 179.9618 0.0291 -179.9769 -60.0046 119.9675 -156.8326 85.0869 -37.8742 90.0346 -90.0004 60.4374 -61.751 179.3888 -0.1623 179.8743 0.0039 179.9681 -179.987 -0.0227 0.0139 -179.9745 -179.9933 0.0182 179.9567 -0.0684 -0.0333 179.9416 -0.0204 179.9855 -179.992 0.0139 -179.973 0.0258 -0.012 179.9868 -0.0025 -179.976 179.9842 0.0108 179.9914 0.0 -0.0155 179.9931 0.0392 -179.9981 -179.9872 -0.0245 179.9851 0.0204 0.0102 -179.9545 0.0078 -179.9549 179.972 0.0094 0.013 -179.9954 -179.9858 0.0058 0.0157 -179.99 -179.9929 0.0014 -0.0153 179.9905 179.9932 -0.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7899 LenP2D= 26264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.61D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00543 0.01352 0.01793 0.01925 0.02001 0.02029 0.02032 0.02064 0.02076 0.02095 0.02103 0.02119 0.02125 0.02131 0.02145 0.02151 0.02163 0.02171 0.02187 0.02226 0.02329 0.02748 0.10137 0.10217 0.10753 0.10815 0.13437 0.15728 0.15967 0.15998 0.16000 0.16001 0.16013 0.16026 0.16039 0.16094 0.16312 0.17451 0.21365 0.22007 0.22686 0.23508 0.23848 0.24641 0.24760 0.24994 0.25004 0.25069 0.25218 0.28752 0.29769 0.34192 0.34199 0.34354 0.34422 0.34469 0.34748 0.35144 0.35193 0.35246 0.35332 0.35600 0.37180 0.38775 0.40186 0.40625 0.41670 0.41870 0.43018 0.44186 0.44589 0.45299 0.45745 0.45899 0.46394 0.47268 0.49083 0.50986 0.51420 0.52052 0.52826 0.54969 0.57308 RFO step: Lambda=-2.60487175D-08. 1 2 3 0.00113779 0.00000168 0.00000000 0.00000107 0.00000001 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 R26 R27 R28 R29 R30 R31 R32 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 A45 A46 A47 A48 A49 A50 A51 A52 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.69178 2.69118 2.66318 2.79162 2.65483 2.79489 2.64877 1.88445 2.76346 2.69171 2.66577 2.69307 2.67239 2.64868 2.64374 2.69117 2.66933 2.06535 2.69920 2.67073 2.06928 2.67626 2.06628 2.68658 2.06971 2.06972 2.07877 2.08196 2.08931 2.08155 2.09284 2.07976 1.82954 2.05857 2.05657 1.86925 1.84632 2.34349 2.09334 1.86070 2.35225 2.07024 1.94899 2.20747 2.12669 1.93923 2.17971 2.16425 2.24462 1.98123 2.05501 2.08476 2.13665 2.06173 2.03662 2.15244 2.09155 2.06156 2.10661 2.11475 2.07056 2.10947 2.10315 2.03190 2.12270 2.12858 2.11523 2.08650 2.08145 2.11420 2.08207 2.08692 1.83321 1.92993 1.92680 1.93093 1.92600 1.91579 1.93906 1.92600 1.82726 1.91960 1.93303 1.91716 -0.00225 -3.13527 0.00172 -3.14151 -0.56017 2.65722 -3.07788 1.12173 -1.00177 2.35270 -0.86629 1.10140 -1.03256 -3.09446 0.00652 -3.11084 -0.00077 3.14150 3.13083 -0.01009 0.00191 3.13539 -3.13142 0.00206 -3.12354 0.00725 0.00695 3.13775 -0.00061 -3.14058 3.14044 0.00046 3.14045 0.00120 -0.00040 -3.13965 0.05083 3.11389 -3.08138 -0.01832 -3.14009 -0.00029 -0.00033 3.13947 -0.01642 3.10082 -3.09111 0.02614 3.06788 0.00083 -0.06338 -3.13043 0.03695 -3.07967 3.09882 -0.01780 0.00026 -3.14026 3.13952 -0.00100 0.00017 3.14075 -3.13963 0.00095 -0.00014 -3.14072 3.14038 -0.00019 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00000 0.00003 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-0.00008 0.00005 0.00014 -0.00004 0.00009 -0.00009 0.00001 -0.00005 0.00007 0.00001 0.00009 0.00007 -0.00001 -0.00003 -0.00011 -0.00009 0.00003 0.00005 -0.00036 -0.00012 -0.00016 0.00009 -0.00002 0.00000 0.00000 0.00002 0.00013 0.00014 -0.00009 -0.00007 -0.00002 -0.00006 0.00003 0.00000 0.00003 0.00001 0.00008 0.00006 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00001 -0.00003 -0.00003 0.00000 -0.00005 -0.00001 0.00002 -0.00004 -0.00002 -0.00010 -0.00003 -0.00006 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00004 0.00015 -0.00005 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00009 -0.00005 -0.00002 0.00000 0.00000 0.00000 0.00007 -0.00008 0.00001 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00001 -0.00002 -0.00001 -0.00005 0.00005 0.00000 0.00002 -0.00001 -0.00003 -0.00003 0.00007 -0.00003 0.00005 -0.00002 0.00123 0.00103 0.00003 0.00001 0.00004 -0.00042 -0.00050 -0.00010 -0.00012 -0.00010 0.00003 -0.00002 0.00018 0.00007 0.00010 -0.00001 -0.00016 -0.00007 -0.00009 0.00000 0.00004 0.00005 -0.00004 -0.00003 -0.00014 -0.00007 -0.00005 0.00001 0.00010 0.00005 -0.00002 -0.00007 -0.00006 0.00015 -0.00016 0.00004 0.00010 0.00006 0.00002 -0.00002 0.00010 0.00014 -0.00008 -0.00004 -0.00004 0.00004 -0.00004 0.00003 0.00012 0.00008 0.00005 0.00000 -0.00001 -0.00003 0.00004 0.00001 -0.00005 0.00000 -0.00001 0.00004 0.00005 -0.00001 0.00007 0.00002 -0.00007 -0.00010 -0.00015 -0.00012 0.00004 0.00020 0.00000 -0.00002 0.00003 0.00008 -0.00002 0.00004 0.00000 0.00004 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00008 0.00034 -0.00023 0.00011 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00004 0.00004 0.00000 -0.00002 0.00003 -0.00001 0.00022 -0.00014 -0.00006 -0.00003 0.00001 0.00002 0.00015 -0.00017 0.00002 0.00003 -0.00008 0.00005 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00007 0.00001 0.00001 0.00000 -0.00008 -0.00008 -0.00007 -0.00005 0.00007 0.00004 0.00009 -0.00001 0.00008 0.00004 -0.00001 0.00302 0.00259 0.00007 0.00003 0.00007 -0.00112 -0.00115 -0.00022 -0.00020 -0.00024 -0.00023 -0.00029 0.00004 0.00005 0.00002 0.00004 -0.00002 -0.00010 0.00000 -0.00009 0.00005 0.00000 0.00003 -0.00002 -0.00005 0.00000 -0.00006 -0.00001 -0.00001 -0.00004 0.00001 -0.00002 -0.00042 0.00003 -0.00032 0.00013 0.00008 0.00006 0.00002 0.00000 0.00022 0.00028 -0.00017 -0.00011 -0.00006 -0.00002 -0.00001 0.00003 0.00015 0.00009 0.00012 0.00006 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 2.69171 2.69108 2.66303 2.79150 2.65487 2.79508 2.64877 1.88443 2.76349 2.69178 2.66575 2.69311 2.67239 2.64872 2.64375 2.69120 2.66932 2.06535 2.69918 2.67073 2.06928 2.67625 2.06629 2.68659 2.06972 2.06972 2.07877 2.08196 2.08931 2.08157 2.09283 2.07975 1.82962 2.05891 2.05634 1.86936 1.84630 2.34347 2.09337 1.86069 2.35227 2.07023 1.94895 2.20751 2.12669 1.93921 2.17974 2.16423 2.24484 1.98110 2.05495 2.08473 2.13666 2.06175 2.03677 2.15226 2.09157 2.06159 2.10654 2.11480 2.07058 2.10946 2.10315 2.03192 2.12267 2.12859 2.11523 2.08652 2.08144 2.11419 2.08209 2.08691 1.83320 1.93000 1.92681 1.93094 1.92600 1.91571 1.93898 1.92593 1.82721 1.91967 1.93308 1.91724 -0.00227 -3.13519 0.00176 -3.14151 -0.55715 2.65980 -3.07781 1.12176 -1.00170 2.35159 -0.86743 1.10118 -1.03276 -3.09470 0.00629 -3.11113 -0.00073 3.14155 3.13085 -0.01005 0.00190 3.13529 -3.13143 0.00197 -3.12350 0.00725 0.00698 3.13773 -0.00066 -3.14058 3.14037 0.00045 3.14044 0.00116 -0.00040 -3.13967 0.05041 3.11392 -3.08170 -0.01819 -3.14001 -0.00023 -0.00031 3.13947 -0.01620 3.10111 -3.09128 0.02602 3.06782 0.00082 -0.06339 -3.13040 0.03710 -3.07958 3.09895 -0.01774 0.00025 -3.14027 3.13954 -0.00099 0.00015 3.14074 -3.13963 0.00097 -0.00013 -3.14072 3.14040 -0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.006855 0.001138 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.323204e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 9 10 10 11 13 13 14 14 15 15 16 17 17 17 18 18 18 7 8 9 17 11 18 12 24 6 7 10 8 13 9 14 12 11 19 12 15 20 16 21 16 22 23 25 26 27 28 29 30 1.4244 1.4241 1.4093 1.4773 1.4049 1.479 1.4017 0.9972 1.4624 1.4244 1.4107 1.4251 1.4142 1.4016 1.399 1.4241 1.4126 1.0929 1.4284 1.4133 1.095 1.4162 1.0934 1.4217 1.0952 1.0952 1.1 1.1017 1.1056 1.1015 1.1075 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 7 9 11 12 6 6 7 5 5 8 1 1 5 1 1 6 2 2 7 5 5 11 3 3 10 4 4 9 6 6 15 8 8 16 13 13 16 14 14 15 2 2 2 25 25 26 3 3 3 28 28 29 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 17 18 24 7 10 10 8 13 13 5 9 9 6 14 14 7 12 12 11 19 19 10 12 12 9 11 11 15 20 20 16 21 21 16 22 22 15 23 23 25 26 27 26 27 27 28 29 30 29 30 30 104.8251 117.9473 117.8328 107.1001 105.7861 134.272 119.9396 106.6101 134.7741 118.6157 111.6688 126.4788 121.8505 111.1097 124.888 124.0022 128.6071 113.5164 117.7433 119.4479 122.421 118.1283 116.6895 123.3255 119.8372 118.1186 120.7 121.1665 118.6345 120.8637 120.5017 116.4194 121.6217 121.9587 121.1936 119.5479 119.2585 121.1345 119.2936 119.5719 105.0349 110.5771 110.3973 110.6343 110.3518 109.7664 111.1002 110.3519 104.6945 109.9848 110.7546 109.845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 8 8 7 7 17 17 9 9 9 18 18 11 11 11 24 24 7 7 10 10 6 6 10 10 6 6 7 7 5 5 13 13 5 5 8 8 1 1 5 5 1 1 6 6 2 2 7 7 5 5 19 19 3 3 10 10 6 6 20 20 8 8 21 21 13 13 22 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 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 13 13 13 13 14 14 14 14 15 15 15 7 7 8 8 9 9 17 17 17 11 11 18 18 18 12 12 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 13 13 13 13 9 9 9 9 14 14 14 14 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 5 9 6 14 7 12 25 26 27 10 12 28 29 30 9 11 8 13 8 13 1 9 1 9 11 19 11 19 1 14 1 14 15 20 15 20 2 12 2 12 16 21 16 21 4 11 4 11 3 12 3 12 4 9 4 9 16 22 16 22 15 23 15 23 14 23 14 -0.129 -179.6379 0.0987 -179.995 -32.0954 152.2473 -176.3496 64.2705 -57.3974 134.8 -49.6345 63.1056 -59.1611 -177.2992 0.3736 -178.2382 -0.0442 179.9947 179.3833 -0.5779 0.1096 179.6447 -179.4173 0.1178 -178.9659 0.4156 0.3983 179.7798 -0.0348 -179.9421 179.9338 0.0265 179.9344 0.0687 -0.0232 -179.8889 2.9124 178.4129 -176.5503 -1.0498 -179.9138 -0.0164 -0.0192 179.8782 -0.941 177.6641 -177.1075 1.4976 175.7766 0.0478 -3.6314 -179.3602 2.1172 -176.452 177.5495 -1.0197 0.015 -179.9236 179.8812 -0.0574 0.0097 179.9515 -179.8873 0.0545 -0.0083 -179.9499 179.9306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 232.1473999999999 AuxInfo=1/0/N:18,17,15,16,13,14,10,6,5,8,11,12,7,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30OOOOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s2s7;s5;s3s10;s4s9s11;s6;s8;s13;s14s15;s2;s3;s10;s13;s14;s15;s16;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.906032 0.000000 5.460612 4.804090 0.000000 4.826771 2.780623 2.755303 0.000000 2.261485 3.704049 3.659299 4.165477 0.000000 2.261529 4.642371 4.989868 5.550701 1.425704 0.000000 1.362021 2.411531 4.108273 3.629630 1.391398 2.249740 0.000000 1.362085 4.225740 5.879862 5.819648 2.249737 1.391426 2.192106 0.000000 2.449634 1.363977 3.677036 2.385195 2.460622 3.599648 1.393955 3.543513 0.000000 3.570917 4.207198 2.381242 3.675175 1.407065 2.623084 2.403547 3.648606 2.843254 0.000000 4.096932 3.687178 1.364789 2.386922 2.417292 3.816890 2.743485 4.576301 2.434720 1.401369 0.000000 3.667765 2.410646 2.393478 1.366401 2.799161 4.187675 2.373603 4.533246 1.397768 2.435543 1.396667 0.000000 3.570931 6.048337 5.780781 6.779163 2.623072 1.407027 3.648574 2.403530 4.972595 3.437430 4.795935 5.414973 0.000000 2.449718 5.334405 7.252806 7.169085 3.599685 2.460696 3.543532 1.393984 4.841646 4.972668 5.963166 5.907557 2.843307 0.000000 4.097181 6.871387 7.160090 7.967163 3.817107 2.417502 4.576503 2.743670 5.963336 4.796154 6.120252 6.602855 1.401561 2.434885 0.000000 3.667879 6.571888 7.788229 8.130485 4.187732 2.799229 4.533291 2.373646 5.907579 5.415056 6.602702 6.804612 2.435599 1.397822 1.396709 0.000000 3.068761 1.425443 5.789364 3.826410 4.323895 5.020775 3.010261 4.367376 2.378170 5.014041 4.652132 3.473352 6.390625 5.269735 7.042642 6.568511 0.000000 6.237044 5.520911 1.425164 3.376346 4.458221 5.718431 4.921108 6.628426 4.475169 3.215254 2.378247 3.229286 6.423237 7.973745 7.791773 8.464038 6.265245 0.000000 4.433298 5.293526 2.624191 4.550717 2.172349 2.980928 3.396617 4.236030 3.929565 1.086353 2.165917 3.419601 3.350634 5.439924 4.751843 5.619795 6.072085 3.292542 0.000000 4.437310 6.645107 5.528721 6.957505 2.987691 2.176431 4.241947 3.398937 5.446514 3.358576 4.759604 5.627281 1.085958 3.929141 2.161222 3.416403 7.091745 6.100986 2.930579 0.000000 2.763077 5.432045 8.003720 7.588638 4.413154 3.440642 4.056750 2.171009 5.206966 5.816801 6.671172 6.416463 3.926752 1.083478 3.423110 2.171726 5.190642 8.730723 6.386637 5.012611 0.000000 5.183624 7.939756 7.884044 8.913692 4.748276 3.403117 5.615418 3.830644 6.991591 5.574880 6.946241 7.547429 2.154655 3.412699 1.087007 2.151980 8.115823 8.464529 5.353999 2.480293 4.314246 0.000000 4.581431 7.479609 8.874906 9.171727 5.272234 3.886394 5.554170 3.366519 6.908595 6.500403 7.688290 7.858772 3.413672 2.150759 2.150644 1.087250 7.381233 9.537983 6.676701 4.303583 2.499058 2.467441 0.000000 4.772997 2.254006 3.714477 0.973063 4.574978 5.877071 3.756823 5.919381 2.376147 4.346491 3.186252 1.911651 7.190600 7.201623 8.281081 8.283115 3.243432 4.292848 5.307751 7.495472 7.485803 9.278907 9.283351 0.000000 4.099291 2.047912 6.489840 4.204515 5.377769 6.105793 4.055237 5.412843 3.249835 5.982090 5.462312 4.176334 7.479355 6.241155 8.107230 7.572569 1.093752 6.914956 7.049722 8.180614 6.050997 9.183148 8.339032 3.432885 0.000000 2.597629 2.075581 6.452838 4.722938 4.355698 4.751283 3.031596 3.837878 2.861305 5.305931 5.206755 4.158137 6.069389 4.518924 6.525081 5.872345 1.093502 7.007105 6.331672 6.894463 4.282065 7.600287 6.594126 4.197394 1.771872 0.000000 3.309983 2.092250 5.525853 3.820486 4.213405 4.939574 3.096256 4.450367 2.557876 4.795350 4.452584 3.426029 6.246477 5.395760 6.954106 6.592530 1.095411 5.773620 5.793433 6.874483 5.430933 7.990948 7.430922 3.399765 1.774870 1.796791 0.000000 6.207940 5.118927 2.081185 2.947879 4.739808 6.041895 4.925710 6.771099 4.269018 3.701765 2.684211 3.072410 6.895623 8.117918 8.214145 8.743321 5.728470 1.094596 4.022030 6.712225 8.776091 8.962345 9.808014 3.749657 6.266507 6.570064 5.168370 0.000000 6.166372 5.913606 2.079080 4.158127 4.262225 5.353801 4.937406 6.365301 4.770105 3.058740 2.690893 3.719028 5.887485 7.642084 7.232059 7.995729 6.517423 1.094682 2.908263 5.481850 8.461925 7.826716 9.045306 5.030533 7.267153 7.154490 5.920943 1.794020 0.000000 7.271497 6.448727 2.050388 4.061440 5.433959 6.676733 5.938940 7.642816 5.446185 4.116845 3.283200 4.128176 7.296303 8.987459 8.682821 9.427536 7.253206 1.093394 4.034222 6.872436 9.767055 9.296782 10.501301 4.989509 7.842219 8.031632 6.788600 1.777005 1.777188 0.000000 0.7296998 0.3016144 0.2204482 -9.96760 -9.96187 -9.96148 -9.95717 -9.95019 -9.93506 -9.91460 -9.91305 -9.91113 -9.91049 -9.90825 -9.90790 -9.90454 -1.05411 -1.00989 -0.98750 -0.96935 -0.79878 -0.79122 -0.72917 -0.70720 -0.68700 -0.67333 -0.64574 -0.63377 -0.59982 -0.57409 -0.54402 -0.54069 -0.51091 -0.49040 -0.48865 -0.46031 -0.45028 -0.44584 -0.44057 -0.41738 -0.41083 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1.095248 7.464423 10.100400 6.739215 4.355763 2.531014 2.497500 0.000000 4.837653 2.051056 3.889934 0.997206 4.603465 5.940983 3.778182 6.008002 2.385388 4.402071 3.260879 1.944503 7.251739 7.304010 8.362001 8.385727 3.365111 3.895697 5.363270 7.538463 7.601345 9.363462 9.398453 0.000000 4.056376 2.058029 6.863407 4.414668 5.503571 6.221715 4.100465 5.467543 3.345111 6.185164 5.719423 4.380720 7.618249 6.284881 8.233321 7.659906 1.100038 7.108646 7.275099 8.341233 6.054303 9.327173 8.423250 3.570418 0.000000 2.434595 2.130762 6.593189 4.753183 4.335714 4.747417 2.934784 3.802576 2.806111 5.329074 5.267908 4.179614 6.097266 4.518416 6.570183 5.909651 1.101723 7.170774 6.377389 6.928017 4.277073 7.663047 6.649522 4.171130 1.810540 0.000000 3.145326 2.131474 6.220808 4.299893 4.472037 5.104019 3.189075 4.425590 2.756709 5.230713 4.986750 3.873835 6.446273 5.287137 7.069242 6.579470 1.105617 6.478596 6.268215 7.155335 5.197528 8.138254 7.379598 3.746365 1.810644 1.805564 0.000000 6.590837 4.805188 2.138623 2.254536 5.177024 6.619312 5.200433 7.302778 4.246651 4.147000 2.802279 2.874127 7.568405 8.698380 8.921503 9.416544 6.101310 1.101511 4.575551 7.405678 9.314793 9.720013 10.506347 3.137038 6.534175 6.837729 6.129993 0.000000 6.507802 5.419950 2.133832 3.382715 4.815682 6.117158 5.155687 6.968670 4.564649 3.702988 2.765834 3.348272 6.871925 8.312043 8.224643 8.856413 6.512761 1.107483 3.887345 6.591040 9.030605 8.927254 9.930584 4.249157 7.138237 7.187056 6.273678 1.809338 0.000000 7.526905 6.307789 2.055345 3.877129 5.660867 6.986471 6.108681 7.949872 5.471565 4.353383 3.338675 4.075688 7.646761 9.317656 9.054113 9.796027 7.602814 1.100563 4.335542 7.227881 10.085300 9.693274 10.885217 4.837478 8.160730 8.225692 7.576476 1.812112 1.807015 0.000000 0.7280718 0.2850684 0.2075787 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7838 LenP2D= 25937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.97D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -840.235413621368 -840.283474186343 -0.048060564975 -840.421531742642 -0.138057556299 -840.450589567271 -0.029057824629 -840.467523858980 -0.016934291709 -840.469673894163 -0.002150035183 -840.469707541755 -0.000033647591 -840.469717728305 -0.000010186550 -840.469652148576 0.000065579728 -840.469652058113 0.000000090463 -840.469652398009 -0.000000339896 -840.469652446611 -0.000000048602 -840.469652454498 -0.000000007887 -840.469652454881 -0.000000000383 -840.469652454933 -0.000000000052 -840.469652454925 0.000000000008 -840.469652455 16 8.379672220550e+02 -4.538662096406e+03 1.572751108903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.59420630e-01 -3.88454741e-01 -1.30638095e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001636300 -0.056673718 0.000565206 -0.031357342 -0.012926020 0.022705260 -0.019126878 0.015939203 0.027894734 -0.023825873 0.011250476 -0.001143790 -0.021218053 0.023774131 0.000715367 0.014365166 0.027008039 -0.000558306 -0.022226675 0.001345596 0.001730269 0.033358801 -0.003485926 -0.001459016 0.027891284 0.016807240 -0.002281146 0.007590209 0.000789921 -0.000629014 0.023193525 0.012248421 -0.004106113 -0.001228990 -0.014656498 0.001622283 -0.002648716 0.005424310 -0.000052431 -0.002872087 -0.006163585 -0.000026326 -0.002130840 0.015653408 -0.000191555 0.011925460 -0.009824578 -0.000517436 0.007777638 -0.017594242 -0.016135197 -0.008275381 0.003334686 -0.013274723 -0.002665456 0.005576699 0.000500435 -0.002157925 0.006019117 0.000159848 0.000998692 -0.006825131 0.000197802 0.003791631 0.004122646 -0.000207942 0.005382043 -0.001587911 -0.000200284 -0.001949475 -0.019776198 0.001496168 -0.004442566 -0.004324687 0.002077201 0.007799157 -0.000077418 -0.001523475 0.000876587 0.004030632 -0.006856079 -0.003199588 -0.006006938 -0.006418445 0.006081113 0.003655686 -0.007749753 -0.003341761 0.002942640 0.003666455 0.056673718 0.012929737 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -840.495153163335 -840.495158875610 -0.000005712275 -840.495158822012 0.000000053597 -840.495158923833 -0.000000101821 -840.495158929915 -0.000000006082 -840.495158931766 -0.000000001850 -840.495158931851 -0.000000000085 -840.495158931864 -0.000000000013 -840.495158932 8 8.365610045088e+02 -4.487757142117e+03 1.548360029036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826697 -18.810270 -18.794302 -18.776889 -9.976429 -9.972543 -9.968828 -9.966543 -9.963449 -9.956237 -9.931596 -9.922791 -9.921727 -9.916494 -9.914577 -9.914054 -9.909945 -9.907907 -1.012817 -0.990819 -0.964583 -0.946959 -0.789754 -0.781735 -0.718212 -0.697835 -0.680982 -0.667066 -0.640549 -0.621931 -0.592412 -0.560498 -0.540052 -0.534578 -0.501949 -0.481989 -0.477598 -0.454368 -0.440132 -0.435601 -0.425428 -0.404216 -0.403096 -0.401237 -0.396365 -0.394143 -0.380292 -0.373884 -0.364446 -0.352808 -0.338557 -0.327163 -0.324547 -0.316884 -0.311616 -0.301808 -0.300115 -0.286094 -0.277246 -0.245053 -0.228340 -0.222614 -0.187301 -0.180866 -0.062708 -0.035148 -0.023967 -0.000648 0.001858 0.048538 0.062378 0.080380 0.086736 0.092970 0.101404 0.113690 0.120591 0.127879 0.134940 0.135908 0.142676 0.151631 0.165244 0.165430 0.173779 0.176831 0.183908 0.191175 0.195959 0.206937 0.211980 0.217165 0.229711 0.235992 0.239258 0.244055 0.258774 0.261613 0.266556 0.270838 0.281472 0.291667 0.296855 0.299566 0.309806 0.317264 0.323309 0.327341 0.334533 0.344537 0.353849 0.359162 0.363970 0.377143 0.382264 0.388830 0.395696 0.402864 0.405554 0.412188 0.420709 0.431721 0.436087 0.446052 0.448863 0.460402 0.470064 0.483332 0.488825 0.513727 0.524564 0.552429 0.566216 0.575301 0.585492 0.597532 0.608756 0.615198 0.630288 0.645607 0.678558 0.688143 0.701506 0.732776 0.743590 0.758725 0.771485 0.778904 0.812989 0.837704 0.838222 0.857695 0.865106 0.888602 0.891355 0.915126 0.921281 0.949903 0.968356 0.977257 0.994364 0.994957 1.034155 1.034603 1.059695 1.066619 1.084317 1.101200 1.104573 1.118690 1.136828 1.137441 1.145366 1.177522 1.193570 1.201020 1.211475 1.237710 1.273973 1.301614 1.371052 1.455346 1.716037 1.742954 1.766698 1.828792 22.234933 22.439878 22.503804 22.529407 22.533672 22.564452 22.566365 22.592891 22.635168 22.668027 22.707012 22.716765 22.768840 22.816053 41.517860 41.533718 41.543797 41.580264 29.116007 29.117437 29.116836 29.117286 15.954388 15.954992 15.952664 15.953377 15.956306 15.958532 15.958488 15.952289 15.951816 15.954643 15.955115 15.956552 15.956236 15.953796 2.458856 2.460689 2.626999 2.604433 1.668062 1.586651 1.705941 1.761864 1.737698 1.764874 1.692219 1.696640 1.599800 1.741878 1.655246 1.590799 1.662701 1.621290 1.672047 1.639167 1.532578 1.645494 1.231072 1.355749 1.384072 1.332013 1.338154 1.296403 1.433484 1.379746 1.538748 1.421801 1.866411 1.508033 2.181725 1.318752 1.804106 1.634416 1.848218 1.887134 1.869319 1.846094 1.559384 1.590114 1.868186 1.824682 1.527441 1.585745 1.842579 1.873502 1.957255 2.024420 2.104269 1.885546 1.726235 1.877939 1.275350 1.480261 1.498495 1.199245 1.816522 1.545358 1.453601 1.619607 1.525091 2.176966 1.489321 1.362164 1.201666 1.111813 2.709756 1.540736 1.289086 1.151814 1.846042 1.373116 1.427267 1.350110 1.479973 1.452399 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PT3017.300S 2017-09-12T18:48:27.000+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 24 25 26 27 28 29 30 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.234622 -0.291240 -0.262901 -0.385706 0.321473 0.174160 0.062055 0.171893 0.112282 -0.611820 0.312692 -0.067924 -0.399569 -0.363385 -0.243078 -0.218517 -0.532934 -0.530898 0.266131 0.244105 0.256690 0.230790 0.234231 0.373395 0.236686 0.256039 0.216100 0.228012 0.210664 0.235194 0.00000 -9.97254 -9.96883 -9.96654 -9.96345 -9.95624 -9.93160 -9.92279 -9.92173 -9.91649 -9.91458 -9.91405 -9.90994 -9.90791 -1.01282 -0.99082 -0.96458 -0.94696 -0.78975 -0.78174 -0.71821 -0.69783 -0.68098 -0.66707 -0.64055 -0.62193 -0.59241 -0.56050 -0.54005 -0.53458 -0.50195 -0.48199 -0.47760 -0.45437 -0.44013 -0.43560 -0.42543 -0.40422 -0.40310 -0.40124 -0.39637 -0.39414 -0.38029 -0.37388 -0.36445 -0.35281 -0.33856 -0.32716 -0.32455 -0.31688 -0.31162 -0.30181 -0.30012 -0.28609 -0.27725 -0.24505 -0.22834 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13237 0.85928 0.95035 0.91490 0.96901 1.17485 1.27569 0.19615 0.35106 0.46660 1.13228 0.85947 0.93543 0.91046 1.19303 0.97211 1.27133 0.41510 0.19276 0.45480 1.13232 0.85941 0.94216 0.90900 1.05964 1.17338 1.19505 0.23018 0.37885 0.40847 1.13229 0.85945 0.94628 0.90500 1.06524 1.08165 1.30971 0.33441 0.27711 0.52797 1.17425 0.81382 0.74610 0.44068 0.91092 0.90377 0.82933 -0.11394 -0.26686 0.23373 1.17428 0.81383 0.75063 0.42178 0.91118 0.91291 0.80980 -0.10631 -0.10260 0.23195 1.17430 0.81379 0.75669 0.37063 0.82899 0.86662 0.88021 -0.03742 0.02009 0.22663 1.17441 0.81376 0.77079 0.34198 0.85666 0.84918 0.83977 -0.08820 0.05529 0.20550 1.17427 0.81394 0.75302 0.33976 0.92500 0.76999 0.88940 0.02310 -0.04504 0.23544 1.17429 0.81403 0.74205 0.58065 0.89583 0.94450 0.79972 0.21041 0.19084 0.24437 1.17438 0.81398 0.76329 0.33318 0.86983 0.83317 0.84645 -0.08811 -0.02369 0.21828 1.17434 0.81393 0.76096 0.36922 0.76733 0.93027 0.86051 0.02919 0.09383 0.21803 1.17437 0.81405 0.74922 0.56032 0.91198 0.93783 0.76550 0.05410 0.17673 0.24034 1.17432 0.81413 0.74780 0.54876 0.90299 0.94705 0.78608 0.04401 0.14203 0.24868 1.17440 0.81415 0.75338 0.52569 0.92051 0.91934 0.76591 0.06037 0.05188 0.25175 1.17442 0.81417 0.75474 0.53383 0.93426 0.90494 0.76071 0.13118 -0.03699 0.25001 1.17438 0.81431 0.75087 0.68834 0.91122 0.80240 0.91218 0.16210 0.12070 0.16929 1.17437 0.81432 0.74840 0.69156 0.78581 0.98871 0.85353 0.11528 0.20608 0.14562 0.51049 0.22309 0.51505 0.24269 0.51206 0.23669 0.51548 0.25854 0.51524 0.25550 0.46726 0.14566 0.51346 0.25365 0.51050 0.22997 0.51168 0.26289 0.50872 0.22368 0.51284 0.27821 0.51427 0.25648 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 28 29 30 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.290260 -0.336778 -0.288460 -0.439106 0.328196 0.182552 0.099469 0.180857 0.121125 -0.596705 0.259242 -0.017624 -0.384449 -0.355862 -0.237387 -0.221259 -0.505784 -0.523669 0.266416 0.242259 0.251251 0.225981 0.229258 0.387082 0.232897 0.259528 0.225435 0.267596 0.208945 0.229254 0.00000 3.14078181e-01 -7.60711837e-01 -8.61502779e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7983 -1.9335 -2.1897 3.0283 -92.7852 -89.8734 -107.6309 4.0818 6.5141 0.7989 3.9779 6.8897 -10.8677 4.0818 6.5141 0.7989 30.8177 -45.6303 34.8420 -3.3594 -2.3866 -6.2805 -13.2976 -10.3258 -5.5110 8.5203 -4119.1511 -1631.5982 -176.6394 23.6313 -16.4245 133.5179 -14.2604 -88.4231 -41.3482 -926.5342 -858.4593 -339.7594 -46.1921 14.0618 15.7565 0 -840.4951589 7.757E-9 1.614E-5 2.9575072,5.1223602,-8.0798674,3.0347371,4.8430677,0.5939272 C01 [X(C14H12O4)] 0.3140782 -0.7607118 -0.8615028 @ 0.000007180 0.000027028 0.000004861 0.000016540 0.000017537 -0.000057196 -0.000010981 -0.000003969 0.000028797 -0.000015641 0.000015279 0.000001034 -0.000016591 0.000030297 -0.000000016 0.000015376 0.000029305 -0.000000275 0.000003347 -0.000025002 -0.000013402 -0.000013424 -0.000053666 -0.000004213 0.000001345 -0.000045361 0.000038001 0.000009274 -0.000015705 -0.000014542 0.000021197 0.000027861 -0.000010263 0.000001762 -0.000003561 0.000013426 -0.000000880 -0.000008896 -0.000001487 0.000001828 0.000010988 -0.000000521 -0.000001613 0.000005894 -0.000003441 0.000003800 -0.000012659 -0.000001077 -0.000031885 0.000018322 0.000052118 -0.000002037 0.000014037 -0.000018631 0.000000603 0.000004462 -0.000002242 0.000000373 0.000001027 -0.000005036 -0.000002669 -0.000007694 0.000000772 0.000004680 -0.000002906 -0.000004802 0.000002096 -0.000002824 -0.000002056 -0.000001058 -0.000007533 0.000002482 -0.000002330 -0.000002640 0.000008517 0.000006503 -0.000000202 -0.000001779 -0.000000548 -0.000003131 -0.000003987 -0.000002643 -0.000006217 -0.000000305 0.000004263 -0.000000838 -0.000006790 0.000002130 0.000000766 0.000002053 232.1473999999999 AuxInfo=1/0/N:18,17,15,16,13,14,10,6,5,8,11,12,7,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30OOOOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s2s7;s5;s3s10;s4s9s11;s6;s8;s13;s14s15;s2;s3;s10;s13;s14;s15;s16;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000178939 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:18,17,15,16,13,14,10,6,5,8,11,12,7,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30OOOOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s2s7;s5;s3s10;s4s9s11;s6;s8;s13;s14s15;s2;s3;s10;s13;s14;s15;s16;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18324.inp" -scrdir="/scratch/" chk=000178939-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 000178939 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000123 0.000035 0.073011 0.013354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.999336e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1262.3409703070 204 480 204 64 64 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 30 30 30 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 0 0 0 232.1473999999999 AuxInfo=1/0/N:18,17,15,16,13,14,10,6,5,8,11,12,7,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30OOOOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s2s7;s5;s3s10;s4s9s11;s6;s8;s13;s14s15;s2;s3;s10;s13;s14;s15;s16;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.128677 0.000000 5.628112 4.860995 0.000000 4.942128 2.647708 2.916298 0.000000 2.357162 3.812315 3.694796 4.217741 0.000000 2.349660 4.829641 5.037939 5.641309 1.462362 0.000000 1.424426 2.532929 4.218084 3.690858 1.424390 2.302329 0.000000 1.424110 4.477488 5.992570 5.943766 2.315365 1.425110 2.257247 0.000000 2.523387 1.409295 3.787522 2.423694 2.469920 3.648500 1.401621 3.625465 0.000000 3.678132 4.268500 2.398254 3.742840 1.410663 2.647367 2.454490 3.713751 2.868253 0.000000 4.230325 3.707953 1.404874 2.459505 2.438145 3.867367 2.816029 4.676010 2.484693 1.412549 0.000000 3.776616 2.369768 2.493746 1.401668 2.816758 4.245916 2.418882 4.633525 1.424105 2.458289 1.428355 0.000000 3.666680 6.237821 5.780830 6.860695 2.655456 1.414167 3.706427 2.441563 5.020975 3.443136 4.821703 5.461394 0.000000 2.502887 5.626325 7.360551 7.304249 3.667789 2.493603 3.615968 1.399007 4.939222 5.035648 6.064175 6.017671 2.885915 0.000000 4.189557 7.111061 7.179032 8.069956 3.864579 2.431629 4.647180 2.773996 6.034988 4.817262 6.166268 6.672408 1.413290 2.471613 0.000000 3.744721 6.856453 7.860160 8.260808 4.253993 2.827429 4.613069 2.392906 6.002905 5.465164 6.685854 6.905349 2.469786 1.416215 1.421675 0.000000 3.013878 1.477261 6.154501 4.031892 4.458854 5.142168 3.055923 4.420324 2.473824 5.225435 4.913765 3.681361 6.535749 5.309586 7.172089 6.655822 0.000000 6.546755 5.271558 1.478990 2.936775 4.818627 6.195984 5.134576 7.056716 4.442576 3.616854 2.470080 3.067283 6.988057 8.437014 8.374193 9.008763 6.530519 0.000000 4.556393 5.358847 2.576294 4.611250 2.199469 3.020026 3.461620 4.313230 3.960775 1.092935 2.155335 3.437153 3.366100 5.512498 4.778510 5.677214 6.305846 3.825122 0.000000 4.537348 6.793853 5.479829 7.014846 3.007470 2.188083 4.292844 3.444953 5.476522 3.342271 4.752844 5.647438 1.095015 3.980881 2.183445 3.461671 7.260292 6.698586 2.919996 0.000000 2.796922 5.752789 8.138638 7.738488 4.489126 3.483037 4.132508 2.181030 5.319784 5.893016 6.790563 6.544020 3.979273 1.093428 3.471661 2.200125 5.185754 9.155078 6.471231 5.074263 0.000000 5.284508 8.180956 7.886455 9.017419 4.801106 3.425842 5.693567 3.869087 7.067252 5.596385 6.987813 7.616986 2.173394 3.454131 1.095244 2.177790 8.263718 9.092762 5.378279 2.509218 4.367509 0.000000 4.659546 7.787681 8.953230 9.313929 5.346900 3.922528 5.642902 3.391769 7.017115 6.557719 7.780303 7.971385 3.454109 2.173270 2.181197 1.095248 7.464423 10.100400 6.739215 4.355763 2.531014 2.497500 0.000000 4.837653 2.051056 3.889934 0.997206 4.603464 5.940983 3.778182 6.008001 2.385389 4.402071 3.260878 1.944502 7.251739 7.304010 8.362001 8.385727 3.365111 3.895697 5.363270 7.538462 7.601345 9.363462 9.398453 0.000000 4.056376 2.058028 6.863408 4.414668 5.503571 6.221715 4.100465 5.467542 3.345112 6.185163 5.719422 4.380720 7.618249 6.284881 8.233320 7.659906 1.100038 7.108646 7.275099 8.341232 6.054303 9.327174 8.423250 3.570418 0.000000 2.434595 2.130762 6.593189 4.753183 4.335715 4.747417 2.934785 3.802577 2.806111 5.329074 5.267908 4.179614 6.097266 4.518416 6.570183 5.909652 1.101724 7.170775 6.377389 6.928017 4.277074 7.663048 6.649523 4.171130 1.810540 0.000000 3.145326 2.131475 6.220809 4.299893 4.472038 5.104019 3.189075 4.425591 2.756710 5.230713 4.986750 3.873835 6.446273 5.287137 7.069243 6.579470 1.105616 6.478597 6.268216 7.155335 5.197529 8.138255 7.379599 3.746365 1.810644 1.805564 0.000000 6.590836 4.805188 2.138623 2.254535 5.177024 6.619311 5.200433 7.302777 4.246650 4.146999 2.802278 2.874126 7.568405 8.698379 8.921503 9.416544 6.101309 1.101511 4.575551 7.405678 9.314792 9.720012 10.506347 3.137037 6.534175 6.837728 6.129992 0.000000 6.507802 5.419951 2.133833 3.382715 4.815682 6.117158 5.155687 6.968670 4.564650 3.702988 2.765834 3.348272 6.871926 8.312043 8.224643 8.856413 6.512761 1.107484 3.887346 6.591040 9.030606 8.927255 9.930584 4.249157 7.138237 7.187056 6.273678 1.809338 0.000000 7.526905 6.307790 2.055345 3.877129 5.660867 6.986470 6.108682 7.949872 5.471566 4.353383 3.338676 4.075688 7.646762 9.317656 9.054114 9.796028 7.602814 1.100564 4.335542 7.227881 10.085301 9.693274 10.885217 4.837478 8.160730 8.225693 7.576476 1.812113 1.807016 0.000000 C14H12O4 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 0 0 0 232.1473999999999 AuxInfo=1/0/N:18,17,15,16,13,14,10,6,5,8,11,12,7,9,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:30OOOOC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s2s7;s5;s3s10;s4s9s11;s6;s8;s13;s14s15;s2;s3;s10;s13;s14;s15;s16;s4;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7280718 0.2850684 0.2075787 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= 8778 NPrTT= 45564 LenC2= 7838 LenP2D= 25937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.97D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -840.279462135333 -840.304859636436 -0.025397501102 -840.441544058404 -0.136684421969 -840.472402218076 -0.030858159672 -840.492422099957 -0.020019881880 -840.495023232281 -0.002601132324 -840.495088653993 -0.000065421712 -840.495103754319 -0.000015100326 -840.495113228959 -0.000009474641 -840.495113194067 0.000000034892 -840.495113589993 -0.000000395926 -840.495113647668 -0.000000057675 -840.495113668694 -0.000000021026 -840.495113669373 -0.000000000679 -840.495113669512 -0.000000000139 -840.495113669514 -0.000000000002 -840.495113670 16 8.365613006374e+02 -4.487757730955e+03 1.548360346341e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940965. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.63D-15 1.08D-09 XBig12= 7.26D+02 1.91D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.63D-15 1.08D-09 XBig12= 1.45D+02 1.83D+00. 90 vectors produced by pass 2 Test12= 9.63D-15 1.08D-09 XBig12= 9.13D-01 8.18D-02. 90 vectors produced by pass 3 Test12= 9.63D-15 1.08D-09 XBig12= 3.47D-04 1.36D-03. 73 vectors produced by pass 4 Test12= 9.63D-15 1.08D-09 XBig12= 7.31D-08 2.37D-05. 14 vectors produced by pass 5 Test12= 9.63D-15 1.08D-09 XBig12= 8.75D-12 3.96D-07. 2 vectors produced by pass 6 Test12= 9.63D-15 1.08D-09 XBig12= 2.57D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 449 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.464 -2.761 182.254 1.671 -0.405 75.185 519.498 -7.858 381.984 13.162 -1.426 115.893 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1882.500S 2017-09-12T18:56:41.000+02:00 -18.82669 -18.81027 -18.79430 -18.77689 -9.97642 -9.97254 -9.96882 -9.96654 -9.96344 -9.95624 -9.93159 -9.92279 -9.92172 -9.91649 -9.91457 -9.91405 -9.90994 -9.90790 -1.01281 -0.99082 -0.96458 -0.94696 -0.78975 -0.78173 -0.71821 -0.69783 -0.68098 -0.66707 -0.64055 -0.62193 -0.59241 -0.56050 -0.54005 -0.53458 -0.50194 -0.48199 -0.47759 -0.45437 -0.44013 -0.43560 -0.42542 -0.40421 -0.40309 -0.40124 -0.39637 -0.39414 -0.38029 -0.37388 -0.36444 -0.35281 -0.33855 -0.32716 -0.32454 -0.31688 -0.31161 -0.30181 -0.30011 -0.28609 -0.27724 -0.24505 -0.22834 -0.22261 -0.18730 -0.18087 -0.06271 -0.03515 -0.02396 -0.00064 0.00186 0.04854 0.06239 0.08038 0.08676 0.09298 0.10142 0.11370 0.12059 0.12788 0.13494 0.13591 0.14268 0.15164 0.16525 0.16543 0.17378 0.17683 0.18391 0.19117 0.19596 0.20693 0.21199 0.21719 0.22971 0.23598 0.23925 0.24404 0.25878 0.26164 0.26659 0.27084 0.28144 0.29171 0.29687 0.29956 0.30981 0.31730 0.32333 0.32734 0.33454 0.34458 0.35385 0.35917 0.36394 0.37715 0.38226 0.38884 0.39569 0.40285 0.40556 0.41221 0.42077 0.43175 0.43610 0.44607 0.44886 0.46045 0.47012 0.48332 0.48882 0.51373 0.52458 0.55242 0.56621 0.57532 0.58550 0.59754 0.60875 0.61519 0.63027 0.64561 0.67857 0.68815 0.70150 0.73279 0.74357 0.75870 0.77148 0.77891 0.81298 0.83771 0.83822 0.85771 0.86511 0.88860 0.89136 0.91513 0.92129 0.94990 0.96835 0.97726 0.99439 0.99496 1.03415 1.03460 1.05969 1.06664 1.08431 1.10120 1.10458 1.11867 1.13682 1.13746 1.14533 1.17749 1.19357 1.20105 1.21147 1.23770 1.27399 1.30163 1.37104 1.45534 1.71604 1.74296 1.76670 1.82880 22.23494 22.43988 22.50380 22.52940 22.53368 22.56446 22.56637 22.59290 22.63517 22.66803 22.70702 22.71677 22.76885 22.81606 41.51786 41.53372 41.54380 41.58027 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 28 29 30 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.290271 -0.336792 -0.288418 -0.439087 0.328213 0.182531 0.099848 0.180954 0.120899 -0.596493 0.259117 -0.017810 -0.384474 -0.355946 -0.237375 -0.221276 -0.505787 -0.523680 0.266378 0.242263 0.251254 0.225969 0.229261 0.387079 0.232895 0.259524 0.225435 0.267585 0.208949 0.229256 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 16 17 18 O O O O C C C C C C C C C C C C C C -0.290271 -0.336792 -0.288418 -0.052009 0.328213 0.182531 0.099848 0.180954 0.120899 -0.330115 0.259117 -0.017810 -0.142212 -0.104692 -0.011407 0.007985 0.212067 0.182111 0.00000 3.21376277e-01 7.91149607e-01 8.30945341e-01 2.75464142e+02 -2.76074903e+00 1.82254447e+02 1.67079992e+00 -4.05201310e-01 7.51845300e+01 -7.3148 -0.0009 -0.0008 -0.0007 3.7719 8.2051 35.5697 59.0173 84.2182 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 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|A|A|A|A|A|A|A|A|A 35.5347 59.0027 84.2167 91.8957 109.2963 141.7441 158.2263 174.1268 182.8639 226.4733 256.5044 271.5224 302.4852 320.9594 348.8534 364.6022 385.3667 428.3167 438.0732 481.2940 519.6825 537.0473 553.9044 579.4736 596.1338 616.7839 658.1590 679.1953 723.6786 749.0776 750.5952 762.0316 781.3634 837.4398 859.2159 870.7051 872.3376 937.9647 958.4049 977.1367 986.8020 1011.8914 1064.8676 1088.6001 1115.1662 1118.1357 1138.2790 1152.5368 1159.4529 1162.9809 1167.5213 1197.6183 1208.4052 1262.3246 1272.1868 1326.6797 1397.5820 1415.7961 1421.6072 1434.6336 1441.0810 1454.7660 1457.7642 1461.0972 1464.1794 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