Gaussian 09 GINC-KIMIK2033 CBGUSER 000102916 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:10,9,12,7,6,11,5,4,3,8,2,1/CRV:10.3,11.1/rA:32OO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s7;s1;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16896.inp" -scrdir="/scratch/" chk=000102916.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 000102916 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 16 16 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 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 8 11 8 4 6 8 13 5 14 15 7 16 17 9 18 19 10 20 21 22 23 24 25 26 27 12 28 29 30 31 32 1.3633 1.4309 1.2254 1.5394 1.5381 1.5209 1.0986 1.5329 1.0976 1.0974 1.529 1.0968 1.0962 1.5233 1.0968 1.097 1.5205 1.0962 1.0962 1.0947 1.0947 1.0942 1.0947 1.0946 1.0946 1.5138 1.0958 1.0958 1.0935 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 6 6 8 3 3 3 5 5 14 4 4 4 7 7 16 3 3 3 9 9 18 5 5 5 10 10 20 1 1 2 6 6 6 22 22 23 7 7 7 25 25 26 1 1 1 12 12 28 11 11 11 30 30 31 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 6 8 13 8 13 13 5 14 15 14 15 15 7 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 2 3 3 22 23 24 23 24 24 25 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 115.5746 110.6328 111.2002 107.9015 111.0568 107.7733 108.1267 112.6562 109.6946 109.2629 109.0982 109.0466 106.9156 111.237 109.5848 110.1079 109.6215 109.02 107.1791 112.7941 109.418 110.1026 108.7184 108.6488 106.981 111.4873 109.8571 109.8805 109.2255 109.0469 107.2422 125.7994 111.0628 123.1378 110.977 109.9969 111.6844 107.9918 108.4426 107.6136 111.0131 110.9935 110.2559 108.3091 108.0683 108.0948 109.0059 109.4618 109.4549 109.749 109.7507 109.4041 110.9602 110.5926 110.5968 108.8466 108.8538 106.8773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 6 6 6 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 6 6 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 1 28 28 28 29 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 11 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 2 3 12 28 29 5 14 15 5 14 15 5 14 15 9 18 19 9 18 19 9 18 19 1 2 1 2 1 2 7 16 17 7 16 17 7 16 17 10 20 21 10 20 21 10 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 30 31 32 30 31 32 30 31 32 -0.0022 179.9359 -179.9983 -59.9483 59.9538 175.4366 -62.8287 54.0729 -60.6571 61.0776 177.9791 57.7656 179.5003 -63.5981 -178.3552 -57.2081 60.1001 57.6563 178.8033 -63.8884 -60.6057 60.5414 177.8496 118.24 -61.82 -118.0951 61.845 -0.0471 179.893 -179.1592 -57.7828 59.8692 58.7687 -179.8549 -62.2028 -57.6725 63.7039 -178.6441 -178.3452 60.4285 -57.3281 60.2999 -60.9265 -178.6831 -56.7374 -177.9638 64.2796 56.4617 175.9043 -64.6739 -65.0824 54.3602 173.782 178.8261 -61.7313 57.6905 60.3882 -60.1326 -179.8825 -178.0184 61.4608 -58.289 -61.1142 178.365 58.6152 -179.9951 -59.1001 59.0979 60.1323 -178.9727 -60.7747 -60.1301 60.7649 178.9629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 5914 LenP2D= 19566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.91D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00256 0.00271 0.00333 0.00374 0.00427 0.00495 0.00582 0.00931 0.02165 0.03350 0.03475 0.03509 0.03556 0.04077 0.04132 0.04596 0.04754 0.04781 0.04827 0.04858 0.05025 0.05442 0.05523 0.05548 0.05584 0.05608 0.05687 0.05761 0.05804 0.08359 0.08377 0.08442 0.08521 0.10751 0.12217 0.12263 0.12337 0.12407 0.13571 0.15933 0.15971 0.15995 0.16000 0.16001 0.16003 0.16006 0.16193 0.16244 0.16765 0.17655 0.20585 0.21870 0.21933 0.21975 0.22665 0.22958 0.24607 0.25278 0.28361 0.28800 0.29015 0.29585 0.29684 0.30187 0.30370 0.31041 0.33730 0.33916 0.33949 0.34000 0.34016 0.34045 0.34082 0.34108 0.34108 0.34145 0.34150 0.34240 0.34249 0.34271 0.34278 0.34281 0.34291 0.34336 0.34382 0.35392 0.35603 0.51076 0.85604 RFO step: Lambda=-7.06463757D-09. 1 2 0.00076255 0.00000039 0.00000028 0.00000001 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 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 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 2.64324 2.82899 2.37081 2.94055 2.93821 2.88201 2.09104 2.91894 2.09433 2.09556 2.92106 2.09724 2.09639 2.91642 2.09351 2.09215 2.91741 2.09661 2.09591 2.09040 2.08843 2.08937 2.09082 2.09084 2.08924 2.88235 2.08855 2.08847 2.08896 2.08526 2.08523 2.02551 1.94094 1.90924 1.90854 1.91482 1.90929 1.87998 1.99157 1.89431 1.88336 1.91484 1.90807 1.86750 1.96748 1.91239 1.91489 1.90922 1.90138 1.85507 1.98537 1.88157 1.89298 1.91358 1.91786 1.86859 1.97064 1.90634 1.90428 1.91191 1.91216 1.85491 2.14055 1.95059 2.19204 1.94158 1.93511 1.94282 1.88377 1.88113 1.87673 1.93658 1.93760 1.94596 1.87833 1.88092 1.88170 1.86344 1.88992 1.89088 1.96633 1.96632 1.88432 1.91776 1.93558 1.93594 1.89128 1.89121 1.89085 0.00603 -3.13133 3.11971 -1.04189 0.99760 3.06776 -1.07444 0.94353 -1.09765 1.04333 3.06131 0.95736 3.09834 -1.16687 -3.06672 -0.94081 1.07681 1.10195 -3.05532 -1.03771 -0.95676 1.16915 -3.09642 2.03411 -1.10310 -2.11557 1.03040 -0.03871 3.10726 -3.10893 -0.97841 1.05199 1.04452 -3.10815 -1.07775 -0.99837 1.13215 -3.12064 -3.13881 1.01261 -1.00819 1.01207 -1.11969 -3.14050 -1.00890 -3.14067 1.12171 1.00418 3.10064 -1.09414 -1.10388 0.99258 3.08098 3.13010 -1.05662 1.03178 1.04563 -1.04231 -3.14078 -3.10892 1.08632 -1.01214 -1.08055 3.11469 1.01623 3.13818 -1.05446 1.04749 1.06572 -3.12692 -1.02497 -1.07137 1.01917 3.12112 0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00002 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 0.00000 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 0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00008 0.00008 0.00008 0.00008 0.00008 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00004 0.00002 0.00008 -0.00016 0.00002 0.00005 0.00003 -0.00008 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00004 -0.00003 0.00003 0.00002 0.00000 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 -0.00005 0.00004 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00005 0.00002 0.00008 -0.00005 0.00000 -0.00009 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00006 0.00007 -0.00106 -0.00108 -0.00113 -0.00004 -0.00001 -0.00005 -0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00015 0.00019 0.00018 0.00013 0.00016 0.00016 0.00010 0.00014 0.00013 -0.00026 -0.00025 -0.00026 -0.00025 -0.00025 -0.00024 0.00023 0.00025 0.00023 0.00025 0.00027 0.00025 0.00022 0.00024 0.00022 0.00012 0.00011 0.00012 0.00008 0.00006 0.00008 0.00012 0.00011 0.00013 -0.00032 -0.00032 -0.00031 -0.00033 -0.00034 -0.00032 -0.00039 -0.00039 -0.00037 0.00013 0.00015 0.00015 0.00014 0.00016 0.00015 0.00013 0.00014 0.00014 -0.00004 -0.00005 -0.00003 -0.00006 -0.00007 -0.00005 0.00009 0.00008 0.00009 2.64332 2.82883 2.37083 2.94060 2.93824 2.88194 2.09103 2.91890 2.09433 2.09555 2.92104 2.09724 2.09638 2.91639 2.09349 2.09214 2.91738 2.09661 2.09590 2.09040 2.08842 2.08936 2.09082 2.09084 2.08923 2.88234 2.08856 2.08847 2.08895 2.08525 2.08523 2.02551 1.94091 1.90927 1.90851 1.91484 1.90929 1.87999 1.99158 1.89427 1.88334 1.91487 1.90809 1.86750 1.96750 1.91241 1.91488 1.90921 1.90137 1.85504 1.98534 1.88158 1.89293 1.91362 1.91788 1.86860 1.97063 1.90634 1.90428 1.91192 1.91217 1.85489 2.14051 1.95060 2.19207 1.94158 1.93513 1.94281 1.88376 1.88113 1.87673 1.93658 1.93760 1.94596 1.87832 1.88093 1.88171 1.86348 1.88994 1.89096 1.96629 1.96632 1.88423 1.91777 1.93556 1.93595 1.89127 1.89119 1.89087 0.00609 -3.13127 3.11864 -1.04298 0.99646 3.06772 -1.07446 0.94348 -1.09766 1.04335 3.06128 0.95737 3.09837 -1.16688 -3.06656 -0.94062 1.07699 1.10208 -3.05516 -1.03755 -0.95666 1.16928 -3.09629 2.03385 -1.10336 -2.11584 1.03015 -0.03897 3.10702 -3.10869 -0.97815 1.05222 1.04477 -3.10788 -1.07750 -0.99815 1.13239 -3.12042 -3.13869 1.01271 -1.00807 1.01215 -1.11963 -3.14041 -1.00878 -3.14056 1.12184 1.00386 3.10032 -1.09445 -1.10422 0.99224 3.08066 3.12971 -1.05701 1.03140 1.04576 -1.04217 -3.14063 -3.10878 1.08648 -1.01199 -1.08042 3.11483 1.01637 3.13814 -1.05451 1.04746 1.06566 -3.12699 -1.02502 -1.07129 1.01924 3.12122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000005 0.003759 0.000763 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.474150e-08 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 8 11 8 4 6 8 13 5 14 15 7 16 17 9 18 19 10 20 21 22 23 24 25 26 27 12 28 29 30 31 32 1.3987 1.497 1.2546 1.5561 1.5548 1.5251 1.1065 1.5446 1.1083 1.1089 1.5458 1.1098 1.1094 1.5433 1.1078 1.1071 1.5438 1.1095 1.1091 1.1062 1.1052 1.1056 1.1064 1.1064 1.1056 1.5253 1.1052 1.1052 1.1054 1.1035 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 4 6 6 8 3 3 3 5 5 14 4 4 4 7 7 16 3 3 3 9 9 18 5 5 5 10 10 20 1 1 2 6 6 6 22 22 23 7 7 7 25 25 26 1 1 1 12 12 28 11 11 11 30 30 31 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 6 8 13 8 13 13 5 14 15 14 15 15 7 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 2 3 3 22 23 24 23 24 24 25 26 27 26 27 27 12 28 29 28 29 29 30 31 32 31 32 32 116.0529 111.2076 109.3914 109.351 109.7109 109.3945 107.7149 114.1087 108.5357 107.9088 109.7121 109.3243 107.0 112.7283 109.5717 109.7149 109.3902 108.9411 106.2875 113.7531 107.8061 108.4596 109.6401 109.8851 107.0621 112.9092 109.225 109.1071 109.5445 109.5589 106.2783 122.6444 111.7606 125.5946 111.2444 110.8735 111.3156 107.9319 107.7809 107.5285 110.9577 111.0163 111.4951 107.6202 107.7689 107.8136 106.767 108.2845 108.3395 112.6625 112.662 107.9635 109.8794 110.9004 110.9212 108.3622 108.3584 108.3379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 8 8 8 6 6 6 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 6 6 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 1 1 1 28 28 28 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 8 8 11 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 2 3 12 28 29 5 14 15 5 14 15 5 14 15 9 18 19 9 18 19 9 18 19 1 2 1 2 1 2 7 16 17 7 16 17 7 16 17 10 20 21 10 20 21 10 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 30 31 32 30 31 32 30 31 0.3452 -179.4123 178.746 -59.6961 57.158 175.7697 -61.5611 54.0602 -62.8904 59.7787 175.4 54.8528 177.522 -66.8567 -175.7099 -53.9043 61.6967 63.1373 -175.0571 -59.4561 -54.8185 66.9871 -177.412 116.5458 -63.2031 -121.2134 59.0377 -2.2182 178.033 -178.1284 -56.0587 60.2744 59.8466 -178.0837 -61.7506 -57.2025 64.8672 -178.7997 -179.8405 58.0182 -57.7653 57.9876 -64.1537 -179.9373 -57.8059 -179.9472 64.2693 57.5352 177.6536 -62.6899 -63.2477 56.8706 176.5272 179.3415 -60.5401 59.1165 59.9101 -59.7202 -179.9533 -178.128 62.2416 -57.9915 -61.9109 178.4588 58.2257 179.8046 -60.4163 60.0169 61.0615 -179.1594 -58.7262 -61.3852 58.3939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:10,9,12,7,6,11,5,4,3,8,2,1/CRV:10.3,11.1/rA:32OO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s7;s1;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.305337 0.000000 2.379537 2.419124 0.000000 3.463936 3.044706 1.539415 0.000000 3.553401 3.605019 2.556903 1.532947 0.000000 3.459879 3.041303 1.538147 2.530701 3.907984 0.000000 5.047670 4.785404 3.908836 2.526982 1.528962 5.055398 0.000000 1.363335 1.225356 1.520897 2.525130 3.037733 2.521916 4.444603 0.000000 3.529861 3.548873 2.549887 3.901989 5.103336 1.523320 6.401105 3.001385 0.000000 5.694109 5.724819 5.077207 3.880832 2.520494 6.381598 1.520532 5.372064 7.622353 0.000000 1.430863 2.714070 3.705764 4.670551 4.588215 4.665447 5.978042 2.364376 4.550589 6.420696 0.000000 2.397894 4.203503 4.763225 5.760363 5.478859 5.755236 6.867615 3.659702 5.455163 7.094582 1.513831 0.000000 2.363704 3.270980 1.098615 2.148594 2.757817 2.145809 4.169438 2.135361 2.773829 5.176322 3.794423 4.533401 0.000000 3.958142 2.830698 2.171041 1.097612 2.157711 2.791136 2.748891 2.776590 4.213902 4.152529 4.976934 6.241050 3.061130 0.000000 4.331680 4.044911 2.165312 1.097351 2.156855 2.713988 2.739231 3.468319 4.141359 4.163082 5.631066 6.629514 2.493314 1.763474 0.000000 3.531925 4.215857 2.781852 2.163364 1.096824 4.178296 2.160333 3.379371 5.205301 2.764783 4.646890 5.266681 2.529331 3.064901 2.509153 0.000000 3.091459 3.090055 2.806013 2.169589 1.096236 4.245236 2.152194 2.690354 5.284251 2.727007 3.855188 4.794849 3.111634 2.507541 3.068244 1.764943 0.000000 4.314821 4.055383 2.165760 2.740528 4.151433 1.096773 5.122096 3.466819 2.143770 6.505258 5.615408 6.604596 2.471696 3.113544 2.464053 4.316937 4.730538 0.000000 3.983763 2.860132 2.174662 2.774371 4.226218 1.096987 5.203133 2.801490 2.143031 6.591502 5.008353 6.270932 3.061794 2.584571 3.042364 4.738080 4.471177 1.763253 0.000000 5.674304 5.487298 4.200996 2.772241 2.162849 5.159872 1.096172 5.045236 6.554549 2.147392 6.750887 7.600591 4.354375 3.103444 2.529545 2.499264 3.061674 4.990289 5.367775 0.000000 5.407586 4.659771 4.193466 2.747887 2.163159 5.179263 1.096188 4.597390 6.586706 2.145119 6.234571 7.290637 4.700756 2.513237 3.050563 3.068001 2.512473 5.314177 5.092841 1.765096 0.000000 3.465491 4.139185 2.785611 4.205153 5.219330 2.170875 6.585937 3.320427 1.094659 7.702391 4.552986 5.181285 2.560409 4.755002 4.369404 5.088974 5.446232 2.523721 3.063332 6.690999 6.941316 0.000000 4.611117 4.405940 3.492459 4.684817 6.006453 2.158599 7.207108 4.018935 1.094748 8.506655 5.565210 6.461983 3.747147 4.886321 4.767494 6.144210 6.256072 2.439874 2.486250 7.268086 7.327291 1.771175 0.000000 3.169583 3.052211 2.859951 4.274656 5.348935 2.179351 6.705750 2.718927 1.094212 7.845328 3.902374 4.874639 3.213603 4.458383 4.749355 5.529706 5.304974 3.067471 2.485067 7.022733 6.819563 1.775790 1.766557 0.000000 5.453088 5.434106 5.232931 4.194302 2.783511 6.612549 2.168904 5.210467 7.766913 1.094707 5.952925 6.620011 5.405579 4.355312 4.718104 3.135310 2.536390 6.907106 6.763811 3.066099 2.500300 7.885089 8.703791 7.837666 0.000000 5.715757 6.160607 5.237751 4.210040 2.781160 6.597010 2.168601 5.609577 7.738657 1.094630 6.490724 6.957070 5.103602 4.722905 4.397965 2.574471 3.080910 6.660031 6.974556 2.504893 3.064301 7.663075 8.653384 8.014788 1.774676 0.000000 6.757483 6.621480 5.999078 4.680369 3.471258 7.209147 2.159276 6.355069 8.524515 1.094554 7.471123 8.169317 6.145589 4.822473 4.826865 3.763930 3.734381 7.253981 7.341936 2.473456 2.472828 8.647439 9.356801 8.783981 1.771917 1.772151 0.000000 2.071937 2.688368 4.045181 5.147461 5.327358 4.681769 6.713934 2.644431 4.337305 7.290303 1.095789 2.147903 4.280100 5.313091 6.096956 5.491373 4.631821 5.712664 4.892904 7.465516 6.853765 4.477884 5.239454 3.484593 6.827478 7.441391 8.315754 0.000000 2.071869 2.688336 4.045802 4.688193 4.387540 5.143446 5.615815 2.644377 5.285487 5.917247 1.095815 2.147942 4.281349 4.856310 5.730401 4.596393 3.469298 6.091973 5.342309 6.509126 5.776031 5.405648 6.299183 4.657655 5.304510 6.094743 6.921795 1.788696 0.000000 3.355251 4.832435 5.734061 6.689733 6.362116 6.684224 7.685717 4.503264 6.331416 7.815360 2.161457 1.093545 5.588246 7.075106 7.609652 6.216664 5.574270 7.586209 7.107478 8.488181 8.041037 6.119937 7.296134 5.635831 7.225754 7.718141 8.862946 2.496881 2.496904 0.000000 2.655137 4.630085 4.859323 5.666258 5.129946 6.041749 6.442209 3.946192 5.927434 6.489202 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1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13234 0.85928 0.95104 0.87693 1.18114 1.07036 1.20055 0.36162 0.21401 0.38311 1.13247 0.85919 0.97374 0.83921 1.10313 1.22692 1.07104 0.39327 0.42626 0.19734 1.17426 0.81401 0.72551 0.58543 0.87404 0.86703 0.91063 0.02406 0.02946 0.11855 1.17427 0.81416 0.72424 0.63356 0.85272 0.88936 0.92980 0.08205 0.12952 0.21199 1.17426 0.81419 0.72524 0.60657 0.87573 0.88250 0.91814 0.05694 0.12071 0.18539 1.17426 0.81421 0.72492 0.61685 0.87491 0.86544 0.93379 0.06559 0.14548 0.20674 1.17425 0.81426 0.72565 0.59188 0.87073 0.88436 0.92106 0.08661 0.09971 0.19962 1.17457 0.81385 0.80428 0.25998 0.77088 0.82750 0.86808 0.14278 0.08409 0.06849 1.17420 0.81432 0.72515 0.68135 0.87782 0.92673 0.92266 0.13942 0.22484 0.22443 1.17422 0.81433 0.72662 0.67000 0.91524 0.88614 0.92162 0.21302 0.15496 0.22874 1.17431 0.81425 0.74860 0.57481 0.90848 0.81540 0.90122 0.14191 0.06535 0.09302 1.17418 0.81434 0.72690 0.67184 0.92849 0.90711 0.90215 0.21287 0.17712 0.16942 0.51713 0.25880 0.51568 0.26153 0.51827 0.27649 0.51857 0.28593 0.52027 0.27307 0.51882 0.27001 0.51629 0.25703 0.51953 0.28160 0.51917 0.27547 0.51527 0.27001 0.51538 0.26615 0.51659 0.25464 0.51554 0.27153 0.51579 0.27266 0.51623 0.26569 0.51789 0.25864 0.51792 0.25898 0.51197 0.27326 0.51267 0.25866 0.51271 0.25850 0.2172 -0.6384 -1.6351 1.7687 -72.1348 -69.8483 -81.2210 -4.1926 -0.7766 -2.1113 2.2666 4.5531 -6.8197 -4.1926 -0.7766 -2.1113 24.8897 -2.9325 -4.1978 17.9402 -6.2554 5.2020 -3.3122 0.7200 5.0578 -1.0202 -2517.9285 -1370.0396 -310.4594 -66.8338 14.5507 -46.3886 -10.8197 -0.6990 -0.5254 -644.1995 -473.5003 -281.6231 -7.0679 10.9482 -6.8219 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 0 152.1058 AuxInfo=1/0/N:10,9,12,7,6,11,5,4,3,8,2,1/CRV:10.3,11.1/rA:32OO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s7;s1;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328872 0.000000 2.421588 2.475320 0.000000 3.478715 3.086879 1.556072 0.000000 3.584954 3.692094 2.602080 1.544637 0.000000 3.520767 3.061640 1.554832 2.566965 3.965449 0.000000 5.090234 4.887792 3.976458 2.572983 1.545756 5.136830 0.000000 1.398742 1.254579 1.525096 2.514586 3.076206 2.518523 4.498485 0.000000 3.659149 3.645321 2.594681 3.961179 5.190576 1.543304 6.506993 3.076451 0.000000 5.771621 5.883574 5.176823 3.953580 2.575006 6.492904 1.543825 5.478349 7.761502 0.000000 1.497038 2.748188 3.807598 4.731643 4.663567 4.774905 6.050924 2.457020 4.744852 6.528728 0.000000 2.425906 4.238352 4.832802 5.784724 5.497207 5.859681 6.879462 3.727061 5.647726 7.123932 1.525275 0.000000 2.393351 3.319596 1.106532 2.187888 2.811446 2.187362 4.247728 2.139468 2.803088 5.273646 3.890001 4.591040 0.000000 3.945283 2.830192 2.178551 1.108273 2.183800 2.803508 2.820537 2.735494 4.262665 4.255341 4.994357 6.233684 3.092242 0.000000 4.367490 4.083725 2.170784 1.108923 2.179277 2.732832 2.793852 3.462024 4.165543 4.236819 5.716463 6.683768 2.542026 1.782308 0.000000 3.572558 4.308492 2.822245 2.183137 1.109811 4.239745 2.181773 3.425718 5.282077 2.804634 4.741521 5.297391 2.577464 3.099660 2.544165 0.000000 3.098329 3.183543 2.856982 2.184647 1.109360 4.306927 2.175609 2.735482 5.390013 2.795958 3.896578 4.772546 3.153537 2.530638 3.097722 1.775655 0.000000 4.397861 4.063287 2.167550 2.729204 4.165412 1.107837 5.146242 3.462617 2.181377 6.559073 5.748991 6.744313 2.540376 3.070991 2.426975 4.353842 4.754842 0.000000 3.979663 2.799782 2.175617 2.802700 4.264122 1.107117 5.276621 2.736227 2.183991 6.692748 5.032530 6.300661 3.089971 2.582975 3.075060 4.784199 4.500376 1.781220 0.000000 5.725998 5.568177 4.247276 2.799219 2.179385 5.214550 1.109479 5.082963 6.623958 2.181825 6.841419 7.641945 4.429968 3.149464 2.561382 2.536431 3.091153 4.985311 5.422018 0.000000 5.435668 4.744480 4.263130 2.795223 2.177578 5.261413 1.109106 4.638459 6.701643 2.181734 6.278770 7.281673 4.781111 2.586704 3.107777 3.094251 2.528321 5.331893 5.165668 1.775078 0.000000 3.681109 4.294690 2.849575 4.267053 5.318856 2.200600 6.691139 3.458371 1.106194 7.843185 4.850455 5.481286 2.607268 4.810267 4.380788 5.176244 5.577711 2.559160 3.111143 6.752786 7.056627 0.000000 4.738568 4.469732 3.549506 4.757151 6.104060 2.195123 7.323636 4.079918 1.105150 8.655141 5.745649 6.661553 3.811653 4.936893 4.812660 6.241879 6.364973 2.512120 2.538837 7.350881 7.446931 1.788242 0.000000 3.237302 3.161774 2.890278 4.338347 5.433221 2.201086 6.821386 2.781865 1.105649 7.992390 4.040790 4.994449 3.189018 4.528993 4.784707 5.585656 5.405906 3.109046 2.536659 7.104634 6.955285 1.786930 1.783213 0.000000 5.524069 5.613650 5.346782 4.277674 2.842156 6.740956 2.197605 5.333486 7.932565 1.106416 6.044289 6.620134 5.502499 4.471665 4.802973 3.167617 2.609826 6.979817 6.877089 3.107993 2.546183 8.058500 8.875754 8.011166 0.000000 5.807920 6.327130 5.332024 4.279332 2.841578 6.702869 2.198355 5.723900 7.864667 1.106427 6.626265 7.012061 5.195676 4.820932 4.466579 2.618412 3.158434 6.716345 7.071987 2.549195 3.108383 7.789775 8.793246 8.139616 1.785907 0.000000 6.844761 6.787607 6.112767 4.770979 3.538453 7.335073 2.203753 6.469571 8.675679 1.105577 7.582679 8.203186 6.260403 4.945898 4.920140 3.820893 3.812525 7.317516 7.462785 2.528644 2.530158 8.794578 9.517301 8.948848 1.786914 1.787431 0.000000 2.121509 2.703452 4.129711 5.201308 5.402196 4.769534 6.792823 2.718797 4.518348 7.410838 1.105213 2.201593 4.352651 5.323965 6.167459 5.580127 4.684043 5.826556 4.897107 7.551169 6.908032 4.762069 5.399670 3.625088 6.942991 7.583266 8.441199 0.000000 2.122187 2.674085 4.113353 4.708350 4.446097 5.198653 5.664823 2.701284 5.433993 6.027336 1.105169 2.201552 4.360739 4.819588 5.774324 4.692251 3.502853 6.157649 5.299596 6.572899 5.778624 5.659726 6.424671 4.771097 5.406721 6.249444 7.028502 1.787823 0.000000 3.399779 4.882023 5.820669 6.729544 6.398193 6.800382 7.710766 4.590387 6.540643 7.859615 2.166821 1.105428 5.660422 7.081014 7.677162 6.265513 5.572822 7.734994 7.145681 8.542129 8.041845 6.436413 7.508333 5.780920 7.240611 7.791011 8.908290 2.551427 2.553451 0.000000 2.680402 4.652945 4.917811 5.667226 5.114845 6.140744 6.411486 3.999748 6.113655 6.466872 2.178299 1.103473 4.548728 6.224087 6.524886 4.777445 4.410803 6.917427 6.657834 7.171838 6.927747 5.857920 7.180870 5.618660 5.964669 6.243055 7.539975 3.115012 2.549247 1.791133 0.000000 2.677372 4.669434 4.928512 6.080602 5.962724 5.778864 7.425360 4.009788 5.312816 7.771363 2.178551 1.103459 4.536998 6.620703 6.872355 5.649267 5.395638 6.620918 6.339857 8.075772 7.893386 4.991511 6.277098 4.681840 7.385303 7.576356 8.870575 2.551628 3.115109 1.791079 1.789262 0.000000 0.8788025 0.5230926 0.3686592 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= 158 158 158 158 158 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 6328 NPrTT= 31188 LenC2= 5893 LenP2D= 19431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.26D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 158 158 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.418253075982 -542.551067727966 -0.132814651983 -542.665917995762 -0.114850267797 -541.821577663391 0.844340332371 -542.706321710699 -0.884744047308 -542.792640081290 -0.086318370591 -542.796038439372 -0.003398358082 -542.796252744542 -0.000214305170 -542.796274805524 -0.000022060981 -542.796126845259 0.000147960265 -542.796126551872 0.000000293387 -542.796127042420 -0.000000490548 -542.796127094238 -0.000000051818 -542.796127107195 -0.000000012957 -542.796127107795 -0.000000000600 -542.796127107813 -0.000000000018 -542.796127107819 -0.000000000006 -542.796127108 17 5.407340147011e+02 -2.767204697303e+03 9.324996877314e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.54491889e-02 -2.51184721e-01 -6.43279881e-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 30 31 32 8 8 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 1 1 -0.003033606 0.002405711 -0.020431197 0.007624474 -0.006756942 0.042741011 -0.004021153 0.006147362 -0.006770203 0.002194207 -0.007968261 0.001808689 -0.002780104 0.009068566 0.002625308 0.004054830 -0.000778092 0.003587031 0.002292966 -0.004323793 -0.001619114 -0.021352279 0.029264953 -0.030196246 0.003301905 0.003881393 -0.001457202 -0.006355511 -0.001456750 0.000523378 0.016617083 -0.025044709 0.009825576 -0.002169885 0.002240846 -0.008559911 0.001741357 -0.003039373 -0.005122262 0.000651001 0.001998564 0.006591878 -0.001368564 0.005529112 -0.004137198 0.001052959 -0.002921734 -0.007298777 0.003614412 -0.005895195 0.003823959 -0.005895770 0.002623368 -0.003659540 -0.003067973 0.000523502 0.006637698 -0.002722877 0.006944398 -0.003459174 -0.000017504 0.003804667 0.007064913 0.002288855 -0.002544804 -0.006703590 0.004407059 0.005951456 0.000096106 0.004225255 -0.004338696 0.003774909 0.002519538 -0.005862122 0.003490065 0.000312724 -0.003141016 -0.006729785 -0.007749585 -0.002293589 0.000988114 0.002534600 0.002926904 0.007201606 -0.002855592 -0.000550281 0.007592108 0.003172324 -0.004527655 0.003527155 -0.004520196 -0.004052853 -0.002474252 0.005305052 0.002185064 -0.003281055 0.042741011 0.008640535 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -542.805338975008 -542.805366360346 -0.000027385339 -542.805291660216 0.000074700130 -542.805289612991 0.000002047225 -542.805291949986 -0.000002336995 -542.805291980731 -0.000000030745 -542.805291993833 -0.000000013102 -542.805291994360 -0.000000000527 -542.805291994385 -0.000000000025 -542.805291994391 -0.000000000006 -542.805291994 10 5.399711506780e+02 -2.744056083934e+03 9.214815034288e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.799276 -18.752082 -10.016944 -9.952864 -9.910685 -9.894923 -9.894478 -9.892784 -9.887316 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0.851968 0.867653 0.872092 0.892875 0.939665 0.951382 0.964407 0.991318 1.017442 1.021013 1.022706 1.037546 1.054922 1.067373 1.073998 1.081846 1.085938 1.087724 1.106715 1.112329 1.123459 1.150026 1.178411 1.185281 1.206250 1.232078 1.265857 1.272106 1.344045 1.379723 1.510129 1.721486 1.760081 22.415500 22.494036 22.532644 22.576181 22.611510 22.617819 22.648168 22.660216 22.679367 22.691169 41.525581 41.564751 29.115580 29.116983 15.956385 15.959741 15.956857 15.958235 15.956618 15.957595 15.958910 15.957925 15.957358 15.957696 2.483076 2.813398 1.388543 1.387886 1.474984 1.377271 1.487138 1.508965 1.429975 1.432912 1.254175 1.666272 1.145788 1.118308 0.969175 1.080188 1.990598 1.252445 1.077986 1.107899 1.182927 1.347096 1.240587 1.217544 1.269909 1.155273 1.378892 1.449223 1.153485 1.399821 1.412002 1.342559 1.041205 1.487057 2.262113 2.389016 2.303766 2.056065 1.276912 1.063446 0.983733 1.086033 1.064676 1.055775 1.129462 1.324778 1.207251 1.151540 1.001419 1.171861 1.108019 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0.05135 -0.02268 -0.09296 -0.00122 0.00025 0.01641 -0.13202 -0.01540 -0.00568 -0.01052 -0.00858 -0.00357 -0.00120 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 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 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 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13245 0.85921 0.95471 0.89893 1.17328 1.04798 1.18362 0.38447 0.23657 0.39736 1.13253 0.85916 0.97538 0.85345 1.09746 1.22884 1.05173 0.40139 0.43741 0.21154 1.17431 0.81403 0.72522 0.59925 0.86516 0.85998 0.90664 0.02378 0.02889 0.13377 1.17431 0.81417 0.72318 0.64840 0.84242 0.88550 0.92420 0.08074 0.13220 0.19458 1.17430 0.81422 0.72381 0.62026 0.86746 0.87603 0.91167 0.05814 0.12204 0.18286 1.17430 0.81423 0.72354 0.63525 0.86960 0.85425 0.92778 0.07367 0.13847 0.18790 1.17431 0.81428 0.72404 0.61008 0.86018 0.87665 0.91318 0.08537 0.10560 0.19074 1.17469 0.81383 0.80672 0.28669 0.75492 0.81188 0.85363 0.14554 0.07849 0.06340 1.17425 0.81435 0.72359 0.69357 0.86976 0.92124 0.91396 0.14523 0.22693 0.22069 1.17426 0.81436 0.72485 0.68524 0.90716 0.87791 0.91424 0.21150 0.16023 0.22866 1.17444 0.81423 0.74997 0.60025 0.89727 0.79079 0.88724 0.15006 0.07092 0.09377 1.17422 0.81436 0.72620 0.68165 0.92619 0.89868 0.89516 0.21715 0.17452 0.16574 0.51256 0.26177 0.51093 0.27184 0.51336 0.29010 0.51312 0.29805 0.51448 0.28171 0.51413 0.28252 0.51142 0.26514 0.51405 0.29334 0.51384 0.28642 0.51056 0.27764 0.51078 0.27291 0.51157 0.26055 0.51083 0.27801 0.51100 0.27927 0.51136 0.27255 0.51311 0.26031 0.51298 0.26043 0.50736 0.28212 0.50882 0.26176 0.50881 0.26152 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 O O 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 H H -0.268580 -0.248883 -0.131034 -0.419684 -0.350814 -0.398988 -0.354428 0.210217 -0.703555 -0.698415 -0.228938 -0.673871 0.225669 0.217223 0.196541 0.188832 0.203811 0.203353 0.223448 0.192605 0.199733 0.211804 0.216304 0.227878 0.211164 0.209727 0.216092 0.226580 0.226595 0.210518 0.229426 0.229667 0.00000 4.53802120e-02 -2.54894506e-01 -6.38000417e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1153 -0.6479 -1.6216 1.7501 -71.9833 -69.3801 -81.4008 -4.1401 -0.9407 -2.3362 2.2714 4.8746 -7.1461 -4.1401 -0.9407 -2.3362 23.4148 -5.3850 -4.4579 18.2710 -8.2777 4.7692 -3.6935 -0.1827 5.3553 -1.6423 -2550.4285 -1442.0439 -319.2047 -71.6987 5.8463 -58.9425 -5.6438 -10.0098 2.4344 -656.4722 -484.3659 -296.0723 -6.2474 8.5310 -11.7978 0 -542.805292 3.17E-9 1.176E-5 1.6887648,3.6241742,-5.3129389,-3.0780742,-0.6993754,-1.7369431 C01 [X(C10H20O2)] 0.0453802 -0.2548945 -0.6380004 @ 0.000042313 -0.000038911 -0.000008614 -0.000000952 -0.000006305 0.000000838 0.000004616 -0.000033995 0.000009076 -0.000018571 -0.000004076 -0.000000760 0.000001916 0.000007394 -0.000001685 0.000008614 0.000023832 -0.000000030 -0.000000275 -0.000016651 -0.000008217 -0.000029470 0.000044215 0.000015525 -0.000011969 0.000006009 0.000012548 0.000004684 -0.000002822 -0.000003879 -0.000022447 0.000023960 -0.000023937 0.000005347 0.000009353 0.000000910 -0.000001099 0.000006833 0.000005671 -0.000000635 -0.000004784 -0.000000655 -0.000000824 -0.000004419 0.000004584 0.000001378 -0.000003733 -0.000001201 0.000000409 -0.000002680 -0.000004025 -0.000005505 -0.000001590 0.000010175 -0.000009185 -0.000005354 0.000005275 -0.000000636 -0.000007437 -0.000000040 -0.000001340 -0.000009396 -0.000004520 -0.000002546 0.000006718 0.000008630 -0.000008068 0.000003843 0.000006260 -0.000005751 0.000008606 0.000004947 0.000002632 -0.000006926 -0.000008840 0.000005578 -0.000006583 -0.000004706 0.000005117 -0.000011189 -0.000009230 0.000004067 0.000002448 0.000000169 0.000009125 0.000002774 0.000001929 0.000007821 0.000006490 -0.000006146 0.000009499 0.000006702 -0.000001579 0.000006160 0.000007673 0.000001528 152.1058 AuxInfo=1/0/N:10,9,12,7,6,11,5,4,3,8,2,1/CRV:10.3,11.1/rA:32OO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s7;s1;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000102916 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:10,9,12,7,6,11,5,4,3,8,2,1/CRV:10.3,11.1/rA:32OO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s7;s1;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17547.inp" -scrdir="/scratch/" chk=000102916-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 000102916 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 16 16 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 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 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 (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| 0.000100 0.000028 0.108046 0.030581 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.370969e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 739.7981467729 160 368 160 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 152.1058 AuxInfo=1/0/N:10,9,12,7,6,11,5,4,3,8,2,1/CRV:10.3,11.1/rA:32OO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s7;s1;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328872 0.000000 2.421588 2.475320 0.000000 3.478714 3.086878 1.556071 0.000000 3.584954 3.692094 2.602080 1.544636 0.000000 3.520766 3.061640 1.554831 2.566965 3.965448 0.000000 5.090234 4.887792 3.976458 2.572983 1.545755 5.136829 0.000000 1.398742 1.254580 1.525096 2.514586 3.076205 2.518523 4.498484 0.000000 3.659149 3.645321 2.594682 3.961179 5.190576 1.543304 6.506993 3.076451 0.000000 5.771621 5.883574 5.176823 3.953580 2.575006 6.492903 1.543825 5.478348 7.761502 0.000000 1.497038 2.748189 3.807598 4.731642 4.663567 4.774904 6.050923 2.457021 4.744853 6.528728 0.000000 2.425906 4.238353 4.832803 5.784724 5.497207 5.859681 6.879461 3.727062 5.647727 7.123932 1.525276 0.000000 2.393352 3.319596 1.106532 2.187888 2.811446 2.187361 4.247727 2.139467 2.803088 5.273645 3.890001 4.591041 0.000000 3.945283 2.830191 2.178550 1.108273 2.183800 2.803507 2.820537 2.735493 4.262665 4.255341 4.994356 6.233684 3.092241 0.000000 4.367489 4.083725 2.170784 1.108924 2.179276 2.732832 2.793852 3.462023 4.165543 4.236818 5.716462 6.683768 2.542025 1.782308 0.000000 3.572557 4.308491 2.822245 2.183137 1.109812 4.239744 2.181773 3.425717 5.282077 2.804634 4.741521 5.297391 2.577463 3.099659 2.544165 0.000000 3.098330 3.183543 2.856983 2.184647 1.109361 4.306927 2.175609 2.735482 5.390013 2.795957 3.896578 4.772546 3.153538 2.530638 3.097722 1.775655 0.000000 4.397861 4.063287 2.167550 2.729205 4.165413 1.107837 5.146241 3.462616 2.181377 6.559073 5.748991 6.744313 2.540376 3.070991 2.426975 4.353842 4.754843 0.000000 3.979663 2.799782 2.175618 2.802700 4.264122 1.107118 5.276621 2.736227 2.183992 6.692747 5.032531 6.300661 3.089971 2.582974 3.075060 4.784199 4.500376 1.781220 0.000000 5.725999 5.568177 4.247277 2.799220 2.179386 5.214550 1.109478 5.082963 6.623959 2.181824 6.841419 7.641945 4.429968 3.149465 2.561383 2.536431 3.091153 4.985312 5.422019 0.000000 5.435668 4.744479 4.263130 2.795223 2.177578 5.261413 1.109106 4.638459 6.701643 2.181733 6.278770 7.281673 4.781111 2.586704 3.107777 3.094250 2.528320 5.331893 5.165668 1.775078 0.000000 3.681109 4.294690 2.849575 4.267053 5.318856 2.200601 6.691138 3.458370 1.106194 7.843185 4.850455 5.481286 2.607268 4.810267 4.380788 5.176243 5.577711 2.559160 3.111144 6.752786 7.056627 0.000000 4.738568 4.469733 3.549506 4.757152 6.104060 2.195124 7.323636 4.079918 1.105150 8.655141 5.745649 6.661554 3.811654 4.936893 4.812661 6.241879 6.364974 2.512120 2.538838 7.350882 7.446932 1.788243 0.000000 3.237302 3.161774 2.890278 4.338347 5.433221 2.201087 6.821386 2.781864 1.105650 7.992390 4.040790 4.994449 3.189018 4.528993 4.784707 5.585655 5.405906 3.109046 2.536659 7.104635 6.955286 1.786931 1.783214 0.000000 5.524069 5.613650 5.346782 4.277674 2.842156 6.740956 2.197605 5.333486 7.932565 1.106417 6.044288 6.620133 5.502499 4.471665 4.802973 3.167618 2.609826 6.979817 6.877089 3.107993 2.546183 8.058500 8.875755 8.011166 0.000000 5.807920 6.327130 5.332024 4.279331 2.841578 6.702869 2.198355 5.723900 7.864667 1.106427 6.626264 7.012061 5.195676 4.820931 4.466578 2.618412 3.158434 6.716346 7.071987 2.549194 3.108382 7.789775 8.793246 8.139616 1.785908 0.000000 6.844760 6.787607 6.112767 4.770979 3.538453 7.335073 2.203753 6.469570 8.675679 1.105577 7.582678 8.203185 6.260403 4.945897 4.920140 3.820893 3.812524 7.317516 7.462784 2.528643 2.530158 8.794577 9.517301 8.948848 1.786914 1.787431 0.000000 2.121509 2.703453 4.129711 5.201308 5.402196 4.769534 6.792823 2.718797 4.518348 7.410838 1.105214 2.201594 4.352651 5.323965 6.167459 5.580126 4.684044 5.826556 4.897107 7.551169 6.908032 4.762069 5.399670 3.625087 6.942991 7.583266 8.441199 0.000000 2.122187 2.674085 4.113353 4.708350 4.446096 5.198653 5.664822 2.701285 5.433994 6.027335 1.105169 2.201552 4.360739 4.819587 5.774323 4.692251 3.502853 6.157649 5.299597 6.572899 5.778623 5.659726 6.424672 4.771097 5.406721 6.249444 7.028501 1.787824 0.000000 3.399780 4.882023 5.820669 6.729543 6.398193 6.800382 7.710766 4.590387 6.540643 7.859615 2.166820 1.105428 5.660422 7.081014 7.677161 6.265513 5.572822 7.734994 7.145681 8.542129 8.041845 6.436413 7.508333 5.780919 7.240611 7.791011 8.908290 2.551427 2.553451 0.000000 2.680402 4.652945 4.917810 5.667225 5.114845 6.140744 6.411485 3.999747 6.113655 6.466872 2.178299 1.103472 4.548728 6.224086 6.524885 4.777445 4.410803 6.917427 6.657834 7.171838 6.927746 5.857920 7.180870 5.618659 5.964668 6.243056 7.539975 3.115012 2.549246 1.791133 0.000000 2.677372 4.669434 4.928512 6.080602 5.962724 5.778864 7.425360 4.009788 5.312816 7.771363 2.178551 1.103459 4.536998 6.620703 6.872354 5.649267 5.395638 6.620918 6.339858 8.075772 7.893386 4.991511 6.277099 4.681840 7.385303 7.576356 8.870574 2.551628 3.115109 1.791079 1.789262 0.000000 C10H20O2 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 0 152.1058 AuxInfo=1/0/N:10,9,12,7,6,11,5,4,3,8,2,1/CRV:10.3,11.1/rA:32OO1CCCCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s7;s1;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8788025 0.5230926 0.3686592 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= 6328 NPrTT= 31188 LenC2= 5893 LenP2D= 19431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.26D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -542.447254864188 -542.569000774759 -0.121745910571 -542.644602684826 -0.075601910067 -542.018023368643 0.626579316182 -542.749613841379 -0.731590472735 -542.792823905547 -0.043210064169 -542.804988700764 -0.012164795217 -542.805341969312 -0.000353268547 -542.805367769125 -0.000025799814 -542.805246558951 0.000121210174 -542.805246424023 0.000000134928 -542.805246655964 -0.000000231942 -542.805246702087 -0.000000046122 -542.805246712917 -0.000000010831 -542.805246714039 -0.000000001121 -542.805246714066 -0.000000000027 -542.805246714056 0.000000000010 -542.805246714 17 5.399713208294e+02 -2.744056368245e+03 9.214816539287e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 939524096 MDV= 856472851 LenX= 856472851 LenY= 856446810 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= 12880 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049484. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.43D-15 1.01D-09 XBig12= 1.12D+02 4.50D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.43D-15 1.01D-09 XBig12= 4.44D+01 2.08D+00. 96 vectors produced by pass 2 Test12= 5.43D-15 1.01D-09 XBig12= 1.20D-01 3.02D-02. 96 vectors produced by pass 3 Test12= 5.43D-15 1.01D-09 XBig12= 2.85D-05 3.96D-04. 40 vectors produced by pass 4 Test12= 5.43D-15 1.01D-09 XBig12= 1.42D-09 2.82D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.01D-09 XBig12= 3.54D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 427 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.136 -2.414 122.824 1.058 -1.385 99.056 164.581 -10.799 177.381 -0.333 -5.891 190.520 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1348.700S 2017-07-30T10:24:27.000+02:00 -18.79928 -18.75208 -10.01694 -9.95287 -9.91067 -9.89492 -9.89448 -9.89278 -9.88731 -9.88613 -9.88085 -9.87815 -0.99834 -0.92062 -0.74326 -0.70673 -0.69666 -0.66034 -0.61789 -0.58212 -0.54703 -0.53522 -0.51107 -0.48830 -0.45208 -0.43352 -0.40886 -0.39745 -0.39530 -0.38097 -0.37486 -0.36481 -0.35407 -0.34895 -0.34652 -0.33704 -0.32433 -0.31879 -0.30790 -0.30478 -0.29480 -0.28990 -0.28792 -0.27889 -0.27424 -0.26554 -0.25071 -0.21858 -0.03930 0.05762 0.08228 0.08979 0.09170 0.10038 0.11074 0.11436 0.12200 0.13528 0.14123 0.15045 0.15089 0.15614 0.16193 0.16910 0.17045 0.17517 0.17914 0.18344 0.18733 0.18943 0.19076 0.19658 0.20102 0.20464 0.21417 0.21914 0.23558 0.24366 0.24813 0.25799 0.26622 0.27219 0.27856 0.28126 0.28725 0.29367 0.30017 0.31488 0.31612 0.32485 0.33728 0.35126 0.36539 0.37956 0.38500 0.39145 0.41420 0.42458 0.44445 0.46144 0.47882 0.49313 0.49910 0.50352 0.51666 0.53758 0.54979 0.55796 0.57320 0.67483 0.71273 0.73467 0.75409 0.78499 0.84786 0.85197 0.86767 0.87209 0.89287 0.93966 0.95139 0.96441 0.99132 1.01745 1.02102 1.02271 1.03755 1.05493 1.06737 1.07400 1.08185 1.08594 1.08773 1.10672 1.11234 1.12346 1.15003 1.17841 1.18528 1.20625 1.23208 1.26586 1.27211 1.34405 1.37972 1.51013 1.72149 1.76008 22.41550 22.49403 22.53265 22.57618 22.61152 22.61782 22.64817 22.66022 22.67937 22.69118 41.52558 41.56475 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 O O 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 H H -0.268601 -0.248916 -0.130875 -0.419711 -0.350774 -0.398956 -0.354397 0.210260 -0.703599 -0.698432 -0.228999 -0.673846 0.225613 0.217217 0.196539 0.188810 0.203797 0.203342 0.223428 0.192594 0.199716 0.211815 0.216315 0.227874 0.211163 0.209728 0.216096 0.226589 0.226611 0.210515 0.229420 0.229664 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.268601 -0.248916 0.094738 -0.005955 0.041832 0.027814 0.037913 0.210260 -0.047595 -0.061444 0.224201 -0.004246 0.00000 -3.74033632e-02 2.54234938e-01 -6.38799854e-01 1.24136494e+02 -2.41392777e+00 1.22823549e+02 1.05835691e+00 -1.38524152e+00 9.90557516e+01 -11.0162 -3.1962 0.0006 0.0009 0.0010 7.6349 14.6915 42.6094 52.4685 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0164 42.5632 52.3940 55.7812 74.9348 94.4155 113.3291 135.9077 149.0040 181.6681 219.2371 229.3461 237.4811 260.7318 288.9303 295.7484 340.7676 407.2613 427.4197 497.0748 633.5358 707.3019 729.6816 779.6367 786.7435 798.5886 820.2301 851.7489 890.7391 915.9491 944.3929 990.6312 1022.5493 1035.2500 1050.0682 1073.9835 1083.4109 1099.4692 1104.8879 1114.7189 1124.5531 1135.0815 1148.3923 1209.7068 1240.6647 1247.3300 1259.9728 1274.2111 1290.7104 1293.2285 1329.2906 1332.7139 1342.1476 1356.0379 1368.3012 1389.2768 1393.5625 1400.4589 1455.2086 1463.1238 1463.7754 1466.0892 1473.7561 1475.7922 1477.2502 1478.1040 1481.5320 1486.3381 1486.8979 1631.1771 2958.3318 2966.0385 2972.5452 2974.5646 2976.7741 2984.8146 2995.0061 2996.9645 3008.6250 3012.8126 3022.3788 3038.7224 3048.8551 3066.2745 3069.3817 3071.4171 3075.5435 3075.8321 3091.3990 3106.3692 3.6389 2.0111 3.0399 1.9607 2.9092 2.7850 2.2800 2.1173 2.6955 1.9357 1.7707 1.4184 1.2472 1.6242 3.0099 3.5814 3.3634 3.2431 3.0376 3.3735 2.5850 2.5615 1.2480 1.3879 2.0042 1.1075 2.3763 2.1403 2.0029 1.4997 1.5738 3.7042 2.2988 1.4811 3.1526 2.2238 2.0523 2.1575 2.6140 2.2462 2.2588 1.4705 2.5720 1.4739 1.2740 1.1399 1.2261 1.2442 1.1968 1.0976 1.4307 1.3480 1.3390 1.5708 1.5540 1.2157 1.2133 1.2706 1.0756 1.0752 1.0423 1.0783 1.0587 1.0681 1.0433 1.0502 1.0506 1.0782 1.0703 8.9930 1.0586 1.0596 1.0360 1.0592 1.0359 1.0601 1.0359 1.0977 1.0585 1.0886 1.0993 1.1021 1.1007 1.1065 1.1006 1.0993 1.1005 1.0997 1.0985 1.1025 0.0004 0.0021 0.0049 0.0036 0.0096 0.0146 0.0173 0.0230 0.0353 0.0376 0.0501 0.0440 0.0414 0.0651 0.1480 0.1846 0.2301 0.3169 0.3270 0.4911 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