Gaussian 09 GINC-KIMIK2033 CBGUSER 000138500 EM64L-G09RevD.01 12-Jul-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 168.10519999999997 0 1 AuxInfo=1/0/N:7,4,11,12,8,9,5,10,6,13,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25OOO1CCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s1;s4;s6;s6;;s8s10;s9s10;s2s3s10;s4;s4;s5;s5;s7;s7;s7;s8;s9;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30146.inp" -scrdir="/scratch/" chk=000138500.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 000138500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 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 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 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 5 6 13 25 13 5 7 14 15 16 17 8 9 18 19 20 11 21 12 22 11 12 13 23 24 1.4467 1.3609 1.3613 0.9811 1.2354 1.5209 1.5181 1.0967 1.0966 1.0966 1.0966 1.395 1.3949 1.0946 1.0945 1.0946 1.3949 1.0866 1.395 1.0847 1.3948 1.3949 1.4544 1.0868 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 13 5 5 5 7 7 14 1 1 1 4 4 16 1 1 8 4 4 4 18 18 19 6 6 11 6 6 12 11 11 12 8 8 10 9 9 10 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 25 7 14 15 14 15 15 4 16 17 16 17 17 8 9 9 18 19 20 19 20 20 11 21 21 12 22 22 12 13 13 10 23 23 10 24 24 3 10 10 119.2497 111.832 111.8392 109.5848 109.5864 109.8487 109.9045 105.903 108.8626 109.5179 109.6406 109.2396 109.0045 110.5476 119.996 120.0069 119.997 111.0135 110.2718 111.0086 108.0634 108.3082 108.0677 120.0095 120.3127 119.6778 119.9927 123.3743 116.6329 120.0085 120.004 119.9875 119.9909 118.8684 121.1406 120.0014 117.6224 122.3763 122.0982 112.4797 125.422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 25 25 7 7 7 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 1 1 9 9 1 1 8 8 6 6 21 21 6 6 22 22 12 12 13 13 11 11 13 13 11 11 12 12 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 5 5 5 6 6 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 4 16 17 8 9 3 10 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 11 21 11 21 12 22 12 22 10 23 10 23 10 24 10 24 8 23 8 23 9 24 9 24 2 3 2 3 -179.1552 61.4679 -59.9913 179.9959 -0.0688 -0.0187 -179.9652 -179.3868 -59.8366 61.0529 -57.3247 62.2255 -176.885 58.4792 178.0294 -61.0811 60.2857 -179.9804 -60.2443 -61.625 58.109 177.845 -177.7627 -58.0288 61.7073 179.94 -0.038 0.0047 -179.9733 -179.94 -0.0369 -0.0047 179.8984 -0.0047 -179.9984 179.9734 -0.0202 0.0047 179.9806 -179.9047 0.0711 0.0047 179.9982 -179.9836 0.0099 -0.0047 -179.9794 179.9836 0.009 179.9376 -0.0068 -0.0507 -179.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4700 LenP2D= 16013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.75D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00485 0.00526 0.01069 0.01370 0.01912 0.02152 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02165 0.02201 0.02204 0.03749 0.04914 0.05413 0.05447 0.05544 0.05651 0.06001 0.08224 0.10750 0.12106 0.13304 0.13519 0.15238 0.16000 0.16000 0.16000 0.16024 0.16037 0.16219 0.20855 0.21990 0.22251 0.22369 0.23055 0.24198 0.24851 0.25000 0.25260 0.29291 0.30098 0.30863 0.32164 0.34056 0.34064 0.34130 0.34226 0.34287 0.34301 0.34321 0.35151 0.35196 0.35234 0.35824 0.39123 0.42211 0.42882 0.44810 0.45766 0.46679 0.47442 0.50779 0.51832 0.55874 0.84781 RFO step: Lambda=-5.57365819D-07. 1 2 0.00065433 0.00000031 0.00000033 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.79554 2.63585 2.66408 1.87921 2.37611 2.89110 2.91793 2.08947 2.08944 2.09732 2.09728 2.68633 2.68497 2.09047 2.08617 2.09050 2.64671 2.06696 2.66069 2.06596 2.69067 2.67871 2.79392 2.06872 2.06662 2.06832 1.88760 1.94826 1.89848 1.89889 1.92493 1.92495 1.86618 1.86655 1.90958 1.90954 1.93935 1.93965 1.89876 2.01121 2.17300 2.09897 1.94549 1.93054 1.94567 1.87853 1.88228 1.87845 2.09126 2.06859 2.12333 2.08423 2.11260 2.08636 2.08298 2.06693 2.13328 2.10250 2.11103 2.06965 2.10644 2.09950 2.07725 2.11118 1.96900 2.20300 -3.13984 1.04122 -1.03738 3.14081 -0.00092 0.00057 3.14098 -3.13851 -1.05550 1.06154 -1.01055 1.07246 -3.09368 1.01642 3.09942 -1.06672 1.05314 -3.14065 -1.05126 -1.05950 1.02989 3.11929 -3.11687 -1.02748 1.06191 3.14149 -0.00007 0.00003 -3.14152 -3.14153 0.00000 -0.00009 3.14144 0.00005 -3.14156 -3.14158 0.00000 0.00007 -3.14156 -3.14146 0.00009 -0.00007 3.14154 3.14147 -0.00011 0.00001 -3.14154 -3.14153 0.00011 -3.14086 -0.00052 0.00068 3.14101 0.00004 -0.00020 0.00013 -0.00006 -0.00006 0.00005 0.00008 0.00004 0.00005 -0.00002 -0.00001 0.00003 0.00009 0.00003 0.00005 0.00003 0.00011 0.00003 0.00017 0.00007 -0.00001 0.00011 0.00017 0.00003 0.00001 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00001 -0.00003 -0.00005 0.00003 0.00007 -0.00001 -0.00006 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00005 -0.00009 0.00002 0.00009 -0.00011 -0.00005 0.00002 0.00004 0.00005 -0.00011 0.00006 0.00000 -0.00009 0.00009 0.00010 -0.00008 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 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 -0.00004 0.00004 -0.00004 0.00004 -0.00046 -0.00028 -0.00026 -0.00019 0.00001 0.00006 0.00009 0.00008 0.00007 0.00000 0.00001 -0.00002 0.00015 0.00003 -0.00001 0.00003 0.00025 0.00006 0.00028 0.00011 -0.00001 0.00024 0.00028 0.00001 -0.00002 0.00006 0.00011 -0.00016 0.00017 0.00015 0.00005 0.00005 -0.00026 -0.00016 0.00001 -0.00001 -0.00003 -0.00005 0.00024 0.00017 -0.00006 -0.00012 0.00012 -0.00011 0.00012 -0.00004 -0.00006 -0.00004 0.00006 0.00022 -0.00028 0.00007 0.00024 -0.00031 -0.00015 0.00004 0.00011 0.00013 -0.00036 0.00024 0.00001 -0.00034 0.00033 0.00031 -0.00007 -0.00024 0.00016 0.00028 -0.00001 0.00009 0.00014 -0.00046 0.00051 -0.00007 -0.00017 0.00008 0.00001 -0.00009 0.00016 -0.00012 -0.00023 0.00002 0.00005 0.00000 -0.00004 -0.00010 -0.00015 -0.00019 0.00016 0.00011 0.00007 0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00004 0.00005 0.00003 0.00000 0.00002 -0.00001 -0.00004 0.00001 -0.00005 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00004 -0.00001 -0.00051 0.00051 -0.00052 0.00051 0.00052 -0.00020 0.00042 0.00002 -0.00016 0.00008 0.00015 0.00004 0.00005 -0.00010 -0.00008 0.00001 0.00003 0.00003 0.00013 0.00003 0.00000 0.00001 0.00011 0.00007 -0.00009 -0.00002 0.00017 0.00005 0.00005 0.00014 0.00021 0.00035 -0.00002 -0.00012 -0.00008 -0.00004 -0.00012 0.00039 0.00000 0.00019 -0.00027 -0.00040 0.00010 0.00022 -0.00003 -0.00019 -0.00006 0.00024 -0.00010 -0.00002 -0.00005 0.00000 0.00009 0.00022 -0.00031 0.00009 0.00045 -0.00055 -0.00010 0.00007 0.00003 0.00009 -0.00039 0.00030 0.00002 -0.00038 0.00036 0.00011 -0.00027 0.00016 -0.00082 -0.00072 -0.00096 0.00031 0.00026 -0.00007 0.00005 -0.00059 -0.00050 -0.00083 -0.00046 -0.00038 -0.00071 -0.00068 -0.00059 -0.00092 -0.00024 -0.00015 -0.00007 -0.00041 -0.00031 -0.00023 -0.00019 -0.00009 -0.00001 0.00004 0.00000 0.00008 0.00004 -0.00003 -0.00005 -0.00008 -0.00009 -0.00005 -0.00002 -0.00001 0.00001 0.00004 -0.00001 0.00006 0.00001 0.00002 -0.00001 0.00005 0.00003 -0.00002 0.00003 -0.00005 0.00000 -0.00009 0.00004 -0.00006 0.00007 0.00006 -0.00048 0.00016 -0.00017 -0.00014 0.00014 0.00024 0.00012 0.00012 -0.00009 -0.00007 -0.00001 0.00019 0.00006 0.00013 0.00006 0.00025 0.00007 0.00039 0.00018 -0.00011 0.00022 0.00045 0.00006 0.00002 0.00019 0.00032 0.00019 0.00016 0.00003 -0.00002 0.00000 -0.00038 0.00023 0.00001 0.00018 -0.00030 -0.00045 0.00034 0.00039 -0.00008 -0.00031 0.00006 0.00013 0.00002 -0.00006 -0.00012 -0.00004 0.00015 0.00045 -0.00059 0.00017 0.00069 -0.00086 -0.00025 0.00012 0.00013 0.00022 -0.00076 0.00054 0.00003 -0.00072 0.00069 0.00042 -0.00034 -0.00008 -0.00066 -0.00044 -0.00096 0.00040 0.00040 -0.00053 0.00056 -0.00065 -0.00068 -0.00075 -0.00045 -0.00047 -0.00055 -0.00080 -0.00082 -0.00090 -0.00020 -0.00015 -0.00011 -0.00051 -0.00046 -0.00042 -0.00003 0.00002 0.00006 0.00005 0.00002 0.00005 0.00002 -0.00004 -0.00005 -0.00004 -0.00005 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00061 0.00055 -0.00058 0.00058 2.79560 2.63537 2.66423 1.87904 2.37597 2.89124 2.91817 2.08959 2.08956 2.09723 2.09720 2.68633 2.68515 2.09053 2.08630 2.09056 2.64696 2.06703 2.66109 2.06615 2.69057 2.67893 2.79437 2.06878 2.06664 2.06851 1.88792 1.94845 1.89864 1.89892 1.92491 1.92495 1.86580 1.86678 1.90958 1.90972 1.93905 1.93920 1.89910 2.01160 2.17292 2.09866 1.94555 1.93067 1.94569 1.87847 1.88216 1.87840 2.09141 2.06903 2.12274 2.08439 2.11329 2.08551 2.08273 2.06705 2.13341 2.10271 2.11028 2.07019 2.10646 2.09878 2.07794 2.11160 1.96867 2.20292 -3.14050 1.04078 -1.03834 3.14121 -0.00052 0.00004 3.14154 -3.13916 -1.05618 1.06079 -1.01100 1.07198 -3.09423 1.01562 3.09860 -1.06762 1.05294 -3.14080 -1.05136 -1.06001 1.02943 3.11887 -3.11690 -1.02746 1.06198 3.14154 -0.00005 0.00008 -3.14151 -3.14157 -0.00005 -0.00013 3.14139 0.00002 -3.14158 -3.14158 0.00000 0.00008 -3.14156 -3.14145 0.00010 -0.00007 3.14153 3.14149 -0.00009 0.00002 -3.14153 -3.14154 0.00010 -3.14147 0.00003 0.00010 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000050 0.002496 0.000654 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.855642e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 5 6 13 25 13 5 7 14 15 16 17 8 9 18 19 20 11 21 12 22 11 12 13 23 24 1.4793 1.3948 1.4098 0.9944 1.2574 1.5299 1.5441 1.1057 1.1057 1.1099 1.1098 1.4215 1.4208 1.1062 1.104 1.1062 1.4006 1.0938 1.408 1.0933 1.4238 1.4175 1.4785 1.0947 1.0936 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 5 13 5 5 5 7 7 14 1 1 1 4 4 16 1 1 8 4 4 4 18 18 19 6 6 11 6 6 12 11 11 12 8 8 10 9 9 10 2 2 3 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 25 7 14 15 14 15 15 4 16 17 16 17 17 8 9 9 18 19 20 19 20 20 11 21 21 12 22 22 12 13 13 10 23 23 10 24 24 3 10 10 118.5059 108.1513 111.627 108.7749 108.7985 110.2904 110.2914 106.9244 106.9455 109.4108 109.4088 111.1166 111.1339 108.7909 115.234 124.5039 120.2622 111.4684 110.612 111.4785 107.6319 107.8465 107.627 119.8205 118.5214 121.6581 119.4173 121.0428 119.5399 119.3458 118.4264 122.2277 120.4643 120.9534 118.5824 120.6899 120.2924 119.0177 120.9617 112.8157 126.2226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 6 6 6 5 5 25 25 7 7 7 14 14 14 15 15 15 5 5 5 14 14 14 15 15 15 1 1 9 9 1 1 8 8 6 6 21 21 6 6 22 22 12 12 13 13 11 11 13 13 11 11 12 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 5 5 5 6 6 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 4 16 17 8 9 3 10 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 11 21 11 21 12 22 12 22 10 23 10 23 10 24 10 24 8 23 8 23 9 24 9 24 2 3 2 -179.8998 59.6574 -59.4373 179.9553 -0.0529 0.0326 179.9648 -179.8232 -60.4759 60.822 -57.9001 61.4473 -177.2548 58.2364 177.5837 -61.1184 60.3405 -179.9463 -60.2325 -60.7047 59.0085 178.7222 -178.5837 -58.8705 60.8432 179.994 -0.0038 0.0017 -179.996 -179.9966 -0.0001 -0.0051 179.9913 0.0028 -179.9979 -179.9995 -0.0002 0.004 -179.9983 -179.9925 0.0052 -0.0039 179.9968 179.9929 -0.0064 0.0005 -179.9973 -179.9962 0.006 -179.9578 -0.0299 0.0389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:7,4,11,12,8,9,5,10,6,13,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25OOO1CCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s1;s4;s6;s6;;s8s10;s9s10;s2s3s10;s4;s4;s5;s5;s7;s7;s7;s8;s9;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.253270 0.000000 6.400871 2.273027 0.000000 2.414282 8.332692 8.754318 0.000000 1.446683 6.832451 7.385356 1.520911 0.000000 1.360939 4.927726 5.061424 3.698170 2.422617 0.000000 3.773276 9.194223 9.892956 1.518118 2.517082 4.928419 0.000000 2.386686 4.756110 4.267505 4.793781 3.707959 1.394954 6.150218 0.000000 2.386800 4.067322 4.803846 4.267006 2.765960 1.394933 5.181477 2.416077 0.000000 4.150699 2.341425 2.392546 6.429927 5.019029 2.789760 7.515058 2.415820 2.416113 0.000000 3.658544 3.636112 2.874951 6.067516 4.838436 2.416175 7.342979 1.394871 2.789994 1.394806 0.000000 3.658571 2.672515 3.623404 5.660554 4.160755 2.416037 6.553029 2.789678 1.394969 1.394899 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0.00922 0.31758 -0.54330 0.28094 0.37240 0.02133 0.19548 0.10802 0.01163 0.00207 0.00711 -0.28503 0.15739 -0.32257 0.37004 -0.16940 0.17664 -0.11205 0.05412 0.54520 -0.52122 -0.00364 -0.00234 -0.00328 -0.00008 0.00586 0.00413 -0.00106 0.00280 0.00681 0.01010 -0.00222 -0.02838 0.01412 0.00375 0.00045 0.00003 -0.00003 -0.00153 0.00037 0.00009 0.00142 -0.00008 0.00061 0.00039 0.00051 0.00007 0.00009 0.00698 -0.00111 0.00947 -0.00794 -0.00597 -0.01684 0.00132 -0.02326 -0.06556 0.00547 0.04446 0.04871 -0.02959 0.06053 0.00069 -0.02015 0.02101 0.00027 0.04284 -0.01770 -0.00067 0.01892 0.02722 0.00040 0.03519 0.06685 -0.04903 0.02714 0.00001 0.00004 0.01347 -0.00008 0.00001 -0.02839 -0.00002 0.00000 0.00018 0.00148 1.30744 0.48600 -0.19019 0.01692 0.04839 0.08506 0.00124 -0.12456 -0.04488 -0.32542 0.20967 0.54712 0.01822 -0.47510 0.43433 0.22615 -0.07172 -0.27612 -0.35193 -0.13964 0.15413 0.00125 0.07022 0.04039 0.00110 0.69499 -0.28759 -0.00377 0.13238 0.11575 0.00653 0.05419 0.03241 0.39356 -0.00276 -0.03295 0.29879 -0.00502 0.27292 -0.10141 0.04875 -0.00390 -0.27800 0.09872 -0.00617 0.13357 -0.21689 -0.56994 0.00253 -0.00828 -0.13402 -0.02078 -0.10636 0.14066 -0.00855 -0.00025 0.21078 -0.18663 -0.35949 0.00624 -0.51706 -1.23471 0.25510 -1.17508 0.10774 0.27316 -0.23213 -0.21357 0.28148 -0.55713 0.78929 -0.28874 0.17001 0.00966 0.11799 -0.54577 -0.90522 -0.00915 -0.00354 -0.07802 0.10301 -0.15976 0.31052 -0.00441 0.20543 -0.04506 0.06108 -0.14623 0.33415 -0.06972 -0.02771 0.05129 -0.03204 -0.05726 -0.01716 0.00789 -0.01734 -0.05064 -0.00991 -0.02241 -0.00919 -0.00205 -0.00564 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13222 0.85945 0.93881 0.88794 1.00210 1.17064 1.29677 0.16419 0.33338 0.45317 1.13226 0.85947 0.94794 0.87226 1.10449 1.10541 1.27314 0.31100 0.31278 0.51684 1.13248 0.85922 0.97157 0.84768 1.18136 1.18740 1.02732 0.31259 0.35581 0.37840 1.17422 0.81422 0.72552 0.60114 0.84995 0.89673 0.94248 0.05695 0.12636 0.22240 1.17437 0.81415 0.74923 0.60172 0.83230 0.80395 0.97160 0.04317 0.09435 0.17922 1.17440 0.81399 0.78370 0.23756 0.79268 0.97161 0.80086 -0.05324 -0.08883 0.18322 1.17420 0.81438 0.72573 0.67123 0.90439 0.89712 0.92754 0.18824 0.16672 0.20811 1.17429 0.81409 0.74806 0.53675 0.92114 0.93979 0.79318 0.02574 0.17424 0.24629 1.17426 0.81408 0.74701 0.51525 0.94250 0.92184 0.80392 0.04211 0.11419 0.28582 1.17423 0.81395 0.75492 0.40018 0.89732 0.93701 0.83108 -0.07169 -0.21843 0.23835 1.17438 0.81400 0.75606 0.54302 0.94081 0.94630 0.73498 0.10231 0.11575 0.21571 1.17437 0.81391 0.75255 0.57793 0.92996 0.96132 0.73047 0.02943 0.16419 0.21498 1.17453 0.81385 0.80781 0.17505 0.94749 0.79921 0.74135 0.15075 0.10521 0.17385 0.51594 0.26102 0.51603 0.26105 0.51946 0.27364 0.51952 0.27430 0.51477 0.27383 0.51407 0.25394 0.51482 0.27408 0.51481 0.22684 0.52087 0.21822 0.51416 0.20992 0.51556 0.20923 0.47687 0.13837 3.5134 -2.5516 -0.0012 4.3422 -72.5884 -72.4708 -78.3005 5.3691 0.0159 -0.0014 1.8649 1.9824 -3.8473 5.3691 0.0159 -0.0014 13.2607 13.3252 -0.0275 -24.3924 -58.0034 0.0239 -10.9407 1.7184 0.0049 0.0322 -4253.1924 -491.4569 -98.2070 333.9919 0.6968 32.7254 -0.2508 -0.1856 0.0622 -795.4858 -751.6659 -109.8539 -0.1012 0.0294 5.9866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:7,4,11,12,8,9,5,10,6,13,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25OOO1CCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s1;s4;s6;s6;;s8s10;s9s10;s2s3s10;s4;s4;s5;s5;s7;s7;s7;s8;s9;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.429333 0.000000 6.479417 2.322147 0.000000 2.418331 8.582724 8.865898 0.000000 1.479335 7.098123 7.547386 1.529902 0.000000 1.394833 5.049201 5.132394 3.734266 2.470531 0.000000 3.811447 9.538793 10.089929 1.544102 2.542869 4.998141 0.000000 2.378438 4.857880 4.308591 4.783659 3.743522 1.421546 6.186101 0.000000 2.491894 4.190827 4.895006 4.408125 2.908552 1.420823 5.366812 2.464809 0.000000 4.221065 2.406200 2.442127 6.535505 5.153730 2.829387 7.688728 2.451749 2.455412 0.000000 3.673336 3.717077 2.909023 6.090875 4.910488 2.441842 7.425138 1.400580 2.834092 1.423842 0.000000 3.750920 2.782889 3.710075 5.807222 4.315596 2.442598 6.766703 2.828774 1.407978 1.417512 2.452537 0.000000 5.697535 1.409769 1.257384 8.010767 6.612306 4.307322 9.137804 3.786819 3.822571 1.478477 2.493475 2.535846 0.000000 2.625304 8.875080 8.989549 1.105700 2.156866 3.956521 2.188823 4.826657 4.792491 6.743938 6.167635 6.146161 8.211618 0.000000 2.628470 8.874493 8.990376 1.105684 2.157159 3.958182 2.188823 4.829246 4.792442 6.744620 6.169510 6.145959 8.212057 1.776768 0.000000 2.124030 6.933568 7.574594 2.189935 1.109854 2.760677 2.812796 4.082444 2.856723 5.169003 5.107677 4.202371 6.574902 2.521068 3.091749 0.000000 2.123987 6.930528 7.571968 2.190136 1.109830 2.759096 2.815829 4.080985 2.854353 5.166565 5.105722 4.199768 6.572300 3.091582 2.519500 1.804725 0.000000 4.161468 9.495571 10.191532 2.204158 2.819183 5.215679 1.106231 6.467153 5.408886 7.776492 7.632633 6.769281 9.190630 2.555514 3.116106 2.635632 3.193534 0.000000 4.606502 10.574408 11.016604 2.191607 3.501774 5.888966 1.103953 6.975253 6.387363 8.647540 8.274880 7.793982 10.111658 2.530672 2.529804 3.822621 3.824457 1.783894 0.000000 4.162990 9.493569 10.191229 2.204296 2.818493 5.216110 1.106246 6.468531 5.407500 7.775962 7.633392 6.767704 9.189830 3.116234 2.556559 3.187883 2.638251 1.788188 1.783852 0.000000 2.556201 5.846222 4.995533 4.760410 4.033804 2.168414 6.263596 1.093787 3.444304 3.453925 2.183131 3.922185 4.675154 4.656057 4.659876 4.507302 4.506434 6.643612 6.913851 6.646093 0.000000 2.782859 4.819453 5.846356 4.122308 2.601526 2.194537 4.798696 3.461284 1.093261 3.441060 3.927318 2.166898 4.700279 4.641176 4.640187 2.362473 2.360218 4.737215 5.875916 4.734587 4.351886 0.000000 4.553798 4.059375 2.577029 6.959533 5.881601 3.442381 8.356182 2.176521 3.928581 2.171904 1.094717 3.436285 2.672951 6.956925 6.959242 6.117207 6.115375 8.599892 9.151117 8.601157 2.537722 5.021732 0.000000 4.657507 2.412851 4.009016 6.509025 4.982278 3.438444 7.293677 3.922282 2.175256 2.170082 3.439338 1.093606 2.752237 6.915198 6.914258 4.739576 4.736858 7.202613 8.363534 7.200085 5.015769 2.498626 4.330776 0.000000 7.378359 0.994438 2.370193 9.563166 8.085192 5.989809 10.532386 5.683287 5.180010 3.253145 4.444196 3.772274 1.962099 9.837899 9.837250 7.919852 7.916695 10.485761 11.565838 10.483704 6.617923 5.810914 4.591582 3.379294 0.000000 2.8865195 0.2797902 0.2563198 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= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4671 LenP2D= 15847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.82D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 149 149 149 149 149 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.880067420038 -612.883352955300 -0.003285535262 -613.054198944752 -0.170845989452 -612.480624866529 0.573574078223 -613.108210167340 -0.627585300811 -613.159528527398 -0.051318360058 -613.160712392616 -0.001183865219 -613.160788849517 -0.000076456900 -613.160804154633 -0.000015305117 -613.160806406453 -0.000002251819 -613.160637469667 0.000168936786 -613.160637534062 -0.000000064395 -613.160637553143 -0.000000019081 -613.160637622441 -0.000000069298 -613.160637631810 -0.000000009369 -613.160637631997 -0.000000000186 -613.160637632061 -0.000000000065 -613.160637632077 -0.000000000016 -613.160637632 18 6.110522547052e+02 -2.920725872517e+03 9.523886277476e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38228839e+00 -1.00387567e+00 -4.66784781e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.016750381 0.028687292 0.000185893 0.001584235 -0.033250178 0.000009742 -0.027176387 0.023968122 0.000060165 -0.003465429 0.010727932 -0.000175085 0.010918237 -0.000485373 0.000299127 0.004410844 -0.013716166 -0.000119285 0.002762491 -0.002995338 -0.000017630 -0.003901362 0.017707214 0.000013722 -0.011664089 -0.019792308 -0.000056530 -0.008360534 -0.009438046 0.000074224 0.006819324 0.015098260 0.000005599 0.013532580 -0.010029259 -0.000005549 0.010171790 0.007975962 -0.000097158 -0.000763033 0.003612439 -0.005497059 -0.000801939 0.003386453 0.005594252 -0.002666275 -0.007242911 -0.005177594 -0.002944257 -0.007300733 0.004963942 0.000664757 -0.005232856 -0.005641684 0.006027823 0.000962565 0.000068927 0.000656993 -0.005544230 0.005499161 0.004247407 0.003962547 0.000005149 0.006313740 -0.001212810 -0.000006673 -0.006140683 0.001180251 0.000001890 -0.006891774 -0.001889682 0.000002923 -0.010084840 0.000860852 0.000009530 0.033250178 0.009253915 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.171766903959 -613.171826805971 -0.000059902012 -613.171826726129 0.000000079842 -613.171826875821 -0.000000149692 -613.171827206890 -0.000000331069 -613.171827230236 -0.000000023346 -613.171827230487 -0.000000000251 -613.171827230534 -0.000000000048 -613.171827230550 -0.000000000016 -613.171827231 9 6.102150745716e+02 -2.894083993125e+03 9.395983378680e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803440 -18.802776 -18.756395 -10.029960 -9.980159 -9.963579 -9.923921 -9.921804 -9.918722 -9.918362 -9.913467 -9.908241 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0.937833 0.952456 0.959304 0.990135 1.017875 1.029981 1.043122 1.071274 1.089540 1.092170 1.101022 1.145863 1.168518 1.183478 1.203820 1.281536 1.338863 1.356496 1.474466 1.583474 1.726667 1.783026 22.250714 22.467662 22.484146 22.555402 22.564203 22.583391 22.639586 22.646461 22.712305 22.768105 41.466449 41.550383 41.552911 29.115870 29.116361 29.117300 15.956969 15.957014 15.958969 15.953907 15.954512 15.954726 15.954475 15.954285 15.957643 15.957840 2.502014 2.533318 2.846670 1.549725 1.494209 1.682972 1.617865 1.588596 1.842762 1.448135 1.486761 1.593871 1.350950 1.787043 0.986355 1.540359 1.485307 2.088514 1.415017 1.190768 1.258634 1.195110 1.671373 1.146631 1.706259 1.722159 1.662130 1.427566 1.127472 1.963020 1.545236 2.328802 1.176646 2.462710 1.772708 1.939188 1.398231 2.028863 1.940658 1.612463 1.098216 1.220136 1.878609 1.186968 1.172221 1.548270 1.310741 2.187983 1.249942 1.680705 1.494959 0.885014 1.470529 1.809751 1.090118 1.337310 1.514322 1.512194 1.597917 1.151680 1.668092 1.148327 1.303097 1.668540 1.742987 1.290804 1.282979 1.675074 1.285710 1.775127 1.629196 1.259898 1.463606 1.925769 2.298479 2.153788 1.529195 1.883383 1.917052 2.183203 1.462026 2.364999 1.426212 2.373988 2.569424 2.128528 1.480832 2.761243 2.307819 2.527971 3.374884 2.435939 2.244347 2.690370 1.960873 2.400335 2.400308 2.654806 2.659740 2.751584 2.751535 2.970224 2.669159 2.856723 2.806371 2.919078 2.996651 2.942943 2.940438 2.774524 2.876877 2.487503 3.094339 2.603489 2.975720 2.556525 2.650151 2.872937 2.712322 2.719906 2.799756 2.691234 2.743479 2.712676 3.000681 4.828363 5.187876 5.381796 57.410626 57.407551 57.406948 57.401269 57.406720 57.398860 57.383550 57.384306 57.398835 57.382047 105.853820 105.841741 105.841632 6.102150745716D+02 PT703.100S 2017-07-12T14:26:09.000+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 O O O C C C C C C C C C C H H H H H H H H H H H H -0.238662 -0.435592 -0.253825 -0.409966 -0.264053 0.384051 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0.55598 0.59737 0.61457 0.62960 0.64255 0.65855 0.66321 0.68777 0.71227 0.78988 0.81182 0.81876 0.82383 0.83526 0.84467 0.87490 0.90632 0.92710 0.93783 0.95246 0.95930 0.99013 1.01788 1.02998 1.04312 1.07127 1.08954 1.09217 1.10102 1.14586 1.16852 1.18348 1.20382 1.28154 1.33886 1.35650 1.47447 1.58347 1.72667 1.78303 22.25071 22.46766 22.48415 22.55540 22.56420 22.58339 22.63959 22.64646 22.71231 22.76810 41.46645 41.55038 41.55291 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80344 -18.80278 -18.75639 -10.02996 -9.98016 -9.96358 -9.92392 -9.92180 -9.91872 -9.91836 -9.91347 -9.90824 -9.89884 -1.00654 -0.98016 -0.92532 -0.79020 -0.73235 -0.69579 -0.69136 -0.63837 -0.58859 -0.56953 -0.54437 -0.52691 -0.49368 -0.46361 -0.44606 -0.43375 -0.40951 -0.39972 -0.39240 -0.39179 -0.38279 -0.38249 -0.36236 -0.34360 -0.33641 -0.33360 -0.32518 -0.31326 -0.30573 -0.28761 -0.28568 -0.26741 -0.23953 -0.22712 -0.20778 -0.08102 -0.04787 0.01010 0.03969 0.04538 0.07400 0.08570 0.10697 0.10858 0.11169 0.14179 0.14473 0.14630 0.15061 0.15700 0.16204 0.16539 0.17361 0.18023 0.20390 0.20559 0.21032 0.21049 0.22552 0.25026 0.25646 0.26532 0.27269 0.27905 0.28167 0.29801 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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13234 0.85934 0.94557 0.90723 0.97971 1.15276 1.29634 0.17878 0.34447 0.46179 1.13236 0.85939 0.95195 0.89376 1.06907 1.10234 1.27341 0.29429 0.34633 0.52479 1.13253 0.85917 0.97489 0.85699 1.18385 1.16271 1.02797 0.33165 0.34558 0.38451 1.17427 0.81425 0.72479 0.61688 0.84116 0.88795 0.93841 0.05159 0.13004 0.21371 1.17444 0.81415 0.74842 0.61869 0.81066 0.80383 0.96282 0.04167 0.09900 0.18744 1.17450 0.81402 0.78171 0.29786 0.77580 0.95796 0.78732 -0.05515 -0.08645 0.19407 1.17425 0.81441 0.72387 0.68586 0.89215 0.89212 0.92045 0.18432 0.17749 0.21222 1.17434 0.81410 0.74919 0.55227 0.91740 0.92961 0.78429 0.03646 0.16130 0.24655 1.17430 0.81414 0.74605 0.52693 0.92940 0.91009 0.80271 0.04488 0.10170 0.28510 1.17430 0.81402 0.75172 0.43768 0.88034 0.92432 0.82385 -0.08154 -0.21902 0.24435 1.17442 0.81402 0.75622 0.55610 0.93644 0.93604 0.72876 0.09523 0.11160 0.22047 1.17441 0.81396 0.75310 0.58535 0.91973 0.95286 0.72812 0.02973 0.15241 0.21810 1.17464 0.81387 0.80625 0.23661 0.92905 0.78376 0.72685 0.14139 0.09990 0.18226 0.51173 0.26748 0.51177 0.26747 0.51398 0.27909 0.51400 0.27900 0.51019 0.27894 0.51038 0.25967 0.51018 0.27902 0.51100 0.23220 0.51600 0.23292 0.51037 0.21723 0.51158 0.21639 0.47316 0.14501 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C H H H H H H H H H H H H -0.258324 -0.447687 -0.259847 -0.393054 -0.261120 0.358371 -0.677143 -0.365516 -0.335293 0.249986 -0.329284 -0.327773 0.105409 0.220797 0.220761 0.206930 0.207005 0.210872 0.229954 0.210800 0.256801 0.251082 0.272404 0.272032 0.381834 0.00000 1.49235673e+00 -9.34140967e-01 -2.48050299e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7932 -2.3743 -0.0063 4.4750 -71.5203 -73.7113 -78.8954 4.4957 0.0227 0.0175 3.1887 0.9977 -4.1864 4.4957 0.0227 0.0175 13.5095 16.7944 -0.0825 -14.4558 -54.7807 -0.1840 -9.0838 2.8946 0.0041 -0.0221 -4375.6379 -492.2402 -99.7771 327.4709 0.4568 20.4826 -0.6338 -0.8208 -0.8090 -857.0310 -791.1967 -109.0879 -0.2349 -0.2385 4.1813 0 -613.1718272 6.447E-9 8.23E-5 2.3706906,0.741767,-3.1124576,3.3424328,0.016851,0.0129879 C01 [X(C10H12O3)] 1.4923567 -0.934141 -0.0024805 @ -0.000227280 -0.000057334 0.000020252 -0.000045834 -0.000128425 -0.000041536 0.000077455 -0.000017333 -0.000053660 -0.000038208 -0.000070628 -0.000002758 -0.000079513 -0.000057863 -0.000010030 0.000267494 0.000174822 -0.000011839 0.000014663 -0.000002082 0.000001885 0.000108717 -0.000022891 -0.000002712 0.000169001 0.000061093 0.000006626 0.000080514 0.000090709 -0.000037785 -0.000139179 -0.000126646 -0.000006107 -0.000168643 -0.000077597 -0.000006671 -0.000266584 0.000168029 0.000142918 0.000018763 0.000048884 -0.000017610 0.000004636 0.000052356 0.000019714 0.000018989 0.000032293 -0.000003814 0.000043013 0.000019982 0.000007348 0.000005438 -0.000024103 -0.000017876 0.000048609 0.000010645 -0.000002623 0.000003846 -0.000021293 0.000017020 -0.000051768 0.000051943 0.000002001 -0.000032797 -0.000114651 -0.000001673 0.000046207 0.000073170 0.000002200 0.000077306 -0.000047934 -0.000000882 0.000065153 -0.000015148 -0.000002388 168.10519999999997 AuxInfo=1/0/N:7,4,11,12,8,9,5,10,6,13,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25OOO1CCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s1;s4;s6;s6;;s8s10;s9s10;s2s3s10;s4;s4;s5;s5;s7;s7;s7;s8;s9;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000138500 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:7,4,11,12,8,9,5,10,6,13,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25OOO1CCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s1;s4;s6;s6;;s8s10;s9s10;s2s3s10;s4;s4;s5;s5;s7;s7;s7;s8;s9;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4234.inp" -scrdir="/scratch/" chk=000138500-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138500 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 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 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 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000268 0.000083 0.006906 0.002277 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.876033e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 731.0987492377 154 360 154 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:7,4,11,12,8,9,5,10,6,13,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25OOO1CCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s1;s4;s6;s6;;s8s10;s9s10;s2s3s10;s4;s4;s5;s5;s7;s7;s7;s8;s9;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.429333 0.000000 6.479417 2.322146 0.000000 2.418331 8.582725 8.865898 0.000000 1.479335 7.098123 7.547386 1.529902 0.000000 1.394833 5.049201 5.132394 3.734267 2.470531 0.000000 3.811448 9.538793 10.089929 1.544102 2.542869 4.998142 0.000000 2.378437 4.857881 4.308591 4.783659 3.743522 1.421546 6.186101 0.000000 2.491893 4.190827 4.895007 4.408125 2.908552 1.420822 5.366812 2.464809 0.000000 4.221065 2.406200 2.442126 6.535506 5.153730 2.829387 7.688728 2.451750 2.455413 0.000000 3.673337 3.717077 2.909023 6.090876 4.910489 2.441842 7.425138 1.400580 2.834092 1.423842 0.000000 3.750920 2.782889 3.710074 5.807223 4.315596 2.442598 6.766704 2.828774 1.407978 1.417512 2.452537 0.000000 5.697535 1.409768 1.257385 8.010767 6.612305 4.307322 9.137804 3.786819 3.822571 1.478477 2.493475 2.535845 0.000000 2.625303 8.875080 8.989549 1.105700 2.156865 3.956521 2.188823 4.826656 4.792490 6.743938 6.167635 6.146161 8.211617 0.000000 2.628470 8.874493 8.990376 1.105684 2.157159 3.958182 2.188823 4.829246 4.792442 6.744621 6.169511 6.145959 8.212057 1.776767 0.000000 2.124030 6.933567 7.574593 2.189936 1.109854 2.760676 2.812796 4.082443 2.856722 5.169003 5.107676 4.202371 6.574901 2.521068 3.091749 0.000000 2.123987 6.930528 7.571968 2.190137 1.109831 2.759096 2.815830 4.080984 2.854352 5.166565 5.105722 4.199767 6.572299 3.091582 2.519500 1.804725 0.000000 4.161468 9.495571 10.191531 2.204158 2.819183 5.215678 1.106230 6.467152 5.408885 7.776492 7.632633 6.769281 9.190629 2.555514 3.116106 2.635632 3.193534 0.000000 4.606502 10.574407 11.016604 2.191606 3.501773 5.888965 1.103952 6.975252 6.387362 8.647540 8.274879 7.793981 10.111658 2.530672 2.529804 3.822621 3.824457 1.783894 0.000000 4.162990 9.493569 10.191229 2.204296 2.818493 5.216110 1.106247 6.468531 5.407500 7.775962 7.633392 6.767704 9.189830 3.116234 2.556560 3.187884 2.638251 1.788188 1.783851 0.000000 2.556201 5.846222 4.995533 4.760410 4.033804 2.168415 6.263597 1.093786 3.444304 3.453925 2.183132 3.922184 4.675153 4.656057 4.659876 4.507301 4.506434 6.643612 6.913851 6.646093 0.000000 2.782860 4.819453 5.846356 4.122309 2.601526 2.194537 4.798696 3.461285 1.093261 3.441060 3.927319 2.166899 4.700279 4.641176 4.640188 2.362473 2.360218 4.737215 5.875916 4.734587 4.351887 0.000000 4.553798 4.059375 2.577029 6.959534 5.881601 3.442381 8.356183 2.176521 3.928582 2.171904 1.094717 3.436285 2.672951 6.956925 6.959242 6.117207 6.115375 8.599892 9.151117 8.601157 2.537722 5.021732 0.000000 4.657507 2.412851 4.009016 6.509025 4.982278 3.438444 7.293678 3.922282 2.175257 2.170082 3.439338 1.093607 2.752236 6.915198 6.914259 4.739576 4.736858 7.202613 8.363533 7.200085 5.015769 2.498626 4.330776 0.000000 7.378359 0.994437 2.370193 9.563167 8.085192 5.989809 10.532387 5.683288 5.180011 3.253145 4.444196 3.772273 1.962099 9.837899 9.837250 7.919851 7.916694 10.485760 11.565837 10.483704 6.617923 5.810914 4.591582 3.379294 0.000000 C10H12O3 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 0 168.10519999999997 AuxInfo=1/0/N:7,4,11,12,8,9,5,10,6,13,2,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25OOO1CCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s4;s1;s4;s6;s6;;s8s10;s9s10;s2s3s10;s4;s4;s5;s5;s7;s7;s7;s8;s9;s11;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.8865198 0.2797902 0.2563198 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4671 LenP2D= 15847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.82D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 149 149 149 149 149 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.901748447488 -612.878697586846 0.023050860642 -613.055249176274 -0.176551589428 -612.975734516474 0.079514659800 -613.144263146130 -0.168528629656 -613.170884070121 -0.026620923991 -613.171481135556 -0.000597065435 -613.171831186422 -0.000350050866 -613.171849381667 -0.000018195245 -613.171851131151 -0.000001749484 -613.171827151425 0.000023979726 -613.171827147090 0.000000004335 -613.171827279940 -0.000000132851 -613.171827353155 -0.000000073215 -613.171827364522 -0.000000011366 -613.171827365052 -0.000000000531 -613.171827365075 -0.000000000022 -613.171827365074 0.000000000000 -613.171827365 18 6.102150710065e+02 -2.894083977812e+03 9.395983302029e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097420. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 4.54D+02 1.79D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 1.90D+02 3.08D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 9.51D-01 1.24D-01. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 5.46D-04 2.76D-03. 47 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 8.09D-08 4.11D-05. 8 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 8.77D-12 5.01D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 1.75D-15 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 357 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.876 0.076 114.432 -0.013 0.001 61.560 347.060 -3.952 239.960 -0.037 -0.002 94.779 (Enter /mnt/data/applications/G09/g09/l716.exe) PT810.300S 2017-07-12T14:29:41.000+02:00 -18.80344 -18.80278 -18.75639 -10.02996 -9.98016 -9.96358 -9.92392 -9.92180 -9.91872 -9.91836 -9.91347 -9.90824 -9.89884 -1.00654 -0.98016 -0.92532 -0.79020 -0.73235 -0.69579 -0.69136 -0.63837 -0.58859 -0.56953 -0.54437 -0.52691 -0.49368 -0.46361 -0.44606 -0.43375 -0.40951 -0.39972 -0.39240 -0.39179 -0.38279 -0.38249 -0.36236 -0.34360 -0.33641 -0.33360 -0.32518 -0.31326 -0.30573 -0.28761 -0.28568 -0.26741 -0.23953 -0.22712 -0.20778 -0.08102 -0.04787 0.01010 0.03969 0.04538 0.07400 0.08570 0.10697 0.10858 0.11169 0.14179 0.14473 0.14630 0.15061 0.15700 0.16203 0.16539 0.17361 0.18023 0.20390 0.20559 0.21032 0.21049 0.22552 0.25026 0.25646 0.26532 0.27269 0.27905 0.28167 0.29801 0.30228 0.31660 0.32254 0.33283 0.34163 0.34249 0.34511 0.36673 0.37907 0.38959 0.39066 0.39824 0.41106 0.42014 0.42656 0.43119 0.44355 0.44999 0.47492 0.48584 0.50133 0.52463 0.55598 0.59737 0.61457 0.62960 0.64255 0.65855 0.66321 0.68777 0.71227 0.78988 0.81182 0.81876 0.82383 0.83526 0.84467 0.87490 0.90632 0.92710 0.93783 0.95246 0.95930 0.99013 1.01787 1.02998 1.04312 1.07127 1.08954 1.09217 1.10102 1.14586 1.16852 1.18348 1.20382 1.28154 1.33886 1.35650 1.47447 1.58347 1.72667 1.78303 22.25071 22.46766 22.48415 22.55540 22.56420 22.58339 22.63959 22.64646 22.71230 22.76810 41.46645 41.55038 41.55291 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C H H H H H H H H H H H H -0.258324 -0.447686 -0.259847 -0.393055 -0.261122 0.358372 -0.677142 -0.365516 -0.335292 0.249983 -0.329282 -0.327772 0.105409 0.220797 0.220762 0.206931 0.207005 0.210872 0.229954 0.210800 0.256802 0.251082 0.272404 0.272031 0.381834 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.258324 -0.065852 -0.259847 0.048504 0.152815 0.358372 -0.025517 -0.108714 -0.084210 0.249983 -0.056878 -0.055741 0.105409 0.00000 1.49337964e+00 -9.32511173e-01 4.23883106e-04 2.00876136e+02 7.61426761e-02 1.14432235e+02 -1.28469735e-02 1.11642360e-03 6.15599554e+01 -21.4920 -9.9244 -4.4762 -0.0005 0.0004 0.0007 34.1186 60.7687 80.1121 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.9013 60.2026 80.0458 80.7585 112.2352 153.5674 181.4758 229.3917 249.6877 288.0171 289.1543 401.1474 416.6717 462.6255 497.3930 499.4787 581.6011 582.0295 627.1125 684.5531 706.3668 757.3440 766.2901 806.6895 824.3610 856.2508 894.1651 902.7748 972.0023 972.7237 990.2145 994.4489 1015.5722 1054.0121 1117.9751 1136.1397 1140.5326 1151.1793 1184.2479 1229.0825 1233.7664 1285.8296 1298.4238 1309.0669 1322.8346 1372.1514 1385.3052 1397.8323 1431.8643 1470.6133 1477.8779 1482.7499 1488.0206 1498.5447 1572.4945 1620.6425 1641.3754 2951.8259 2979.8803 3005.8501 3011.7742 3054.2659 3082.4712 3085.5804 3154.0734 3159.2979 3174.4593 3180.4335 3532.6522 4.6780 2.0785 4.3776 4.2390 3.5361 3.2416 5.4514 1.1228 5.3401 5.7196 3.5277 5.5801 2.9742 6.0169 2.6798 4.4859 5.3188 1.2174 7.0273 3.5664 5.4641 4.5366 1.0852 6.5712 1.3016 1.6380 1.1450 1.7580 5.9299 1.3656 1.3442 4.4890 2.7056 2.8041 1.2997 2.1706 1.4423 1.5909 1.3528 1.2663 3.2983 1.1038 1.3607 1.3524 2.6208 1.9196 2.7396 1.2404 4.3327 1.0949 1.0957 1.0411 1.1566 2.1388 7.6809 6.3341 8.3698 1.0551 1.0364 1.0600 1.1064 1.1017 1.1031 1.0987 1.0884 1.0878 1.0969 1.0969 1.0641 0.0032 0.0044 0.0165 0.0163 0.0262 0.0450 0.1058 0.0348 0.1962 0.2795 0.1738 0.5291 0.3042 0.7587 0.3906 0.6594 1.0600 0.2430 1.6283 0.9847 1.6063 1.5331 0.3754 2.5194 0.5211 0.7076 0.5394 0.8442 3.3009 0.7613 0.7766 2.6155 1.6441 1.8354 0.9571 1.6508 1.1054 1.2422 1.1178 1.1271 2.9581 1.0753 1.3516 1.3655 2.7021 2.1295 3.0976 1.4280 5.2338 1.3951 1.4100 1.3486 1.5089 2.8298 11.1903 9.8019 13.2856 5.4165 5.4221 5.6430 5.9132 6.0551 6.1756 6.1632 6.3795 6.3970 6.5125 6.5372 7.8241 0.0088 0.0764 0.1337 0.0109 0.1309 4.0359 0.8454 0.1441 2.7168 5.5505 1.0908 7.9570 0.8537 2.2257 38.2762 11.4970 62.7127 81.3413 1.3263 70.2617 1.2911 24.4520 8.2084 6.1416 5.8190 56.2250 3.7753 4.3137 180.5030 1.1381 0.1607 89.6846 179.8697 5.4130 6.8677 4.9877 0.2635 220.0949 53.0349 0.3493 262.2690 0.0006 29.9180 1.1243 129.1762 5.9960 1.7188 22.2922 26.5402 21.8766 5.6866 13.9448 46.8716 56.9549 56.0020 199.2349 356.7223 31.0120 37.2419 23.1522 24.4020 0.0474 81.5710 41.3582 0.4716 7.4548 6.0482 5.0619 46.8679 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.18 0.00 0.00 0.01 0.00 0.00 0.25 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 0.00 -0.15 0.00 0.00 0.31 0.00 0.00 -0.06 0.00 0.00 -0.20 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.14 0.00 0.00 0.09 0.13 -0.06 0.03 -0.14 0.06 0.03 0.09 0.01 -0.11 -0.09 -0.01 -0.11 0.12 -0.09 0.37 0.00 0.00 0.40 -0.11 0.09 0.37 0.00 0.00 -0.03 0.00 0.00 -0.29 0.00 0.00 0.10 0.00 0.00 -0.17 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.16 0.00 0.00 -0.06 0.00 0.00 0.20 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.01 0.03 0.25 0.38 -0.03 -0.25 0.38 0.09 0.12 -0.14 -0.09 -0.12 -0.14 0.06 0.30 -0.29 0.00 0.00 0.16 -0.06 -0.30 -0.29 0.00 0.00 -0.01 0.00 0.00 -0.10 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 0.18 0.00 -0.01 0.01 -0.01 0.01 0.22 0.00 0.01 -0.27 0.00 0.01 -0.14 0.01 -0.01 -0.09 0.00 -0.01 0.03 0.01 0.02 0.11 0.00 -0.01 0.19 0.00 -0.01 -0.12 0.00 0.00 0.02 0.00 0.00 0.17 -0.01 -0.01 -0.10 0.00 0.01 -0.03 0.04 -0.14 -0.25 -0.06 0.16 -0.25 -0.04 0.02 -0.11 0.06 -0.04 -0.11 0.03 -0.19 0.27 0.01 0.04 0.00 0.02 0.24 0.27 0.01 -0.01 0.32 -0.01 -0.01 -0.24 0.01 0.00 0.27 -0.01 0.00 -0.21 -0.01 0.02 0.14 -0.01 -0.15 0.00 -0.14 0.10 -0.02 0.04 0.13 0.02 -0.01 0.09 0.01 0.06 -0.08 0.01 -0.01 -0.14 0.00 0.16 0.28 -0.01 0.04 -0.11 -0.02 -0.05 -0.13 0.01 -0.02 -0.03 0.00 0.03 -0.05 -0.01 -0.07 -0.07 0.01 -0.03 0.07 0.00 -0.12 0.12 0.02 -0.11 0.09 0.02 0.12 -0.09 0.01 0.11 -0.09 0.01 0.28 0.29 -0.03 0.08 0.45 0.00 0.28 0.25 -0.03 0.08 -0.13 -0.03 -0.08 -0.15 0.02 0.06 -0.03 -0.02 -0.11 -0.05 0.02 -0.14 0.17 -0.01 0.00 0.00 0.17 0.00 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