Gaussian 09 GINC-KIMIK2022 CBGUSER 000271969 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,5,7,4,3,1,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29OOO1CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s5;s8;s9;s6;s10s11;s12;s2;s6;s8;s9;s10;s11;s1;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4666.inp" -scrdir="/scratch/" chk=000271969.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271969 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 4 21 7 15 7 5 6 7 8 9 12 16 10 17 11 18 13 19 13 20 14 22 23 24 25 26 27 28 29 1.4305 0.9891 1.3741 1.4536 1.2044 1.5222 1.5056 1.5538 1.4019 1.4007 1.3364 1.091 1.397 1.0928 1.3977 1.092 1.3991 1.089 1.3983 1.0887 1.4886 1.0964 1.0887 1.0985 1.1001 1.1003 1.0948 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 4 7 1 1 1 5 5 6 4 4 8 4 4 12 2 2 3 5 5 10 5 5 11 8 8 13 9 9 13 6 6 14 10 10 11 12 12 12 24 24 25 2 2 2 27 27 28 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 21 15 5 6 7 6 7 7 8 9 9 12 16 16 3 4 4 10 17 17 11 18 18 13 19 19 13 20 20 14 22 22 11 23 23 24 25 26 25 26 26 27 28 29 28 29 29 110.8728 117.0678 110.9819 107.2562 108.6116 111.5144 109.3807 109.0194 120.63 119.3105 120.0301 123.0339 113.7738 123.1904 122.6378 108.1348 129.2093 119.818 120.2953 119.8867 119.9212 119.6486 120.4271 120.1853 119.7909 120.0238 120.0984 119.8376 120.0636 123.4916 121.1279 115.3804 119.9406 120.0064 120.0527 113.2992 110.9489 110.9121 107.1394 107.091 107.1518 102.5867 109.316 109.5134 112.0339 112.1918 110.8522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 21 21 21 15 15 7 7 7 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 9 9 4 4 8 8 4 4 16 16 5 5 17 17 5 5 18 18 8 8 19 19 9 9 20 20 6 6 6 22 22 22 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 4 4 4 7 7 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 5 6 7 3 4 27 28 29 8 9 8 9 8 9 12 16 12 16 12 16 2 3 2 3 2 3 10 17 10 17 11 18 11 18 14 22 14 22 13 19 13 19 13 20 13 20 11 23 11 23 10 23 10 23 24 25 26 24 25 26 69.0244 -168.9418 -51.2519 1.6351 -179.7817 -179.0884 61.8609 -59.7662 -163.4803 18.4906 77.0026 -101.0265 -43.6617 138.3092 -7.8139 172.6739 113.8867 -65.6254 -125.2376 55.2503 22.5303 -159.0095 -98.7345 79.7257 139.0928 -42.447 -178.8758 1.0385 -0.8609 179.0535 178.9533 -0.4091 0.9121 -178.4503 -179.484 0.6469 -0.0175 -179.8866 0.266 -179.8368 -179.6487 0.2485 -0.3678 179.8777 178.9896 -0.7649 0.2775 -179.9312 -179.6195 0.1719 -0.2267 179.9821 179.5273 -0.264 -0.3263 120.234 -120.7973 179.5497 -59.89 59.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6526 LenP2D= 21844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.99D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00370 0.00562 0.00755 0.00916 0.00959 0.01476 0.01664 0.01723 0.02022 0.02073 0.02100 0.02105 0.02110 0.02111 0.02116 0.02117 0.02218 0.02910 0.04063 0.07175 0.07373 0.07702 0.07929 0.08537 0.10223 0.10654 0.14674 0.15491 0.15970 0.15999 0.16000 0.16000 0.16001 0.16004 0.16010 0.16018 0.16049 0.16083 0.16093 0.16468 0.17875 0.18717 0.21923 0.22003 0.22026 0.22109 0.23345 0.24554 0.25376 0.27673 0.30100 0.30580 0.32567 0.33642 0.33669 0.33805 0.33880 0.34076 0.34258 0.34291 0.34349 0.34659 0.34779 0.34842 0.34937 0.34967 0.34968 0.35612 0.39401 0.41581 0.41958 0.42186 0.45658 0.45902 0.46294 0.47959 0.49581 0.51168 0.58397 0.87370 RFO step: Lambda=-1.16135596D-07. 1 2 3 0.00204485 0.00000211 0.00000000 0.00000142 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.75794 1.87684 2.64374 2.80467 2.35776 2.94391 2.89111 2.93419 2.67940 2.67401 2.55892 2.07310 2.66990 2.07098 2.67008 2.06713 2.67249 2.07102 2.67186 2.07138 2.85565 2.07444 2.07096 2.08669 2.09319 2.09302 2.07597 2.08302 2.08331 1.88144 2.02758 1.93430 1.90197 1.93015 1.91428 1.88651 1.89624 2.11879 2.07705 2.08627 2.15755 2.00188 2.12355 2.14931 1.92648 2.20713 2.09619 2.09590 2.09102 2.09756 2.07015 2.11546 2.10031 2.08746 2.09542 2.10018 2.08832 2.09468 2.17221 2.05678 2.05417 2.08584 2.09858 2.09876 1.95285 1.93514 1.93557 1.88738 1.88838 1.86121 1.83186 1.91670 1.91643 1.94337 1.94272 1.91140 1.64220 -2.53289 -0.44962 -0.00812 3.11025 3.12792 1.03723 -1.06548 -2.96161 0.23008 1.22080 -1.87071 -0.84388 2.34780 0.00049 -3.11987 2.12081 -0.99955 -2.10375 1.05908 0.31140 -2.85437 -1.80890 1.30852 2.39813 -0.76764 -3.09990 0.05503 -0.00866 -3.13691 3.09980 -0.03394 0.00734 -3.12640 -3.11454 0.01870 0.00438 3.13763 0.00487 -3.13642 3.13316 -0.00812 -0.00223 -3.14085 3.13130 -0.00732 0.00029 3.14064 3.14157 -0.00126 -0.00161 3.14122 3.13700 -0.00335 -0.01845 2.09022 -2.12870 3.13147 -1.04304 1.02123 0.00004 0.00001 -0.00007 0.00004 0.00003 0.00005 -0.00001 -0.00012 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00007 0.00003 0.00000 -0.00003 -0.00003 -0.00001 0.00004 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00005 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00008 -0.00001 -0.00009 -0.00009 0.00017 -0.00015 -0.00011 -0.00013 -0.00004 0.00001 -0.00001 -0.00002 -0.00004 0.00002 -0.00004 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00004 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 0.00017 -0.00003 0.00000 -0.00002 -0.00014 0.00002 0.00000 0.00004 -0.00004 -0.00006 -0.00012 0.00018 -0.00010 0.00003 0.00006 0.00002 -0.00002 -0.00001 0.00001 0.00007 -0.00008 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00004 -0.00006 -0.00003 0.00009 -0.00002 -0.00001 0.00003 -0.00011 -0.00004 -0.00003 0.00008 0.00008 0.00003 -0.00006 0.00002 -0.00004 0.00005 0.00005 -0.00002 -0.00271 -0.00265 -0.00265 0.00011 -0.00025 -0.00049 -0.00053 -0.00049 0.00150 0.00133 0.00144 0.00128 0.00151 0.00134 -0.00194 -0.00195 -0.00176 -0.00177 -0.00193 -0.00194 0.00159 0.00122 0.00147 0.00110 0.00157 0.00119 -0.00017 -0.00029 0.00000 -0.00012 0.00011 0.00017 -0.00005 0.00000 0.00007 0.00049 0.00007 0.00049 0.00004 0.00002 0.00015 0.00014 0.00008 0.00005 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00004 -0.00006 -0.00001 -0.00003 0.00033 0.00032 0.00032 -0.00009 -0.00009 -0.00009 0.00005 0.00003 -0.00008 0.00010 0.00003 0.00020 0.00013 -0.00030 -0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00005 -0.00001 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00005 -0.00003 0.00021 0.00026 -0.00006 0.00008 -0.00015 -0.00012 0.00013 0.00011 0.00004 -0.00001 -0.00005 -0.00005 -0.00014 0.00018 -0.00009 0.00003 0.00006 0.00003 -0.00003 0.00000 0.00002 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00004 0.00007 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00006 0.00002 -0.00005 0.00005 -0.00004 -0.00004 0.00156 0.00142 0.00152 0.00002 0.00006 -0.00251 -0.00262 -0.00255 -0.00054 -0.00024 -0.00053 -0.00023 -0.00068 -0.00038 -0.00119 -0.00098 -0.00128 -0.00107 -0.00112 -0.00091 -0.00043 -0.00040 -0.00036 -0.00032 -0.00035 -0.00032 0.00021 0.00012 -0.00009 -0.00018 -0.00017 -0.00034 0.00013 -0.00005 0.00027 0.00031 0.00004 0.00008 -0.00001 0.00003 0.00009 0.00012 -0.00007 -0.00002 0.00011 0.00016 0.00006 0.00000 0.00002 -0.00004 -0.00002 0.00004 -0.00008 -0.00002 -0.00005 -0.00009 -0.00005 -0.00008 -0.00012 -0.00009 -0.00003 0.00002 -0.00016 0.00002 0.00019 0.00005 0.00002 -0.00044 -0.00006 0.00001 -0.00003 -0.00004 -0.00003 0.00001 -0.00005 -0.00003 -0.00007 -0.00002 -0.00004 -0.00002 0.00002 -0.00003 -0.00003 -0.00006 -0.00005 -0.00005 -0.00003 -0.00006 -0.00004 0.00015 0.00021 0.00011 0.00005 -0.00015 -0.00014 -0.00001 0.00014 0.00004 0.00004 -0.00008 -0.00011 -0.00026 0.00036 -0.00019 0.00006 0.00012 0.00005 -0.00004 -0.00001 0.00003 0.00003 -0.00006 0.00002 -0.00002 0.00000 0.00003 -0.00006 0.00003 -0.00009 -0.00008 0.00016 -0.00004 -0.00001 0.00005 -0.00015 -0.00003 0.00000 0.00006 0.00009 0.00004 0.00000 0.00003 -0.00009 0.00011 0.00001 -0.00006 -0.00115 -0.00123 -0.00112 0.00013 -0.00019 -0.00300 -0.00315 -0.00304 0.00095 0.00109 0.00091 0.00105 0.00083 0.00096 -0.00313 -0.00293 -0.00305 -0.00284 -0.00305 -0.00285 0.00116 0.00082 0.00112 0.00078 0.00121 0.00087 0.00004 -0.00017 -0.00009 -0.00030 -0.00005 -0.00018 0.00007 -0.00005 0.00034 0.00080 0.00012 0.00057 0.00003 0.00006 0.00024 0.00026 0.00000 0.00003 0.00013 0.00015 0.00004 0.00000 0.00002 -0.00002 -0.00006 -0.00002 -0.00009 -0.00005 0.00028 0.00024 0.00027 -0.00017 -0.00022 -0.00018 2.75791 1.87685 2.64358 2.80469 2.35795 2.94396 2.89113 2.93375 2.67933 2.67402 2.55889 2.07306 2.66986 2.07098 2.67003 2.06710 2.67242 2.07100 2.67182 2.07136 2.85567 2.07442 2.07093 2.08663 2.09314 2.09296 2.07594 2.08296 2.08327 1.88160 2.02779 1.93441 1.90202 1.92999 1.91413 1.88650 1.89638 2.11883 2.07709 2.08619 2.15744 2.00163 2.12391 2.14912 1.92654 2.20725 2.09624 2.09586 2.09101 2.09759 2.07017 2.11540 2.10033 2.08744 2.09542 2.10020 2.08826 2.09472 2.17212 2.05671 2.05433 2.08580 2.09857 2.09881 1.95270 1.93511 1.93557 1.88744 1.88847 1.86125 1.83186 1.91673 1.91634 1.94348 1.94273 1.91135 1.64105 -2.53412 -0.45074 -0.00799 3.11006 3.12492 1.03409 -1.06852 -2.96065 0.23116 1.22171 -1.86966 -0.84305 2.34877 -0.00263 -3.12279 2.11776 -1.00239 -2.10680 1.05623 0.31256 -2.85355 -1.80778 1.30929 2.39934 -0.76677 -3.09986 0.05486 -0.00875 -3.13721 3.09974 -0.03412 0.00742 -3.12645 -3.11420 0.01950 0.00450 3.13820 0.00490 -3.13636 3.13340 -0.00786 -0.00223 -3.14082 3.13143 -0.00716 0.00033 3.14064 3.14159 -0.00128 -0.00167 3.14120 3.13691 -0.00340 -0.01817 2.09046 -2.12843 3.13130 -1.04326 1.02104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000021 0.007142 0.002045 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.786817e-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 R29 1 1 2 2 3 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 4 21 7 15 7 5 6 7 8 9 12 16 10 17 11 18 13 19 13 20 14 22 23 24 25 26 27 28 29 1.4594 0.9932 1.399 1.4842 1.2477 1.5578 1.5299 1.5527 1.4179 1.415 1.3541 1.097 1.4128 1.0959 1.4129 1.0939 1.4142 1.0959 1.4139 1.0961 1.5111 1.0977 1.0959 1.1042 1.1077 1.1076 1.0986 1.1023 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 4 7 1 1 1 5 5 6 4 4 8 4 4 12 2 2 3 5 5 10 5 5 11 8 8 13 9 9 13 6 6 14 10 10 11 12 12 12 24 24 25 2 2 2 27 27 28 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 21 15 5 6 7 6 7 7 8 9 9 12 16 16 3 4 4 10 17 17 11 18 18 13 19 19 13 20 20 14 22 22 11 23 23 24 25 26 25 26 26 27 28 29 28 29 29 107.7989 116.172 110.8271 108.9748 110.5893 109.68 108.0889 108.6467 121.3975 119.0064 119.5344 123.6184 114.6994 121.6707 123.1464 110.3791 126.4594 120.1027 120.0862 119.8067 120.1811 118.6106 121.2067 120.3389 119.6025 120.0586 120.3312 119.6522 120.0164 124.4584 117.8449 117.6951 119.51 120.2397 120.2503 111.8899 110.8753 110.9003 108.1389 108.196 106.6394 104.9577 109.8188 109.8034 111.347 111.3099 109.5154 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 21 21 21 15 15 7 7 7 1 1 6 6 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 9 9 4 4 8 8 4 4 16 16 5 5 17 17 5 5 18 18 8 8 19 19 9 9 20 20 6 6 6 22 22 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 4 4 4 7 7 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 5 6 7 3 4 27 28 29 8 9 8 9 8 9 12 16 12 16 12 16 2 3 2 3 2 3 10 17 10 17 11 18 11 18 14 22 14 22 13 19 13 19 13 20 13 20 11 23 11 23 10 23 10 23 24 25 26 24 25 94.0913 -145.1241 -25.7612 -0.4653 178.204 179.2168 59.4292 -61.0474 -169.6875 13.1824 69.9466 -107.1835 -48.3507 134.5192 0.0282 -178.7551 121.5134 -57.2699 -120.5358 60.6808 17.8419 -163.5434 -103.6422 74.9726 137.4026 -43.9826 -177.6113 3.1528 -0.496 -179.7319 177.6054 -1.9448 0.4208 -179.1294 -178.4501 1.0717 0.2511 179.7729 0.2789 -179.7034 179.517 -0.4653 -0.1278 -179.9577 179.4105 -0.4194 0.0166 179.9455 179.9988 -0.0723 -0.0924 179.9787 179.7369 -0.192 -1.0573 119.7608 -121.9656 179.4202 -59.7617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,5,7,4,3,1,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29OOO1CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s5;s8;s9;s6;s10s11;s12;s2;s6;s8;s9;s10;s11;s1;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.493353 0.000000 3.571286 2.263602 0.000000 1.430539 2.373073 2.496211 0.000000 2.433724 3.243442 3.226315 1.522206 0.000000 2.364590 3.557045 2.968086 1.505644 2.503022 0.000000 2.424780 1.374076 1.204433 1.553805 2.510216 2.491202 0.000000 3.726091 3.855950 3.159794 2.541016 1.401862 3.230094 2.935848 0.000000 2.753290 4.113415 4.568720 2.523190 1.400667 3.424347 3.705580 2.427429 0.000000 4.840845 5.049659 4.469220 3.822074 2.421692 4.480504 4.277954 1.397036 2.797563 0.000000 4.141724 5.249001 5.553964 3.811479 2.422481 4.623578 4.838313 2.799480 1.397683 2.421949 0.000000 2.675165 4.401539 4.148779 2.499312 3.513257 1.336366 3.580860 4.430176 4.065960 5.578863 5.296367 0.000000 5.008699 5.643099 5.514540 4.319565 2.797603 5.056753 5.069864 2.423815 2.422614 1.399137 1.398326 5.947191 0.000000 4.157620 5.745590 5.147404 3.891092 4.783690 2.489468 4.824016 5.497599 5.331550 6.571073 6.434572 1.488641 6.986461 0.000000 3.917960 1.453563 2.699864 3.744908 4.525028 4.788634 2.412189 4.856609 5.446663 5.977912 6.465708 5.654336 6.696363 6.893088 0.000000 3.344401 4.024033 2.763167 2.186704 2.846722 1.091009 2.737558 3.084344 3.962650 4.307891 4.974603 2.138328 5.118285 2.774574 5.078154 0.000000 4.110505 3.772349 2.474585 2.753228 2.169108 3.227330 2.671191 1.092798 3.419529 2.160408 3.892251 4.537456 3.412974 5.485492 4.561364 2.794557 0.000000 2.370486 4.224305 5.043514 2.712545 2.160424 3.551859 4.022059 3.414471 1.091958 3.889389 2.166048 3.867368 3.414780 5.169847 5.621032 4.326440 4.318420 0.000000 5.817152 5.752182 4.884750 4.695448 3.408168 5.248144 4.931369 2.156255 3.886573 1.089017 3.409123 6.404337 2.160630 7.288443 6.508138 4.887153 2.482629 4.978370 0.000000 4.760016 6.061110 6.572618 4.679257 3.408515 5.463275 5.779404 3.888219 2.157114 3.409266 1.088749 5.960896 2.160102 7.066855 7.290726 5.906090 4.980978 2.492428 4.309316 0.000000 0.989086 2.122344 3.756155 2.008232 2.711705 3.240523 2.551875 3.936518 2.896932 4.957218 4.182443 3.658519 5.058157 5.138787 3.471358 4.127604 4.361285 2.518238 5.925877 4.744694 0.000000 2.313907 4.415225 4.703244 2.743109 3.774482 2.121953 3.906912 4.925153 4.035710 6.025504 5.326272 1.096361 6.196530 2.194805 5.719161 3.111267 5.187926 3.551415 6.950911 5.846018 3.250622 0.000000 6.064233 6.660247 6.512718 5.408219 3.886265 6.109268 6.121818 3.409597 3.409135 2.160154 2.159917 6.969610 1.088665 7.946985 7.650527 6.121946 4.310226 4.314665 2.488476 2.488950 6.074850 7.213856 0.000000 4.754902 6.020576 4.998619 4.167214 4.944007 2.662674 4.924037 5.385841 5.670043 6.432416 6.673103 2.171749 7.012658 1.098539 7.074418 2.488704 5.212262 5.708783 7.011673 7.399535 5.716341 3.118454 7.940905 0.000000 4.667530 6.543643 6.057848 4.517384 5.184512 3.211210 5.651995 5.940013 5.486790 6.856421 6.470171 2.144129 7.095556 1.100093 7.778535 3.536815 6.077381 5.248898 7.601624 6.971556 5.650932 2.558717 7.983719 1.768976 0.000000 4.603709 6.056449 5.573531 4.523553 5.615542 3.213941 5.269308 6.381843 6.186951 7.532049 7.369401 2.143797 7.972908 1.100258 7.092611 3.542029 6.298075 5.926352 8.253089 7.986006 5.541808 2.553390 8.960344 1.768556 1.770500 0.000000 4.209386 2.001248 3.745016 4.364207 5.098394 5.514129 3.259380 5.577703 5.803368 6.612360 6.803566 6.251491 7.162867 7.552341 1.094798 5.946888 5.434553 5.838723 7.204046 7.514204 3.562467 6.137470 8.084581 7.853995 8.387128 7.702501 0.000000 4.324873 2.089005 2.720418 4.107609 5.115208 4.856617 2.707449 5.427493 6.146087 6.649611 7.247164 5.632427 7.466523 6.717126 1.094716 5.067165 4.978462 6.287300 7.139995 8.108659 4.064842 5.768791 8.454020 6.846209 7.685972 6.780210 1.815552 0.000000 4.544897 2.091323 2.675859 4.105380 4.586045 5.183720 2.695446 4.611453 5.572506 5.600949 6.413931 6.218597 6.426310 7.438348 1.094510 5.297796 4.223191 5.936443 5.979530 7.289425 4.102257 6.404624 7.306735 7.496145 8.315405 7.742496 1.817066 1.802598 0.000000 0.6538064 0.5001769 0.3581697 -9.95594 -9.91431 -9.90279 -9.90265 -9.90179 -9.90046 -9.89983 -9.89196 -9.89084 -9.88031 -1.04182 -0.96253 -0.94427 -0.78609 -0.73347 -0.70064 -0.68090 -0.67783 -0.64791 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1.05512 1.05815 1.07012 1.08813 1.09285 1.11126 1.14604 1.15154 1.20027 1.27777 1.28489 1.34144 1.36735 1.37769 1.38778 1.50683 1.67614 1.73057 1.83683 22.29758 22.45025 22.47918 22.50214 22.56055 22.56508 22.63106 22.65038 22.69316 22.69709 22.75626 22.80379 41.49187 41.55428 41.59187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81405 -18.77149 -18.75843 -10.03142 -9.97754 -9.95594 -9.91431 -9.90279 -9.90265 -9.90179 -9.90046 -9.89983 -9.89196 -9.89084 -9.88031 -1.04182 -0.96253 -0.94427 -0.78609 -0.73347 -0.70064 -0.68090 -0.67783 -0.64791 -0.59201 -0.55196 -0.54021 -0.51790 -0.50272 -0.48189 -0.47452 -0.44035 -0.42736 -0.41941 -0.40943 -0.40047 -0.39373 -0.38655 -0.37579 -0.36799 -0.36025 -0.35742 -0.33381 -0.32379 -0.32154 -0.31425 -0.30171 -0.29958 -0.28783 -0.27104 -0.25308 -0.23323 -0.22805 -0.21139 -0.20846 -0.04770 -0.03779 -0.03378 0.00171 0.03453 0.08139 0.08807 0.09705 0.10414 0.11530 0.12866 0.13209 0.13562 0.14355 0.15213 0.16335 0.16908 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AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,5,7,4,3,1,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29OOO1CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s5;s8;s9;s6;s10s11;s12;s2;s6;s8;s9;s10;s11;s1;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.587230 0.000000 3.658481 2.328673 0.000000 1.459439 2.425077 2.504005 0.000000 2.484673 3.346248 3.185233 1.557850 0.000000 2.433636 3.607788 2.960016 1.529907 2.524439 0.000000 2.476827 1.399006 1.247672 1.552707 2.517913 2.504109 0.000000 3.807952 4.027365 3.123090 2.595911 1.417876 3.201590 2.998287 0.000000 2.781840 4.190402 4.534195 2.562624 1.415023 3.503331 3.701755 2.447588 0.000000 4.930494 5.242635 4.440313 3.891325 2.452747 4.472304 4.350673 1.412848 2.824056 0.000000 4.190745 5.369454 5.523265 3.869397 2.451325 4.692317 4.861873 2.824338 1.412946 2.443145 0.000000 2.765718 4.430585 4.131861 2.543278 3.607805 1.354120 3.581673 4.455472 4.257086 5.635092 5.479355 0.000000 5.090020 5.818974 5.491213 4.395258 2.838340 5.094077 5.129860 2.452484 2.452184 1.414222 1.413887 6.075800 0.000000 4.271101 5.806275 5.161406 3.961008 4.875723 2.536296 4.865028 5.498520 5.523836 6.589257 6.609604 1.511146 7.086950 0.000000 4.058502 1.484170 2.750894 3.807743 4.607364 4.845630 2.447776 4.994182 5.511347 6.136452 6.564405 5.693228 6.841364 6.958989 0.000000 3.422603 4.125077 2.802652 2.224128 2.806953 1.097037 2.809950 2.969774 3.965589 4.196122 4.949451 2.144070 5.050206 2.802585 5.180222 0.000000 4.201024 3.953190 2.450688 2.805598 2.183876 3.167888 2.759782 1.095913 3.442520 2.176342 3.920220 4.503412 3.443039 5.423478 4.709963 2.661444 0.000000 2.347966 4.230054 5.001391 2.724366 2.163620 3.660740 3.979511 3.430879 1.093876 3.917749 2.189658 4.115317 3.450238 5.436276 5.632028 4.370689 4.335854 0.000000 5.916726 5.965368 4.861371 4.768108 3.443028 5.221066 5.020680 2.174157 3.919978 1.095935 3.438254 6.426588 2.180307 7.257975 6.687138 4.753376 2.498983 5.013631 0.000000 4.796857 6.164819 6.545574 4.736718 3.441643 5.553376 5.796621 3.920451 2.174941 3.438200 1.096128 6.181273 2.179712 7.289124 7.377253 5.902763 5.016341 2.522070 4.346906 0.000000 0.993179 1.990383 3.666877 2.000628 2.928983 3.215895 2.421353 4.167536 3.207030 5.268230 4.548529 3.638335 5.429955 5.136164 3.388032 4.121841 4.516987 2.779494 6.228751 5.122795 0.000000 2.340813 4.361921 4.632641 2.730885 3.870363 2.104116 3.833128 4.967805 4.254987 6.118658 5.556200 1.097748 6.372956 2.242894 5.687010 3.097396 5.162938 3.837619 7.014243 6.124256 3.179242 0.000000 6.151242 6.849577 6.495348 5.491074 3.934246 6.150153 6.191753 3.445787 3.445624 2.182225 2.182036 7.103560 1.095906 8.047366 7.809161 6.052081 4.347837 4.359199 2.515079 2.514320 6.470173 7.404598 0.000000 4.855009 6.087823 5.010445 4.219276 4.975607 2.690643 4.969669 5.313356 5.785443 6.358582 6.756534 2.178785 7.015341 1.104227 7.143424 2.498029 5.086063 5.899149 6.883472 7.526009 5.700652 3.147366 7.936123 0.000000 4.734204 6.599089 6.082771 4.580831 5.293456 3.256476 5.692313 5.971937 5.699746 6.912008 6.677737 2.168731 7.233063 1.107668 7.844465 3.565666 6.050827 5.533301 7.613813 7.230061 5.665346 2.615331 8.125369 1.791037 0.000000 4.757348 6.107596 5.579586 4.602601 5.719795 3.268390 5.305832 6.386519 6.402842 7.556091 7.569208 2.168976 8.089505 1.107577 7.146813 3.584008 6.228660 6.225655 8.220815 8.240805 5.519155 2.608455 9.077287 1.791609 1.776585 0.000000 4.407047 2.061854 3.814037 4.484111 5.274876 5.615384 3.324894 5.811474 5.974673 6.885797 7.024875 6.333288 7.435084 7.650383 1.098555 6.083115 5.657678 5.944952 7.496486 7.725408 3.566242 6.153332 8.377482 7.950905 8.487816 7.780950 0.000000 4.511737 2.127710 2.721352 4.166618 5.166842 4.899690 2.729980 5.484212 6.209385 6.720272 7.323776 5.660238 7.551469 6.767969 1.102288 5.145937 5.022867 6.333384 7.207601 8.189193 3.973505 5.739925 8.546331 6.895294 7.738570 6.824067 1.817540 0.000000 4.645259 2.127628 2.748423 4.153400 4.624423 5.241065 2.741479 4.728942 5.565389 5.727372 6.435140 6.264629 6.510717 7.517210 1.102439 5.404193 4.386136 5.869686 6.144336 7.287415 4.032734 6.377634 7.402856 7.578271 8.396701 7.811149 1.817262 1.800643 0.000000 0.6408143 0.4793883 0.3495363 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= 174 175 175 176 176 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6507 LenP2D= 21702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.86D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.107350479935 -690.102840560667 0.004509919267 -690.317969411629 -0.215128850961 -690.373340126090 -0.055370714462 -690.421163843400 -0.047823717309 -690.423665067618 -0.002501224219 -690.423940491106 -0.000275423488 -690.424028478097 -0.000087986991 -690.424033510333 -0.000005032237 -690.424074725379 -0.000041215046 -690.424074693093 0.000000032287 -690.424075029820 -0.000000336728 -690.424075108165 -0.000000078345 -690.424075120666 -0.000000012501 -690.424075121457 -0.000000000791 -690.424075121491 -0.000000000034 -690.424075121496 -0.000000000005 -690.424075121 17 6.878419032693e+02 -3.587672906437e+03 1.221724739729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.88480608e-01 -5.42532565e-01 4.37722162e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004212849 0.008754992 0.021452917 -0.003408204 0.002528724 0.016563658 0.011442697 -0.015202958 -0.067375909 0.006202944 -0.009591844 0.001386474 0.002651515 -0.001889660 -0.003187023 -0.008659251 -0.008682008 -0.007383332 -0.012029697 0.022851611 0.050681844 0.003402535 -0.003777463 -0.008009752 0.002717729 0.003353767 0.009590550 -0.004467110 -0.002015186 -0.008380468 -0.004274274 0.004021507 0.006096729 0.008586902 0.009586682 0.007207829 -0.011140826 0.002049295 -0.002041244 0.006320204 0.007598542 -0.006620038 -0.000562340 -0.003941976 0.004986540 0.001634971 0.002297341 -0.004070832 0.001046493 -0.001200932 -0.001275298 0.001632177 -0.000026029 0.000714419 -0.002163551 -0.001139413 -0.003953391 -0.002605484 0.002296330 0.003459566 0.000747320 -0.002312355 -0.003427758 -0.003178918 -0.004342255 -0.000019886 -0.004862244 0.001003454 -0.000715002 -0.001690369 -0.001781779 -0.003879525 0.000049397 0.004941453 0.002263202 0.004721612 0.000640925 0.002209775 0.001307285 -0.006983309 -0.000024254 0.004122600 -0.003771294 -0.002572455 -0.001756963 -0.005266160 -0.003677335 0.067375909 0.011038640 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.434618291803 -690.434640564808 -0.000022273005 -690.434640430461 0.000000134347 -690.434640680336 -0.000000249876 -690.434640691823 -0.000000011487 -690.434640701181 -0.000000009357 -690.434640701507 -0.000000000327 -690.434640701514 -0.000000000006 -690.434640701543 -0.000000000030 -690.434640702 9 6.870218926358e+02 -3.559196752066e+03 1.208001058461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827806 -18.776263 -18.763417 -10.041308 -9.987095 -9.965037 -9.917499 -9.904434 -9.903965 -9.903665 -9.901996 -9.899611 -9.896551 -9.896015 -9.886235 -1.026628 -0.950630 -0.938071 -0.776295 -0.728223 -0.695445 -0.677811 -0.670908 -0.643940 -0.592904 -0.547667 -0.538204 -0.518136 -0.497199 -0.478491 -0.467572 -0.436687 -0.428578 -0.414604 -0.410668 -0.396200 -0.391034 -0.384639 -0.370099 -0.366293 -0.358007 -0.352034 -0.331201 -0.328759 -0.322539 -0.314246 -0.300798 -0.299636 -0.292247 -0.275660 -0.246703 -0.231442 -0.223059 -0.217488 -0.208549 -0.062029 -0.038222 -0.034626 -0.005191 0.018802 0.076253 0.080993 0.096158 0.102717 0.112547 0.125820 0.131285 0.134923 0.143075 0.145842 0.150685 0.158680 0.166388 0.171137 0.172437 0.175207 0.177003 0.197458 0.206264 0.213362 0.220296 0.234541 0.240186 0.252839 0.257477 0.258592 0.273124 0.275167 0.278604 0.281448 0.291392 0.300057 0.311593 0.321898 0.332791 0.344764 0.353180 0.362793 0.365056 0.370442 0.379197 0.388242 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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 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13231 0.85945 0.93912 0.93472 1.33802 1.13130 0.98071 0.52897 0.37165 0.27213 1.13237 0.85935 0.94676 0.88751 1.25519 0.99483 1.17217 0.47223 0.20805 0.37898 1.13253 0.85913 0.97656 0.85983 1.02562 1.27840 1.07276 0.37405 0.41364 0.23636 1.17444 0.81374 0.73465 0.65919 0.90634 0.87836 0.74163 0.09081 0.06208 -0.00996 1.17443 0.81387 0.75428 0.41596 0.86116 0.79984 0.91213 -0.14063 0.15474 -0.13884 1.17443 0.81402 0.75497 0.46326 0.83696 0.84123 0.91694 0.12400 0.12069 0.14733 1.17468 0.81383 0.80529 0.28586 0.72026 0.87791 0.82315 0.17214 0.04345 0.06713 1.17437 0.81404 0.75054 0.55937 0.91613 0.79303 0.90988 0.07691 0.23058 0.15434 1.17439 0.81405 0.75219 0.55483 0.90739 0.77594 0.92904 0.05032 0.20505 0.22841 1.17442 0.81413 0.75481 0.52676 0.90585 0.78035 0.91719 0.02344 0.20571 0.13429 1.17442 0.81414 0.75491 0.52803 0.91031 0.78362 0.90928 0.04864 0.23396 0.06326 1.17447 0.81415 0.75652 0.49815 0.81035 0.82217 0.94171 0.12682 0.10159 0.10957 1.17442 0.81417 0.75555 0.53432 0.92520 0.78093 0.89561 0.14915 0.20967 0.00341 1.17422 0.81436 0.72594 0.71446 0.90806 0.90060 0.91332 0.19873 0.18773 0.20606 1.17438 0.81432 0.75298 0.67418 0.97377 0.67589 0.97592 0.19356 0.06755 0.19042 0.51360 0.22919 0.51264 0.22163 0.51088 0.21139 0.51613 0.25849 0.51614 0.25886 0.47321 0.15184 0.51064 0.22564 0.51601 0.25637 0.51066 0.26519 0.50666 0.26815 0.50696 0.27054 0.51259 0.25141 0.50919 0.24125 0.50937 0.24220 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.488374 -0.307439 -0.228891 -0.051280 0.393062 -0.193824 0.216301 -0.379185 -0.391606 -0.236944 -0.220577 -0.155514 -0.242435 -0.743485 -0.492981 0.257206 0.265732 0.277735 0.225389 0.224996 0.374946 0.263727 0.227621 0.224147 0.225190 0.222500 0.235998 0.249558 0.248429 0.00000 1.30902976e-03 -7.53610757e-01 3.61335761e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0033 -1.9155 0.9184 2.1243 -81.7871 -76.9649 -87.3972 -2.5702 2.2004 -4.9981 0.2627 5.0848 -5.3475 -2.5702 2.2004 -4.9981 -9.6906 -64.1138 13.0302 32.2720 13.1392 0.2049 -9.6615 -0.0009 21.2792 -14.0780 -2185.5254 -1455.1280 -566.7451 10.1952 -21.1637 20.3266 10.7705 -29.8260 29.7277 -628.3135 -470.9031 -384.9184 25.7289 -6.9907 18.8224 0 -690.4346407 5.961E-9 3.802E-5 0.1952756,3.780442,-3.9757176,-1.9108955,1.6359178,-3.7159999 C01 [X(C12H14O3)] 0.001309 -0.7536108 0.3613358 @ 0.000016454 -0.000018600 0.000022653 -0.000048319 0.000044573 -0.000103662 0.000001849 -0.000044576 -0.000014012 0.000083241 -0.000095309 -0.000107441 -0.000059160 0.000007629 -0.000029992 0.000016060 0.000048556 -0.000017765 -0.000013056 0.000143901 0.000174555 0.000004386 0.000002327 0.000035734 -0.000018718 0.000021602 -0.000004047 -0.000016324 0.000011883 0.000017542 0.000007610 -0.000010073 -0.000018693 -0.000019580 0.000011289 0.000033371 0.000017306 -0.000010642 -0.000011077 0.000007928 0.000010491 -0.000017142 0.000040291 -0.000078655 0.000014614 -0.000005968 -0.000037000 0.000017477 0.000003616 0.000000974 0.000002666 -0.000006886 -0.000005887 -0.000017156 0.000003395 -0.000005849 0.000008147 0.000006516 0.000000893 -0.000013347 0.000004223 -0.000002518 0.000017894 -0.000000577 -0.000009954 -0.000018767 0.000011781 -0.000005339 -0.000005729 -0.000000274 -0.000004410 0.000017000 0.000001647 -0.000015264 -0.000013345 -0.000019493 0.000002484 -0.000006805 0.000003326 0.000015629 0.000001688 -0.000032047 0.000009652 0.000007520 0.000010772 0.000012195 0.000028119 192.12659999999994 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,5,7,4,3,1,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29OOO1CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s5;s8;s9;s6;s10s11;s12;s2;s6;s8;s9;s10;s11;s1;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000271969 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,5,7,4,3,1,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29OOO1CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s5;s8;s9;s6;s10s11;s12;s2;s6;s8;s9;s10;s11;s1;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18788.inp" -scrdir="/scratch/" chk=000271969-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 000271969 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000214 0.000058 0.081892 0.016465 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.281927e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 973.7391749157 178 416 178 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,5,7,4,3,1,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29OOO1CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s5;s8;s9;s6;s10s11;s12;s2;s6;s8;s9;s10;s11;s1;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.587230 0.000000 3.658481 2.328673 0.000000 1.459440 2.425077 2.504005 0.000000 2.484674 3.346248 3.185233 1.557850 0.000000 2.433636 3.607788 2.960017 1.529908 2.524439 0.000000 2.476827 1.399007 1.247672 1.552706 2.517913 2.504109 0.000000 3.807951 4.027365 3.123090 2.595910 1.417875 3.201590 2.998287 0.000000 2.781840 4.190402 4.534196 2.562624 1.415023 3.503331 3.701755 2.447587 0.000000 4.930494 5.242635 4.440313 3.891325 2.452747 4.472305 4.350673 1.412848 2.824056 0.000000 4.190745 5.369454 5.523265 3.869397 2.451325 4.692317 4.861873 2.824338 1.412946 2.443145 0.000000 2.765717 4.430585 4.131861 2.543277 3.607805 1.354119 3.581672 4.455471 4.257086 5.635092 5.479355 0.000000 5.090020 5.818974 5.491213 4.395258 2.838340 5.094078 5.129860 2.452484 2.452184 1.414222 1.413886 6.075800 0.000000 4.271101 5.806275 5.161406 3.961008 4.875723 2.536295 4.865027 5.498520 5.523836 6.589258 6.609604 1.511146 7.086950 0.000000 4.058502 1.484170 2.750893 3.807744 4.607364 4.845631 2.447777 4.994182 5.511347 6.136452 6.564405 5.693228 6.841363 6.958988 0.000000 3.422603 4.125077 2.802653 2.224127 2.806952 1.097037 2.809949 2.969773 3.965588 4.196122 4.949450 2.144070 5.050205 2.802585 5.180222 0.000000 4.201024 3.953191 2.450689 2.805598 2.183876 3.167889 2.759782 1.095913 3.442520 2.176342 3.920220 4.503412 3.443039 5.423478 4.709963 2.661444 0.000000 2.347965 4.230053 5.001391 2.724366 2.163620 3.660740 3.979511 3.430878 1.093875 3.917749 2.189658 4.115316 3.450238 5.436276 5.632028 4.370688 4.335854 0.000000 5.916726 5.965368 4.861372 4.768108 3.443027 5.221066 5.020680 2.174158 3.919978 1.095935 3.438253 6.426588 2.180307 7.257975 6.687138 4.753375 2.498982 5.013631 0.000000 4.796857 6.164819 6.545574 4.736718 3.441643 5.553376 5.796620 3.920451 2.174941 3.438199 1.096128 6.181273 2.179711 7.289123 7.377253 5.902762 5.016341 2.522070 4.346906 0.000000 0.993178 1.990382 3.666877 2.000628 2.928983 3.215896 2.421353 4.167536 3.207030 5.268230 4.548529 3.638334 5.429954 5.136163 3.388032 4.121841 4.516988 2.779494 6.228751 5.122794 0.000000 2.340813 4.361920 4.632641 2.730885 3.870363 2.104116 3.833127 4.967804 4.254987 6.118658 5.556200 1.097749 6.372956 2.242894 5.687010 3.097396 5.162938 3.837618 7.014243 6.124256 3.179242 0.000000 6.151241 6.849576 6.495348 5.491073 3.934245 6.150153 6.191753 3.445787 3.445623 2.182224 2.182035 7.103560 1.095906 8.047366 7.809161 6.052080 4.347837 4.359198 2.515079 2.514319 6.470172 7.404598 0.000000 4.855009 6.087823 5.010446 4.219276 4.975607 2.690643 4.969669 5.313356 5.785443 6.358582 6.756533 2.178786 7.015340 1.104228 7.143425 2.498029 5.086064 5.899149 6.883472 7.526009 5.700653 3.147366 7.936123 0.000000 4.734204 6.599089 6.082771 4.580830 5.293456 3.256475 5.692312 5.971936 5.699745 6.912008 6.677736 2.168731 7.233062 1.107668 7.844464 3.565665 6.050827 5.533300 7.613812 7.230060 5.665345 2.615331 8.125368 1.791037 0.000000 4.757348 6.107595 5.579586 4.602600 5.719795 3.268389 5.305832 6.386518 6.402842 7.556092 7.569207 2.168976 8.089505 1.107577 7.146813 3.584008 6.228661 6.225655 8.220814 8.240804 5.519154 2.608454 9.077287 1.791610 1.776585 0.000000 4.407047 2.061854 3.814037 4.484111 5.274876 5.615385 3.324895 5.811474 5.974674 6.885797 7.024876 6.333287 7.435084 7.650383 1.098556 6.083115 5.657678 5.944952 7.496485 7.725408 3.566242 6.153331 8.377481 7.950905 8.487815 7.780949 0.000000 4.511738 2.127710 2.721352 4.166618 5.166842 4.899690 2.729980 5.484213 6.209385 6.720272 7.323777 5.660237 7.551469 6.767969 1.102288 5.145938 5.022867 6.333383 7.207601 8.189193 3.973505 5.739925 8.546331 6.895295 7.738570 6.824067 1.817540 0.000000 4.645259 2.127629 2.748422 4.153400 4.624423 5.241065 2.741480 4.728943 5.565390 5.727372 6.435140 6.264628 6.510717 7.517210 1.102438 5.404193 4.386136 5.869686 6.144336 7.287416 4.032734 6.377634 7.402856 7.578271 8.396701 7.811148 1.817263 1.800643 0.000000 C12H14O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,6,5,7,4,3,1,2/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:29OOO1CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s2s3s4;s5;s5;s8;s9;s6;s10s11;s12;s2;s6;s8;s9;s10;s11;s1;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6408144 0.4793883 0.3495363 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= 7021 NPrTT= 35868 LenC2= 6507 LenP2D= 21702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.86D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 174 174 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.123579792416 -690.055723911274 0.067855881142 -690.303031834182 -0.247307922908 -690.327880490186 -0.024848656004 -690.428448506028 -0.100568015842 -690.433407981526 -0.004959475498 -690.434252258239 -0.000844276713 -690.434478764126 -0.000226505887 -690.434487242543 -0.000008478417 -690.434648025092 -0.000160782549 -690.434647824536 0.000000200556 -690.434648373625 -0.000000549089 -690.434648443864 -0.000000070239 -690.434648451010 -0.000000007146 -690.434648452810 -0.000000001800 -690.434648452822 -0.000000000012 -690.434648452827 -0.000000000006 -690.434648453 17 6.870218663898e+02 -3.559196766370e+03 1.208001076612e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 402653184 MDV= 275630747 LenX= 275630747 LenY= 275598622 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782513. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 2.45D+02 7.08D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 1.02D+02 3.89D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 2.46D-01 4.99D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 1.03D-04 8.93D-04. 62 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 1.24D-08 1.67D-05. 4 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 8.26D-13 7.71D-08. 2 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 5.27D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 416 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.050 7.238 126.785 3.512 8.031 125.952 262.235 14.756 186.985 11.605 33.259 275.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1421.300S 2018-03-15T06:09:48.000+01:00 -18.82781 -18.77627 -18.76341 -10.04131 -9.98709 -9.96504 -9.91750 -9.90443 -9.90397 -9.90367 -9.90200 -9.89961 -9.89655 -9.89602 -9.88623 -1.02663 -0.95063 -0.93807 -0.77630 -0.72822 -0.69545 -0.67781 -0.67091 -0.64394 -0.59291 -0.54767 -0.53820 -0.51814 -0.49720 -0.47849 -0.46758 -0.43669 -0.42858 -0.41460 -0.41067 -0.39620 -0.39103 -0.38464 -0.37010 -0.36630 -0.35801 -0.35204 -0.33120 -0.32876 -0.32254 -0.31425 -0.30080 -0.29964 -0.29225 -0.27566 -0.24670 -0.23144 -0.22305 -0.21749 -0.20855 -0.06204 -0.03821 -0.03463 -0.00519 0.01881 0.07626 0.08101 0.09616 0.10270 0.11255 0.12583 0.13128 0.13492 0.14308 0.14585 0.15068 0.15869 0.16639 0.17113 0.17244 0.17521 0.17700 0.19748 0.20627 0.21336 0.22033 0.23455 0.24020 0.25280 0.25746 0.25859 0.27311 0.27517 0.27861 0.28145 0.29135 0.30005 0.31162 0.32191 0.33286 0.34475 0.35319 0.36279 0.36504 0.37043 0.37921 0.38835 0.39465 0.40549 0.40994 0.41810 0.42029 0.44352 0.46040 0.46424 0.46802 0.48661 0.49825 0.51897 0.52872 0.54112 0.55327 0.58858 0.59415 0.60840 0.62147 0.63081 0.63314 0.64821 0.67049 0.70637 0.71227 0.73074 0.76526 0.79311 0.81772 0.83096 0.84635 0.85877 0.86803 0.88076 0.91237 0.92304 0.94419 0.97924 0.99277 0.99941 1.01585 1.03793 1.04228 1.04834 1.07709 1.08067 1.08469 1.10858 1.12641 1.14908 1.19057 1.21611 1.27601 1.30497 1.35153 1.36305 1.38444 1.49865 1.66833 1.70826 1.81686 22.29379 22.43673 22.46011 22.48955 22.55947 22.56302 22.62182 22.64629 22.67015 22.68887 22.74048 22.78570 41.47717 41.54119 41.58019 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.488419 -0.307441 -0.228909 -0.051008 0.392972 -0.194029 0.216214 -0.378982 -0.391712 -0.236981 -0.220622 -0.155438 -0.242401 -0.743488 -0.492923 0.257244 0.265679 0.277803 0.225408 0.225014 0.374952 0.263682 0.227611 0.224148 0.225191 0.222498 0.235979 0.249553 0.248403 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C C C C C C C -0.113466 -0.307441 -0.228909 -0.051008 0.392972 0.063215 0.216214 -0.113303 -0.113908 -0.011573 0.004391 0.108244 -0.014789 -0.071651 0.241012 0.00000 2.08384805e-01 -7.53255278e-01 2.96050429e-01 1.60049544e+02 7.23754409e+00 1.26785413e+02 3.51217588e+00 8.03057475e+00 1.25952396e+02 -6.7815 0.0004 0.0006 0.0008 5.9794 10.2191 33.6462 39.6653 52.3329 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.5936 39.6352 52.2696 76.2231 100.4825 124.1930 128.0608 171.0809 195.5917 214.7659 229.6270 264.4429 300.8870 310.4573 328.0172 338.9014 370.8189 393.1960 408.2105 488.2287 537.6504 598.8202 615.4145 674.8607 701.4797 713.1630 751.7141 776.2238 778.6828 863.3696 867.0530 910.2115 939.4228 957.8308 975.5985 987.4989 989.3384 994.7317 1002.2481 1028.7037 1048.7787 1073.1440 1092.0527 1116.2376 1124.0101 1145.0196 1159.1076 1163.3776 1171.9982 1190.6323 1262.3252 1291.2002 1314.4833 1335.5946 1380.3519 1394.0662 1423.1701 1433.2527 1453.0864 1461.9700 1464.7106 1470.8888 1475.0424 1591.0899 1606.1265 1647.1098 1688.6935 2966.2992 3010.5160 3040.6936 3078.0280 3116.4161 3122.5127 3126.0426 3131.9405 3133.4405 3144.9179 3155.5860 3158.2526 3170.3308 3526.2320 4.2049 3.9637 3.6540 1.1275 3.4313 2.5609 2.0055 3.7949 1.3374 4.6332 3.8900 4.7286 5.7473 3.8734 1.9470 4.1371 3.1567 2.4133 2.5001 3.9037 4.9304 6.6917 6.4109 4.9781 4.5903 1.9178 2.8653 2.3789 2.1667 1.3038 3.0766 2.8475 1.4938 2.6671 1.1322 2.8378 1.8984 2.5768 1.4916 2.1990 1.5442 2.0101 2.4617 1.2644 3.2667 1.7612 2.8254 2.6361 1.1528 1.1819 1.3140 1.2523 1.3352 1.4463 8.7671 1.2358 1.1718 2.2113 1.0495 1.0477 1.0514 1.0674 2.1247 6.2865 6.0013 10.4001 6.3324 1.0364 1.0291 1.0968 1.0986 1.1051 1.0847 1.0955 1.0885 1.0867 1.0937 1.1054 1.0975 1.0974 1.0650 0.0028 0.0037 0.0059 0.0039 0.0204 0.0233 0.0194 0.0654 0.0301 0.1259 0.1208 0.1948 0.3066 0.2200 0.1234 0.2800 0.2557 0.2198 0.2455 0.5482 0.8397 1.4138 1.4306 1.3358 1.3308 0.5747 0.9539 0.8445 0.7741 0.5726 1.3627 1.3899 0.7767 1.4417 0.6349 1.6304 1.0948 1.5023 0.8828 1.3711 1.0007 1.3639 1.7297 0.9282 2.4316 1.3605 2.2365 2.1021 0.9330 0.9872 1.2336 1.2302 1.3593 1.5200 9.8420 1.4150 1.3983 2.6763 1.3056 1.3194 1.3290 1.3606 2.7237 9.3767 9.1212 16.6239 10.6394 5.3731 5.4952 5.9750 6.1326 6.3239 6.2311 6.3072 6.2907 6.2866 6.3732 6.4852 6.4496 6.4984 7.8022 6.9976 0.5445 0.0725 0.1160 1.2356 0.6497 1.3782 0.7743 2.4107 1.2722 6.1734 3.6693 7.9821 6.0967 64.6660 21.6830 18.7427 34.9821 14.3473 9.8115 6.7466 18.7124 0.1431 12.2643 4.8975 66.1447 29.7493 19.7459 17.5540 1.3187 16.0975 17.8600 3.5933 55.8536 39.0948 0.6624 2.4669 25.9467 4.6832 9.2110 0.3960 52.5426 15.9187 0.3403 157.6926 77.7647 55.8158 83.5453 1.8618 2.8663 4.6369 2.6808 3.8764 73.8350 0.1010 10.5614 19.7329 13.1216 16.1515 14.0975 14.9866 17.9355 24.8375 0.5721 7.6388 111.7361 6.1468 41.2752 30.3221 24.9269 22.5624 20.9220 0.1049 1.1805 17.1497 5.1798 18.1887 12.6168 23.1785 16.3359 58.7569 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.07 -0.02 0.02 0.17 0.08 0.02 -0.17 -0.08 0.01 -0.05 -0.02 0.01 -0.05 0.00 0.00 -0.02 -0.04 0.00 -0.04 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