Gaussian 09 GINC-KIMIK2029 CBGUSER 000049378 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.13729999999993 0 1 AuxInfo=1/0/N:10,8,9,6,13,15,12,5,11,4,16,14,7,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:34O1OOCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s6;s7;s11;s11;s2s12;s13;s3s14s15;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31083.inp" -scrdir="/scratch/" chk=000049378.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000049378 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 7 14 33 16 34 5 6 7 17 8 9 18 10 19 20 11 21 22 23 24 25 26 27 28 29 12 13 14 30 15 31 16 16 32 1.2304 1.362 0.9731 1.3621 0.9727 1.5538 1.5436 1.5351 1.0942 1.5319 1.5323 1.0988 1.5251 1.0946 1.0964 1.4929 1.0939 1.0946 1.0957 1.0958 1.094 1.0952 1.094 1.0947 1.0949 1.3761 1.376 1.3949 1.0863 1.3948 1.0825 1.395 1.3948 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 14 16 5 5 5 6 6 7 4 4 4 8 8 9 4 4 4 10 10 19 1 1 4 5 5 5 21 21 22 5 5 5 24 24 25 6 6 6 27 27 28 7 7 12 11 11 14 11 11 15 2 2 12 13 13 16 3 3 14 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 33 34 6 7 17 7 17 17 8 9 18 9 18 18 10 19 20 19 20 20 4 11 11 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 13 13 14 30 30 15 31 31 12 16 16 16 32 32 14 15 15 108.324 109.0078 113.6211 109.3692 107.5828 110.5452 105.2923 110.3067 113.9464 111.1211 108.1229 109.6613 106.6004 107.0479 112.3702 110.4296 110.2152 107.1751 109.0936 107.3871 121.5162 118.6294 119.8542 111.7595 111.1633 110.5644 108.5426 107.0474 107.5804 110.7351 111.7141 111.2887 106.4725 107.7706 108.6582 111.6928 111.0935 109.9313 108.5441 107.4753 107.9616 118.6146 118.6012 122.7842 118.6064 121.8051 119.5873 118.6088 123.8514 117.5173 119.4782 120.5292 119.9926 120.0019 119.263 120.734 120.5349 119.459 120.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 33 33 34 34 6 6 6 7 7 7 17 17 17 5 5 5 7 7 7 17 17 17 5 5 6 6 17 17 4 4 4 9 9 9 18 18 18 4 4 4 8 8 8 18 18 18 4 4 4 19 19 19 20 20 20 1 1 4 4 7 7 13 13 7 7 12 12 11 11 30 30 11 11 31 31 2 2 12 12 13 13 32 32 2 2 3 3 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 12 16 14 15 8 9 18 8 9 18 8 9 18 10 19 20 10 19 20 10 19 20 1 11 1 11 1 11 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 12 13 12 13 14 30 14 30 15 31 15 31 2 16 2 16 16 32 16 32 3 15 3 15 3 14 3 14 -179.9981 -0.0076 -179.9853 0.0347 177.4217 52.935 -64.2664 -58.5389 176.9743 59.773 61.2824 -63.2043 179.5943 -178.2319 -58.6243 59.8637 58.3686 177.9762 -63.5358 -60.7552 58.8524 177.3405 -61.9149 118.2089 63.9115 -115.9648 179.9522 0.076 58.7683 -62.6779 177.9044 -175.9664 62.5874 -56.8304 -60.4114 178.1424 58.7246 173.8284 -67.6747 53.9767 46.9536 165.4505 -72.898 -68.3165 50.1803 171.8318 -65.7354 55.6173 175.0539 172.7791 -65.8682 53.5684 56.8046 178.1573 -62.4061 -29.9504 150.1238 149.9294 -29.9964 -179.9188 -0.3197 0.0037 179.6028 179.9224 -1.8477 -0.0001 178.2298 179.9814 -0.0092 0.3732 -179.6174 0.002 179.6182 -178.3404 1.2757 0.0408 -179.9793 -179.9687 0.0112 179.9725 -0.0076 0.3621 -179.618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 204 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44346 LenC2= 8044 LenP2D= 26613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.86D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00273 0.00307 0.00318 0.00361 0.00435 0.00470 0.01962 0.02144 0.02153 0.02162 0.02165 0.02175 0.02193 0.02209 0.02264 0.02287 0.02368 0.03376 0.03512 0.03562 0.04072 0.04632 0.04817 0.04864 0.05156 0.05369 0.05409 0.05445 0.05561 0.05572 0.05587 0.05600 0.08373 0.12272 0.13359 0.14975 0.15947 0.16000 0.16000 0.16000 0.16002 0.16004 0.16009 0.16019 0.16034 0.16047 0.16111 0.16614 0.16959 0.17386 0.18189 0.20673 0.21532 0.22453 0.23484 0.23711 0.24535 0.25001 0.25277 0.25916 0.27786 0.28711 0.29174 0.29356 0.29786 0.30266 0.32019 0.33825 0.33945 0.34127 0.34153 0.34187 0.34239 0.34269 0.34291 0.34315 0.34346 0.34422 0.34616 0.34966 0.35234 0.35407 0.35843 0.39053 0.42616 0.43763 0.44634 0.46074 0.48862 0.50725 0.51822 0.52768 0.52821 0.53513 0.87562 RFO step: Lambda=-5.87914482D-08. 1 2 0.00151635 0.00000095 0.00000052 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.40168 2.63867 1.87729 2.66253 1.86530 2.96735 2.94408 2.91090 2.09236 2.92744 2.92288 2.09583 2.91954 2.08896 2.09200 2.83931 2.08779 2.09388 2.08928 2.09025 2.08595 2.09392 2.08833 2.09212 2.08877 2.69203 2.68564 2.64522 2.06692 2.66882 2.06475 2.69288 2.65859 2.07333 1.90566 1.96098 1.97007 1.89620 1.87828 1.89393 1.88975 1.93617 1.93714 1.95954 1.85798 1.91671 1.89029 1.89973 1.98281 1.89759 1.88673 1.90309 1.91499 1.87562 2.06507 2.09021 2.12791 1.95450 1.93607 1.92877 1.88394 1.87890 1.87886 1.92071 1.96347 1.93861 1.87446 1.87703 1.88633 1.94549 1.94278 1.93322 1.88156 1.87779 1.88016 2.04806 2.15470 2.08043 2.10404 2.07987 2.09928 2.10371 2.10819 2.07128 2.10129 2.09585 2.08605 2.08491 2.09920 2.09907 1.98844 2.18751 2.10723 3.13809 -0.00297 3.14098 0.00010 3.13279 0.98013 -1.09699 -1.04895 3.08157 1.00446 1.04866 -1.10400 3.10207 -3.12607 -1.00370 1.02737 1.05437 -3.10644 -1.07537 -1.04858 1.07379 3.10486 -1.08911 2.05222 1.05886 -2.08300 3.13277 -0.00908 1.02328 -1.08278 3.11790 -3.08284 1.09428 -0.98822 -1.01035 -3.11641 1.08427 3.06277 -1.13102 0.98612 0.89870 2.98810 -1.17795 -1.16798 0.92143 3.03857 -1.10560 0.99590 3.08733 3.05827 -1.12341 0.96803 1.00838 3.10988 -1.08187 0.02827 -3.11326 -3.11305 0.02860 3.14012 -0.00073 -0.00153 3.14080 3.14060 0.00068 -0.00094 -3.14085 -3.13877 0.00229 0.00208 -3.14004 0.00258 -3.13979 -3.14066 0.00015 -0.00047 3.14045 -3.14154 -0.00062 3.13903 -0.00181 -0.00178 3.14057 -0.00002 0.00004 0.00002 0.00004 -0.00001 -0.00004 0.00004 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 -0.00001 -0.00002 0.00000 -0.00012 0.00005 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00004 -0.00004 0.00000 0.00003 -0.00002 0.00003 -0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00010 -0.00004 0.00011 -0.00004 0.00008 -0.00012 0.00007 -0.00002 0.00010 -0.00001 -0.00002 0.00001 -0.00006 0.00004 -0.00004 0.00002 0.00002 -0.00005 -0.00006 0.00011 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00005 0.00004 0.00001 -0.00001 -0.00012 0.00012 0.00000 0.00005 -0.00005 0.00005 -0.00004 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00003 -0.00010 -0.00009 0.00002 0.00002 0.00124 0.00115 0.00115 0.00131 0.00121 0.00121 0.00132 0.00123 0.00122 0.00062 0.00054 0.00055 0.00068 0.00059 0.00061 0.00054 0.00046 0.00047 0.00039 0.00042 0.00040 0.00043 0.00046 0.00049 -0.00006 -0.00003 -0.00006 0.00002 0.00005 0.00002 0.00004 0.00007 0.00004 0.00035 0.00036 0.00035 0.00039 0.00040 0.00039 0.00036 0.00037 0.00036 -0.00010 -0.00006 -0.00008 0.00000 0.00004 0.00002 -0.00002 0.00002 0.00000 0.00027 0.00031 0.00024 0.00028 0.00002 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0.00010 -0.00004 0.00007 -0.00003 -0.00016 0.00016 -0.00007 0.00004 -0.00013 0.00000 -0.00009 0.00009 0.00000 0.00012 0.00008 -0.00001 0.00006 -0.00015 0.00006 -0.00004 -0.00009 0.00004 0.00005 0.00002 0.00003 0.00001 -0.00005 -0.00004 0.00003 0.00003 0.00003 -0.00005 -0.00003 -0.00002 0.00004 0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00004 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00004 -0.00006 0.00002 0.00006 -0.00005 -0.00001 -0.00003 -0.00002 0.00006 0.00005 -0.00007 0.00003 0.00006 0.00004 -0.00001 -0.00007 0.00118 0.00116 0.00106 0.00140 0.00138 0.00128 0.00133 0.00131 0.00122 0.00092 0.00077 0.00074 0.00081 0.00066 0.00063 0.00071 0.00056 0.00053 0.00095 0.00112 0.00111 0.00128 0.00114 0.00131 -0.00042 -0.00039 -0.00045 -0.00045 -0.00042 -0.00048 -0.00024 -0.00021 -0.00027 -0.00031 -0.00031 -0.00028 -0.00021 -0.00021 -0.00017 -0.00034 -0.00034 -0.00031 -0.00011 -0.00010 -0.00012 -0.00003 -0.00003 -0.00004 0.00007 0.00008 0.00006 0.00048 0.00054 0.00031 0.00037 -0.00001 -0.00003 -0.00007 -0.00009 -0.00006 0.00006 0.00000 0.00012 0.00003 0.00004 0.00005 0.00006 0.00009 -0.00003 -0.00003 -0.00015 0.00001 0.00007 -0.00001 0.00005 -0.00005 -0.00012 0.00008 0.00001 2.40167 2.63875 1.87732 2.66259 1.86528 2.96725 2.94420 2.91087 2.09231 2.92739 2.92287 2.09578 2.91953 2.08891 2.09201 2.83925 2.08778 2.09388 2.08925 2.09022 2.08592 2.09390 2.08829 2.09210 2.08875 2.69203 2.68564 2.64522 2.06690 2.66877 2.06474 2.69282 2.65861 2.07330 1.90575 1.96094 1.97013 1.89617 1.87812 1.89409 1.88968 1.93620 1.93701 1.95954 1.85790 1.91680 1.89030 1.89986 1.98289 1.89758 1.88679 1.90294 1.91506 1.87558 2.06498 2.09024 2.12796 1.95453 1.93610 1.92878 1.88389 1.87886 1.87888 1.92074 1.96349 1.93857 1.87442 1.87701 1.88636 1.94554 1.94278 1.93322 1.88154 1.87777 1.88014 2.04810 2.15469 2.08040 2.10404 2.07987 2.09927 2.10375 2.10814 2.07130 2.10135 2.09580 2.08604 2.08488 2.09918 2.09913 1.98849 2.18744 2.10725 3.13815 -0.00293 3.14097 0.00003 3.13396 0.98128 -1.09593 -1.04755 3.08295 1.00574 1.04999 -1.10269 3.10329 -3.12515 -1.00293 1.02812 1.05518 -3.10579 -1.07474 -1.04787 1.07435 3.10539 -1.08816 2.05334 1.05997 -2.08172 3.13392 -0.00777 1.02287 -1.08316 3.11746 -3.08329 1.09386 -0.98870 -1.01059 -3.11662 1.08400 3.06246 -1.13133 0.98584 0.89849 2.98789 -1.17812 -1.16831 0.92109 3.03826 -1.10571 0.99580 3.08722 3.05824 -1.12343 0.96799 1.00845 3.10996 -1.08181 0.02875 -3.11273 -3.11274 0.02897 3.14011 -0.00077 -0.00159 3.14072 3.14053 0.00074 -0.00094 -3.14073 -3.13875 0.00234 0.00212 -3.13998 0.00267 -3.13982 -3.14068 0.00000 -0.00046 3.14051 -3.14155 -0.00057 3.13898 -0.00192 -0.00171 3.14057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000012 0.005264 0.001516 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.272148e-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 R30 R31 R32 R33 R34 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 7 14 33 16 34 5 6 7 17 8 9 18 10 19 20 11 21 22 23 24 25 26 27 28 29 12 13 14 30 15 31 16 16 32 1.2709 1.3963 0.9934 1.4089 0.9871 1.5703 1.5579 1.5404 1.1072 1.5491 1.5467 1.1091 1.545 1.1054 1.107 1.5025 1.1048 1.108 1.1056 1.1061 1.1038 1.1081 1.1051 1.1071 1.1053 1.4246 1.4212 1.3998 1.0938 1.4123 1.0926 1.425 1.4069 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 14 16 5 5 5 6 6 7 4 4 4 8 8 9 4 4 4 10 10 19 1 1 4 5 5 5 21 21 22 5 5 5 24 24 25 6 6 6 27 27 28 7 7 12 11 11 14 11 11 15 2 2 12 13 13 16 3 3 14 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 33 34 6 7 17 7 17 17 8 9 18 9 18 18 10 19 20 19 20 20 4 11 11 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 13 13 14 30 30 15 31 31 12 16 16 16 32 32 14 15 15 109.186 112.3558 112.8766 108.6443 107.6176 108.514 108.2748 110.9342 110.9901 112.2732 106.4546 109.8196 108.3059 108.8467 113.6066 108.7241 108.1017 109.0391 109.7211 107.4652 118.3196 119.7601 121.9203 111.9847 110.9288 110.5103 107.9418 107.6531 107.6507 110.0483 112.4984 111.0744 107.3984 107.5461 108.0785 111.4685 111.3131 110.7651 107.8055 107.5896 107.7251 117.3452 123.455 119.1998 120.5524 119.1677 120.2799 120.5337 120.7906 118.6756 120.3948 120.0831 119.5221 119.4565 120.2754 120.2681 113.9294 125.3353 120.7353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 33 33 34 34 6 6 6 7 7 7 17 17 17 5 5 5 7 7 7 17 17 17 5 5 6 6 17 17 4 4 4 9 9 9 18 18 18 4 4 4 8 8 8 18 18 18 4 4 4 19 19 19 20 20 20 1 1 4 4 7 7 13 13 7 7 12 12 11 11 30 30 11 11 31 31 2 2 12 12 13 13 32 2 2 3 3 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 14 14 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 12 16 14 15 8 9 18 8 9 18 8 9 18 10 19 20 10 19 20 10 19 20 1 11 1 11 1 11 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 12 13 12 13 14 30 14 30 15 31 15 31 2 16 2 16 16 32 16 32 3 15 3 15 3 14 3 179.7995 -0.1702 179.9649 0.0057 179.4955 56.1572 -62.8527 -60.1005 176.5611 57.5512 60.0838 -63.2546 177.7355 -179.1107 -57.5077 58.8642 60.4109 -177.9862 -61.6143 -60.0795 61.5235 177.8954 -62.4014 117.5833 60.668 -119.3473 179.4948 -0.5205 58.6299 -62.0386 178.6427 -176.6338 62.6977 -56.6211 -57.8887 -178.5572 62.1241 175.4836 -64.8025 56.5006 51.4915 171.2054 -67.4915 -66.92 52.7938 174.097 -63.3465 57.0607 176.8912 175.2262 -64.3666 55.464 57.7758 178.183 -61.9865 1.6198 -178.3768 -178.3647 1.6387 179.9158 -0.0421 -0.0875 179.9547 179.9429 0.0392 -0.0537 -179.9573 -179.8384 0.1315 0.119 -179.9111 0.1478 -179.8969 -179.9465 0.0087 -0.027 179.9343 -179.997 -0.0357 179.8531 -0.1035 -0.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:10,8,9,6,13,15,12,5,11,4,16,14,7,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:34O1OOCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s6;s7;s11;s11;s2s12;s13;s3s14s15;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.052057 0.000000 6.291445 2.778918 0.000000 2.417609 6.150454 6.505074 0.000000 3.009399 7.251377 7.477686 1.553806 0.000000 3.042045 6.804178 7.452701 1.543582 2.592103 0.000000 1.230366 4.849122 5.606127 1.535069 2.520490 2.530261 0.000000 3.552762 7.159238 7.041722 2.587109 1.531873 3.965208 3.024634 0.000000 4.426915 8.587216 8.604808 2.545190 1.532269 3.004819 3.887526 2.504792 0.000000 3.572615 6.187303 6.954200 2.549626 3.946316 1.525127 3.003188 5.135633 4.418605 0.000000 2.345802 3.626391 4.113223 2.620465 3.663813 3.654659 1.492911 3.713542 4.968643 3.655344 0.000000 2.807231 2.381328 3.663806 3.810418 4.897279 4.564902 2.467849 4.965600 6.248317 4.248627 1.376120 0.000000 3.521704 4.151881 3.655191 2.991299 3.854906 4.214470 2.467611 3.574915 4.953578 4.272071 1.376041 2.416169 0.000000 4.180485 1.362002 2.394205 4.959574 6.037969 5.761594 3.746902 5.904698 7.338400 5.288157 2.382791 1.394929 2.789917 0.000000 4.690124 3.663682 2.381109 4.361778 5.228080 5.488034 3.746638 4.794489 6.272744 5.306961 2.382651 2.789870 1.394811 2.416156 0.000000 4.953196 2.394042 1.362110 5.181635 6.174974 6.151051 4.244064 5.833405 7.348693 5.746391 2.751154 2.416072 2.415929 1.395014 1.394837 0.000000 3.293795 6.144974 6.065992 1.094194 2.153779 2.114432 2.172449 2.815184 2.779068 2.733010 2.671506 3.952696 2.556301 4.872836 3.828158 4.822767 0.000000 2.738351 7.492372 8.056939 2.164218 1.098807 2.851107 2.729050 2.125039 2.131297 4.258746 4.076382 5.133310 4.553384 6.386484 5.930275 6.722672 3.051679 0.000000 4.058096 7.768290 8.187424 2.181855 2.837598 1.094650 3.484098 4.255027 2.649708 2.123733 4.542332 5.549408 4.869688 6.677575 6.124299 6.924215 2.439094 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AuxInfo=1/0/N:10,8,9,6,13,15,12,5,11,4,16,14,7,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:34O1OOCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s6;s7;s11;s11;s2s12;s13;s3s14s15;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.046230 0.000000 6.391487 2.697583 0.000000 2.417729 6.342158 6.741302 0.000000 2.986741 7.174623 7.693431 1.570254 0.000000 2.962065 7.205227 7.711991 1.557937 2.606702 0.000000 1.270915 4.925720 5.728645 1.540380 2.526857 2.514756 0.000000 3.549315 6.787078 7.160760 2.570643 1.549133 3.970080 2.994907 0.000000 4.414504 8.635833 8.919932 2.588270 1.546720 3.074097 3.920005 2.533176 0.000000 3.550257 6.922345 7.278148 2.596498 3.995071 1.544956 3.033445 5.167021 4.510338 0.000000 2.401752 3.731208 4.230181 2.660399 3.693880 3.696170 1.502499 3.672101 5.038411 3.751308 0.000000 2.792622 2.426309 3.673616 3.930253 4.815364 4.833656 2.500653 4.655499 6.266831 4.764306 1.424562 0.000000 3.707603 4.225940 3.763600 3.103022 4.179812 4.172567 2.575185 4.003436 5.263610 4.066439 1.421178 2.454488 0.000000 4.192364 1.396323 2.375822 5.110236 6.019209 6.041265 3.799967 5.670040 7.421407 5.791450 2.452770 1.399790 2.829662 0.000000 4.862030 3.732590 2.501452 4.515173 5.534781 5.536000 3.860556 5.158273 6.605897 5.239623 2.460423 2.833792 1.412281 2.461527 0.000000 5.047607 2.444409 1.408948 5.340648 6.316148 6.330507 4.327358 5.878528 7.561607 5.987752 2.826150 2.440469 2.434742 1.425009 1.406867 0.000000 3.328827 6.451775 6.393854 1.107228 2.178092 2.175995 2.194879 2.781378 2.830362 2.827431 2.741067 4.152221 2.631385 5.116443 3.990412 5.043819 0.000000 2.640493 7.274065 8.161403 2.163864 1.109065 2.828212 2.691676 2.170049 2.175006 4.261152 4.049867 4.945989 4.835163 6.255185 6.179874 6.778556 3.068292 0.000000 3.970001 8.218238 8.536946 2.180557 2.815761 1.105430 3.472076 4.246033 2.677422 2.173271 4.608199 5.836610 4.875017 7.004022 6.234161 7.167744 2.501876 3.167887 0.000000 2.677393 7.378451 8.243557 2.173580 2.817411 1.107040 2.737953 4.248285 3.385411 2.183278 4.113192 5.034397 4.878512 6.346764 6.234522 6.855452 3.079321 2.587072 1.783836 0.000000 3.065601 5.838863 6.435827 2.830516 2.214015 4.291912 2.641062 1.104813 3.511284 5.323331 3.097701 3.829354 3.647291 4.820316 4.687662 5.181417 3.146090 2.520416 4.809128 4.473890 0.000000 4.252331 6.906335 6.851559 2.843353 2.203142 4.289246 3.414957 1.108033 2.811520 5.324783 3.763465 4.868976 3.683325 5.696310 4.731214 5.631184 2.599939 3.101230 4.456778 4.809756 1.789571 0.000000 4.336709 7.618695 8.071210 3.535807 2.195987 4.792539 3.987861 1.105601 2.754605 6.109038 4.716241 5.586530 5.074897 6.586216 6.168412 6.836711 3.798039 2.526252 4.942562 4.938471 1.784321 1.786893 0.000000 5.077354 9.267070 9.610162 3.543642 2.188341 4.111609 4.712018 2.706671 1.106115 5.586313 5.812396 6.957646 6.071645 8.103436 7.366734 8.277378 3.807021 2.558077 3.723688 4.268718 3.731167 3.063051 2.462193 0.000000 4.632490 9.170405 9.561125 2.909505 2.217531 2.799123 4.283849 3.510467 1.103838 4.235720 5.540569 6.753854 5.849527 7.974164 7.234157 8.177112 3.290399 2.502776 2.157876 2.965142 4.385585 3.861204 3.742553 1.781045 0.000000 5.004716 8.789768 8.734578 2.824053 2.202875 3.374906 4.257554 2.853446 1.108055 4.592508 5.136446 6.470817 5.056125 7.495514 6.322687 7.425318 2.617949 3.104096 2.848682 3.978795 3.874807 2.683630 3.193914 1.786133 1.790351 0.000000 3.081959 6.048290 6.641122 2.898315 4.353004 2.204053 2.732965 5.370643 5.169934 1.105095 3.262368 4.018262 3.802094 5.026279 4.862623 5.381825 3.250286 4.487344 3.102841 2.529205 5.297544 5.604843 6.353378 6.201696 5.001931 5.343737 0.000000 4.210668 6.965203 6.901743 2.848109 4.310161 2.203616 3.401426 5.304841 4.714167 1.107103 3.775848 4.903674 3.688055 5.743554 4.752915 5.672641 2.630498 4.818065 2.559268 3.112061 5.511878 5.229978 6.300334 5.817473 4.572286 4.533461 1.787496 0.000000 4.372917 7.823943 8.233810 3.551045 4.797450 2.195341 4.045869 6.096832 5.104536 1.105329 4.819730 5.744532 5.145071 6.761171 6.266688 6.984431 3.818743 4.954542 2.492753 2.545659 6.313166 6.292877 6.972315 6.159638 4.609328 5.217503 1.783605 1.786771 0.000000 2.434509 2.670448 4.543131 4.213065 4.950814 4.974199 2.674864 4.897623 6.461691 5.006484 2.178182 1.093768 3.442164 2.167884 3.927519 3.437030 4.686246 4.833247 6.031660 4.930754 4.010307 5.332608 5.725188 7.092561 6.868043 6.838653 4.180349 5.367755 5.896169 0.000000 4.083482 5.318408 4.654003 2.764085 3.824824 3.800366 2.826396 3.765374 4.641990 3.787809 2.191650 3.452521 1.092618 3.922187 2.160845 3.417123 1.957957 4.661822 4.290405 4.676738 3.719886 3.258650 4.831521 5.492797 5.225988 4.256965 3.828505 3.234107 4.841280 4.355025 0.000000 5.840541 4.618766 2.782093 5.162887 6.155007 6.150485 4.753275 5.734092 7.050632 5.800441 3.455182 3.930938 2.181895 3.456259 1.097157 2.176941 4.446176 6.919078 6.715314 6.961897 5.399522 5.121840 6.713208 7.805681 7.702152 6.605021 5.557659 5.135686 6.786359 5.024673 2.489738 0.000000 5.960803 0.993416 2.155996 7.069930 7.930405 7.961793 5.725645 7.462598 9.351803 7.601932 4.414305 3.242477 4.642558 1.961713 3.856412 2.454859 7.058810 8.113088 8.942381 8.217033 6.536732 7.467342 8.298175 9.988264 9.924897 9.419466 6.753004 7.531555 8.506741 3.632853 5.713331 4.564745 0.000000 7.040122 3.683485 0.987075 7.090405 8.052678 8.066790 6.246768 7.490420 9.168526 7.598145 4.750218 4.431138 4.003932 3.238660 2.608654 2.004347 6.598212 8.628460 8.806339 8.701756 6.865764 7.042760 8.402792 9.866354 9.833220 8.866183 7.062552 7.088124 8.546774 5.379316 4.727463 2.474526 3.114652 0.000000 0.9547929 0.2599312 0.2537597 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44346 LenC2= 7998 LenP2D= 26322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.56D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -730.496432211681 -730.560648004496 -0.064215792814 -730.797415172400 -0.236767167904 -727.791491344256 3.005923828144 -730.568981869237 -2.777490524981 -730.872263096636 -0.303281227399 -730.888279822854 -0.016016726218 -730.889198448501 -0.000918625647 -730.889516821756 -0.000318373254 -730.889524985628 -0.000008163873 -730.889525994691 -0.000001009063 -730.889548331120 -0.000022336429 -730.889548728863 -0.000000397743 -730.889548653902 0.000000074961 -730.889548767654 -0.000000113752 -730.889548769683 -0.000000002029 -730.889548769932 -0.000000000248 -730.889548770007 -0.000000000075 -730.889548770010 -0.000000000003 -730.889548770 19 7.283963818435e+02 -3.942157250672e+03 1.364546075786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.24117107e-01 1.43803191e+00 1.58058634e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015775521 -0.028810540 -0.042881250 0.011447362 -0.018891510 -0.011230911 0.036108855 -0.009673642 -0.003276802 -0.003785711 0.004540869 -0.003210758 -0.009196558 -0.001548789 -0.002122924 0.002046219 -0.002474866 -0.003614371 0.008516895 0.018183116 0.031800487 0.003209984 -0.000881851 -0.000670357 -0.003498339 -0.000754837 -0.000633108 0.000238525 -0.004455524 0.000855368 -0.044605656 -0.009093709 -0.002155163 0.022160272 -0.010656934 -0.006367549 0.012901532 0.025095393 0.019120725 -0.009341693 -0.004738908 -0.004484461 -0.007746397 0.004708469 0.000606759 -0.027156905 0.014050252 0.007362598 0.005078606 0.005312053 0.005771018 0.000277956 -0.006368659 -0.005242605 -0.005920624 0.005100555 0.001877457 -0.003215137 -0.001767006 -0.006592642 0.006619720 -0.000552783 -0.003795376 0.003111015 0.005541858 0.006053851 -0.004716450 0.003047870 -0.002393982 -0.003004802 0.005262395 -0.003006213 -0.003292398 -0.005084064 0.002700836 0.001473947 0.002774430 0.007454172 0.006059727 -0.002397553 -0.003239054 0.004336359 0.003001429 0.005526567 -0.001880194 -0.006029972 0.003532010 -0.001592713 -0.002673962 -0.003318851 -0.007475062 0.000158623 0.000303502 0.003385072 0.006588232 0.004208946 0.018911624 0.002851697 0.003470947 0.006320488 0.010637867 0.007591135 0.044605656 0.011355182 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -730.909388492004 -730.909405687358 -0.000017195355 -730.909405178082 0.000000509276 -730.909405836857 -0.000000658775 -730.909405848537 -0.000000011680 -730.909405855216 -0.000000006679 -730.909405855964 -0.000000000748 -730.909405855975 -0.000000000012 -730.909405855980 -0.000000000004 -730.909405856 9 7.272531467285e+02 -3.904554269916e+03 1.346549157308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 939524096 MDV= 753017408 LenX= 753017408 LenY= 752978551 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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0.06479 1.17431 0.81412 0.74334 0.52791 0.90753 0.84944 0.88189 0.04627 0.23614 0.17038 1.17441 0.81398 0.76934 0.32789 0.76469 0.86409 0.91329 0.00774 0.14199 0.07440 0.51970 0.29278 0.51333 0.25358 0.51668 0.26893 0.51075 0.26170 0.51219 0.24896 0.51018 0.29223 0.51127 0.27447 0.51056 0.27339 0.51337 0.26077 0.51047 0.28555 0.51123 0.25335 0.51100 0.28765 0.51103 0.27159 0.50390 0.19159 0.51667 0.25442 0.51251 0.26295 0.47310 0.14217 0.47761 0.14487 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.222392 -0.428822 -0.474310 -0.137071 -0.053048 -0.413013 0.070319 -0.719473 -0.733168 -0.706361 0.367179 -0.475906 -0.381344 0.177054 -0.351338 0.148188 0.187523 0.233081 0.214389 0.227541 0.238859 0.197595 0.214266 0.216050 0.225867 0.203980 0.235417 0.201353 0.217381 0.304510 0.228906 0.224544 0.384727 0.377518 0.00000 6.96011344e-01 1.42964925e+00 1.77769565e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7691 3.6338 4.5185 6.0622 -81.6746 -97.5343 -97.5075 6.9512 6.9515 1.0640 10.5642 -5.2955 -5.2687 6.9512 6.9515 1.0640 111.3394 -3.7237 3.8175 24.1170 33.9413 30.3878 24.4038 16.1275 10.8232 20.8341 -3998.9222 -913.7775 -775.8193 102.7414 211.4942 -27.9126 53.0839 117.2109 60.2970 -844.1276 -822.8918 -268.8324 55.5186 56.5926 13.9112 0 -730.9094059 5.851E-9 1.77E-5 7.8542312,-3.937073,-3.9171582,5.1680131,5.1682339,0.7910312 C01 [X(C13H18O3)] 0.6960113 1.4296493 1.7776956 @ -0.000015475 0.000012668 0.000017369 0.000022313 -0.000013825 -0.000011052 0.000036356 0.000014264 0.000028768 0.000011237 0.000014018 -0.000049139 -0.000010678 0.000018999 0.000007350 -0.000015430 -0.000014486 0.000025256 0.000028737 0.000043232 -0.000014456 0.000001318 -0.000028648 -0.000000089 -0.000009567 -0.000000253 0.000009460 -0.000007071 0.000005982 0.000008744 -0.000018284 -0.000015537 -0.000014387 -0.000011521 -0.000003473 0.000007364 0.000028532 0.000011869 0.000002909 -0.000044289 0.000008969 0.000035425 -0.000010804 0.000002793 0.000031574 -0.000025895 -0.000049043 -0.000067894 -0.000022154 -0.000000627 -0.000013145 0.000010676 0.000002048 0.000020650 0.000017376 -0.000005309 -0.000001126 -0.000011318 -0.000001598 0.000003876 0.000008666 0.000004217 0.000001114 0.000010657 0.000002688 -0.000009025 0.000016327 -0.000009174 -0.000002439 0.000006064 0.000000435 0.000007232 0.000002330 0.000020491 -0.000010871 0.000006817 0.000003832 -0.000013321 -0.000018290 0.000004259 0.000017634 -0.000006458 -0.000001403 -0.000004452 0.000000367 0.000013787 0.000000561 0.000002556 -0.000003052 0.000013594 0.000004493 -0.000007670 -0.000004720 -0.000008210 -0.000006385 -0.000011402 0.000022903 -0.000010540 -0.000000626 -0.000002282 -0.000013529 -0.000010738 204.13729999999993 AuxInfo=1/0/N:10,8,9,6,13,15,12,5,11,4,16,14,7,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:34O1OOCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s6;s7;s11;s11;s2s12;s13;s3s14s15;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000049378 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:10,8,9,6,13,15,12,5,11,4,16,14,7,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:34O1OOCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s6;s7;s11;s11;s2s12;s13;s3s14s15;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31811.inp" -scrdir="/scratch/" chk=000049378-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 000049378 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000195 0.000060 0.078766 0.029454 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.059503e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1099.8425253155 196 456 196 60 60 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:10,8,9,6,13,15,12,5,11,4,16,14,7,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:34O1OOCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s6;s7;s11;s11;s2s12;s13;s3s14s15;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.046230 0.000000 6.391487 2.697583 0.000000 2.417729 6.342158 6.741303 0.000000 2.986740 7.174622 7.693431 1.570254 0.000000 2.962065 7.205227 7.711992 1.557938 2.606703 0.000000 1.270915 4.925720 5.728645 1.540380 2.526857 2.514757 0.000000 3.549315 6.787078 7.160760 2.570644 1.549134 3.970081 2.994908 0.000000 4.414504 8.635833 8.919933 2.588270 1.546720 3.074097 3.920006 2.533177 0.000000 3.550256 6.922345 7.278148 2.596498 3.995071 1.544957 3.033444 5.167021 4.510338 0.000000 2.401751 3.731208 4.230181 2.660399 3.693879 3.696171 1.502499 3.672101 5.038411 3.751308 0.000000 2.792622 2.426309 3.673616 3.930253 4.815364 4.833656 2.500653 4.655498 6.266831 4.764306 1.424561 0.000000 3.707602 4.225940 3.763600 3.103022 4.179811 4.172567 2.575184 4.003435 5.263610 4.066439 1.421178 2.454487 0.000000 4.192364 1.396323 2.375821 5.110237 6.019209 6.041266 3.799967 5.670040 7.421407 5.791450 2.452771 1.399790 2.829662 0.000000 4.862030 3.732590 2.501452 4.515174 5.534781 5.536001 3.860556 5.158273 6.605897 5.239623 2.460423 2.833792 1.412281 2.461527 0.000000 5.047607 2.444409 1.408949 5.340648 6.316148 6.330508 4.327358 5.878528 7.561608 5.987752 2.826150 2.440468 2.434743 1.425008 1.406867 0.000000 3.328827 6.451776 6.393854 1.107228 2.178092 2.175995 2.194880 2.781378 2.830362 2.827432 2.741067 4.152221 2.631385 5.116444 3.990412 5.043819 0.000000 2.640492 7.274065 8.161404 2.163864 1.109065 2.828213 2.691676 2.170049 2.175006 4.261152 4.049868 4.945989 4.835163 6.255186 6.179875 6.778557 3.068292 0.000000 3.970001 8.218239 8.536947 2.180557 2.815761 1.105430 3.472076 4.246034 2.677421 2.173272 4.608199 5.836610 4.875017 7.004022 6.234162 7.167744 2.501876 3.167886 0.000000 2.677393 7.378452 8.243558 2.173580 2.817411 1.107040 2.737954 4.248286 3.385411 2.183278 4.113193 5.034397 4.878512 6.346764 6.234522 6.855452 3.079322 2.587072 1.783837 0.000000 3.065601 5.838863 6.435827 2.830516 2.214015 4.291913 2.641062 1.104812 3.511285 5.323331 3.097701 3.829353 3.647291 4.820317 4.687662 5.181417 3.146090 2.520417 4.809128 4.473890 0.000000 4.252331 6.906335 6.851559 2.843354 2.203143 4.289246 3.414958 1.108034 2.811521 5.324783 3.763465 4.868975 3.683324 5.696310 4.731213 5.631184 2.599939 3.101231 4.456779 4.809756 1.789570 0.000000 4.336708 7.618695 8.071210 3.535807 2.195987 4.792539 3.987862 1.105601 2.754606 6.109039 4.716241 5.586529 5.074897 6.586216 6.168412 6.836711 3.798038 2.526253 4.942561 4.938471 1.784321 1.786894 0.000000 5.077353 9.267070 9.610162 3.543642 2.188341 4.111609 4.712019 2.706672 1.106114 5.586313 5.812396 6.957645 6.071644 8.103436 7.366734 8.277378 3.807021 2.558077 3.723688 4.268718 3.731167 3.063051 2.462192 0.000000 4.632489 9.170405 9.561125 2.909505 2.217531 2.799122 4.283850 3.510468 1.103837 4.235720 5.540569 6.753853 5.849527 7.974164 7.234157 8.177112 3.290399 2.502775 2.157875 2.965142 4.385585 3.861205 3.742553 1.781045 0.000000 5.004716 8.789768 8.734578 2.824053 2.202876 3.374906 4.257554 2.853447 1.108056 4.592509 5.136446 6.470816 5.056125 7.495514 6.322687 7.425318 2.617948 3.104096 2.848682 3.978795 3.874807 2.683630 3.193914 1.786133 1.790351 0.000000 3.081959 6.048290 6.641122 2.898315 4.353004 2.204053 2.732964 5.370643 5.169935 1.105094 3.262368 4.018262 3.802093 5.026278 4.862623 5.381825 3.250286 4.487344 3.102842 2.529205 5.297544 5.604843 6.353378 6.201696 5.001931 5.343738 0.000000 4.210668 6.965203 6.901744 2.848109 4.310161 2.203616 3.401426 5.304841 4.714168 1.107103 3.775848 4.903674 3.688055 5.743554 4.752916 5.672642 2.630498 4.818065 2.559268 3.112061 5.511878 5.229978 6.300334 5.817473 4.572286 4.533461 1.787497 0.000000 4.372917 7.823943 8.233810 3.551045 4.797450 2.195340 4.045869 6.096832 5.104536 1.105329 4.819731 5.744532 5.145071 6.761172 6.266689 6.984431 3.818743 4.954542 2.492753 2.545659 6.313166 6.292877 6.972314 6.159637 4.609328 5.217503 1.783606 1.786772 0.000000 2.434509 2.670447 4.543131 4.213065 4.950814 4.974200 2.674864 4.897623 6.461692 5.006484 2.178183 1.093769 3.442164 2.167884 3.927519 3.437030 4.686247 4.833247 6.031660 4.930754 4.010308 5.332608 5.725188 7.092561 6.868044 6.838654 4.180349 5.367756 5.896170 0.000000 4.083481 5.318409 4.654003 2.764085 3.824824 3.800367 2.826396 3.765375 4.641991 3.787809 2.191650 3.452520 1.092618 3.922187 2.160845 3.417124 1.957957 4.661823 4.290405 4.676739 3.719886 3.258650 4.831522 5.492797 5.225988 4.256965 3.828505 3.234107 4.841281 4.355026 0.000000 5.840541 4.618767 2.782094 5.162888 6.155006 6.150485 4.753275 5.734092 7.050633 5.800441 3.455182 3.930938 2.181895 3.456259 1.097157 2.176942 4.446176 6.919079 6.715314 6.961897 5.399522 5.121840 6.713208 7.805681 7.702152 6.605021 5.557659 5.135686 6.786360 5.024673 2.489737 0.000000 5.960803 0.993417 2.155996 7.069931 7.930404 7.961794 5.725645 7.462597 9.351804 7.601931 4.414305 3.242477 4.642558 1.961713 3.856412 2.454858 7.058810 8.113088 8.942381 8.217033 6.536733 7.467342 8.298175 9.988264 9.924897 9.419466 6.753004 7.531555 8.506741 3.632852 5.713331 4.564746 0.000000 7.040122 3.683485 0.987075 7.090406 8.052678 8.066791 6.246768 7.490420 9.168527 7.598145 4.750219 4.431138 4.003932 3.238660 2.608654 2.004347 6.598212 8.628460 8.806340 8.701757 6.865764 7.042760 8.402793 9.866354 9.833220 8.866183 7.062552 7.088124 8.546775 5.379317 4.727464 2.474527 3.114652 0.000000 C13H18O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:10,8,9,6,13,15,12,5,11,4,16,14,7,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:34O1OOCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s5;s6;s7;s11;s11;s2s12;s13;s3s14s15;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9547929 0.2599312 0.2537597 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44346 LenC2= 7998 LenP2D= 26322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.56D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 193 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -730.535254999307 -730.553613387155 -0.018358387848 -730.784631550622 -0.231018163467 -730.812860238798 -0.028228688176 -730.904599304358 -0.091739065560 -730.908357344501 -0.003758040144 -730.909039289005 -0.000681944504 -730.909235628378 -0.000196339372 -730.909247278269 -0.000011649891 -730.909373664977 -0.000126386708 -730.909373585269 0.000000079708 -730.909373922311 -0.000000337042 -730.909374011555 -0.000000089244 -730.909374054389 -0.000000042834 -730.909374056072 -0.000000001683 -730.909374056137 -0.000000000065 -730.909374056176 -0.000000000039 -730.909374056190 -0.000000000014 -730.909374056 18 7.272533254754e+02 -3.904554554545e+03 1.346549329697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 939524096 MDV= 753017080 LenX= 753017080 LenY= 752978223 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203018. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.16D-15 1.00D-09 XBig12= 4.37D+02 1.09D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.16D-15 1.00D-09 XBig12= 1.29D+02 2.38D+00. 102 vectors produced by pass 2 Test12= 8.16D-15 1.00D-09 XBig12= 4.12D-01 5.60D-02. 102 vectors produced by pass 3 Test12= 8.16D-15 1.00D-09 XBig12= 3.70D-04 1.83D-03. 60 vectors produced by pass 4 Test12= 8.16D-15 1.00D-09 XBig12= 3.02D-08 2.35D-05. 5 vectors produced by pass 5 Test12= 8.16D-15 1.00D-09 XBig12= 1.62D-12 1.13D-07. 2 vectors produced by pass 6 Test12= 8.16D-15 1.00D-09 XBig12= 8.44D-16 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 475 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.292 -5.629 111.089 -6.913 9.127 141.654 375.290 -20.460 165.289 -29.011 41.739 318.267 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2126.500S 2017-05-12T12:42:58.000+02:00 -18.82533 -18.79466 -18.74255 -9.98939 -9.97842 -9.97775 -9.92910 -9.92254 -9.92167 -9.91134 -9.90267 -9.90067 -9.88902 -9.87943 -9.87791 -9.87679 -1.00483 -0.97075 -0.93783 -0.79117 -0.73969 -0.69915 -0.69183 -0.68396 -0.62701 -0.60850 -0.59959 -0.56979 -0.54343 -0.52309 -0.51604 -0.49174 -0.46218 -0.44772 -0.42969 -0.40474 -0.40332 -0.39254 -0.39057 -0.38738 -0.37197 -0.36738 -0.35123 -0.34665 -0.33541 -0.33319 -0.33179 -0.32678 -0.32190 -0.31735 -0.30680 -0.30266 -0.29113 -0.28560 -0.28240 -0.27017 -0.26555 -0.22678 -0.20165 -0.19332 -0.08900 -0.04388 -0.00144 0.00176 0.05723 0.07410 0.08832 0.09362 0.10165 0.11530 0.11725 0.12263 0.12871 0.13431 0.14448 0.14954 0.15126 0.15690 0.16639 0.16836 0.17393 0.17704 0.18066 0.18985 0.19299 0.20148 0.20905 0.21268 0.21902 0.22075 0.23456 0.24569 0.24940 0.25585 0.26128 0.27764 0.28278 0.29174 0.29551 0.31058 0.31630 0.32086 0.32946 0.33262 0.33576 0.34348 0.35632 0.35983 0.36782 0.37955 0.38399 0.39331 0.39751 0.40533 0.41241 0.41974 0.42981 0.44517 0.45421 0.46841 0.47686 0.48101 0.49661 0.49727 0.50701 0.51261 0.53290 0.54577 0.55301 0.56876 0.60090 0.61058 0.63183 0.64701 0.65496 0.66321 0.68468 0.69209 0.71425 0.75497 0.76338 0.78026 0.80915 0.83135 0.84662 0.87109 0.87305 0.89323 0.90941 0.92380 0.93305 0.96732 0.97651 0.99838 1.01423 1.02890 1.04883 1.05752 1.08634 1.09010 1.09861 1.10551 1.11371 1.11887 1.14192 1.14296 1.15524 1.17554 1.20803 1.22054 1.25204 1.28946 1.30963 1.35027 1.40865 1.45750 1.48482 1.68995 1.74014 1.77560 22.29014 22.48104 22.53521 22.56406 22.58586 22.59427 22.65020 22.65717 22.67060 22.68269 22.70182 22.70297 22.77221 41.48481 41.52067 41.58778 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.222354 -0.428835 -0.474301 -0.137208 -0.052643 -0.412822 0.070089 -0.719504 -0.733339 -0.706363 0.367128 -0.476021 -0.381179 0.177088 -0.351338 0.148150 0.187554 0.233002 0.214357 0.227494 0.238866 0.197582 0.214257 0.216054 0.225897 0.204018 0.235405 0.201332 0.217379 0.304540 0.228920 0.224541 0.384730 0.377524 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C C C C C C C -0.222354 -0.044105 -0.096777 0.050346 0.180359 0.029030 0.070089 -0.068799 -0.087371 -0.052246 0.367128 -0.171481 -0.152259 0.177088 -0.126797 0.148150 0.00000 6.82905783e-01 -6.10978925e-01 -2.20202034e+00 2.16291513e+02 -5.62906737e+00 1.11088752e+02 -6.91312181e+00 9.12680662e+00 1.41653859e+02 -9.4934 -0.0008 -0.0006 0.0001 6.2735 7.7877 15.5862 21.0711 53.8750 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0973 20.8863 53.8160 73.1684 106.4755 117.9425 152.9166 170.7572 203.3618 205.5080 212.0061 229.7416 266.7412 288.1755 293.2997 312.2325 325.4562 333.7940 372.9936 396.2911 421.8632 436.7326 441.1701 478.0154 517.7076 564.4664 573.3126 609.3029 700.0254 713.5111 739.5676 756.6290 789.6962 808.8988 833.7900 870.9605 903.8537 917.2157 919.6053 929.5675 943.9064 959.9366 1010.0489 1031.2556 1070.5138 1083.3249 1091.0982 1123.2543 1147.1803 1150.5633 1168.8315 1171.6639 1185.4988 1241.7139 1245.1510 1263.4282 1273.5371 1298.6241 1307.9123 1317.6638 1326.6749 1342.2174 1376.7155 1387.1163 1392.6953 1407.5023 1457.5748 1460.8600 1465.7646 1474.2178 1476.2238 1479.8435 1482.6973 1489.7253 1501.2366 1558.0053 1600.6355 1624.3418 2966.7543 2969.6897 2972.8898 2985.4572 2992.0143 3005.2250 3046.4766 3055.1208 3063.7856 3069.4419 3073.9767 3077.8281 3081.0818 3124.5716 3172.6055 3176.1520 3529.8967 3617.4111 3.9112 4.8044 2.4904 2.1125 7.3064 3.5721 2.8620 3.1299 1.6264 3.1138 1.3022 1.1399 2.9165 4.5220 2.7683 1.3180 2.9272 2.6494 5.5281 3.2254 2.5599 2.8793 3.0191 1.1117 4.7028 5.4864 4.5692 6.4146 2.8271 2.7681 3.6924 5.0677 1.6062 2.2896 1.6903 3.0611 2.2492 1.2925 1.3198 1.4739 1.7295 1.4897 2.2386 1.9828 1.9225 2.0670 2.0984 2.0454 1.6317 1.5799 1.8387 1.9766 1.5734 1.4695 2.2161 1.4552 1.8622 1.6654 1.4107 1.3804 1.3575 1.5261 1.2108 1.2110 1.2073 6.3209 1.1227 2.6029 1.0850 1.0462 1.0481 1.0550 1.0543 1.0486 3.3621 8.0562 7.0312 6.9303 1.0365 1.0382 1.0361 1.0805 1.0605 1.0833 1.1001 1.0986 1.0979 1.0996 1.0996 1.1000 1.0987 1.0900 1.0915 1.0931 1.0649 1.0666 0.0005 0.0012 0.0042 0.0067 0.0488 0.0293 0.0394 0.0538 0.0396 0.0775 0.0345 0.0354 0.1223 0.2213 0.1403 0.0757 0.1827 0.1739 0.4531 0.2984 0.2684 0.3236 0.3462 0.1497 0.7426 1.0299 0.8849 1.4031 0.8162 0.8303 1.1899 1.7093 0.5902 0.8827 0.6924 1.3681 1.0826 0.6407 0.6576 0.7504 0.9079 0.8088 1.3456 1.2424 1.2981 1.4293 1.4719 1.5205 1.2652 1.2323 1.4800 1.5987 1.3029 1.3349 2.0243 1.3686 1.7795 1.6547 1.4219 1.4121 1.4077 1.6198 1.3521 1.3728 1.3797 7.3778 1.4054 3.2728 1.3734 1.3397 1.3457 1.3613 1.3655 1.3711 4.4644 11.5218 10.6137 10.7735 5.3750 5.3946 5.3952 5.6740 5.5937 5.7644 6.0155 6.0413 6.0721 6.1040 6.1217 6.1398 6.1451 6.2701 6.4732 6.4972 7.8180 8.2234 2.2731 0.1763 0.1166 0.3201 0.0186 0.6728 1.4484 2.3909 0.1170 0.8120 0.8690 0.0637 0.2533 6.2465 3.5178 132.6359 42.9550 2.1790 4.2150 3.9316 0.1497 10.6612 9.1682 136.7581 2.8014 19.8477 0.1600 21.7749 8.5484 1.2905 15.8644 50.8639 35.8711 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