Gaussian 09 GINC-KIMIK2120 CBGUSER 000111437 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.11529999999993 0 1 AuxInfo=1/0/N:15,14,12,13,10,11,7,9,5,6,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.1/rA:27OOO1OCCC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s2s3s6;s4s7;s7;s9;s10;s11s12;s2;s14;s5;s6;s10;s11;s12;s13;s14;s14;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26974.inp" -scrdir="/scratch/" chk=000111437.chk nprocshared=8 mem=21GB #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 000111437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 16 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 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 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 5 5 5 6 6 7 7 9 10 10 11 11 12 12 13 14 14 14 15 15 15 5 6 8 14 8 9 24 6 7 16 8 17 9 10 11 12 18 13 19 13 20 21 15 22 23 25 26 27 1.4275 1.4333 1.3634 1.4311 1.2236 1.3624 0.9726 1.4944 1.4926 1.0861 1.4675 1.0832 1.3948 1.3948 1.395 1.3949 1.0869 1.3949 1.0867 1.3948 1.0862 1.086 1.5138 1.0958 1.0957 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 1 1 6 6 7 1 1 5 5 8 5 5 9 2 2 3 4 4 7 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 15 15 22 14 14 14 25 25 26 2 4 5 5 5 5 5 6 6 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 14 14 14 15 15 15 15 15 15 14 24 7 16 7 16 16 8 17 8 17 17 9 10 10 3 6 6 7 11 11 12 18 18 13 19 19 13 20 20 12 21 21 15 22 23 22 23 23 25 26 27 26 27 27 115.4424 109.0761 116.4193 116.2469 119.4549 117.4698 116.1387 113.1254 116.2661 119.6316 120.0189 115.9492 120.7208 119.2728 120.0065 126.4203 109.5273 124.0524 120.8333 119.1742 119.9925 119.9961 120.764 119.2396 120.0052 120.7911 119.2037 120.0058 120.0057 119.9885 119.994 120.0138 119.9923 109.0133 109.4593 109.4752 109.7441 109.7525 109.3822 110.965 110.5985 110.5969 108.851 108.846 106.8693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 8 24 24 7 7 16 16 1 1 6 6 16 16 1 1 5 5 17 17 5 5 10 10 5 5 9 9 4 4 7 7 7 7 18 18 9 9 19 19 10 10 20 20 2 2 2 22 22 22 23 23 23 2 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 8 8 14 14 14 9 9 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 3 6 15 22 23 7 11 8 17 8 17 9 10 9 10 9 10 2 3 2 3 2 3 4 11 4 11 12 18 12 18 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 21 25 26 27 25 26 27 25 26 27 0.0086 179.9802 179.9979 -59.955 59.9312 179.9135 -0.0804 154.8841 -0.6283 5.1338 -150.3786 -127.0969 52.9049 -59.7856 120.2162 90.3538 -89.6444 -130.3906 49.5817 -64.8527 115.1197 91.6231 -88.4045 0.0144 -179.9918 -179.9874 0.0064 179.9899 0.1748 -0.0083 -179.8234 179.9938 0.0002 -0.0001 -179.9937 0.0039 -179.9558 179.8218 -0.1379 -0.0043 179.9968 179.9894 -0.0094 0.0024 -179.9988 179.9621 -0.039 179.9873 -59.1049 59.087 60.1162 -178.976 -60.7841 -60.1172 60.7906 178.9825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 5927 LenP2D= 19802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.82D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00200 0.00560 0.01039 0.01451 0.01641 0.02077 0.02154 0.02156 0.02159 0.02159 0.02166 0.02179 0.02194 0.02252 0.02771 0.03065 0.03765 0.03954 0.05320 0.05535 0.05706 0.05821 0.10928 0.12603 0.13409 0.13608 0.15446 0.15939 0.15972 0.15993 0.16011 0.16027 0.16120 0.16164 0.16444 0.16694 0.21812 0.22061 0.22191 0.22541 0.23664 0.24725 0.24808 0.25117 0.25805 0.26231 0.28020 0.30324 0.30929 0.32906 0.33703 0.34163 0.34229 0.34268 0.34392 0.34458 0.35198 0.35250 0.35273 0.35293 0.35426 0.35654 0.36455 0.37793 0.42352 0.43241 0.46164 0.46522 0.46967 0.48027 0.52514 0.52779 0.52906 0.93970 RFO step: Lambda=-8.00127236D-08. 1 2 0.00095195 0.00000055 0.00000051 0.00000021 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 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 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 2.84339 2.84736 2.62283 2.83019 2.37206 2.66288 1.86879 2.86806 2.81991 2.07027 2.83682 2.07168 2.68447 2.67411 2.67113 2.66821 2.07033 2.66908 2.07477 2.67197 2.06848 2.06982 2.88034 2.08804 2.08846 2.08880 2.08507 2.08449 2.02371 1.93574 2.03824 1.98186 2.11581 2.02096 2.04006 2.06504 1.99864 2.12507 2.06912 1.97897 2.08996 2.12570 2.06749 2.16673 1.96227 2.15395 2.03471 2.13687 2.11158 2.11337 2.05869 2.11069 2.08789 2.09708 2.09821 2.08905 2.09632 2.09779 2.09698 2.08626 2.09994 1.86165 1.88648 1.88819 1.96714 1.96834 1.88886 1.91497 1.93706 1.93496 1.89120 1.89247 1.89201 -0.03660 3.12791 -3.12320 -1.00357 1.03800 -3.11311 0.03491 2.59363 -0.02886 -0.05376 -2.67626 2.93687 -0.19532 -2.13611 1.01488 0.50616 -2.62603 -0.69978 2.46454 0.52289 -2.59597 -3.11340 0.05092 0.01292 -3.13500 -3.13776 -0.00249 3.13706 0.02673 0.00474 -3.10558 3.13314 -0.00524 -0.00176 -3.14013 -0.00273 -3.13560 3.10666 -0.02621 0.00384 3.14148 -3.14097 -0.00332 -0.00163 -3.13925 3.13123 -0.00639 3.13475 -1.05885 1.04491 1.06718 -3.12641 -1.02266 -1.07810 1.01149 3.11525 0.00004 0.00011 -0.00005 -0.00007 -0.00002 -0.00004 -0.00001 0.00000 0.00002 0.00001 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00004 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00020 0.00022 -0.00003 -0.00002 0.00002 -0.00006 -0.00004 -0.00009 0.00009 0.00001 0.00013 -0.00002 0.00000 -0.00009 0.00004 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00013 -0.00003 0.00011 0.00023 0.00008 -0.00008 -0.00022 -0.00029 0.00023 0.00003 0.00049 -0.00029 -0.00011 0.00008 0.00003 -0.00002 -0.00008 0.00010 0.00010 -0.00008 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00007 0.00005 0.00005 -0.00007 0.00002 -0.00006 0.00006 -0.00001 0.00000 -0.00002 0.00004 -0.00006 -0.00004 0.00008 0.00001 -0.00005 0.00003 0.00000 0.00003 -0.00003 -0.00070 -0.00064 0.00034 0.00025 0.00036 -0.00119 -0.00140 0.00026 -0.00015 0.00079 0.00038 -0.00043 -0.00039 -0.00018 -0.00014 -0.00068 -0.00064 -0.00111 -0.00104 -0.00136 -0.00130 -0.00076 -0.00070 -0.00014 0.00007 -0.00017 0.00003 0.00004 0.00021 0.00007 0.00025 0.00007 0.00011 -0.00015 -0.00010 -0.00007 -0.00001 -0.00025 -0.00020 0.00015 0.00000 0.00011 -0.00004 -0.00004 0.00010 -0.00010 0.00005 0.00027 0.00025 0.00020 0.00032 0.00031 0.00025 0.00030 0.00028 0.00023 0.00008 0.00025 -0.00006 -0.00006 -0.00005 -0.00003 0.00001 -0.00004 0.00003 0.00003 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00012 -0.00002 -0.00011 -0.00006 0.00005 0.00004 -0.00006 -0.00005 -0.00006 -0.00001 0.00011 -0.00006 0.00000 0.00007 0.00002 0.00011 -0.00013 -0.00002 0.00007 -0.00005 -0.00004 -0.00008 0.00013 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00005 -0.00002 -0.00003 0.00000 0.00003 -0.00004 0.00006 -0.00006 0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00003 0.00000 0.00042 0.00045 0.00065 0.00073 0.00074 -0.00118 -0.00125 0.00001 -0.00012 -0.00006 -0.00018 0.00074 0.00057 0.00083 0.00066 0.00090 0.00073 -0.00071 -0.00067 -0.00077 -0.00074 -0.00068 -0.00065 -0.00020 -0.00013 -0.00003 0.00004 0.00013 -0.00007 -0.00004 -0.00024 0.00006 -0.00001 -0.00001 -0.00008 0.00001 0.00000 0.00022 0.00020 -0.00002 -0.00001 0.00005 0.00006 0.00002 0.00001 0.00003 0.00003 0.00025 0.00025 0.00024 0.00018 0.00018 0.00018 0.00017 0.00017 0.00016 -0.00012 0.00047 -0.00009 -0.00008 -0.00002 -0.00009 -0.00002 -0.00012 0.00011 0.00004 0.00017 -0.00001 0.00000 -0.00006 0.00002 0.00004 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00005 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00014 0.00009 0.00009 0.00012 0.00002 -0.00003 -0.00018 -0.00036 0.00018 -0.00003 0.00048 -0.00018 -0.00017 0.00008 0.00009 0.00000 0.00003 -0.00004 0.00008 -0.00001 -0.00006 -0.00006 -0.00008 0.00014 0.00001 -0.00007 0.00006 0.00002 -0.00006 0.00003 0.00000 0.00004 -0.00004 0.00000 0.00001 0.00001 0.00000 -0.00010 0.00009 -0.00001 -0.00003 0.00000 0.00000 0.00007 -0.00003 -0.00028 -0.00018 0.00099 0.00099 0.00111 -0.00237 -0.00265 0.00027 -0.00027 0.00074 0.00020 0.00031 0.00018 0.00065 0.00051 0.00022 0.00009 -0.00181 -0.00172 -0.00213 -0.00204 -0.00144 -0.00135 -0.00033 -0.00006 -0.00020 0.00007 0.00017 0.00014 0.00003 0.00001 0.00013 0.00010 -0.00016 -0.00019 -0.00006 -0.00001 -0.00003 0.00001 0.00013 -0.00001 0.00016 0.00002 -0.00003 0.00012 -0.00007 0.00007 0.00051 0.00049 0.00044 0.00050 0.00049 0.00043 0.00046 0.00044 0.00039 2.84327 2.84784 2.62274 2.83011 2.37204 2.66279 1.86877 2.86794 2.82002 2.07031 2.83699 2.07167 2.68448 2.67404 2.67116 2.66825 2.07033 2.66909 2.07479 2.67197 2.06849 2.06981 2.88039 2.08805 2.08846 2.08880 2.08509 2.08448 2.02385 1.93583 2.03833 1.98198 2.11583 2.02093 2.03988 2.06468 1.99882 2.12504 2.06959 1.97879 2.08979 2.12578 2.06758 2.16673 1.96230 2.15391 2.03479 2.13686 2.11152 2.11331 2.05861 2.11084 2.08790 2.09701 2.09827 2.08907 2.09626 2.09782 2.09698 2.08630 2.09990 1.86165 1.88649 1.88820 1.96713 1.96823 1.88896 1.91496 1.93703 1.93496 1.89121 1.89254 1.89199 -0.03688 3.12773 -3.12221 -1.00258 1.03910 -3.11548 0.03225 2.59391 -0.02913 -0.05303 -2.67606 2.93719 -0.19514 -2.13546 1.01540 0.50638 -2.62595 -0.70159 2.46282 0.52076 -2.59801 -3.11485 0.04957 0.01259 -3.13505 -3.13796 -0.00242 3.13722 0.02687 0.00478 -3.10557 3.13327 -0.00514 -0.00191 -3.14032 -0.00279 -3.13561 3.10663 -0.02620 0.00397 3.14148 -3.14081 -0.00330 -0.00166 -3.13913 3.13116 -0.00632 3.13526 -1.05835 1.04535 1.06769 -3.12593 -1.02222 -1.07764 1.01193 3.11563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000017 0.002908 0.000952 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.595711e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 5 5 5 6 6 7 7 9 10 10 11 11 12 12 13 14 14 14 15 15 15 5 6 8 14 8 9 24 6 7 16 8 17 9 10 11 12 18 13 19 13 20 21 15 22 23 25 26 27 1.5047 1.5068 1.3879 1.4977 1.2552 1.4091 0.9889 1.5177 1.4922 1.0955 1.5012 1.0963 1.4206 1.4151 1.4135 1.412 1.0956 1.4124 1.0979 1.4139 1.0946 1.0953 1.5242 1.1049 1.1052 1.1053 1.1034 1.1031 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 1 1 6 6 7 1 1 5 5 8 5 5 9 2 2 3 4 4 7 7 7 12 9 9 13 10 10 13 11 11 12 2 2 2 15 15 22 14 14 14 25 25 26 2 4 5 5 5 5 5 6 6 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 14 14 14 15 15 15 15 15 15 14 24 7 16 7 16 16 8 17 8 17 17 9 10 10 3 6 6 7 11 11 12 18 18 13 19 19 13 20 20 12 21 21 15 22 23 22 23 23 25 26 27 26 27 27 115.9502 110.9096 116.7827 113.5522 121.2268 115.7926 116.8871 118.3179 114.5136 121.7573 118.5516 113.3866 119.7457 121.7938 118.4583 124.1443 112.4296 123.4122 116.5805 122.4336 120.9849 121.0871 117.9543 120.9339 119.6273 120.1538 120.2186 119.6935 120.1101 120.1945 120.1482 119.5339 120.3175 106.6647 108.0876 108.1854 112.7086 112.7774 108.2239 109.7198 110.9855 110.8649 108.358 108.4308 108.4044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 8 8 8 24 24 7 7 16 16 1 1 6 6 16 16 1 1 5 5 17 17 5 5 10 10 5 5 9 9 4 4 7 7 7 7 18 18 9 9 19 19 10 10 20 20 2 2 2 22 22 22 23 23 2 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 8 8 14 14 14 9 9 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 3 6 15 22 23 7 11 8 17 8 17 9 10 9 10 9 10 2 3 2 3 2 3 4 11 4 11 12 18 12 18 13 19 13 19 13 20 13 20 12 21 12 21 11 21 11 21 25 26 27 25 26 27 25 26 -2.097 179.2163 -178.9459 -57.5004 59.4729 -178.3678 2.0001 148.6043 -1.6535 -3.0804 -153.3382 168.2704 -11.1912 -122.3901 58.1484 29.0009 -150.4607 -40.0945 141.2077 29.9594 -148.7384 -178.3849 2.9173 0.7402 -179.622 -179.7804 -0.1426 179.74 1.5316 0.2718 -177.9366 179.5156 -0.3002 -0.1006 -179.9164 -0.1566 -179.6565 177.9985 -1.5015 0.2198 179.9938 -179.9645 -0.1905 -0.0934 -179.8656 179.4062 -0.3661 179.6079 -60.6675 59.8689 61.1452 -179.1303 -58.5939 -61.7706 57.954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11529999999993 AuxInfo=1/0/N:15,14,12,13,10,11,7,9,5,6,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.1/rA:27OOO1OCCC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s2s3s6;s4s7;s7;s9;s10;s11s12;s2;s14;s5;s6;s10;s11;s12;s13;s14;s14;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.429961 0.000000 2.899422 2.310186 0.000000 3.984709 3.633160 5.155997 0.000000 1.427486 3.001152 3.492019 2.857862 0.000000 1.433255 2.313033 2.379427 3.089979 1.494436 0.000000 2.482298 4.173078 4.862458 2.397835 1.492649 2.579758 0.000000 2.420738 1.363423 1.223578 3.964093 2.560390 1.467518 3.878770 0.000000 3.603973 4.384747 5.515610 1.362430 2.510090 3.194457 1.394786 4.397369 0.000000 3.022168 5.432101 5.793074 3.666255 2.491916 3.637696 1.394840 4.969684 2.415966 0.000000 4.773759 5.756140 6.864401 2.378042 3.788908 4.509271 2.415912 5.769268 1.394974 2.789672 0.000000 4.351286 6.588925 7.089230 4.152077 3.776872 4.833372 2.415948 6.216490 2.789743 1.394911 2.415846 0.000000 5.075606 6.725146 7.552360 3.653407 4.282330 5.187729 2.789760 6.552780 2.416151 2.416013 1.394884 1.394779 0.000000 4.639074 1.431134 2.722138 4.919024 4.341588 3.640447 5.572105 2.362962 5.767991 6.803995 7.123229 7.985221 8.123291 0.000000 5.765258 2.398203 4.211246 5.095536 5.151788 4.697334 6.176385 3.659069 6.118142 7.471074 7.374813 8.530626 8.488712 1.513810 0.000000 2.142090 2.869372 3.645191 3.296298 1.086079 2.215919 2.199076 2.740623 3.099156 3.074982 4.358243 4.341052 4.859484 4.033368 4.710290 0.000000 2.145117 2.901274 2.969937 2.901702 2.241929 1.083168 2.793880 2.172089 3.076775 3.841098 4.251757 4.833697 5.002711 4.204584 5.186227 3.133283 0.000000 2.847699 5.697743 5.714736 4.555950 2.705796 3.845307 2.162815 5.070747 3.405984 1.086875 3.876474 2.146668 3.395754 6.997833 7.796573 3.167143 4.216277 0.000000 5.692043 6.238552 7.535224 2.627931 4.670785 5.235973 3.406022 6.402198 2.163112 3.876340 1.086744 3.395264 2.146150 7.542433 7.632790 5.197087 4.866270 4.963086 0.000000 5.045806 7.552597 7.886221 5.238227 4.644982 5.718029 3.400285 7.097452 3.875903 2.154270 3.400091 1.086160 2.153969 8.935687 9.525731 5.162492 5.743562 2.468996 4.289963 0.000000 6.131926 7.763021 8.616697 4.529350 5.368318 6.245617 3.875757 7.616239 3.400370 3.400091 2.154196 2.153873 1.085997 9.154187 9.458819 5.927367 5.995058 4.290369 2.468362 2.480542 0.000000 4.690378 2.072143 2.696600 5.621198 4.528551 3.984178 5.889615 2.642549 6.300316 6.998000 7.680387 8.262275 8.560042 1.095793 2.147825 4.058728 4.733851 7.034205 8.204359 9.143245 9.617956 0.000000 5.058994 2.072295 2.696565 5.429950 4.971744 3.984529 6.184195 2.642591 6.333759 7.422520 7.670863 8.591746 8.700200 1.095733 2.147885 4.847520 4.350941 7.619936 8.045855 9.547299 9.720185 1.788390 0.000000 4.923918 4.385287 6.004382 0.972617 3.820546 4.000000 3.196563 4.820697 1.915297 4.331224 2.379147 4.555309 3.768574 5.573088 5.566052 4.234919 3.672358 5.304597 2.199058 5.622403 4.468035 6.358743 6.028310 0.000000 6.691219 3.355603 4.840909 6.178737 6.167275 5.667898 7.244866 4.502166 7.211474 8.520534 8.463903 9.603644 9.578640 2.161502 1.093552 5.680706 6.163869 8.798651 8.701908 10.587707 10.547268 2.496761 2.496862 6.616122 0.000000 6.025511 2.655528 4.637217 4.692392 5.326557 4.795941 6.161218 3.946184 5.868889 7.521424 7.038549 8.465665 8.255511 2.158030 1.095027 5.044024 5.073889 7.982508 7.157166 9.506273 9.171567 3.062330 2.496499 5.004664 1.780103 0.000000 5.724608 2.655365 4.637131 4.908926 4.922444 4.795587 5.870437 3.946073 5.833379 7.109861 7.048771 8.136675 8.110122 2.158013 1.095031 4.304893 5.400481 7.434873 7.332045 9.107187 9.064951 2.496341 3.062342 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156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81015 -18.80175 -18.77759 -18.76296 -10.02601 -9.97275 -9.96030 -9.95835 -9.95236 -9.91528 -9.91138 -9.91065 -9.90813 -9.90129 -9.89175 -1.03861 -1.01642 -1.00219 -0.95289 -0.79270 -0.72179 -0.70782 -0.68381 -0.65364 -0.60609 -0.58417 -0.57215 -0.53888 -0.51771 -0.50804 -0.48964 -0.46403 -0.44846 -0.43111 -0.42583 -0.40839 -0.40043 -0.39495 -0.38215 -0.37360 -0.35990 -0.35693 -0.35359 -0.34485 -0.32634 -0.31997 -0.30751 -0.30335 -0.29819 -0.27393 -0.26267 -0.23904 -0.23002 -0.21909 -0.20522 -0.05020 -0.04344 -0.02762 0.02882 0.04813 0.06473 0.08239 0.09235 0.09632 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4.335139 5.293457 2.843081 6.652963 2.442709 2.443518 1.412415 1.413948 0.000000 4.336821 1.497671 2.765374 5.847272 4.382332 3.784156 5.823680 2.447166 6.446929 6.834553 7.850052 8.171209 8.613238 0.000000 5.009803 2.423943 4.252824 6.241592 5.031584 4.813215 6.461255 3.714309 6.975718 7.542128 8.384025 8.861927 9.230272 1.524212 0.000000 2.186678 2.567510 3.976112 2.509971 1.095540 2.224996 2.214855 2.800219 2.759958 3.452067 4.152195 4.642346 4.918077 3.931607 4.327658 0.000000 2.200660 3.364513 2.628394 4.403905 2.257383 1.096288 2.832832 2.182174 3.937319 3.113980 4.955367 4.323749 5.109665 4.621128 5.786857 3.152809 0.000000 2.516993 5.233464 5.384007 4.563062 2.731598 3.087377 2.157823 4.572337 3.420668 1.095573 3.917792 2.187298 3.443466 6.706918 7.457761 3.736483 2.873307 0.000000 5.985607 7.208748 7.662880 2.731331 4.700963 5.833273 3.459334 6.896307 2.182325 3.920665 1.097920 3.445485 2.182040 8.466568 8.930923 4.857305 5.884245 5.015649 0.000000 4.960926 7.509392 7.523196 5.323854 4.716401 5.318517 3.450441 6.811426 3.915905 2.177707 3.441948 1.094590 2.180404 8.989499 9.714193 5.587442 4.922181 2.524383 4.350812 0.000000 6.269584 8.279841 8.450333 4.640826 5.430383 6.363071 3.938373 7.723173 3.433383 3.439021 2.172506 2.182311 1.095303 9.695674 10.306833 5.993212 6.116035 4.355391 2.504922 2.517365 0.000000 4.609810 2.119309 2.704528 6.728002 4.949508 4.083466 6.403887 2.691688 7.183491 7.257556 8.568957 8.629477 9.209366 1.104941 2.201010 4.685318 4.784975 6.978341 9.260567 9.359597 10.295662 0.000000 4.944793 2.120742 2.707260 5.785355 4.725591 4.102227 6.058185 2.707570 6.511214 7.148030 7.880549 8.415079 8.733526 1.105167 2.202031 4.270373 4.818140 7.136098 8.404891 9.279991 9.788593 1.790550 0.000000 5.260466 5.577460 6.367435 0.988924 3.777555 4.918638 3.250023 5.564452 1.989550 4.421655 2.534771 4.700525 3.936200 6.629947 6.949989 3.455405 5.312233 5.369144 2.368191 5.781219 4.655224 7.557213 6.479166 0.000000 6.068171 3.397113 4.897672 7.201898 6.104428 5.797893 7.530909 4.576942 8.005119 8.620403 9.410204 9.940158 10.289892 2.163788 1.105348 5.403366 6.719005 8.525795 9.916546 10.794430 11.362792 2.549062 2.554179 7.857936 0.000000 5.105679 2.681192 4.676194 5.592983 4.840389 4.919651 6.162284 4.000860 6.476099 7.359589 7.856709 8.602080 8.816700 2.178356 1.103370 3.963636 5.938221 7.426142 8.302142 9.522346 9.865891 3.115033 2.548551 6.208062 1.790937 0.000000 4.771640 2.672575 4.670144 6.554289 5.048962 4.895105 6.492073 3.983294 7.141743 7.455429 8.537009 8.801297 9.277833 2.176609 1.103066 4.397329 5.902961 7.264198 9.157782 9.589269 10.358728 2.549326 3.114386 7.317540 1.791512 1.789610 0.000000 1.2845356 0.2763363 0.2526168 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 5862 LenP2D= 19446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.42D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -726.000562529276 -725.973829020063 0.026733509214 -726.176877319121 -0.203048299059 -726.048261229846 0.128616089276 -726.259016151948 -0.210754922102 -726.284223355180 -0.025207203232 -726.285036159723 -0.000812804544 -726.285162252180 -0.000126092456 -726.285174253900 -0.000012001721 -726.285175875622 -0.000001621722 -726.285102662292 0.000073213331 -726.285102860432 -0.000000198141 -726.285102771746 0.000000088686 -726.285102945111 -0.000000173365 -726.285102952609 -0.000000007499 -726.285102953134 -0.000000000525 -726.285102953146 -0.000000000012 -726.285102953157 -0.000000000011 -726.285102953 18 7.241060393209e+02 -3.634419048400e+03 1.216263962049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699393. IVT= 111868 IEndB= 111868 NGot= 2818572288 MDV= 2702552496 LenX= 2702552496 LenY= 2702521779 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.56734987e-01 -2.01059244e+00 -4.81730728e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.008893469 0.069694965 -0.002048765 -0.013552695 -0.012702055 -0.002355026 0.032112723 0.025723882 0.004405371 0.033125982 -0.003442640 0.001362350 -0.012714575 -0.039550569 -0.000609901 -0.003536026 -0.018247443 0.006236521 0.019364062 0.009387266 -0.006625660 -0.016285245 -0.010522667 0.002611280 -0.018747645 0.002144005 -0.001720103 -0.004956962 0.004316665 -0.003127716 -0.012833745 -0.003669065 0.001831142 -0.011104807 0.009285790 -0.004313104 -0.008436052 -0.004601866 0.002173029 0.029872366 -0.010520241 -0.006424608 -0.007793086 -0.004832673 -0.000362489 0.004628428 0.000122827 -0.008327931 -0.004749706 -0.003212455 0.007896295 0.004345868 0.004627379 -0.000912252 -0.000221077 -0.007709607 0.003594708 -0.004707672 0.003536567 -0.001468251 -0.005812981 -0.002488875 0.001181837 0.003106357 0.007331030 -0.001624683 0.004215502 0.005427092 0.004614219 -0.000703982 -0.014259794 0.006428878 0.006457202 -0.000320766 -0.000998718 -0.000360575 -0.004393138 0.004718796 -0.001818192 -0.001123614 -0.006135219 0.069694965 0.013168653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -726.315327091523 -726.315351405662 -0.000024314139 -726.315350850786 0.000000554875 -726.315351540713 -0.000000689927 -726.315351543692 -0.000000002979 -726.315351556491 -0.000000012799 -726.315351556891 -0.000000000400 -726.315351556951 -0.000000000060 -726.315351556941 0.000000000011 -726.315351557 9 7.229271302119e+02 -3.580437456180e+03 1.190068937949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699393. IVT= 111868 IEndB= 111868 NGot= 2818572288 MDV= 2702552496 LenX= 2702552496 LenY= 2702521779 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808505 -18.805478 -18.787079 -18.764290 -10.032379 -9.980362 -9.970887 -9.968053 -9.959514 -9.925665 -9.919854 -9.918906 -9.913308 -9.909823 -9.896751 -1.012566 -0.983047 -0.975298 -0.933004 -0.786588 -0.711379 -0.706479 -0.681599 -0.651765 -0.607278 -0.577822 -0.572704 -0.535263 -0.513933 -0.501763 -0.469255 -0.460135 -0.437671 -0.428407 -0.420066 -0.400135 -0.397559 -0.382691 -0.378576 -0.368711 -0.358185 -0.352487 -0.348883 -0.345382 -0.323963 -0.319724 -0.307757 -0.305246 -0.302332 -0.290360 -0.259965 -0.239264 -0.233998 -0.219021 -0.205351 -0.072749 -0.047111 -0.036071 0.018692 0.041943 0.051228 0.069000 0.084227 0.087805 0.103057 0.105539 0.121716 0.127767 0.137162 0.140381 0.152356 0.161269 0.162888 0.170044 0.172930 0.178764 0.187605 0.196172 0.210538 0.227911 0.236985 0.246450 0.253186 0.261996 0.265708 0.269164 0.270017 0.280365 0.284589 0.298711 0.313407 0.319162 0.326776 0.337222 0.351604 0.356250 0.363965 0.370851 0.374256 0.382965 0.387647 0.396338 0.403009 0.407040 0.413229 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13276 0.85888 0.97987 0.97177 1.24707 1.09454 0.95894 0.42783 0.33115 0.27815 1.13241 0.85926 0.95302 0.89813 1.04429 1.16893 1.20055 0.24418 0.36426 0.39248 1.13255 0.85914 0.97837 0.85470 1.22994 1.09392 1.04548 0.38717 0.37737 0.28386 1.13230 0.85946 0.94693 0.89925 1.16415 1.00689 1.28566 0.41495 0.23434 0.50006 1.17440 0.81391 0.75971 0.62349 0.91345 0.85883 0.79861 0.07463 0.09744 0.09687 1.17440 0.81393 0.76059 0.61051 0.89988 0.91640 0.76249 0.10197 0.13220 0.05664 1.17431 0.81394 0.75223 0.40399 0.89531 0.90157 0.82381 -0.14345 -0.11972 0.19096 1.17462 0.81398 0.80871 0.22124 0.88884 0.75949 0.80097 0.02765 0.12548 0.09296 1.17445 0.81387 0.77155 0.35812 0.88919 0.81474 0.82346 0.01567 0.02257 0.17579 1.17439 0.81403 0.75292 0.55971 0.91997 0.91632 0.77374 0.01657 0.17327 0.22545 1.17432 0.81415 0.74494 0.53269 0.89511 0.91880 0.82126 0.04830 0.17176 0.26569 1.17438 0.81418 0.75156 0.52705 0.91583 0.91108 0.78765 0.04111 0.10800 0.22358 1.17443 0.81416 0.75756 0.52019 0.93642 0.89267 0.76951 0.13569 -0.00798 0.20983 1.17445 0.81421 0.75152 0.59943 0.68112 0.94497 0.94674 0.04860 0.13853 0.12254 1.17421 0.81437 0.72622 0.68313 0.92111 0.90419 0.89661 0.19987 0.18314 0.16952 0.50903 0.20886 0.51020 0.22487 0.51093 0.22147 0.51289 0.26738 0.51521 0.25358 0.51541 0.25463 0.51270 0.25619 0.51277 0.25705 0.48287 0.15559 0.50715 0.28139 0.50869 0.26157 0.50818 0.25500 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.280964 -0.257503 -0.242500 -0.443997 -0.211349 -0.229006 0.307067 0.286066 0.140580 -0.326371 -0.387040 -0.254413 -0.202481 -0.222113 -0.672362 0.282109 0.264930 0.267597 0.219722 0.231214 0.229962 0.231114 0.230185 0.361532 0.211461 0.229739 0.236821 0.00000 -6.70101768e-01 -1.36917381e+00 1.51480475e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7032 -3.4801 0.3850 3.8936 -66.6826 -77.7634 -96.0262 -2.3720 -7.2788 -4.6657 13.4748 2.3940 -15.8688 -2.3720 -7.2788 -4.6657 11.2324 10.8695 3.3521 -32.9647 -23.6409 -7.8485 -7.0289 2.8189 11.0013 5.2837 -3932.2084 -658.4282 -376.3657 -76.6016 -62.3508 70.7711 -49.5233 23.2540 -10.2341 -813.1624 -898.2840 -195.9031 -72.5159 -19.8519 -16.8758 0 -726.3153516 5.94E-9 3.412E-5 10.0181774,1.7798998,-11.7980771,-1.7635265,-5.411594,-3.4688533 C01 [X(C11H12O4)] -0.6701018 -1.3691738 0.1514805 @ -0.000007572 0.000031582 -0.000138407 0.000053089 0.000009218 0.000081884 -0.000017245 -0.000007637 -0.000007285 -0.000046320 0.000012076 -0.000044435 0.000027705 -0.000021626 0.000001351 -0.000056638 0.000005667 0.000138402 -0.000058982 0.000030320 -0.000002984 0.000070226 -0.000026095 -0.000058422 0.000071293 -0.000043162 0.000023101 -0.000005608 0.000023269 -0.000001916 -0.000015305 0.000013320 -0.000015783 -0.000009596 -0.000018006 0.000014036 0.000001178 -0.000005814 0.000007212 -0.000092322 0.000031153 -0.000015173 0.000024719 -0.000007580 -0.000014348 0.000002869 -0.000011125 0.000003883 0.000019588 -0.000000781 0.000013500 0.000020489 -0.000010043 -0.000001116 0.000002822 -0.000011300 -0.000000488 0.000000910 0.000004117 -0.000001581 0.000001365 0.000002803 -0.000003510 0.000007038 0.000006574 0.000001014 0.000007378 -0.000014860 -0.000003780 0.000013142 0.000008126 0.000023473 -0.000003807 0.000000213 0.000004479 -0.000005878 -0.000002628 -0.000004852 -0.000004538 0.000002220 0.000001744 196.11529999999993 AuxInfo=1/0/N:15,14,12,13,10,11,7,9,5,6,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.1/rA:27OOO1OCCC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s2s3s6;s4s7;s7;s9;s10;s11s12;s2;s14;s5;s6;s10;s11;s12;s13;s14;s14;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000111437 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:15,14,12,13,10,11,7,9,5,6,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.1/rA:27OOO1OCCC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s2s3s6;s4s7;s7;s9;s10;s11s12;s2;s14;s5;s6;s10;s11;s12;s13;s14;s14;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16204.inp" -scrdir="/scratch/" chk=000111437-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 000111437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 16 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 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 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000034 0.013972 0.004107 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.572383e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 941.1260076635 174 408 174 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:15,14,12,13,10,11,7,9,5,6,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.1/rA:27OOO1OCCC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s2s3s6;s4s7;s7;s9;s10;s11s12;s2;s14;s5;s6;s10;s11;s12;s13;s14;s14;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.887828 0.000000 3.670877 2.336182 0.000000 4.279637 4.699491 5.521173 0.000000 1.504658 2.906699 3.744617 2.791731 0.000000 1.506761 2.402059 2.429905 3.954108 1.517713 0.000000 2.552303 4.370704 4.885891 2.407290 1.492231 2.622681 0.000000 2.582599 1.387944 1.255242 4.653376 2.637291 1.501181 3.941242 0.000000 3.851720 5.109789 5.689887 1.409132 2.519571 3.718066 1.420562 4.809470 0.000000 2.929684 5.349843 5.586423 3.701242 2.540526 3.260631 1.415077 4.743914 2.436441 0.000000 5.011091 6.508069 6.923846 2.473895 3.825073 4.938704 2.466463 6.120883 1.413504 2.822749 0.000000 4.337175 6.697376 6.836007 4.229426 3.837291 4.599991 2.461583 6.066927 2.821339 1.411957 2.449528 0.000000 5.202273 7.189725 7.420809 3.750290 4.335138 5.293457 2.843080 6.652962 2.442709 2.443517 1.412415 1.413948 0.000000 4.336820 1.497670 2.765373 5.847272 4.382331 3.784155 5.823681 2.447166 6.446928 6.834553 7.850052 8.171209 8.613237 0.000000 5.009803 2.423943 4.252824 6.241593 5.031584 4.813215 6.461256 3.714310 6.975718 7.542129 8.384025 8.861927 9.230272 1.524213 0.000000 2.186678 2.567510 3.976113 2.509971 1.095541 2.224996 2.214855 2.800220 2.759958 3.452068 4.152195 4.642345 4.918076 3.931607 4.327659 0.000000 2.200660 3.364513 2.628394 4.403906 2.257382 1.096288 2.832832 2.182173 3.937319 3.113981 4.955367 4.323749 5.109665 4.621128 5.786857 3.152809 0.000000 2.516994 5.233465 5.384008 4.563062 2.731598 3.087377 2.157823 4.572337 3.420669 1.095573 3.917792 2.187297 3.443466 6.706918 7.457762 3.736483 2.873308 0.000000 5.985608 7.208748 7.662880 2.731331 4.700963 5.833273 3.459333 6.896307 2.182325 3.920665 1.097920 3.445485 2.182040 8.466568 8.930923 4.857305 5.884245 5.015649 0.000000 4.960927 7.509392 7.523197 5.323854 4.716401 5.318518 3.450441 6.811426 3.915905 2.177707 3.441948 1.094591 2.180404 8.989499 9.714194 5.587442 4.922181 2.524383 4.350812 0.000000 6.269584 8.279840 8.450333 4.640825 5.430382 6.363070 3.938372 7.723172 3.433383 3.439020 2.172505 2.182310 1.095303 9.695674 10.306833 5.993211 6.116035 4.355391 2.504922 2.517364 0.000000 4.609811 2.119309 2.704528 6.728002 4.949508 4.083466 6.403888 2.691689 7.183491 7.257557 8.568958 8.629478 9.209366 1.104941 2.201010 4.685319 4.784976 6.978342 9.260567 9.359598 10.295662 0.000000 4.944793 2.120742 2.707260 5.785355 4.725591 4.102227 6.058185 2.707570 6.511213 7.148031 7.880550 8.415080 8.733526 1.105167 2.202031 4.270373 4.818140 7.136098 8.404891 9.279992 9.788593 1.790549 0.000000 5.260467 5.577460 6.367435 0.988923 3.777555 4.918638 3.250023 5.564452 1.989549 4.421655 2.534771 4.700525 3.936200 6.629947 6.949989 3.455405 5.312233 5.369144 2.368191 5.781219 4.655224 7.557214 6.479166 0.000000 6.068171 3.397113 4.897671 7.201898 6.104428 5.797893 7.530910 4.576943 8.005119 8.620404 9.410204 9.940158 10.289892 2.163789 1.105348 5.403366 6.719005 8.525796 9.916546 10.794431 11.362792 2.549062 2.554178 7.857936 0.000000 5.105679 2.681191 4.676194 5.592983 4.840389 4.919650 6.162284 4.000860 6.476099 7.359589 7.856710 8.602080 8.816699 2.178356 1.103370 3.963636 5.938220 7.426142 8.302142 9.522347 9.865891 3.115032 2.548551 6.208062 1.790937 0.000000 4.771640 2.672575 4.670144 6.554289 5.048961 4.895105 6.492073 3.983294 7.141742 7.455429 8.537009 8.801296 9.277832 2.176609 1.103066 4.397329 5.902961 7.264198 9.157782 9.589269 10.358728 2.549327 3.114385 7.317540 1.791513 1.789609 0.000000 C11H12O4 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 0 196.11529999999993 AuxInfo=1/0/N:15,14,12,13,10,11,7,9,5,6,8,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,13.1/rA:27OOO1OCCC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s1s5;s5;s2s3s6;s4s7;s7;s9;s10;s11s12;s2;s14;s5;s6;s10;s11;s12;s13;s14;s14;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2845354 0.2763363 0.2526168 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= 6555 NPrTT= 33762 LenC2= 5862 LenP2D= 19446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.42D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -726.045699573164 -725.989413539174 0.056286033989 -726.196495059706 -0.207081520532 -726.192813067927 0.003681991778 -726.290848429493 -0.098035361566 -726.314254887137 -0.023406457644 -726.315048639364 -0.000793752227 -726.315328647453 -0.000280008089 -726.315340969726 -0.000012322274 -726.315351294109 -0.000010324383 -726.315350922800 0.000000371309 -726.315351471512 -0.000000548712 -726.315351474710 -0.000000003199 -726.315351496497 -0.000000021786 -726.315351498720 -0.000000002223 -726.315351498820 -0.000000000100 -726.315351498824 -0.000000000004 -726.315351499 17 7.229271353660e+02 -3.580437382420e+03 1.190068887892e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595620. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.79D-15 1.19D-09 XBig12= 3.04D+02 7.97D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.79D-15 1.19D-09 XBig12= 9.33D+01 1.97D+00. 81 vectors produced by pass 2 Test12= 7.79D-15 1.19D-09 XBig12= 4.37D-01 6.29D-02. 81 vectors produced by pass 3 Test12= 7.79D-15 1.19D-09 XBig12= 2.54D-04 1.39D-03. 59 vectors produced by pass 4 Test12= 7.79D-15 1.19D-09 XBig12= 3.70D-08 1.79D-05. 5 vectors produced by pass 5 Test12= 7.79D-15 1.19D-09 XBig12= 3.55D-12 2.77D-07. 3 vectors produced by pass 6 Test12= 7.79D-15 1.19D-09 XBig12= 9.96D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 391 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.465 -2.618 126.921 -1.152 5.290 86.627 295.077 -1.845 251.417 -7.328 15.125 167.702 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1185.500S Wed Aug 9 13:52:55 2017 -18.80850 -18.80548 -18.78708 -18.76429 -10.03238 -9.98036 -9.97089 -9.96805 -9.95951 -9.92567 -9.91985 -9.91891 -9.91331 -9.90982 -9.89675 -1.01257 -0.98305 -0.97530 -0.93300 -0.78659 -0.71138 -0.70648 -0.68160 -0.65177 -0.60728 -0.57782 -0.57270 -0.53526 -0.51393 -0.50176 -0.46925 -0.46014 -0.43767 -0.42841 -0.42007 -0.40013 -0.39756 -0.38269 -0.37858 -0.36871 -0.35819 -0.35249 -0.34888 -0.34538 -0.32396 -0.31972 -0.30776 -0.30525 -0.30233 -0.29036 -0.25996 -0.23926 -0.23400 -0.21902 -0.20535 -0.07275 -0.04711 -0.03607 0.01869 0.04194 0.05123 0.06900 0.08423 0.08780 0.10306 0.10554 0.12172 0.12777 0.13716 0.14038 0.15235 0.16127 0.16289 0.17004 0.17293 0.17876 0.18760 0.19617 0.21054 0.22791 0.23698 0.24644 0.25318 0.26200 0.26571 0.26917 0.27002 0.28037 0.28459 0.29871 0.31341 0.31916 0.32677 0.33723 0.35160 0.35625 0.36396 0.37085 0.37425 0.38296 0.38765 0.39634 0.40300 0.40705 0.41323 0.42408 0.44314 0.45120 0.46317 0.47268 0.48403 0.50683 0.51664 0.52701 0.53852 0.54183 0.60755 0.60969 0.63575 0.66061 0.68293 0.69503 0.70834 0.72063 0.74003 0.76522 0.78705 0.80320 0.81991 0.83146 0.85336 0.86140 0.87380 0.90900 0.92349 0.93449 0.95166 0.96645 0.97651 0.98848 1.01965 1.03850 1.06313 1.07815 1.08427 1.10588 1.13142 1.15569 1.17944 1.20555 1.26281 1.26888 1.33321 1.39615 1.45708 1.64457 1.67839 1.70786 1.73488 22.26221 22.39165 22.48582 22.51178 22.56524 22.58919 22.61430 22.62504 22.65692 22.68687 22.76886 41.49686 41.50210 41.50728 41.54473 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.280974 -0.257498 -0.242499 -0.443990 -0.211328 -0.228996 0.307065 0.286049 0.140570 -0.326381 -0.387033 -0.254417 -0.202485 -0.222116 -0.672366 0.282108 0.264934 0.267601 0.219718 0.231215 0.229963 0.231114 0.230188 0.361531 0.211462 0.229740 0.236822 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O C C C C C C C C C C C -0.280974 -0.257498 -0.242499 -0.082459 0.070780 0.035938 0.307065 0.286049 0.140570 -0.058779 -0.167315 -0.023202 0.027479 0.239187 0.005658 0.00000 6.81020407e-01 1.36718048e+00 1.16845996e-01 1.86464635e+02 -2.61758416e+00 1.26921391e+02 -1.15239908e+00 5.29035228e+00 8.66270447e+01 -9.3171 -2.9472 0.0008 0.0009 0.0010 2.9177 20.4141 33.0473 56.0515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3012 32.9698 56.0488 63.1372 88.5546 111.6154 147.9562 188.4345 221.5050 242.0810 268.2617 282.9459 341.0830 351.9945 359.8430 442.1284 473.3186 484.8650 514.0837 547.2613 591.9249 641.3395 678.0554 730.9676 757.3112 763.3658 784.3064 798.8954 804.3477 818.8677 846.8745 855.5218 926.1807 945.0877 980.5827 1025.1883 1035.0580 1061.3586 1070.6688 1089.9547 1113.4298 1134.3257 1147.7488 1162.3450 1171.3949 1211.4011 1236.5253 1249.2263 1251.5843 1282.0773 1305.4467 1358.2184 1378.3340 1397.9535 1402.3054 1439.6742 1462.4428 1473.1411 1486.1263 1494.1358 1603.3294 1617.6301 1622.5021 2997.2550 3010.7426 3070.2386 3093.5251 3110.1013 3115.4525 3130.9525 3137.1739 3138.9170 3150.3509 3169.9596 3588.5657 4.7098 4.1354 5.8022 2.5365 4.1037 4.6121 3.1562 4.9112 2.8538 1.8864 3.5560 4.9422 3.4237 1.2357 4.0127 5.5163 3.5485 5.1254 7.5439 3.7380 6.9879 5.2585 6.4758 3.6843 1.3673 6.6617 5.2825 1.1203 4.6733 5.5643 1.9251 2.8664 3.7116 1.4503 1.3159 2.5142 2.0523 1.4603 1.9752 1.2631 2.2281 1.4589 1.3796 2.2953 1.0981 1.8562 3.1621 1.1384 2.0906 1.4181 1.3464 1.4282 2.9699 5.1393 1.2860 2.4259 1.0398 1.0631 1.0679 2.7851 6.5899 6.9548 9.9829 1.0360 1.0582 1.1068 1.0984 1.1025 1.0887 1.0922 1.0877 1.0874 1.0936 1.1003 1.0661 0.0011 0.0026 0.0107 0.0060 0.0190 0.0339 0.0407 0.1027 0.0825 0.0651 0.1508 0.2331 0.2347 0.0902 0.3061 0.6353 0.4684 0.7099 1.1747 0.6596 1.4426 1.2743 1.7542 1.1598 0.4620 2.2872 1.9145 0.4213 1.7814 2.1983 0.8135 1.2361 1.8759 0.7632 0.7455 1.5569 1.2954 0.9692 1.3341 0.8841 1.6275 1.1060 1.0708 1.8271 0.8878 1.6049 2.8486 1.0467 1.9295 1.3734 1.3519 1.5523 3.3243 5.9175 1.4900 2.9624 1.3102 1.3593 1.3896 3.6633 9.9811 10.7224 15.4838 5.4835 5.6513 6.1468 6.1934 6.2834 6.2257 6.3084 6.3072 6.3123 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