Gaussian 09 GINC-KIMIK2034 CBGUSER 000182437 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1140999999999 0 1 AuxInfo=1/0/N:16,17,12,13,7,8,9,10,11,14,15,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,12.1,13.1/rA:37OOOOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s7;s4s8;;s1;s2;s3s5s11;s4s6s11;s12;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20000.inp" -scrdir="/scratch/" chk=000182437.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182437 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R35 R36 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 7 12 8 13 9 14 10 15 14 15 9 18 19 10 20 21 22 23 24 25 14 15 26 27 16 28 29 17 30 31 32 33 34 35 36 37 1.4448 1.4524 1.4448 1.4524 1.4648 1.3746 1.4648 1.3747 1.2032 1.2032 1.5251 1.1037 1.1065 1.5251 1.1037 1.1065 1.102 1.1123 1.102 1.1123 1.506 1.506 1.1189 1.1189 1.5182 1.1038 1.1036 1.5182 1.1038 1.1036 1.0945 1.0987 1.0992 1.0945 1.0987 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 A64 7 8 9 10 1 1 1 9 9 18 2 2 2 10 10 20 3 3 3 7 7 22 4 4 4 8 8 24 14 14 14 15 15 26 1 1 1 16 16 28 2 2 2 17 17 30 3 3 5 4 4 6 12 12 12 32 32 33 13 13 13 35 35 36 1 2 3 4 7 7 7 7 7 7 8 8 8 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 13 14 15 9 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 15 26 27 26 27 27 16 28 29 28 29 29 17 30 31 30 31 31 5 11 11 6 11 11 32 33 34 33 34 34 35 36 37 36 37 37 113.8235 113.8233 117.9028 117.9025 103.5633 109.0949 110.1464 112.4836 111.4783 109.8857 103.5633 109.0944 110.1472 112.4829 111.4781 109.8863 105.4154 104.6139 110.4909 113.8646 111.6325 110.4538 105.4165 104.6134 110.4914 113.8639 111.6319 110.4541 112.2645 108.7416 110.6943 110.6924 108.7394 105.4982 103.6541 108.8688 108.9616 112.519 112.5434 110.0123 103.654 108.8689 108.9616 112.519 112.5433 110.0124 123.3414 107.4196 129.2239 123.3394 107.4151 129.2305 111.6382 111.0909 110.9538 108.3285 108.3091 106.3185 111.6381 111.0906 110.9541 108.3285 108.3093 106.3185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 7 13 13 13 8 8 8 14 14 14 9 9 15 15 15 10 10 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 15 15 26 26 27 27 14 14 26 26 27 27 1 1 1 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 12 12 12 8 8 8 13 13 13 9 9 9 14 14 10 10 10 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 9 18 19 16 28 29 10 20 21 17 30 31 7 22 23 5 11 8 24 25 6 11 3 22 23 3 22 23 3 22 23 4 24 25 4 24 25 4 24 25 3 5 3 5 3 5 4 6 4 6 4 6 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 175.4827 -64.5297 56.1615 179.6247 -60.4061 59.5828 175.4753 -64.5383 56.1538 179.6248 -60.4061 59.583 133.5853 -106.0434 12.836 1.0654 -177.6385 133.5664 -106.0628 12.8169 1.0811 -177.6266 -120.3777 125.5322 -0.3785 121.9736 7.8835 -118.0272 -1.975 -116.0651 118.0242 -120.3615 125.5486 -0.3614 121.9907 7.9008 -118.0092 -1.9579 -116.0478 118.0422 -125.9815 55.4162 111.1915 -67.4108 -4.2633 177.1344 -126.1474 55.2465 -4.4276 176.9663 111.0249 -67.5813 178.8041 -60.1586 57.8867 61.3528 -177.6099 -59.5646 -63.6223 57.415 175.4603 178.8113 -60.1517 57.8936 61.36 -177.6031 -59.5578 -63.6152 57.4218 175.467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 7749 LenP2D= 24128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.58D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00293 0.00341 0.00424 0.00511 0.00557 0.00577 0.00707 0.00870 0.00968 0.01006 0.01099 0.02030 0.02222 0.04204 0.04249 0.05250 0.05289 0.05332 0.05359 0.05389 0.05479 0.05651 0.05666 0.05710 0.05717 0.05736 0.05755 0.05816 0.05846 0.05944 0.05993 0.06201 0.06893 0.09843 0.10998 0.11082 0.11083 0.11123 0.11143 0.12247 0.13224 0.13460 0.13560 0.13564 0.13596 0.13753 0.13833 0.15957 0.15995 0.16001 0.16003 0.16042 0.16234 0.21227 0.21873 0.21956 0.22003 0.22125 0.22239 0.23162 0.24863 0.25003 0.25052 0.25110 0.25145 0.25439 0.27300 0.29911 0.30473 0.30544 0.31314 0.31676 0.31695 0.31765 0.32089 0.32368 0.32405 0.32920 0.32987 0.33076 0.33256 0.33267 0.33280 0.33287 0.33296 0.33455 0.33528 0.33768 0.33792 0.33827 0.33907 0.34300 0.34363 0.34642 0.36448 0.37242 0.37978 0.38581 0.38719 0.42535 0.48806 0.50185 1.03203 1.05380 RFO step: Lambda=-2.32498877D-08. 1 2 3 0.00130865 0.00000117 0.00000000 0.00000086 0.00000002 0.00000002 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 R35 R36 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 A60 A61 A62 A63 A64 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 2.76379 2.77925 2.76389 2.77926 2.82098 2.62777 2.82180 2.62898 2.36352 2.36314 2.86752 2.10556 2.10101 2.86745 2.10562 2.10113 2.08785 2.08586 2.08780 2.08590 2.88070 2.88297 2.08259 2.08376 2.88740 2.10327 2.10500 2.88740 2.10323 2.10503 2.08863 2.08546 2.08530 2.08857 2.08546 2.08531 1.96200 1.96130 2.01792 2.01809 1.88942 1.92338 1.93880 1.90227 1.92074 1.88908 1.89062 1.92254 1.93914 1.90219 1.92008 1.88910 1.87836 1.88940 1.90309 1.94990 1.93897 1.90288 1.87864 1.89017 1.90260 1.94979 1.93852 1.90290 1.94458 1.90688 1.90790 1.90467 1.90068 1.89858 1.87543 1.91376 1.91669 1.93791 1.93686 1.88338 1.87590 1.91341 1.91674 1.93795 1.93672 1.88332 2.16131 1.93069 2.19114 2.16122 1.92658 2.19527 1.92830 1.92855 1.92622 1.89522 1.89529 1.88930 1.92791 1.92874 1.92640 1.89527 1.89526 1.88932 3.07052 -1.13376 0.95977 3.12972 -1.04541 1.02124 3.06566 -1.13849 0.95472 3.12175 -1.05326 1.01313 -3.10661 -0.99637 1.07165 -0.00768 -3.13954 -3.06818 -0.95747 1.11073 0.00337 -3.12241 -1.35358 2.85778 0.72860 2.83741 0.76560 -1.36359 0.76835 -1.30347 2.85053 -1.35738 2.85293 0.72413 2.83398 0.76110 -1.36770 0.76532 -1.30756 2.84682 -2.12195 1.02958 2.05538 -1.07628 -0.02041 3.13112 -2.28515 0.87264 -0.17800 2.97979 1.89225 -1.23315 3.13490 -1.05050 1.03854 1.04213 3.13992 -1.05422 -1.05257 1.04522 3.13426 3.13319 -1.05229 1.03702 1.04055 3.13826 -1.05562 -1.05400 1.04371 3.13301 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00005 -0.00006 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 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 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00002 -0.00001 0.00002 0.00008 0.00005 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00004 -0.00004 -0.00003 -0.00006 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-0.00044 -0.00042 -0.00048 -0.00047 -0.00045 2.76388 2.77926 2.76390 2.77929 2.82099 2.62777 2.82179 2.62900 2.36347 2.36309 2.86745 2.10556 2.10099 2.86744 2.10563 2.10112 2.08786 2.08585 2.08781 2.08589 2.88075 2.88301 2.08259 2.08375 2.88741 2.10327 2.10499 2.88740 2.10322 2.10502 2.08865 2.08545 2.08529 2.08858 2.08545 2.08530 1.96202 1.96134 2.01778 2.01807 1.88944 1.92334 1.93880 1.90215 1.92085 1.88911 1.89066 1.92254 1.93915 1.90220 1.92005 1.88906 1.87832 1.88940 1.90313 1.94985 1.93900 1.90289 1.87864 1.89026 1.90259 1.94980 1.93846 1.90286 1.94450 1.90692 1.90790 1.90466 1.90072 1.89858 1.87544 1.91373 1.91669 1.93793 1.93683 1.88340 1.87591 1.91337 1.91673 1.93798 1.93670 1.88333 2.16130 1.93064 2.19120 2.16120 1.92655 2.19531 1.92832 1.92857 1.92620 1.89520 1.89528 1.88932 1.92792 1.92878 1.92636 1.89524 1.89524 1.88933 3.06936 -1.13509 0.95845 3.12986 -1.04525 1.02140 3.06440 -1.13970 0.95347 3.12164 -1.05334 1.01303 -3.10604 -0.99588 1.07217 -0.00770 -3.13939 -3.06708 -0.95631 1.11190 0.00342 -3.12246 -1.35368 2.85773 0.72855 2.83742 0.76565 -1.36353 0.76832 -1.30345 2.85055 -1.35772 2.85247 0.72375 2.83360 0.76061 -1.36812 0.76500 -1.30799 2.84646 -2.12326 1.02845 2.05411 -1.07737 -0.02171 3.13000 -2.28587 0.87181 -0.17873 2.97896 1.89155 -1.23395 3.13472 -1.05069 1.03838 1.04197 3.13975 -1.05437 -1.05275 1.04503 3.13410 3.13273 -1.05275 1.03658 1.04010 3.13781 -1.05604 -1.05447 1.04324 3.13256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.005144 0.001309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.718436e-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 R32 R33 R34 R35 R36 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 16 16 16 17 17 17 7 12 8 13 9 14 10 15 14 15 9 18 19 10 20 21 22 23 24 25 14 15 26 27 16 28 29 17 30 31 32 33 34 35 36 37 1.4625 1.4707 1.4626 1.4707 1.4928 1.3906 1.4932 1.3912 1.2507 1.2505 1.5174 1.1142 1.1118 1.5174 1.1142 1.1119 1.1048 1.1038 1.1048 1.1038 1.5244 1.5256 1.1021 1.1027 1.5279 1.113 1.1139 1.5279 1.113 1.1139 1.1053 1.1036 1.1035 1.1052 1.1036 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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 A62 A63 A64 7 8 9 10 1 1 1 9 9 18 2 2 2 10 10 20 3 3 3 7 7 22 4 4 4 8 8 24 14 14 14 15 15 26 1 1 1 16 16 28 2 2 2 17 17 30 3 3 5 4 4 6 12 12 12 32 32 33 13 13 13 35 35 36 1 2 3 4 7 7 7 7 7 7 8 8 8 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 13 14 15 9 18 19 18 19 19 10 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 15 26 27 26 27 27 16 28 29 28 29 29 17 30 31 30 31 31 5 11 11 6 11 11 32 33 34 33 34 34 35 36 37 36 37 37 112.4143 112.374 115.6182 115.6279 108.2557 110.2016 111.0853 108.9919 110.0501 108.2361 108.3246 110.1532 111.1045 108.9874 110.0125 108.2373 107.6223 108.2545 109.0388 111.7209 111.0946 109.0272 107.6383 108.299 109.0109 111.7147 111.0688 109.028 111.4165 109.2563 109.3147 109.1296 108.9008 108.7805 107.4541 109.6506 109.8182 111.0339 110.9736 107.91 107.481 109.6301 109.8211 111.0361 110.9657 107.9062 123.8338 110.6206 125.543 123.8285 110.3852 125.7794 110.4837 110.4976 110.364 108.5883 108.5921 108.2489 110.4608 110.5087 110.3744 108.5907 108.5902 108.2498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 7 7 7 13 13 13 8 8 8 14 14 14 9 9 15 15 15 10 10 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 15 15 26 26 27 27 14 14 26 26 27 27 1 1 1 28 28 28 29 29 29 2 2 2 30 30 30 31 31 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 7 7 7 12 12 12 8 8 8 13 13 13 9 9 9 14 14 10 10 10 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 9 18 19 16 28 29 10 20 21 17 30 31 7 22 23 5 11 8 24 25 6 11 3 22 23 3 22 23 3 22 23 4 24 25 4 24 25 4 24 25 3 5 3 5 3 5 4 6 4 6 4 6 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 175.9281 -64.9597 54.9906 179.3198 -59.8975 58.5129 175.6491 -65.2308 54.7016 178.8632 -60.3471 58.0479 -177.9955 -57.0877 61.4008 -0.4401 -179.8825 -175.794 -54.8592 63.6399 0.1932 -178.9007 -77.5545 163.739 41.746 162.5719 43.8654 -78.1277 44.023 -74.6836 163.3234 -77.7719 163.4608 41.4895 162.3751 43.6078 -78.3635 43.8496 -74.9177 163.1111 -121.5789 58.9903 117.7643 -61.6664 -1.1694 179.3999 -130.9294 49.9984 -10.1984 170.7294 108.4179 -70.6543 179.6165 -60.1894 59.5042 59.7099 179.904 -60.4024 -60.3076 59.8865 179.5801 179.5188 -60.2916 59.4169 59.6192 179.8088 -60.4827 -60.3896 59.8 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 228.1140999999999 AuxInfo=1/0/N:16,17,12,13,7,8,9,10,11,14,15,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,12.1,13.1/rA:37OOOOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s7;s4s8;;s1;s2;s3s5s11;s4s6s11;s12;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.558592 0.000000 3.324130 7.442597 0.000000 7.445146 3.323978 4.566972 0.000000 4.203608 7.056060 2.270577 3.840713 0.000000 7.054237 4.203178 3.838130 2.270570 3.524545 0.000000 1.444785 9.757447 2.378904 6.843806 3.961958 6.197876 0.000000 9.759905 1.444780 6.842944 2.378905 6.200754 3.961804 9.115304 0.000000 2.333824 8.809366 1.464820 5.861618 2.736876 4.979016 1.525074 8.191512 0.000000 8.811764 2.333814 5.861093 1.464805 4.981943 2.736844 8.191789 1.525066 7.108338 0.000000 5.279767 5.279242 2.323175 2.323116 2.451014 2.451064 4.558485 4.558279 3.709809 3.709742 0.000000 1.452418 11.592482 4.519658 8.525478 5.522751 8.305266 2.427369 10.766717 3.687609 9.941214 6.346810 0.000000 11.592114 1.452414 8.522535 4.519470 8.306920 5.522236 10.763711 2.427359 9.938382 3.687588 6.346118 12.529424 0.000000 4.111403 6.574396 1.374636 3.465493 1.203221 3.062974 3.523878 5.827122 2.433093 4.751531 1.505996 5.349313 7.738495 0.000000 6.574548 4.111016 3.464293 1.374657 3.063919 1.203216 5.826178 3.523772 4.750444 2.433094 1.505984 7.738870 5.348832 2.500926 0.000000 2.335675 12.416316 5.538943 9.219130 6.021221 9.161180 3.681824 11.470335 4.641233 10.608035 7.201888 1.518166 13.392198 6.115870 8.547494 0.000000 12.413896 2.335669 9.214961 5.538698 9.162061 6.020560 11.465333 3.681812 10.603534 4.641214 7.201041 13.389931 1.518165 8.546355 6.115258 14.343603 0.000000 2.085403 10.494874 3.165223 7.716068 4.877675 6.846539 1.103714 9.956052 2.198056 9.022495 5.421794 2.717605 11.487979 4.422097 6.610989 4.043562 12.088031 0.000000 2.100685 9.316799 2.351269 6.510273 4.175235 6.092029 1.106473 8.676342 2.187659 7.909469 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11.093164 2.676766 5.723065 3.875563 11.648939 4.089744 10.243173 9.372342 1.803670 0.000000 3.377181 8.992915 2.117164 5.995931 2.673329 4.622307 2.182696 8.252688 1.104842 6.999703 4.093420 4.595118 10.237624 2.682829 4.757320 5.789947 11.078142 2.417301 2.627255 8.957388 8.120442 0.000000 2.546689 9.202315 2.126457 6.274766 2.736027 5.506370 2.174066 8.571153 1.103790 7.515968 4.123433 3.982514 10.303202 2.725984 5.228793 4.798541 11.078436 2.628717 3.079450 9.401504 8.260236 1.798386 0.000000 8.970670 3.377347 5.972735 2.118095 4.809364 2.641427 8.204469 2.182569 7.007843 1.104818 4.090613 10.178199 4.594716 4.823071 2.668634 11.040725 5.790085 8.917281 8.007286 2.415703 2.628240 6.715746 7.399801 0.000000 9.078848 2.546012 6.186318 2.126490 5.648823 2.771113 8.422284 2.173727 7.442207 1.103809 4.127619 10.130294 3.982921 5.258919 2.743118 10.929827 4.798384 9.254534 8.041916 2.629971 3.078546 7.320775 7.959942 1.798390 0.000000 5.636592 4.900098 3.112982 2.394844 2.819730 3.324410 5.484735 4.595440 4.410225 3.886132 1.102058 6.864306 5.911878 2.155559 2.154978 7.332416 6.590729 6.455974 5.550652 5.626238 4.321258 4.825345 4.505091 4.324088 4.396083 0.000000 4.859912 5.540120 2.393221 3.041885 3.328797 2.872100 4.595934 5.402867 3.885775 4.349390 1.102679 5.881268 6.756528 2.156771 2.152490 6.522614 7.227016 5.635127 4.345659 6.382498 5.464967 4.349631 4.369634 4.789523 4.446878 1.792454 0.000000 2.121960 11.148939 4.313834 8.591668 6.528571 7.493612 2.697764 11.001462 4.058538 9.809282 6.288415 1.113005 12.348850 5.688089 7.412323 2.189558 12.644785 3.137397 2.459318 11.924552 11.017404 4.837165 4.534131 9.992269 9.780303 6.864482 5.637282 0.000000 2.124775 12.270384 4.908105 9.527400 6.789821 8.376142 2.689824 11.956909 4.100282 10.761013 7.170666 1.113917 13.457510 6.236597 8.320277 2.189487 13.892320 2.522808 3.006084 12.849345 11.864011 4.763326 4.316462 10.807173 10.860470 7.706431 6.742843 1.800589 0.000000 11.263512 2.121688 8.651825 4.310118 7.677414 6.534910 11.073001 2.700326 9.933584 4.058329 6.279849 12.419868 1.112979 7.506484 5.689274 12.752572 2.189566 12.015270 10.999436 3.144765 2.460357 10.098379 10.003201 4.838939 4.532778 5.645926 6.745685 12.295185 13.313458 0.000000 12.316665 2.124831 9.545521 4.906067 8.565375 6.804098 11.959927 2.685541 10.832107 4.099141 7.168216 13.450090 1.113932 8.403127 6.243211 13.924294 2.189398 12.866477 11.772543 2.520088 2.995941 10.861681 11.033771 4.759906 4.319736 6.758356 7.604713 13.230779 14.304704 1.800537 0.000000 3.390518 12.811581 6.161393 10.370483 8.157178 9.639393 4.595263 12.751660 5.800122 11.716973 8.013871 2.176728 13.862738 7.422163 9.341267 1.105256 14.066269 4.843632 4.789412 13.749662 12.629132 6.715295 5.843376 11.980647 11.783942 8.319590 7.403562 2.534108 2.537504 13.674055 14.823988 0.000000 2.672716 12.325646 5.489479 9.768069 7.145206 9.198894 4.042565 12.133234 4.948842 11.168925 7.389460 2.175639 13.320024 6.610230 8.795828 1.103576 13.667176 4.267938 4.628866 13.127157 11.872574 5.900800 4.685901 11.365533 11.399634 7.575315 6.996466 3.106350 2.534154 13.012467 14.258581 1.793624 0.000000 2.665043 11.211252 4.962395 8.857499 6.891749 8.403039 4.043373 11.192716 4.908419 10.255115 6.535981 2.173882 12.200235 6.091890 7.942036 1.103493 12.399967 4.651809 4.292987 12.223048 11.025364 5.954560 4.878884 10.592571 10.377134 6.715635 5.939751 2.535844 3.105350 11.969030 13.181884 1.793601 1.788370 0.000000 12.862746 3.390623 10.396799 6.166033 9.808867 8.195476 12.759157 4.594599 11.792429 5.801084 8.024219 13.858089 2.176414 9.422766 7.445850 14.101695 1.105224 13.769539 12.543190 4.841796 4.788375 12.038681 11.959848 6.714811 5.843599 7.462396 8.208378 13.593601 14.825140 2.533185 2.537560 14.917422 14.481978 13.221315 0.000000 12.291207 2.674239 9.749258 5.501175 9.362428 7.203232 12.061612 4.041208 11.180051 4.951970 7.413573 13.220711 2.175781 8.863879 6.648624 13.603351 1.103577 13.059975 11.710768 4.261050 4.628303 11.363319 11.505916 5.900098 4.688581 7.079662 7.484836 12.840823 14.159361 3.106445 2.533657 14.378155 14.089675 12.767709 1.793627 0.000000 11.234492 2.665005 8.873439 4.972457 8.555948 6.941992 11.179916 4.045660 10.309498 4.910868 6.555865 12.169543 2.174017 8.016672 6.126050 12.401482 1.103496 12.219179 10.929157 4.651368 4.299534 10.632670 10.520870 5.956739 4.875495 6.026668 6.606926 11.871906 13.155225 2.536537 3.105387 13.189289 12.828255 11.512026 1.793556 1.788384 0.000000 0.9475720 0.1091043 0.1021299 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= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 7680 LenP2D= 23775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.32D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 194 194 194 194 194 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -880.983046753647 -881.103806814623 -0.120760060976 -881.199102849113 -0.095296034489 -880.594760286097 0.604342563015 -881.321364650856 -0.726604364759 -881.357084452535 -0.035719801679 -881.374575054530 -0.017490601995 -881.375039772254 -0.000464717724 -881.375047277972 -0.000007505717 -881.375282670152 -0.000235392180 -881.375282717941 -0.000000047789 -881.375282868553 -0.000000150612 -881.375282985367 -0.000000116814 -881.375282990904 -0.000000005537 -881.375282990984 -0.000000000080 -881.375282991038 -0.000000000054 -881.375282991 16 8.783096242283e+02 -4.441407123145e+03 1.493390036039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.22259608e-04 1.77300168e+00 3.47288362e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000663960 -0.004458648 -0.007815754 -0.000704498 -0.004723773 0.007652504 -0.000779135 0.008625577 0.012110999 0.000806622 0.009086891 -0.011747830 0.004433301 -0.048873576 -0.050929037 -0.004482932 -0.050762173 0.049037351 0.005726870 -0.008526620 -0.003453159 -0.005703349 -0.008664224 0.003124555 -0.000167221 -0.002576608 0.008151789 0.000119200 -0.002266957 -0.008232908 0.000045699 0.022437616 0.000379753 -0.001112596 -0.007658819 -0.005756037 0.001069618 -0.007849320 0.005456271 -0.009242690 0.040492364 0.040679695 0.009279868 0.041951884 -0.039153921 0.005313436 0.002145193 -0.004951023 -0.005271048 0.001953307 0.005025227 0.000491155 0.000955473 0.006574188 -0.003594828 0.000250793 0.003728854 -0.000505938 0.001212268 -0.006539542 0.003595973 0.000390703 -0.003729097 0.003943734 -0.002033122 -0.000087536 0.001028373 0.004447654 0.005374870 -0.003942383 -0.002028130 0.000014460 -0.001023488 0.004656921 -0.005201548 -0.002097002 -0.009272237 0.005554777 0.002070490 -0.009073245 -0.005875359 0.001046259 0.006790877 0.000119491 0.005356650 0.003824944 0.003034135 -0.001018500 0.006783873 0.000142819 -0.005340836 0.003942899 -0.002875795 0.005160771 0.004960387 -0.001608666 0.001885406 -0.002556190 0.003037873 -0.003630252 0.001989473 -0.000854119 -0.005149944 0.004908765 0.001813664 -0.001900021 -0.002429269 -0.003133608 0.003629276 0.001945050 0.000931666 0.050929037 0.013239888 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -881.401493716154 -881.401514685934 -0.000020969780 -881.401514681211 0.000000004723 -881.401514752773 -0.000000071562 -881.401514813523 -0.000000060751 -881.401514818310 -0.000000004787 -881.401514818486 -0.000000000176 -881.401514818468 0.000000000018 -881.401514818470 -0.000000000002 -881.401514818 9 8.773654025242e+02 -4.407487404752e+03 1.477068390449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13241 0.85936 0.94603 0.91762 1.14591 1.05789 1.20238 0.33077 0.25847 0.42030 1.13241 0.85936 0.94604 0.91770 1.13331 1.05706 1.21575 0.32569 0.25771 0.42607 1.13244 0.85922 0.95681 0.89088 0.98327 1.20872 1.21652 0.15319 0.41785 0.43091 1.13244 0.85922 0.95648 0.89232 0.98198 1.20896 1.21754 0.15164 0.41613 0.43503 1.13254 0.85915 0.97827 0.85221 1.30108 1.04247 1.03075 0.44882 0.29160 0.29687 1.13254 0.85914 0.97835 0.85173 1.30035 1.04243 1.03174 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-18.6175 0.0388 9.4516 -0.4643 -7.8850 -68.8760 10.3998 -0.5842 -32.3218 6.6783 -0.9365 -15.0945 3.2611 11.8550 -9874.5237 -1274.1294 -440.0097 1.5703 644.2588 12.2135 -23.8092 410.9630 -30.6057 -2003.4645 -2072.4545 -310.9045 -2.4410 150.1961 7.4306 0 -881.4015148 3.703E-9 1.575E-5 23.3164936,-9.4748158,-13.8416778,0.0288194,7.0270457,-0.3452035 C01 [X(C11H20O6)] -0.0715532 0.4041501 0.1009204 @ 0.000013536 0.000002869 -0.000003611 -0.000009001 -0.000002981 -0.000001065 0.000005545 0.000003641 0.000009886 -0.000015876 -0.000000959 -0.000005249 0.000016283 0.000031262 0.000041650 -0.000018006 0.000035142 -0.000040887 -0.000043649 0.000000842 0.000021974 0.000015587 -0.000003565 0.000002451 0.000000348 0.000026724 -0.000017589 0.000016779 0.000011792 -0.000005107 -0.000000757 0.000046750 -0.000006335 -0.000000709 0.000009345 0.000010283 -0.000000313 0.000011051 -0.000010116 0.000009988 -0.000065344 -0.000042543 0.000012081 -0.000052276 0.000057493 -0.000001950 -0.000005865 -0.000000825 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AuxInfo=1/0/N:16,17,12,13,7,8,9,10,11,14,15,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,12.1,13.1/rA:37OOOOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s7;s4s8;;s1;s2;s3s5s11;s4s6s11;s12;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000182437 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H20O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1140999999999 0 1 AuxInfo=1/0/N:16,17,12,13,7,8,9,10,11,14,15,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,12.1,13.1/rA:37OOOOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s7;s4s8;;s1;s2;s3s5s11;s4s6s11;s12;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28564.inp" -scrdir="/scratch/" chk=000182437-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 000182437 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000225 0.000046 0.063844 0.028344 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.289038e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1171.6521260974 210 488 210 67 67 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 37 37 37 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 0 0 0 228.1140999999999 AuxInfo=1/0/N:16,17,12,13,7,8,9,10,11,14,15,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,12.1,13.1/rA:37OOOOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s7;s4s8;;s1;s2;s3s5s11;s4s6s11;s12;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.325400 0.000000 2.999060 7.569995 0.000000 7.574337 3.003192 4.686473 0.000000 4.868262 6.860370 2.331236 3.921589 0.000000 6.686495 4.897134 3.769808 2.331576 3.479468 0.000000 1.462533 9.959798 2.429522 7.085210 4.235763 5.831064 0.000000 9.993876 1.462587 7.099599 2.430089 6.027000 4.234763 9.492402 0.000000 2.414953 8.914276 1.492800 5.958552 2.749607 4.855279 1.517425 8.314664 0.000000 8.879700 2.416017 5.928345 1.493231 5.028248 2.750477 8.253689 1.517390 7.128199 0.000000 5.188546 5.195293 2.398025 2.396137 2.470783 2.474286 4.813591 4.811683 3.782589 3.782145 0.000000 1.470715 11.412782 4.269427 8.759200 6.291957 7.774814 2.437692 11.184695 3.751945 10.040125 6.385154 0.000000 11.463956 1.470723 8.783572 4.270193 7.956035 6.313552 11.195260 2.437169 10.115538 3.752154 6.386597 12.567198 0.000000 4.261934 6.521102 1.390556 3.567629 1.250719 3.017825 3.715933 5.914351 2.440728 4.822398 1.524403 5.602526 7.693049 0.000000 6.448152 4.280448 3.501129 1.391195 3.074309 1.250519 5.829451 3.716047 4.761547 2.441761 1.525599 7.609429 5.614913 2.519849 0.000000 2.417779 11.933180 5.188003 9.430521 7.105260 8.763329 3.751976 11.814856 4.825246 10.799104 7.055516 1.527945 12.976715 6.407871 8.416791 0.000000 11.954018 2.418203 9.441548 5.195391 8.930021 7.149243 11.796216 3.751921 10.851823 4.827042 7.070467 12.940591 1.527946 8.493724 6.436472 13.252510 0.000000 2.122720 10.892564 3.381201 7.966786 4.852218 6.573878 1.114213 10.338902 2.155110 9.069694 5.770384 2.745421 12.142740 4.549491 6.686774 4.114336 12.801951 0.000000 2.131923 9.716531 2.550107 6.929973 4.607485 5.480233 1.111809 9.327539 2.166911 8.016441 4.743069 2.679311 11.013869 3.886297 5.615891 4.088758 11.540764 1.803582 0.000000 10.917126 2.122181 7.972548 3.381278 6.778180 4.844502 10.326223 1.114245 9.123069 2.155045 5.767311 12.118504 2.746284 6.770307 4.545877 12.810954 4.111820 11.120439 10.144153 0.000000 9.833100 2.132255 6.996862 2.548803 5.690481 4.589110 9.408035 1.111869 8.145208 2.166446 4.735492 11.093165 2.676765 5.723065 3.875563 11.648939 4.089745 10.243173 9.372343 1.803670 0.000000 3.377181 8.992916 2.117164 5.995931 2.673329 4.622308 2.182697 8.252688 1.104842 6.999703 4.093419 4.595119 10.237624 2.682829 4.757320 5.789947 11.078143 2.417301 2.627255 8.957388 8.120443 0.000000 2.546689 9.202316 2.126457 6.274766 2.736027 5.506371 2.174067 8.571153 1.103791 7.515968 4.123433 3.982514 10.303202 2.725985 5.228793 4.798541 11.078437 2.628717 3.079450 9.401505 8.260237 1.798387 0.000000 8.970670 3.377347 5.972735 2.118094 4.809364 2.641426 8.204469 2.182569 7.007842 1.104817 4.090613 10.178198 4.594716 4.823071 2.668634 11.040725 5.790085 8.917281 8.007286 2.415703 2.628240 6.715746 7.399801 0.000000 9.078848 2.546012 6.186319 2.126490 5.648823 2.771112 8.422284 2.173727 7.442206 1.103809 4.127619 10.130294 3.982921 5.258919 2.743118 10.929826 4.798384 9.254533 8.041916 2.629972 3.078546 7.320775 7.959943 1.798390 0.000000 5.636592 4.900098 3.112983 2.394844 2.819729 3.324410 5.484735 4.595440 4.410225 3.886131 1.102059 6.864306 5.911877 2.155558 2.154977 7.332415 6.590729 6.455974 5.550652 5.626238 4.321258 4.825345 4.505091 4.324088 4.396083 0.000000 4.859912 5.540120 2.393222 3.041884 3.328796 2.872100 4.595934 5.402867 3.885775 4.349389 1.102678 5.881268 6.756527 2.156770 2.152489 6.522614 7.227016 5.635126 4.345660 6.382498 5.464967 4.349631 4.369635 4.789522 4.446877 1.792454 0.000000 2.121960 11.148939 4.313834 8.591667 6.528570 7.493612 2.697764 11.001462 4.058538 9.809281 6.288414 1.113004 12.348849 5.688088 7.412322 2.189558 12.644785 3.137396 2.459318 11.924552 11.017403 4.837166 4.534131 9.992269 9.780302 6.864481 5.637282 0.000000 2.124775 12.270384 4.908104 9.527399 6.789821 8.376142 2.689824 11.956909 4.100282 10.761013 7.170666 1.113917 13.457509 6.236596 8.320276 2.189486 13.892320 2.522807 3.006084 12.849345 11.864011 4.763325 4.316462 10.807172 10.860469 7.706430 6.742843 1.800589 0.000000 11.263512 2.121688 8.651825 4.310119 7.677414 6.534910 11.073001 2.700326 9.933584 4.058329 6.279849 12.419868 1.112978 7.506484 5.689274 12.752571 2.189565 12.015270 10.999436 3.144765 2.460357 10.098380 10.003201 4.838939 4.532778 5.645926 6.745685 12.295184 13.313457 0.000000 12.316664 2.124831 9.545521 4.906067 8.565375 6.804097 11.959927 2.685541 10.832106 4.099141 7.168216 13.450089 1.113932 8.403127 6.243211 13.924293 2.189398 12.866477 11.772543 2.520088 2.995941 10.861681 11.033772 4.759905 4.319736 6.758356 7.604713 13.230779 14.304703 1.800536 0.000000 3.390518 12.811581 6.161392 10.370482 8.157177 9.639393 4.595263 12.751660 5.800122 11.716973 8.013870 2.176728 13.862737 7.422162 9.341266 1.105256 14.066269 4.843631 4.789412 13.749662 12.629132 6.715294 5.843376 11.980646 11.783942 8.319590 7.403562 2.534108 2.537504 13.674054 14.823988 0.000000 2.672716 12.325647 5.489479 9.768069 7.145206 9.198895 4.042566 12.133234 4.948843 11.168925 7.389460 2.175640 13.320024 6.610230 8.795828 1.103576 13.667177 4.267938 4.628867 13.127157 11.872575 5.900801 4.685902 11.365534 11.399635 7.575316 6.996467 3.106351 2.534155 13.012467 14.258582 1.793624 0.000000 2.665043 11.211253 4.962396 8.857499 6.891749 8.403039 4.043373 11.192716 4.908419 10.255115 6.535981 2.173882 12.200234 6.091889 7.942036 1.103492 12.399968 4.651809 4.292988 12.223049 11.025364 5.954561 4.878884 10.592571 10.377134 6.715635 5.939751 2.535843 3.105350 11.969030 13.181884 1.793600 1.788370 0.000000 12.862746 3.390623 10.396800 6.166034 9.808867 8.195476 12.759158 4.594599 11.792429 5.801085 8.024220 13.858089 2.176415 9.422766 7.445851 14.101695 1.105224 13.769539 12.543190 4.841796 4.788375 12.038682 11.959848 6.714811 5.843600 7.462397 8.208378 13.593601 14.825140 2.533185 2.537560 14.917422 14.481978 13.221315 0.000000 12.291208 2.674239 9.749259 5.501176 9.362428 7.203232 12.061612 4.041208 11.180051 4.951971 7.413574 13.220711 2.175781 8.863879 6.648625 13.603351 1.103576 13.059975 11.710769 4.261050 4.628304 11.363320 11.505917 5.900098 4.688582 7.079662 7.484836 12.840823 14.159361 3.106445 2.533657 14.378155 14.089675 12.767710 1.793626 0.000000 11.234493 2.665005 8.873440 4.972458 8.555948 6.941992 11.179917 4.045661 10.309499 4.910869 6.555866 12.169543 2.174017 8.016673 6.126050 12.401482 1.103496 12.219180 10.929158 4.651368 4.299535 10.632671 10.520871 5.956739 4.875496 6.026669 6.606927 11.871906 13.155225 2.536537 3.105387 13.189289 12.828256 11.512027 1.793555 1.788383 0.000000 C11H20O6 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 0 0 0 228.1140999999999 AuxInfo=1/0/N:16,17,12,13,7,8,9,10,11,14,15,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)/CRV:10.3,11.3,12.1,13.1/rA:37OOOOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3s7;s4s8;;s1;s2;s3s5s11;s4s6s11;s12;s13;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9475720 0.1091043 0.1021299 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= 10153 NPrTT= 51138 LenC2= 7680 LenP2D= 23775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.32D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 194 194 194 194 194 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -881.006758914435 -881.119519432559 -0.112760518124 -881.193924314139 -0.074404881581 -880.593318353940 0.600605960200 -881.357163375717 -0.763845021777 -881.398034480014 -0.040871104296 -881.401415434146 -0.003380954132 -881.401559611606 -0.000144177460 -881.401569828779 -0.000010217173 -881.401519560124 0.000050268655 -881.401518950865 0.000000609258 -881.401519806302 -0.000000855437 -881.401519819931 -0.000000013629 -881.401519831092 -0.000000011161 -881.401519831513 -0.000000000421 -881.401519831594 -0.000000000081 -881.401519831610 -0.000000000016 -881.401519832 17 8.773654225905e+02 -4.407487670214e+03 1.477068601694e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250140936. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.58D-15 1.00D-09 XBig12= 1.50D+02 3.51D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.58D-15 1.00D-09 XBig12= 9.71D+01 2.97D+00. 111 vectors produced by pass 2 Test12= 9.58D-15 1.00D-09 XBig12= 2.15D-01 6.34D-02. 111 vectors produced by pass 3 Test12= 9.58D-15 1.00D-09 XBig12= 1.18D-04 1.17D-03. 55 vectors produced by pass 4 Test12= 9.58D-15 1.00D-09 XBig12= 8.62D-09 7.49D-06. 3 vectors produced by pass 5 Test12= 9.58D-15 1.00D-09 XBig12= 1.27D-12 1.13D-07. 1 vectors produced by pass 6 Test12= 9.58D-15 1.00D-09 XBig12= 3.79D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 503 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.540 0.123 133.560 6.369 0.619 113.540 233.871 0.564 215.571 21.472 0.114 203.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1668.600S 2017-10-17T05:11:47.000+02:00 -18.81055 -18.80975 -18.76349 -18.76242 -18.76202 -18.76146 -10.03578 -10.03462 -9.95934 -9.95843 -9.95289 -9.95216 -9.94475 -9.94431 -9.92897 -9.88653 -9.88614 -1.01476 -1.00987 -0.93875 -0.93737 -0.92935 -0.92850 -0.73482 -0.71709 -0.70018 -0.67073 -0.66114 -0.59087 -0.56809 -0.54838 -0.54670 -0.52519 -0.50656 -0.46604 -0.46051 -0.45331 -0.45064 -0.42606 -0.42317 -0.42188 -0.40933 -0.40719 -0.40498 -0.38543 -0.38296 -0.37734 -0.37100 -0.36713 -0.35000 -0.33913 -0.33725 -0.32928 -0.32828 -0.32603 -0.31205 -0.31163 -0.30485 -0.30195 -0.26987 -0.26911 -0.26139 -0.25893 -0.23273 -0.22911 -0.20609 -0.20555 -0.05507 -0.04469 0.04017 0.05434 0.05973 0.06407 0.08324 0.08414 0.09687 0.09731 0.10063 0.10203 0.11430 0.13240 0.13374 0.14030 0.14411 0.15325 0.15796 0.15949 0.16465 0.16582 0.16746 0.16862 0.17902 0.17985 0.18683 0.18776 0.19217 0.19327 0.19789 0.19860 0.19973 0.20370 0.20970 0.21095 0.23853 0.24150 0.25698 0.27130 0.27661 0.27768 0.28402 0.28638 0.29339 0.29362 0.29736 0.30765 0.31112 0.31599 0.32794 0.32884 0.33765 0.34017 0.34210 0.36943 0.38649 0.38673 0.39792 0.40048 0.42163 0.43942 0.45731 0.46600 0.47324 0.47841 0.49133 0.49454 0.51579 0.52909 0.55086 0.56997 0.63214 0.68934 0.70010 0.70753 0.73242 0.74720 0.77378 0.78890 0.80497 0.82394 0.84010 0.85291 0.85782 0.85951 0.87222 0.88800 0.90399 0.91269 0.91945 0.93177 0.93783 0.94355 0.95126 0.95495 0.95839 0.97224 0.97748 1.01180 1.01643 1.02177 1.04570 1.07833 1.08029 1.08278 1.08356 1.09162 1.09595 1.10092 1.13746 1.13992 1.17991 1.20565 1.21475 1.21769 1.25135 1.30404 1.31350 1.40370 1.62465 1.68496 1.72806 1.74448 1.74925 1.75815 22.34079 22.46172 22.46939 22.47024 22.51660 22.51721 22.58235 22.58695 22.62146 22.63042 22.63267 41.49419 41.49955 41.52561 41.52748 41.52865 41.55784 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 35 36 37 O O O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.271122 -0.271084 -0.249852 -0.251757 -0.233832 -0.232829 -0.249647 -0.248885 -0.270517 -0.271103 -0.601093 -0.206609 -0.206916 0.288598 0.287591 -0.677078 -0.676995 0.186755 0.206930 0.187206 0.206242 0.225535 0.247742 0.225611 0.247377 0.264604 0.266525 0.192063 0.184785 0.192433 0.184635 0.202548 0.228177 0.231504 0.202702 0.228084 0.231675 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 17 O O O O O O C C C C C C C C C C C -0.271122 -0.271084 -0.249852 -0.251757 -0.233832 -0.232829 0.144039 0.144562 0.202760 0.201885 -0.069964 0.170238 0.170151 0.288598 0.287591 -0.014850 -0.014535 0.00000 8.00022030e-02 4.08957393e-01 -7.18208831e-02 1.85539814e+02 1.23142328e-01 1.33559632e+02 6.36865473e+00 6.18718469e-01 1.13540168e+02 -4.0935 -0.6162 -0.0005 0.0006 0.0010 5.0167 14.2493 15.3168 21.6439 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0046 14.8852 21.5855 26.3052 33.4413 37.5895 60.7407 64.2039 91.1779 114.8997 117.4039 147.7526 159.0568 181.8406 186.1589 212.4808 236.3523 237.4938 239.8180 255.2715 285.7109 356.4847 392.2996 412.3443 413.1673 476.1606 477.3080 552.0206 587.0258 644.0761 760.9229 783.3141 789.7529 793.6131 816.7785 818.2497 835.8866 900.7201 921.4458 933.9372 946.3440 955.7381 1011.7960 1016.5323 1037.2264 1037.6612 1073.8744 1075.1363 1102.5712 1102.8644 1109.3327 1128.6599 1128.7401 1140.5629 1140.9491 1142.1300 1200.0693 1200.7529 1248.8742 1250.0979 1251.2578 1253.6488 1255.8616 1307.7035 1337.9728 1339.0038 1362.5715 1363.2533 1391.4938 1392.7349 1411.9170 1412.7097 1434.9248 1450.8030 1450.8739 1459.2425 1459.4552 1460.6214 1461.3751 1479.6375 1480.5488 1493.6656 1493.8002 1631.8133 1654.7123 2913.7865 2914.2159 2924.7559 2925.2544 2963.6932 2964.0907 2978.3701 2978.5636 2995.1648 2995.4192 3023.6243 3023.9850 3041.8384 3092.3912 3092.6992 3093.0742 3093.3600 3102.1712 3102.1901 3111.6071 3.8615 5.2374 3.6415 7.7149 5.5015 4.0441 1.7221 1.7447 5.9244 6.2011 4.5720 3.4657 4.3180 3.0389 3.5386 2.5496 1.1855 1.2955 3.3172 3.5125 2.7263 3.5872 2.4060 2.8024 2.7580 3.2039 3.0155 5.3011 5.0191 4.7790 4.9676 2.6045 2.5101 3.0153 1.1119 1.1066 3.9056 4.8537 2.3227 2.6407 2.2474 3.6091 2.3981 2.7814 2.5531 2.5849 3.0765 3.1405 2.7126 2.6850 2.0282 2.0515 2.0234 1.7033 1.6234 2.3582 1.1081 1.1118 1.4673 1.2006 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