Gaussian 09 GINC-KIMIK2022 CBGUSER 000268437 EM64L-G09RevD.01 1-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:14,15,8,5,11,10,13,7,12,9,4,6,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1C3CC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s7;s6;s9s10;s2s9;s3s8;s12;s1;s5;s5;s7;s8;s8;s10;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17525.inp" -scrdir="/scratch/" chk=000268437.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 000268437 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 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 12 13 14 14 14 15 15 15 6 15 12 13 5 6 7 8 16 17 10 9 18 13 19 20 11 12 11 21 22 14 23 24 25 26 27 28 29 1.373 1.4496 1.215 1.21 1.5004 1.4218 1.3903 1.5334 1.1107 1.1141 1.4007 1.4118 1.0969 1.5098 1.1104 1.1111 1.3982 1.4899 1.3973 1.0848 1.0909 1.5038 1.1034 1.0969 1.0968 1.1016 1.0937 1.0934 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 6 5 5 6 4 4 4 8 8 16 1 1 4 4 4 9 5 5 5 13 13 19 7 7 11 6 6 11 9 9 10 2 2 9 3 3 8 12 12 12 24 24 25 1 1 1 27 27 28 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 15 6 7 7 8 16 17 16 17 17 4 10 10 9 18 18 13 19 20 19 20 20 11 12 12 11 21 21 10 22 22 9 14 14 8 23 23 24 25 26 25 26 26 27 28 29 28 29 29 118.1811 120.7575 121.4677 117.7747 111.1859 110.8333 110.5042 109.8783 109.4561 104.7901 113.3497 124.9305 121.7193 121.3846 120.18 118.4354 112.5115 110.1639 109.6746 109.5758 109.5064 105.1456 119.5003 117.451 123.0477 118.9466 121.3298 119.7236 120.6735 120.5432 118.7828 121.2022 120.7606 118.0365 123.8412 121.3826 114.7762 111.8448 112.0456 110.4992 108.1002 106.9149 107.1859 110.406 110.3248 101.5743 112.1096 110.9099 111.0439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 6 6 6 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 4 16 16 16 17 17 17 1 1 4 4 4 4 18 18 5 5 19 19 20 20 7 7 12 12 7 7 11 11 6 6 21 21 2 2 2 9 9 9 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 6 6 15 15 15 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 14 14 4 10 27 28 29 8 16 17 8 16 17 1 10 1 10 9 18 9 18 13 19 20 13 19 20 13 19 20 11 21 11 21 11 12 11 12 3 23 3 23 3 23 10 22 10 22 2 14 2 14 9 22 9 22 24 25 26 24 25 26 -176.7813 3.5025 60.73 -63.7445 178.4331 -96.016 141.4588 25.7424 83.8614 -38.6638 -154.3802 0.5198 -179.7538 -179.362 0.3644 179.8524 -0.1462 -0.2667 179.7347 -179.4537 -56.8679 58.4022 -56.3786 66.2071 -178.5228 58.1796 -179.2346 -63.9646 179.4772 -0.4348 -0.2165 179.8715 0.0277 179.6628 -179.9737 -0.3386 0.0706 -179.9188 -122.8455 57.1651 122.3099 -57.6796 0.1296 179.8881 -179.4841 0.2744 -9.1196 170.562 170.5015 -9.8169 -0.0356 -179.7982 179.8778 0.1152 -114.5753 123.8605 4.4061 65.7416 -55.8227 -175.277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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= 6392 LenP2D= 21297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.69D-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 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00353 0.00570 0.00676 0.00835 0.01034 0.01513 0.01682 0.01940 0.01985 0.02039 0.02060 0.02081 0.02092 0.02121 0.02122 0.03468 0.03507 0.04263 0.04859 0.05223 0.05404 0.07131 0.07394 0.09230 0.09503 0.09990 0.10611 0.12778 0.13332 0.15057 0.15480 0.15976 0.16000 0.16000 0.16006 0.16028 0.16032 0.16197 0.16801 0.21563 0.21730 0.22075 0.22275 0.23396 0.23493 0.24564 0.24950 0.25017 0.25125 0.26252 0.27629 0.29234 0.31395 0.31810 0.32069 0.32190 0.32469 0.32528 0.32609 0.32905 0.33310 0.33526 0.33850 0.34004 0.34040 0.34053 0.34278 0.34403 0.34709 0.35360 0.39080 0.40833 0.41566 0.44449 0.45081 0.45342 0.47228 0.51985 0.74761 0.97235 RFO step: Lambda=-4.41582172D-08. 1 2 3 0.00115806 0.00000114 0.00000000 0.00000104 0.00000027 0.00000027 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 A48 A49 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 2.64888 2.77303 2.39700 2.37099 2.86851 2.70552 2.65488 2.92284 2.08654 2.08786 2.67606 2.69191 2.07140 2.86508 2.09910 2.09816 2.67817 2.83039 2.66346 2.06692 2.06904 2.88698 2.12120 2.09027 2.08988 2.07953 2.09088 2.09168 2.07794 2.06246 2.10472 2.12631 2.05215 1.95867 1.91793 1.92809 1.90492 1.88627 1.86529 2.00776 2.15980 2.11562 2.13618 2.09662 2.05038 1.99087 1.94262 1.92539 1.88188 1.87606 1.83956 2.06904 2.07131 2.14283 2.08801 2.10874 2.08644 2.10534 2.10196 2.07589 2.10847 2.09874 2.07598 2.18276 2.10125 1.99916 1.93947 1.94082 1.89976 1.87692 1.90266 1.90359 1.93914 1.94189 1.83365 1.91577 1.91586 1.91601 -3.08133 0.05761 1.03614 -1.10408 3.10682 -1.27767 2.88255 0.82864 1.86276 -0.26021 -2.31412 -0.00113 -3.14014 3.14157 0.00256 -3.13729 0.00870 0.00318 -3.13402 3.12970 -1.01936 1.01630 -1.02309 1.11104 -3.13649 0.99941 3.13353 -1.11400 3.13917 -0.00215 -0.00524 3.13663 -0.00611 3.13857 3.13120 -0.00731 -0.03993 3.10608 -2.20702 0.93898 2.10065 -1.03653 0.00331 -3.13822 -3.14150 0.00016 -0.01485 3.12796 3.12996 -0.01042 0.00220 -3.13946 -3.13966 0.00187 -2.08912 2.10384 0.00637 1.05126 -1.03896 -3.13643 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00005 0.00004 0.00004 0.00011 -0.00001 -0.00003 0.00001 -0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00002 0.00007 0.00001 0.00002 0.00000 0.00005 0.00006 0.00000 0.00002 -0.00001 0.00003 0.00003 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00002 -0.00004 0.00000 0.00001 -0.00008 0.00009 -0.00002 0.00005 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00011 0.00003 -0.00004 -0.00017 0.00005 -0.00001 -0.00005 0.00006 0.00004 -0.00001 -0.00003 -0.00003 0.00006 -0.00004 0.00000 0.00008 -0.00007 0.00006 -0.00004 -0.00002 0.00001 -0.00025 0.00003 0.00003 0.00008 0.00010 0.00002 -0.00002 0.00004 -0.00005 0.00001 0.00001 0.00010 0.00007 -0.00016 -0.00010 -0.00012 0.00064 0.00064 0.00055 0.00058 0.00058 0.00049 0.00004 0.00007 0.00009 0.00012 -0.00005 -0.00003 -0.00011 -0.00009 -0.00046 -0.00042 -0.00028 -0.00049 -0.00044 -0.00030 -0.00042 -0.00038 -0.00024 -0.00003 0.00008 -0.00006 0.00005 0.00003 0.00004 0.00001 0.00002 -0.00058 -0.00028 -0.00071 -0.00040 -0.00066 -0.00035 0.00004 0.00008 0.00003 0.00007 -0.00002 -0.00009 -0.00001 -0.00008 -0.00002 -0.00006 -0.00013 -0.00018 -0.00073 -0.00061 -0.00060 -0.00066 -0.00054 -0.00053 -0.00002 -0.00003 -0.00009 -0.00004 0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00005 -0.00004 0.00006 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00008 -0.00005 0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00004 0.00004 -0.00001 -0.00006 -0.00002 0.00001 0.00008 -0.00002 0.00001 -0.00006 0.00004 0.00002 0.00000 0.00000 0.00000 0.00005 0.00012 -0.00012 0.00017 -0.00019 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00007 0.00003 0.00004 0.00018 -0.00023 0.00004 -0.00001 0.00013 -0.00011 -0.00003 0.00005 -0.00013 0.00005 0.00004 0.00002 -0.00016 0.00028 -0.00022 -0.00029 -0.00026 0.00007 0.00003 0.00002 -0.00001 -0.00006 -0.00007 0.00027 -0.00016 0.00035 -0.00008 0.00010 0.00013 0.00002 0.00005 -0.00067 -0.00032 -0.00037 -0.00069 -0.00033 -0.00038 -0.00064 -0.00029 -0.00033 -0.00034 -0.00036 0.00012 0.00011 0.00000 -0.00002 -0.00003 -0.00005 -0.00088 -0.00147 -0.00120 -0.00178 -0.00115 -0.00173 0.00005 -0.00002 0.00007 0.00001 0.00045 0.00036 0.00043 0.00034 -0.00010 -0.00004 -0.00009 -0.00003 -0.00231 -0.00227 -0.00201 -0.00222 -0.00218 -0.00193 0.00003 0.00001 -0.00005 0.00007 0.00000 -0.00008 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00006 0.00007 0.00000 0.00006 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00005 0.00004 -0.00004 0.00000 0.00001 -0.00002 -0.00002 -0.00007 0.00007 0.00000 -0.00004 -0.00006 0.00002 0.00009 -0.00010 0.00010 -0.00008 0.00009 -0.00001 0.00002 -0.00002 0.00000 0.00006 0.00023 -0.00010 0.00013 -0.00036 0.00001 -0.00002 -0.00003 0.00005 0.00003 0.00001 -0.00003 -0.00002 0.00007 -0.00005 -0.00001 0.00009 -0.00008 -0.00001 -0.00001 0.00002 0.00020 -0.00048 0.00007 0.00003 0.00021 -0.00001 -0.00001 0.00003 -0.00009 0.00000 0.00004 0.00002 -0.00006 0.00035 -0.00038 -0.00039 -0.00038 0.00071 0.00067 0.00057 0.00057 0.00053 0.00043 0.00031 -0.00009 0.00044 0.00005 0.00005 0.00010 -0.00009 -0.00004 -0.00114 -0.00074 -0.00064 -0.00118 -0.00078 -0.00068 -0.00107 -0.00067 -0.00057 -0.00037 -0.00027 0.00006 0.00016 0.00002 0.00001 -0.00002 -0.00003 -0.00146 -0.00174 -0.00190 -0.00218 -0.00181 -0.00209 0.00008 0.00007 0.00010 0.00008 0.00043 0.00027 0.00042 0.00026 -0.00013 -0.00011 -0.00023 -0.00021 -0.00304 -0.00288 -0.00261 -0.00288 -0.00272 -0.00246 2.64891 2.77303 2.39695 2.37106 2.86851 2.70544 2.65490 2.92282 2.08654 2.08784 2.67607 2.69191 2.07140 2.86507 2.09904 2.09824 2.67818 2.83045 2.66346 2.06692 2.06904 2.88702 2.12118 2.09022 2.08992 2.07950 2.09089 2.09168 2.07793 2.06245 2.10465 2.12639 2.05215 1.95863 1.91787 1.92810 1.90500 1.88617 1.86539 2.00767 2.15990 2.11561 2.13620 2.09660 2.05037 1.99093 1.94285 1.92529 1.88202 1.87570 1.83957 2.06902 2.07128 2.14288 2.08804 2.10874 2.08640 2.10532 2.10202 2.07584 2.10846 2.09883 2.07589 2.18275 2.10124 1.99918 1.93966 1.94034 1.89983 1.87695 1.90287 1.90358 1.93914 1.94192 1.83356 1.91576 1.91590 1.91604 -3.08139 0.05795 1.03576 -1.10447 3.10644 -1.27696 2.88321 0.82921 1.86333 -0.25969 -2.31369 -0.00082 -3.14023 -3.14117 0.00261 -3.13724 0.00880 0.00309 -3.13406 3.12856 -1.02010 1.01565 -1.02427 1.11026 -3.13718 0.99834 3.13287 -1.11457 3.13879 -0.00242 -0.00518 3.13679 -0.00608 3.13858 3.13118 -0.00734 -0.04139 3.10433 -2.20892 0.93680 2.09884 -1.03862 0.00339 -3.13816 -3.14140 0.00023 -0.01442 3.12823 3.13038 -0.01016 0.00208 -3.13956 -3.13989 0.00166 -2.09216 2.10096 0.00375 1.04838 -1.04168 -3.13889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000009 0.006236 0.001158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.883657e-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 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 11 12 13 14 14 14 15 15 15 6 15 12 13 5 6 7 8 16 17 10 9 18 13 19 20 11 12 11 21 22 14 23 24 25 26 27 28 29 1.4017 1.4674 1.2684 1.2547 1.5179 1.4317 1.4049 1.5467 1.1042 1.1048 1.4161 1.4245 1.0961 1.5161 1.1108 1.1103 1.4172 1.4978 1.4094 1.0938 1.0949 1.5277 1.1225 1.1061 1.1059 1.1004 1.1064 1.1069 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 6 5 5 6 4 4 4 8 8 16 1 1 4 4 4 9 5 5 5 13 13 19 7 7 11 6 6 11 9 9 10 2 2 9 3 3 8 12 12 12 24 24 25 1 1 1 27 27 28 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 15 6 7 7 8 16 17 16 17 17 4 10 10 9 18 18 13 19 20 19 20 20 11 12 12 11 21 21 10 22 22 9 14 14 8 23 23 24 25 26 25 26 26 27 28 29 28 29 29 118.1705 120.5914 121.8288 117.5797 112.2233 109.8895 110.4711 109.1437 108.0755 106.8733 115.036 123.7476 121.2162 122.394 120.1276 117.478 114.0682 111.3038 110.3165 107.824 107.4904 105.3988 118.5472 118.6773 122.7752 119.6344 120.8216 119.5439 120.6272 120.4332 118.9396 120.8066 120.2487 118.9447 125.0631 120.393 114.5434 111.1233 111.2007 108.8482 107.5396 109.0145 109.0675 111.1047 111.2619 105.0602 109.7653 109.7706 109.7796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 6 6 6 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 4 16 16 16 17 17 17 1 1 4 4 4 4 18 18 5 5 19 19 20 20 7 7 12 12 7 7 11 11 6 6 21 21 2 2 2 9 9 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 6 6 15 15 15 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 14 14 14 14 14 4 10 27 28 29 8 16 17 8 16 17 1 10 1 10 9 18 9 18 13 19 20 13 19 20 13 19 20 11 21 11 21 11 12 11 12 3 23 3 23 3 23 10 22 10 22 2 14 2 14 9 22 9 22 24 25 26 24 25 -176.5473 3.3006 59.3662 -63.259 178.0075 -73.205 165.1577 47.4775 106.7283 -14.909 -132.5891 -0.0649 -179.917 -180.001 0.1469 -179.7533 0.4985 0.182 -179.5663 179.3184 -58.405 58.2295 -58.6188 63.6578 -179.7077 57.2617 179.5383 -63.8272 179.8611 -0.1232 -0.3001 179.7156 -0.3499 179.8265 179.4047 -0.4189 -2.2877 177.965 -126.4529 53.7998 120.3583 -59.389 0.1894 -179.8068 -179.9947 0.0091 -0.8507 179.2189 179.3336 -0.5968 0.1261 -179.8776 -179.8894 0.1069 -119.698 120.5412 0.3648 60.2328 -59.5281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:14,15,8,5,11,10,13,7,12,9,4,6,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1C3CC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s7;s6;s9s10;s2s9;s3s8;s12;s1;s5;s5;s7;s8;s8;s10;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.301558 0.000000 4.848205 7.342089 0.000000 2.335381 4.172620 4.287191 0.000000 2.733428 5.127045 2.801083 1.500354 0.000000 1.372996 4.986165 5.174736 1.421788 2.540549 0.000000 3.610492 2.784274 5.130312 1.390337 2.522292 2.407665 0.000000 3.473698 5.582020 2.403763 2.503049 1.533398 3.411835 3.289063 0.000000 4.157325 2.360434 6.510829 2.443466 3.825667 2.788611 1.411766 4.545971 0.000000 2.459516 4.785632 6.540316 2.465228 3.835700 1.400657 2.806364 4.633853 2.429166 0.000000 3.703001 3.627841 7.101755 2.824501 4.324782 2.410154 2.427366 5.086717 1.398204 1.397317 0.000000 5.643502 1.215037 7.506433 3.776572 4.999442 4.277252 2.480328 5.600096 1.489868 3.814776 2.539036 0.000000 4.526687 6.802385 1.209981 3.853093 2.530498 4.738967 4.642157 1.509761 5.971545 6.043038 6.556118 6.956168 0.000000 6.555734 2.367872 8.944665 5.004465 6.343477 5.193424 3.836734 6.991093 2.566588 4.366032 2.970954 1.503815 8.390841 0.000000 1.449582 7.365029 6.101568 3.679297 4.177326 2.422036 4.826225 4.830765 5.074555 2.863452 4.258903 6.549099 5.806532 7.222923 0.000000 3.692497 4.994863 2.718022 2.161069 1.110748 3.381150 2.726173 2.177921 4.101278 4.563815 4.837587 5.058858 2.760204 6.456677 5.112373 0.000000 2.333600 6.102250 2.738280 2.159455 1.114088 2.671557 3.401791 2.174981 4.576151 4.054577 4.821921 5.859242 2.768876 7.112034 3.661124 1.762598 0.000000 4.494111 2.441469 4.946821 2.160899 2.745059 3.413147 1.096875 3.333461 2.161236 3.902925 3.411267 2.645164 4.498709 4.131758 5.798937 2.575282 3.762677 0.000000 4.203851 4.891037 3.126709 2.737358 2.181304 3.816079 3.045404 1.110381 4.244974 4.831400 4.995194 5.070929 2.153068 6.497920 5.561250 2.561394 3.100171 2.860751 0.000000 3.081367 6.031348 3.123775 2.742063 2.175551 3.212807 3.672677 1.111080 4.719705 4.366772 4.995565 5.884655 2.152703 7.165578 4.268475 3.097187 2.534780 3.970987 1.764121 0.000000 2.758083 5.739533 7.309655 3.452407 4.711693 2.172294 3.891181 5.463901 3.407950 1.084837 2.152334 4.688645 6.825480 4.990476 2.573946 5.501504 4.753279 4.987667 5.747211 5.048655 0.000000 4.597238 3.981166 8.190599 3.915423 5.415667 3.394558 3.422341 6.141457 2.166906 2.147236 1.090945 2.782334 7.623565 2.622476 4.911915 5.909630 5.889572 4.316799 5.998171 5.995302 2.460517 0.000000 5.310615 7.376048 2.017915 4.707318 3.521121 5.537661 5.407881 2.212025 6.678431 6.780217 7.265966 7.591817 1.103382 9.022155 6.511395 3.794527 3.798549 5.221548 2.541030 2.543419 7.531448 8.300241 0.000000 6.619557 3.070641 9.326615 5.301314 6.702606 5.295975 4.260222 7.209710 2.913670 4.313421 2.966665 2.166116 8.666505 1.096853 7.153167 6.975354 7.450597 4.690642 6.711360 7.224141 4.789709 2.376953 9.221270 0.000000 6.505623 3.121300 9.217415 5.159105 6.531908 5.189363 4.128939 7.377889 2.846605 4.264952 2.957296 2.168563 8.769426 1.096818 7.052977 6.627441 7.173260 4.544446 7.024689 7.554573 4.774635 2.480528 9.494154 1.775844 0.000000 7.584263 2.512333 9.626096 5.889434 7.139937 6.214186 4.622654 7.736626 3.493750 5.452509 4.058342 2.152991 9.080715 1.101637 8.303528 7.138974 7.969313 4.700857 7.144190 7.989765 6.092088 3.710387 9.677778 1.766302 1.769364 0.000000 2.098369 7.444613 6.753928 4.023388 4.669844 2.729383 5.035346 5.567354 5.118693 2.859228 4.190238 6.544968 6.569430 7.072406 1.093737 5.468165 4.144703 6.039904 6.260319 5.145154 2.406133 4.722334 7.364145 7.058645 6.740077 8.154056 0.000000 2.097131 7.441209 6.688200 4.067656 4.724948 2.749100 5.078806 5.141945 5.147957 2.854740 4.199041 6.573531 6.216390 7.144141 1.093431 5.737581 4.387195 6.090623 5.747013 4.410184 2.362314 4.717791 6.791851 6.910173 7.053402 8.234252 1.814413 0.000000 1.986782 8.241311 5.915825 4.317072 4.464601 3.256112 5.589515 5.005766 6.013430 3.917515 5.302770 7.501155 5.729488 8.256662 1.098620 5.386298 3.734739 6.477565 5.880006 4.414985 3.671378 5.998508 6.394344 8.213665 8.098371 9.326045 1.805804 1.807004 0.000000 0.7917468 0.3547844 0.2531877 -9.97462 -9.96137 -9.91789 -9.91644 -9.91527 -9.90921 -9.90875 -9.90595 -9.89762 -9.89060 -0.99842 -0.98579 -0.97039 -0.79726 -0.73784 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1.00412 1.02619 1.03602 1.04642 1.06389 1.07140 1.08079 1.08720 1.10246 1.12135 1.12946 1.14325 1.17419 1.19499 1.21613 1.27055 1.32789 1.35418 1.44531 1.49226 1.62315 1.66425 1.78692 22.30494 22.44132 22.50670 22.50837 22.56121 22.60674 22.61224 22.63975 22.67665 22.69828 22.74549 22.80822 41.49606 41.55142 41.55405 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 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AuxInfo=1/0/N:14,15,8,5,11,10,13,7,12,9,4,6,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1C3CC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s7;s6;s9s10;s2s9;s3s8;s12;s1;s5;s5;s7;s8;s8;s10;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.422455 0.000000 4.850167 7.626183 0.000000 2.390221 4.240407 4.397789 0.000000 2.797636 5.197465 2.893863 1.517949 0.000000 1.401729 5.070673 5.220480 1.431698 2.562403 0.000000 3.672069 2.835569 5.317991 1.404902 2.554855 2.426106 0.000000 3.154117 6.057269 2.461400 2.544094 1.546701 3.250670 3.542068 0.000000 4.231262 2.407955 6.701371 2.479367 3.876233 2.831687 1.424496 4.765297 0.000000 2.485091 4.863509 6.613221 2.481257 3.869326 1.416107 2.816277 4.541076 2.455670 0.000000 3.751953 3.701085 7.241183 2.855037 4.372929 2.442480 2.442797 5.157304 1.417228 1.409442 0.000000 5.726780 1.268436 7.752890 3.825954 5.065411 4.328623 2.514010 5.936843 1.497780 3.845904 2.559316 0.000000 4.292681 7.241013 1.254674 3.909470 2.569757 4.638190 4.865633 1.516136 6.176837 5.988141 6.637696 7.273832 0.000000 6.656713 2.428010 9.203203 5.084829 6.443082 5.271013 3.901423 7.276075 2.606164 4.417268 3.007892 1.527723 8.673830 0.000000 1.467423 7.480028 6.102574 3.741398 4.261468 2.461770 4.886167 4.495416 5.138994 2.884407 4.293090 6.617168 5.537243 7.300507 0.000000 3.864533 4.878168 2.845247 2.159566 1.104151 3.456401 2.654850 2.175209 4.073184 4.631023 4.867195 5.010505 2.808352 6.485076 5.323945 0.000000 2.612789 6.018328 2.787560 2.167474 1.104848 2.792557 3.341538 2.161803 4.559843 4.156222 4.866652 5.816096 2.781374 7.132620 3.967678 1.774266 0.000000 4.559599 2.465332 5.189157 2.172824 2.776737 3.430584 1.096137 3.734480 2.161395 3.911978 3.422861 2.670956 4.855021 4.191161 5.864431 2.428656 3.646006 0.000000 3.827568 5.623798 3.178683 2.809679 2.207837 3.625977 3.439891 1.110795 4.579542 4.715590 5.105092 5.587582 2.136243 6.916607 5.130869 2.558916 3.099388 3.506442 0.000000 2.548135 6.610946 3.143795 2.792779 2.194895 2.979309 3.968500 1.110300 4.990574 4.228031 5.079031 6.292877 2.131500 7.499514 3.698753 3.099702 2.529471 4.413734 1.766808 0.000000 2.764501 5.828004 7.353562 3.474471 4.749435 2.188353 3.910029 5.299151 3.441891 1.093767 2.168675 4.725311 6.702875 5.040954 2.565963 5.598234 4.894383 5.005645 5.531641 4.798965 0.000000 4.641576 4.059393 8.333263 3.949866 5.467705 3.429092 3.443204 6.215234 2.186161 2.163045 1.094889 2.800446 7.707529 2.645173 4.935082 5.944426 5.938786 4.333740 6.112429 6.081508 2.478581 0.000000 4.957073 7.979405 2.063796 4.769112 3.570414 5.380836 5.692602 2.229908 6.936631 6.672455 7.346643 8.010773 1.122491 9.373411 6.071241 3.842981 3.834395 5.690477 2.505792 2.535173 7.319757 8.381809 0.000000 6.644443 3.156955 9.463793 5.300321 6.708698 5.305877 4.250938 7.352477 2.910089 4.324019 2.981240 2.185271 8.803458 1.106123 7.167838 6.882150 7.437942 4.674213 6.922971 7.451022 4.814339 2.430019 9.404013 0.000000 6.638405 3.162212 9.534947 5.291453 6.698634 5.299876 4.241610 7.668330 2.906252 4.320373 2.980187 2.186087 9.074936 1.105916 7.144842 6.801554 7.243017 4.660620 7.453947 7.829135 4.811729 2.435315 9.841337 1.784339 0.000000 7.674604 2.522807 9.881677 5.949745 7.217367 6.277831 4.665031 8.048665 3.512072 5.496220 4.088055 2.152010 9.389827 1.100440 8.375469 7.126610 7.948543 4.736363 7.617372 8.363668 6.140977 3.737585 10.081755 1.796563 1.796986 0.000000 2.132324 7.522699 6.783573 4.086414 4.764600 2.771497 5.086226 5.284075 5.166137 2.866705 4.203585 6.590203 6.346950 7.146280 1.106447 5.745483 4.385650 6.095281 5.934155 4.617177 2.378258 4.718520 6.986592 7.085488 6.826523 8.226508 0.000000 2.134593 7.580454 6.719187 4.140880 4.822339 2.801362 5.146369 4.845862 5.214336 2.879154 4.231291 6.641637 5.982681 7.189831 1.106867 5.894060 4.737211 6.165290 5.287162 3.954312 2.351383 4.734459 6.378288 6.891528 7.095279 8.274694 1.810437 0.000000 2.049628 8.402759 5.963064 4.437633 4.625089 3.332972 5.704599 4.684044 6.116338 3.955124 5.358425 7.608725 5.467297 8.361482 1.099600 5.695869 4.156159 6.607431 5.446592 3.809613 3.660237 6.031250 5.919512 8.242846 8.216904 9.427104 1.804556 1.805000 0.000000 0.8333015 0.3300678 0.2443221 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= 173 173 173 173 173 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= 6355 LenP2D= 21149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.02D-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= 172 172 173 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.132740216398 -690.117199007649 0.015541208749 -690.351682947495 -0.234483939846 -690.394795844227 -0.043112896732 -690.428619059989 -0.033823215763 -690.429788227935 -0.001169167946 -690.429984499484 -0.000196271548 -690.430007330254 -0.000022830770 -690.430009689663 -0.000002359410 -690.430123288050 -0.000113598386 -690.430123225841 0.000000062209 -690.430123477821 -0.000000251980 -690.430123555922 -0.000000078101 -690.430123563274 -0.000000007353 -690.430123564063 -0.000000000789 -690.430123564118 -0.000000000055 -690.430123564137 -0.000000000019 -690.430123564 17 6.879150322823e+02 -3.498668830735e+03 1.176890890264e+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. -2.76272969e-01 2.31400986e+00 -6.47111125e-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 0.010237060 0.001774289 0.000927836 0.007366538 -0.077470454 -0.007977643 0.031526077 -0.013247467 0.059728210 -0.001397277 -0.001230753 0.002908175 0.008516788 0.000516620 0.014998349 0.001583257 -0.010326249 -0.000258397 0.000215327 -0.006324525 -0.000522044 -0.004548189 0.003488738 -0.002902235 -0.003810388 -0.009086877 -0.001128632 -0.001069102 0.005297070 -0.000393641 -0.007861885 0.007600228 -0.000260697 -0.004401814 0.062934041 0.006771429 -0.029460721 0.012847747 -0.049151147 -0.017607813 0.000888249 0.000409411 0.013423619 -0.004431216 0.001623888 -0.001279480 0.000867961 -0.004261046 -0.003607216 -0.003687197 -0.005264876 -0.001225222 0.000489692 0.000331503 0.002065437 -0.001179451 -0.001376126 0.002087070 -0.001545400 -0.001012588 0.000040065 0.006158937 -0.000171100 -0.002540733 0.000936355 -0.000196340 0.005407362 -0.003663764 -0.011240303 0.000737699 0.005219217 -0.004029012 0.000964936 0.004848890 0.003867619 0.002138031 -0.002629854 -0.000536007 -0.004246192 0.005912572 0.004498927 -0.002733583 0.006693279 -0.005388874 -0.000519651 0.008349320 0.000005362 0.077470454 0.015285555 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.443026571382 -690.443042023466 -0.000015452084 -690.443041742152 0.000000281314 -690.443042124711 -0.000000382559 -690.443042144488 -0.000000019778 -690.443042149596 -0.000000005107 -690.443042149868 -0.000000000272 -690.443042149918 -0.000000000050 -690.443042149955 -0.000000000038 -690.443042150 9 6.870822722295e+02 -3.474037493235e+03 1.165056809806e+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 -18.813632 -18.768119 -18.746695 -9.990439 -9.986052 -9.982141 -9.967788 -9.925875 -9.925294 -9.922591 -9.918614 -9.913082 -9.912935 -9.904642 -9.897964 -0.988496 -0.958948 -0.940741 -0.794234 -0.736164 -0.705808 -0.687783 -0.675051 -0.647506 -0.609241 -0.563201 -0.555068 -0.508402 -0.490302 -0.486077 -0.453475 -0.434701 -0.429362 -0.423517 -0.415667 -0.405072 -0.395497 -0.390386 -0.380521 -0.372884 -0.362780 -0.358848 -0.351740 -0.334834 -0.328141 -0.327142 -0.318359 -0.317807 -0.302565 -0.292141 -0.284379 -0.237430 -0.212397 -0.203629 -0.197142 -0.088988 -0.074647 -0.048892 -0.002356 0.024031 0.072987 0.078204 0.092354 0.099623 0.102207 0.108379 0.123780 0.128340 0.135769 0.137847 0.143392 0.148771 0.153397 0.168155 0.172801 0.173116 0.176253 0.185177 0.190646 0.195305 0.213118 0.222183 0.233999 0.241545 0.250533 0.254765 0.261019 0.265637 0.275950 0.281581 0.285236 0.292858 0.300429 0.313038 0.317431 0.322437 0.331224 0.344570 0.359585 0.365958 0.372516 0.375928 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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 1.13232 0.85937 0.94348 0.90537 1.11518 1.01619 1.29979 0.33004 0.18737 0.47771 1.13255 0.85916 0.97596 0.86917 1.34858 1.05576 0.95831 0.45589 0.21694 0.36114 1.13258 0.85914 0.98154 0.86571 1.24389 0.98364 1.12771 0.40200 0.33319 0.26715 1.17436 0.81388 0.75143 0.41300 0.92375 0.88895 0.78042 -0.11856 -0.23264 0.21496 1.17422 0.81419 0.72089 0.69236 0.87324 0.92843 0.88510 0.11025 0.20801 0.12311 1.17447 0.81380 0.77387 0.37198 0.80381 0.91659 0.80339 0.02891 -0.06723 0.20257 1.17439 0.81388 0.75146 0.59855 0.91102 0.96034 0.73720 0.13635 0.24951 0.22079 1.17428 0.81417 0.73050 0.63030 0.86936 0.91696 0.89437 0.07344 0.19956 0.15674 1.17434 0.81391 0.75069 0.45454 0.90385 0.90964 0.79997 -0.08145 -0.26534 0.22676 1.17429 0.81405 0.74374 0.53935 0.90243 0.93740 0.80430 0.01610 0.15891 0.28141 1.17439 0.81394 0.74995 0.59634 0.93391 0.92428 0.74955 0.12519 0.04692 0.24146 1.17465 0.81384 0.79182 0.34990 0.92662 0.85882 0.66499 0.07150 0.06081 0.18017 1.17471 0.81402 0.80058 0.47034 0.88011 0.69051 0.88198 0.12858 0.14206 0.07380 1.17420 0.81425 0.72601 0.71903 0.88567 0.93317 0.91755 0.18768 0.23337 0.20013 1.17435 0.81430 0.74867 0.68979 0.98192 0.68519 0.96780 0.23325 0.05459 0.18659 0.51176 0.25414 0.50742 0.24959 0.50927 0.20243 0.50443 0.25203 0.50203 0.23215 0.51541 0.24350 0.51708 0.24142 0.51119 0.31516 0.50527 0.26030 0.50530 0.25890 0.50584 0.23321 0.51104 0.26032 0.51153 0.26524 0.51246 0.23789 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 -0.266818 -0.233450 -0.196548 0.390444 -0.529815 0.177854 -0.553506 -0.459673 0.313088 -0.371982 -0.355927 0.106877 -0.056690 -0.791069 -0.536464 0.234099 0.242990 0.288293 0.243541 0.265829 0.241094 0.241505 0.173649 0.234428 0.235794 0.260946 0.228635 0.223226 0.249651 0.00000 -1.79678860e-01 2.68222644e+00 -8.88484853e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4567 6.8175 -2.2583 7.1963 -96.3518 -87.2365 -88.8121 -0.0028 -7.7414 4.7894 -5.5516 3.5636 1.9881 -0.0028 -7.7414 4.7894 -83.3725 97.6264 -21.9992 21.8031 91.5459 -48.4700 4.8920 2.9801 -11.5732 18.4852 -4059.0501 -1463.3055 -202.8091 162.8416 -150.7446 62.0682 -9.7010 -3.8222 -34.4498 -1080.8866 -665.4774 -287.6587 72.2349 -25.8256 6.8098 0 -690.4430421 7.982E-9 1.901E-5 -4.1275126,2.6494332,1.4780794,-0.002067,-5.7555403,3.5608312 C01 [X(C12H14O3)] -0.1796789 2.6822264 -0.8884849 @ 0.000019029 -0.000004489 -0.000012328 -0.000001574 0.000015251 0.000018402 -0.000010770 -0.000020112 0.000008856 0.000005194 0.000025595 0.000001910 0.000014562 -0.000004498 0.000015816 -0.000001104 -0.000014625 0.000039557 0.000003259 0.000002423 -0.000020626 -0.000029733 -0.000077473 -0.000004106 -0.000008337 -0.000012631 -0.000019459 -0.000008046 0.000003245 -0.000011634 -0.000001756 0.000002771 0.000006839 0.000001081 -0.000000201 0.000014108 0.000043278 0.000090167 -0.000011970 -0.000010796 -0.000008433 -0.000060149 -0.000005812 -0.000000611 -0.000004223 -0.000009905 0.000000904 0.000005580 -0.000001842 0.000000441 -0.000012712 -0.000001881 0.000001646 0.000004094 0.000002015 0.000020107 0.000000433 0.000016190 0.000013856 0.000000916 0.000000149 -0.000003404 -0.000000025 -0.000001255 0.000002685 -0.000002036 -0.000024453 -0.000035833 0.000005249 0.000002110 0.000016718 0.000017997 -0.000000268 -0.000005319 0.000018261 0.000005529 0.000006031 0.000000671 -0.000000266 -0.000003046 0.000001090 0.000005500 0.000001622 0.000000022 -0.000000100 -0.000012788 -0.000000535 192.12659999999994 AuxInfo=1/0/N:14,15,8,5,11,10,13,7,12,9,4,6,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1C3CC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s7;s6;s9s10;s2s9;s3s8;s12;s1;s5;s5;s7;s8;s8;s10;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000268437 EM64L-G09RevD.01 1-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:14,15,8,5,11,10,13,7,12,9,4,6,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1C3CC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s7;s6;s9s10;s2s9;s3s8;s12;s1;s5;s5;s7;s8;s8;s10;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18223.inp" -scrdir="/scratch/" chk=000268437-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 000268437 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| 0.000088 0.000026 0.018380 0.006197 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.743149e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 931.4553635556 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:14,15,8,5,11,10,13,7,12,9,4,6,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1C3CC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s7;s6;s9s10;s2s9;s3s8;s12;s1;s5;s5;s7;s8;s8;s10;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.422455 0.000000 4.850167 7.626184 0.000000 2.390221 4.240407 4.397789 0.000000 2.797636 5.197465 2.893863 1.517949 0.000000 1.401729 5.070673 5.220481 1.431698 2.562403 0.000000 3.672069 2.835569 5.317991 1.404902 2.554854 2.426107 0.000000 3.154116 6.057269 2.461400 2.544094 1.546701 3.250669 3.542068 0.000000 4.231262 2.407955 6.701370 2.479367 3.876232 2.831687 1.424496 4.765297 0.000000 2.485092 4.863509 6.613221 2.481257 3.869326 1.416108 2.816277 4.541076 2.455670 0.000000 3.751953 3.701085 7.241184 2.855038 4.372929 2.442480 2.442798 5.157304 1.417228 1.409442 0.000000 5.726781 1.268436 7.752891 3.825954 5.065411 4.328624 2.514010 5.936843 1.497781 3.845904 2.559316 0.000000 4.292680 7.241013 1.254675 3.909470 2.569757 4.638190 4.865632 1.516136 6.176837 5.988141 6.637696 7.273832 0.000000 6.656713 2.428010 9.203203 5.084829 6.443082 5.271013 3.901424 7.276075 2.606165 4.417268 3.007892 1.527722 8.673830 0.000000 1.467423 7.480028 6.102574 3.741398 4.261468 2.461769 4.886167 4.495416 5.138994 2.884407 4.293090 6.617168 5.537242 7.300507 0.000000 3.864533 4.878168 2.845247 2.159566 1.104151 3.456401 2.654850 2.175208 4.073183 4.631023 4.867195 5.010506 2.808351 6.485076 5.323945 0.000000 2.612789 6.018329 2.787560 2.167474 1.104848 2.792557 3.341538 2.161803 4.559842 4.156222 4.866653 5.816096 2.781373 7.132621 3.967678 1.774266 0.000000 4.559599 2.465332 5.189157 2.172824 2.776737 3.430585 1.096136 3.734480 2.161394 3.911978 3.422861 2.670956 4.855021 4.191161 5.864431 2.428656 3.646006 0.000000 3.827567 5.623797 3.178684 2.809679 2.207837 3.625977 3.439891 1.110796 4.579541 4.715590 5.105091 5.587582 2.136243 6.916607 5.130868 2.558916 3.099388 3.506442 0.000000 2.548135 6.610947 3.143795 2.792780 2.194895 2.979309 3.968500 1.110300 4.990574 4.228031 5.079032 6.292877 2.131499 7.499514 3.698753 3.099701 2.529471 4.413735 1.766808 0.000000 2.764501 5.828004 7.353561 3.474471 4.749434 2.188352 3.910029 5.299151 3.441891 1.093767 2.168675 4.725311 6.702874 5.040954 2.565963 5.598233 4.894383 5.005645 5.531640 4.798965 0.000000 4.641576 4.059393 8.333263 3.949866 5.467705 3.429092 3.443204 6.215234 2.186162 2.163044 1.094889 2.800447 7.707529 2.645173 4.935082 5.944426 5.938787 4.333740 6.112428 6.081509 2.478581 0.000000 4.957073 7.979405 2.063796 4.769112 3.570414 5.380836 5.692602 2.229909 6.936631 6.672456 7.346644 8.010773 1.122491 9.373411 6.071241 3.842981 3.834395 5.690478 2.505792 2.535173 7.319756 8.381809 0.000000 6.644444 3.156955 9.463793 5.300321 6.708699 5.305878 4.250939 7.352477 2.910090 4.324019 2.981240 2.185270 8.803458 1.106123 7.167838 6.882150 7.437943 4.674213 6.922971 7.451023 4.814340 2.430020 9.404013 0.000000 6.638406 3.162213 9.534948 5.291453 6.698634 5.299877 4.241610 7.668330 2.906252 4.320373 2.980187 2.186087 9.074936 1.105916 7.144842 6.801555 7.243018 4.660620 7.453947 7.829135 4.811729 2.435315 9.841338 1.784339 0.000000 7.674604 2.522807 9.881678 5.949745 7.217367 6.277832 4.665032 8.048665 3.512073 5.496220 4.088054 2.152010 9.389826 1.100440 8.375469 7.126610 7.948543 4.736363 7.617372 8.363669 6.140977 3.737585 10.081755 1.796563 1.796986 0.000000 2.132325 7.522699 6.783573 4.086414 4.764600 2.771497 5.086226 5.284075 5.166137 2.866706 4.203585 6.590203 6.346949 7.146281 1.106448 5.745483 4.385650 6.095281 5.934155 4.617178 2.378258 4.718521 6.986592 7.085489 6.826524 8.226509 0.000000 2.134593 7.580454 6.719187 4.140880 4.822339 2.801362 5.146369 4.845861 5.214336 2.879154 4.231291 6.641637 5.982680 7.189831 1.106867 5.894060 4.737211 6.165290 5.287161 3.954312 2.351383 4.734458 6.378288 6.891528 7.095279 8.274693 1.810438 0.000000 2.049628 8.402759 5.963065 4.437634 4.625089 3.332972 5.704599 4.684044 6.116338 3.955124 5.358425 7.608725 5.467296 8.361481 1.099600 5.695869 4.156159 6.607431 5.446592 3.809614 3.660236 6.031249 5.919512 8.242846 8.216904 9.427104 1.804555 1.804999 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:14,15,8,5,11,10,13,7,12,9,4,6,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:29OO1O1C3CC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s5;s7;s6;s9s10;s2s9;s3s8;s12;s1;s5;s5;s7;s8;s8;s10;s11;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8333016 0.3300678 0.2443221 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= 6355 LenP2D= 21149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.02D-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= 172 172 172 172 172 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.149178585837 -690.075453583197 0.073725002640 -690.355503990887 -0.280050407690 -690.405265230642 -0.049761239755 -690.439748474901 -0.034483244259 -690.442546117381 -0.002797642480 -690.443098589860 -0.000552472479 -690.443130146752 -0.000031556892 -690.443135366736 -0.000005219984 -690.443037148429 0.000098218307 -690.443037116021 0.000000032408 -690.443037400035 -0.000000284014 -690.443037546363 -0.000000146329 -690.443037567102 -0.000000020739 -690.443037568893 -0.000000001791 -690.443037568990 -0.000000000097 -690.443037569006 -0.000000000016 -690.443037569 17 6.870822804004e+02 -3.474037478576e+03 1.165056797051e+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= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782527. 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= 3.86D+02 1.18D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 1.40D+02 2.60D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 4.87D-01 5.94D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 1.15D-04 1.26D-03. 56 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 1.70D-08 1.24D-05. 6 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 2.01D-12 1.16D-07. 3 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 7.99D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 413 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.227 -14.280 154.537 5.258 6.626 85.435 329.871 -44.912 322.759 21.651 26.022 148.993 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1440S Thu Mar 1 12:41:38 2018 -18.81363 -18.76812 -18.74670 -9.99044 -9.98606 -9.98214 -9.96779 -9.92588 -9.92530 -9.92259 -9.91862 -9.91308 -9.91293 -9.90464 -9.89797 -0.98849 -0.95895 -0.94074 -0.79423 -0.73616 -0.70581 -0.68778 -0.67505 -0.64751 -0.60924 -0.56320 -0.55507 -0.50840 -0.49030 -0.48608 -0.45347 -0.43470 -0.42936 -0.42352 -0.41567 -0.40507 -0.39550 -0.39039 -0.38052 -0.37288 -0.36278 -0.35885 -0.35174 -0.33483 -0.32814 -0.32714 -0.31836 -0.31781 -0.30256 -0.29214 -0.28438 -0.23743 -0.21240 -0.20363 -0.19714 -0.08899 -0.07465 -0.04889 -0.00236 0.02404 0.07299 0.07820 0.09236 0.09962 0.10221 0.10838 0.12378 0.12834 0.13577 0.13784 0.14339 0.14878 0.15340 0.16816 0.17281 0.17311 0.17625 0.18518 0.19064 0.19531 0.21312 0.22219 0.23400 0.24154 0.25052 0.25476 0.26102 0.26564 0.27594 0.28159 0.28525 0.29284 0.30043 0.31304 0.31743 0.32243 0.33123 0.34456 0.35957 0.36595 0.37252 0.37593 0.39387 0.40211 0.40926 0.41132 0.41405 0.43143 0.43576 0.44180 0.45130 0.47116 0.47293 0.50235 0.52178 0.52838 0.55382 0.56482 0.58953 0.59773 0.60508 0.63488 0.65023 0.66481 0.68484 0.71396 0.73508 0.75263 0.76774 0.77608 0.79971 0.82061 0.82918 0.85819 0.87452 0.87944 0.91125 0.91999 0.94478 0.95580 0.99818 1.01723 1.03077 1.03584 1.05725 1.05952 1.06576 1.09411 1.10327 1.11123 1.12451 1.13345 1.17397 1.22204 1.23936 1.26199 1.32705 1.35305 1.43583 1.46960 1.61446 1.66318 1.77259 22.29591 22.43011 22.49575 22.49770 22.55436 22.59839 22.61125 22.62696 22.66806 22.68023 22.73272 22.78581 41.49183 41.54129 41.54664 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 -0.266820 -0.233438 -0.196561 0.390371 -0.529804 0.177944 -0.553444 -0.459630 0.313016 -0.371990 -0.355883 0.106872 -0.056686 -0.791116 -0.536458 0.234092 0.242984 0.288272 0.243528 0.265817 0.241068 0.241498 0.173654 0.234448 0.235807 0.260958 0.228640 0.223215 0.249645 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 -0.266820 -0.233438 -0.196561 0.390371 -0.052728 0.177944 -0.265172 0.049715 0.313016 -0.130922 -0.114385 0.106872 0.116969 -0.059903 0.165042 0.00000 2.19917002e-01 2.62544916e+00 1.03679090e+00 1.94227304e+02 -1.42798416e+01 1.54536973e+02 5.25796688e+00 6.62574996e+00 8.54345833e+01 -9.5588 -5.8416 -0.0009 -0.0007 0.0007 5.9375 32.3177 50.3724 56.9454 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 32.3029 50.3675 56.8894 74.3764 96.1012 137.3478 140.6705 146.4913 169.5154 182.7851 210.5491 226.7734 256.7449 301.1383 321.2909 337.5072 441.0586 472.1463 504.4971 517.0132 542.7296 580.4561 638.8033 658.2876 664.8193 685.8797 744.6679 765.3493 812.0448 843.5810 886.8858 897.4347 940.6709 956.9118 964.0204 983.0462 1025.2453 1028.9601 1072.3021 1081.3546 1111.9933 1132.6636 1150.8753 1162.3495 1195.9846 1231.2176 1253.8898 1266.7098 1275.3928 1297.9595 1347.0396 1366.3100 1373.6601 1387.7969 1424.5225 1429.2496 1436.1065 1448.3047 1461.6546 1463.2662 1468.7305 1471.5984 1492.7066 1569.0848 1591.9852 1618.1057 1642.9993 2850.9367 2966.4728 2968.0274 2984.2895 3009.2689 3015.4107 3059.7449 3069.3829 3076.4640 3123.8422 3129.5360 3140.9884 3144.9311 3167.8411 7.7227 3.6028 3.8470 3.3136 3.9143 4.1936 1.0658 4.9222 1.7382 5.5840 2.3403 1.7228 2.1928 3.7316 3.5894 4.2263 4.2733 3.7770 3.3063 4.0255 4.5539 4.1795 2.9339 5.3601 1.3263 3.5150 4.1264 4.0845 1.4807 1.3724 3.7687 3.1541 1.3738 1.4273 1.9390 8.6212 1.8364 1.8170 2.7820 2.0188 1.2603 2.1382 1.4511 1.3196 1.6454 2.3290 1.8844 1.4548 1.4929 1.7490 1.6028 1.2937 1.2177 5.9430 1.0881 3.6323 1.2221 1.1013 1.1430 1.0500 1.0504 1.1150 2.2950 7.1559 7.3553 6.9247 7.5133 1.0843 1.0598 1.0340 1.0374 1.0968 1.0599 1.1042 1.0971 1.1027 1.0991 1.1002 1.0915 1.0874 1.0955 0.0047 0.0054 0.0073 0.0108 0.0213 0.0466 0.0124 0.0622 0.0294 0.1099 0.0611 0.0522 0.0852 0.1994 0.2183 0.2836 0.4898 0.4961 0.4958 0.6340 0.7903 0.8297 0.7054 1.3685 0.3454 0.9742 1.3482 1.4096 0.5753 0.5754 1.7465 1.4967 0.7162 0.7700 1.0617 4.9087 1.1373 1.1334 1.8847 1.3908 0.9182 1.6162 1.1324 1.0504 1.3867 2.0801 1.7456 1.3753 1.4308 1.7361 1.7135 1.4229 1.3538 6.7439 1.3009 4.3717 1.4851 1.3611 1.4387 1.3246 1.3350 1.4227 3.0128 10.3803 10.9833 10.6823 11.9497 5.1925 5.4947 5.3667 5.4435 5.8518 5.6781 6.0907 6.0896 6.1490 6.3190 6.3485 6.3449 6.3365 6.4770 2.1923 5.4576 4.2624 1.6848 1.6089 7.7293 2.0513 0.5374 1.6464 11.3447 2.4465 2.3798 3.4164 1.7067 2.0396 1.4456 8.4018 4.1267 1.0714 10.8742 21.7901 14.2795 5.1112 0.2459 5.8199 2.9457 3.5459 5.3892 47.3759 0.6463 4.9227 23.4191 2.4912 13.8250 21.8010 47.2024 1.4891 3.3085 0.3283 8.9933 0.1654 90.0637 1.8761 55.5361 18.9848 43.7369 204.5535 27.9956 90.1593 111.7065 9.7261 43.7175 4.1269 27.4513 36.1214 38.0794 15.7666 34.0032 27.5095 20.1342 14.4674 50.8357 41.0118 112.8754 145.4862 23.0358 150.9569 168.4502 40.4716 60.9935 4.2301 4.6330 12.0963 39.2584 14.1624 10.6762 18.9278 18.8124 4.7537 5.3071 13.5169 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 -0.04 -0.16 0.02 0.15 0.05 0.03 -0.21 0.44 -0.09 0.04 -0.11 0.05 0.06 -0.15 0.06 -0.01 -0.11 0.02 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