Gaussian 09 GINC-KIMIK2131 CBGUSER 000040540 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.09389999999996 0 1 AuxInfo=1/0/N:7,6,13,8,12,11,10,9,5,4,3,2,1/rA:31OOOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s1s7;s2s5;s2;s3s10;s3;s4s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20277.inp" -scrdir="/scratch/" chk=000040540.chk nprocshared=8 mem=31GB #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 000040540 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 5 8 9 10 11 12 13 31 6 9 14 7 15 16 8 17 18 19 20 21 22 11 23 24 25 26 13 27 28 29 30 1.4374 1.4354 1.4189 1.422 1.4224 1.4207 1.4224 0.9726 1.519 1.5163 1.0973 1.5081 1.0938 1.0968 1.514 1.093 1.0964 1.0951 1.0936 1.0972 1.0968 1.5166 1.0955 1.0962 1.0955 1.0963 1.5166 1.0954 1.0963 1.0933 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 11 13 1 1 1 6 6 9 5 5 5 7 7 15 6 6 6 8 8 17 1 1 1 7 7 19 2 2 2 5 5 21 2 2 2 11 11 23 3 3 3 10 10 25 3 3 3 13 13 27 4 4 4 12 12 29 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 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 8 10 12 31 6 9 14 9 14 14 7 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 5 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 13 27 28 27 28 28 12 29 30 29 30 30 108.4373 111.6301 111.4895 107.4828 106.173 109.8515 107.72 113.512 109.3903 109.9791 101.4867 113.0346 111.1025 113.2784 109.5548 108.2785 101.9249 113.775 109.8217 112.9877 109.9634 108.2431 106.9557 107.6559 109.706 111.2045 112.5769 108.6159 108.9177 110.3071 110.2393 110.3389 109.7069 107.321 109.0474 109.8416 108.9219 109.9549 109.6844 109.3726 109.0427 109.8876 108.9023 109.8859 109.7177 109.3871 109.0416 110.0691 108.8545 109.8917 109.6179 109.3476 109.0463 108.6437 107.7576 111.0948 111.1749 109.0311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 8 8 8 5 5 5 10 10 10 9 9 9 12 12 12 11 11 11 31 31 31 1 1 1 9 9 9 14 14 14 1 1 1 6 6 6 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 2 2 2 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 6 9 14 7 19 20 5 21 22 11 23 24 10 25 26 13 27 28 12 29 30 7 15 16 7 15 16 7 15 16 2 21 22 2 21 22 2 21 22 8 17 18 8 17 18 8 17 18 1 19 20 1 19 20 1 19 20 3 25 26 3 25 26 3 25 26 4 29 30 4 29 30 4 29 30 -15.4647 -138.5802 101.6367 -9.2134 110.3818 -131.5939 179.9982 -58.7639 59.5816 179.0383 -60.4032 59.3646 179.9937 -59.5072 60.2941 -179.9936 59.3893 -60.4437 -57.9296 -179.1492 62.8551 33.6435 155.2861 -82.7493 154.4249 -83.9325 38.0321 -82.3353 39.3073 161.2719 178.2128 56.9943 -61.0432 59.526 -61.6925 -179.73 -63.3905 175.391 57.3536 -37.7394 -159.6906 78.8152 -159.2122 78.8366 -42.6577 79.7809 -42.1703 -163.6646 29.9995 -87.284 150.5663 152.4908 35.2072 -86.9424 -86.4522 156.2643 34.1146 -60.8803 178.6196 58.3133 178.6308 58.1307 -62.1756 58.3202 -62.18 177.5137 59.1231 178.8368 -59.5459 179.849 -60.4373 61.18 -59.9523 59.7614 -178.6213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 5923 LenP2D= 19400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.08D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00342 0.00617 0.00624 0.00747 0.00788 0.01141 0.01400 0.02104 0.02960 0.03368 0.04204 0.04526 0.04866 0.05166 0.05375 0.05441 0.05493 0.05573 0.05795 0.05871 0.05901 0.06010 0.06056 0.06323 0.06392 0.06648 0.06840 0.06960 0.07564 0.08080 0.08247 0.09727 0.11171 0.11285 0.11376 0.11503 0.11620 0.11861 0.11897 0.13430 0.13733 0.13878 0.14446 0.16017 0.16086 0.19948 0.20955 0.21764 0.21980 0.23166 0.25077 0.27387 0.28245 0.28798 0.29978 0.30698 0.30969 0.31259 0.32377 0.33548 0.33976 0.34011 0.34020 0.34073 0.34095 0.34102 0.34108 0.34162 0.34213 0.34238 0.34361 0.34404 0.34513 0.34580 0.34625 0.35543 0.38632 0.39978 0.40587 0.41362 0.42166 0.42775 0.43118 0.53242 0.70475 1.19003 RFO step: Lambda=-7.80907848D-07. 1 2 3 0.00167258 0.00000190 0.00000000 0.00000123 0.00000040 0.00000040 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 D75 2.82139 2.81216 2.78182 2.77816 2.77659 2.78769 2.75855 1.90603 2.91945 2.89493 2.09489 2.92925 2.08302 2.09274 2.91400 2.08518 2.08859 2.09596 2.08550 2.09794 2.09626 2.88783 2.10143 2.09705 2.09521 2.09359 2.90412 2.09043 2.09766 2.09096 2.10114 1.89377 1.98436 2.03393 1.90300 1.85361 1.85315 1.88653 2.02320 1.93318 1.90736 1.78947 1.95926 1.91852 1.98390 1.92360 1.88783 1.78489 1.96788 1.92414 1.96567 1.92861 1.89151 1.84571 1.90272 1.87440 1.94431 1.98710 1.90597 1.88478 1.92269 1.91205 1.92880 1.91477 1.90071 1.90633 1.90257 1.91902 1.92230 1.91064 1.90298 1.93491 1.87435 1.94541 1.88908 1.92025 1.89805 1.97205 1.82523 1.92948 1.91983 1.91227 1.90250 1.97207 1.84957 1.94863 1.90012 1.89900 1.89196 -0.15173 -2.31484 1.92349 -0.27385 1.81850 -2.40167 3.04015 -1.13507 0.95544 3.07322 -1.10886 0.97632 2.10165 -2.12109 -0.04381 -1.50772 2.68777 0.64251 -1.20923 2.99466 0.93812 0.50992 2.64559 -1.53553 2.56303 -1.58449 0.51758 -1.53437 0.60130 2.70337 -3.01539 1.16366 -0.93240 1.21443 -0.88971 -2.98576 -0.98450 -3.08864 1.09849 -0.66099 -2.77639 1.39029 -2.77988 1.38791 -0.72860 1.38083 -0.73457 -2.85107 0.58405 -1.48079 2.63773 2.70097 0.63613 -1.52853 -1.46403 2.75431 0.58965 -1.35898 2.87274 0.80097 2.83523 0.78376 -1.28801 0.74305 -1.30842 2.90299 1.27136 -2.96201 -0.90330 -2.97945 -0.92964 1.12908 -0.88837 1.16144 -3.06303 0.00003 0.00003 0.00005 -0.00005 0.00002 0.00019 -0.00020 0.00016 0.00007 0.00003 0.00000 -0.00004 -0.00003 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00015 -0.00003 0.00000 0.00001 0.00002 0.00009 0.00001 0.00003 -0.00001 0.00008 -0.00003 -0.00002 0.00022 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00028 -0.00008 -0.00008 -0.00010 -0.00005 0.00003 0.00022 -0.00006 -0.00008 -0.00015 0.00004 0.00002 0.00025 -0.00008 -0.00011 -0.00009 0.00002 0.00000 0.00012 -0.00005 0.00003 -0.00005 -0.00005 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00004 0.00021 0.00012 0.00005 -0.00003 0.00000 0.00009 -0.00001 0.00002 0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00003 -0.00006 -0.00002 0.00002 -0.00001 0.00003 0.00007 0.00007 0.00005 -0.00002 0.00007 0.00005 -0.00002 0.00003 0.00001 -0.00006 0.00025 0.00015 0.00015 0.00004 -0.00003 0.00022 -0.00025 0.00019 0.00012 0.00005 -0.00003 -0.00008 -0.00005 -0.00005 -0.00007 -0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00011 0.00006 -0.00013 0.00003 -0.00001 0.00000 0.00008 -0.00003 -0.00001 -0.00001 0.00012 -0.00011 0.00029 -0.00002 -0.00012 0.00001 0.00021 -0.00010 -0.00008 -0.00002 -0.00002 -0.00005 -0.00021 0.00009 -0.00001 0.00006 0.00011 0.00009 -0.00006 0.00011 -0.00017 0.00001 0.00002 -0.00001 -0.00005 -0.00001 0.00000 -0.00003 0.00009 -0.00034 0.00008 -0.00014 0.00006 0.00018 0.00015 0.00009 -0.00019 0.00010 -0.00005 -0.00003 0.00008 0.00049 -0.00020 -0.00001 -0.00045 0.00031 -0.00018 0.00035 -0.00031 -0.00033 -0.00012 0.00055 -0.00020 0.00045 0.00005 0.00020 0.00011 -0.00044 -0.00038 0.00010 0.00007 0.00003 -0.00013 -0.00016 -0.00008 -0.00044 -0.00054 -0.00038 0.00111 0.00098 0.00102 -0.00062 -0.00102 -0.00136 0.00005 0.00021 0.00077 0.00153 0.00112 0.00143 -0.00003 -0.00018 -0.00011 0.00019 0.00005 0.00011 0.00009 -0.00005 0.00001 0.00035 0.00043 0.00009 0.00024 0.00031 -0.00003 0.00033 0.00041 0.00007 -0.00009 0.00009 0.00002 0.00020 0.00038 0.00031 0.00001 0.00019 0.00012 0.00016 0.00023 0.00013 0.00006 0.00013 0.00003 -0.00001 0.00005 -0.00005 -0.00048 -0.00024 0.00007 -0.00027 -0.00003 0.00028 -0.00031 -0.00007 0.00023 0.00014 0.00054 -0.00011 -0.00011 0.00029 -0.00036 -0.00009 0.00031 -0.00034 -0.00007 0.00001 -0.00003 -0.00007 -0.00012 0.00006 -0.00032 0.00015 0.00017 0.00006 0.00003 -0.00016 -0.00003 -0.00008 0.00009 0.00006 -0.00003 0.00000 0.00001 -0.00005 0.00005 0.00020 0.00000 -0.00003 0.00009 0.00004 0.00014 0.00005 0.00009 -0.00003 0.00018 -0.00012 -0.00004 -0.00015 0.00008 0.00005 0.00008 -0.00003 -0.00012 0.00001 0.00001 -0.00013 0.00026 -0.00014 0.00009 -0.00013 0.00003 0.00004 0.00011 -0.00013 -0.00003 0.00009 -0.00007 0.00014 -0.00020 -0.00004 0.00006 0.00003 -0.00001 0.00010 -0.00005 -0.00007 -0.00006 0.00018 -0.00009 0.00032 0.00017 -0.00008 -0.00036 -0.00003 -0.00002 0.00004 0.00013 -0.00012 0.00007 -0.00007 -0.00005 -0.00013 0.00040 -0.00022 -0.00029 0.00033 -0.00010 0.00028 0.00004 0.00032 -0.00056 0.00008 -0.00021 -0.00077 -0.00071 -0.00075 0.00074 0.00078 0.00064 0.00078 0.00074 0.00055 -0.00184 -0.00198 -0.00195 0.00143 0.00161 0.00157 0.00094 0.00110 0.00111 -0.00107 -0.00058 -0.00052 0.00053 0.00069 0.00080 0.00060 0.00076 0.00087 0.00052 0.00069 0.00080 -0.00013 -0.00010 -0.00006 -0.00019 -0.00015 -0.00012 -0.00011 -0.00008 -0.00004 -0.00003 -0.00008 0.00003 -0.00031 -0.00036 -0.00025 -0.00032 -0.00037 -0.00026 -0.00035 -0.00023 -0.00029 -0.00020 -0.00008 -0.00014 -0.00026 -0.00013 -0.00019 0.00128 0.00106 0.00111 0.00109 0.00087 0.00092 0.00135 0.00113 0.00118 -0.00140 -0.00155 -0.00207 -0.00118 -0.00132 -0.00184 -0.00127 -0.00141 -0.00194 0.00017 0.00016 0.00012 -0.00003 -0.00015 0.00028 -0.00057 0.00035 0.00029 0.00010 0.00000 -0.00024 -0.00008 -0.00013 0.00002 0.00005 -0.00002 -0.00001 0.00000 -0.00009 -0.00006 0.00026 -0.00013 0.00000 0.00008 0.00004 0.00022 0.00002 0.00008 -0.00004 0.00030 -0.00022 0.00025 -0.00017 -0.00004 0.00006 0.00029 -0.00013 -0.00020 -0.00001 0.00000 -0.00017 0.00005 -0.00006 0.00009 -0.00007 0.00014 0.00013 0.00005 -0.00003 -0.00020 0.00010 -0.00005 0.00013 -0.00025 -0.00005 0.00006 0.00001 0.00008 -0.00025 0.00004 -0.00021 0.00000 0.00036 0.00006 0.00042 -0.00002 0.00002 -0.00041 -0.00006 0.00006 0.00053 -0.00007 -0.00013 -0.00038 0.00024 -0.00022 0.00022 0.00009 -0.00056 -0.00041 0.00088 -0.00030 0.00073 0.00009 0.00052 -0.00045 -0.00037 -0.00059 -0.00068 -0.00064 -0.00072 0.00061 0.00063 0.00056 0.00033 0.00020 0.00017 -0.00074 -0.00100 -0.00093 0.00081 0.00059 0.00021 0.00098 0.00131 0.00188 0.00046 0.00054 0.00092 0.00050 0.00052 0.00069 0.00079 0.00081 0.00099 0.00062 0.00064 0.00081 0.00022 0.00033 0.00003 0.00005 0.00016 -0.00014 0.00022 0.00033 0.00003 -0.00012 0.00000 0.00005 -0.00012 0.00001 0.00006 -0.00031 -0.00018 -0.00014 -0.00019 0.00000 -0.00016 -0.00014 0.00005 -0.00011 -0.00027 -0.00008 -0.00024 0.00080 0.00082 0.00118 0.00082 0.00084 0.00120 0.00104 0.00106 0.00142 -0.00126 -0.00101 -0.00218 -0.00129 -0.00103 -0.00220 -0.00136 -0.00110 -0.00227 2.82156 2.81232 2.78194 2.77813 2.77644 2.78797 2.75799 1.90638 2.91973 2.89503 2.09489 2.92901 2.08293 2.09261 2.91402 2.08523 2.08856 2.09596 2.08550 2.09785 2.09620 2.88809 2.10130 2.09705 2.09529 2.09363 2.90434 2.09045 2.09775 2.09093 2.10144 1.89355 1.98461 2.03376 1.90297 1.85367 1.85344 1.88640 2.02300 1.93318 1.90735 1.78930 1.95931 1.91846 1.98399 1.92353 1.88797 1.78502 1.96794 1.92411 1.96547 1.92871 1.89146 1.84584 1.90247 1.87435 1.94438 1.98711 1.90605 1.88454 1.92273 1.91184 1.92880 1.91513 1.90077 1.90674 1.90254 1.91904 1.92189 1.91058 1.90303 1.93544 1.87428 1.94528 1.88870 1.92049 1.89783 1.97227 1.82531 1.92892 1.91942 1.91315 1.90220 1.97280 1.84965 1.94915 1.89967 1.89864 1.89137 -0.15241 -2.31547 1.92277 -0.27324 1.81913 -2.40111 3.04048 -1.13487 0.95561 3.07248 -1.10986 0.97539 2.10246 -2.12049 -0.04360 -1.50673 2.68907 0.64439 -1.20878 2.99520 0.93904 0.51042 2.64610 -1.53484 2.56382 -1.58368 0.51856 -1.53375 0.60194 2.70418 -3.01517 1.16399 -0.93237 1.21448 -0.88955 -2.98590 -0.98427 -3.08831 1.09852 -0.66112 -2.77639 1.39034 -2.77999 1.38792 -0.72854 1.38052 -0.73475 -2.85121 0.58386 -1.48079 2.63757 2.70083 0.63618 -1.52864 -1.46430 2.75423 0.58941 -1.35818 2.87356 0.80214 2.83605 0.78460 -1.28682 0.74409 -1.30736 2.90441 1.27009 -2.96302 -0.90547 -2.98074 -0.93067 1.12688 -0.88973 1.16034 -3.06530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000280 0.000062 0.007246 0.001673 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.379419e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 5 8 9 10 11 12 13 31 6 9 14 7 15 16 8 17 18 19 20 21 22 11 23 24 25 26 13 27 28 29 30 1.493 1.4881 1.4721 1.4701 1.4693 1.4752 1.4598 1.0086 1.5449 1.5319 1.1086 1.5501 1.1023 1.1074 1.542 1.1034 1.1052 1.1091 1.1036 1.1102 1.1093 1.5282 1.112 1.1097 1.1087 1.1079 1.5368 1.1062 1.11 1.1065 1.1119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 5 9 11 13 1 1 1 6 6 9 5 5 5 7 7 15 6 6 6 8 8 17 1 1 1 7 7 19 2 2 2 5 5 21 2 2 2 11 11 23 3 3 3 10 10 25 3 3 3 13 13 27 4 4 4 12 12 29 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 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 8 10 12 31 6 9 14 9 14 14 7 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 5 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 13 27 28 27 28 28 12 29 30 29 30 30 108.5052 113.6955 116.5359 109.0341 106.204 106.1775 108.0901 115.9206 110.7633 109.2836 102.529 112.2575 109.9229 113.6692 110.214 108.1647 102.2668 112.7515 110.2451 112.6247 110.5014 108.3756 105.7513 109.0177 107.3951 111.4009 113.8524 109.2041 107.9902 110.162 109.5525 110.5123 109.7082 108.9029 109.2244 109.009 109.9517 110.1396 109.4719 109.0325 110.8621 107.3926 111.4637 108.2364 110.0224 108.7501 112.9903 104.5778 110.5508 109.9981 109.565 109.0052 112.9912 105.9724 111.6484 108.8691 108.805 108.4012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 8 8 8 5 5 5 10 10 10 9 9 9 12 12 12 11 11 11 31 31 31 1 1 1 9 9 9 14 14 14 1 1 1 6 6 6 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 2 2 2 23 23 23 24 24 24 3 3 3 27 27 27 28 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 6 9 14 7 19 20 5 21 22 11 23 24 10 25 26 13 27 28 12 29 30 7 15 16 7 15 16 7 15 16 2 21 22 2 21 22 2 21 22 8 17 18 8 17 18 8 17 18 1 19 20 1 19 20 1 19 20 3 25 26 3 25 26 3 25 26 4 29 30 4 29 30 4 29 -8.6934 -132.6304 110.2078 -15.6905 104.1926 -137.6054 174.1877 -65.0349 54.7426 176.0823 -63.5327 55.9392 120.4159 -121.5293 -2.5101 -86.3858 153.9976 36.8134 -69.284 171.5814 53.7503 29.2163 151.581 -87.9796 146.8508 -90.7845 29.6549 -87.9127 34.452 154.8914 -172.7688 66.6727 -53.4223 69.5819 -50.9765 -171.0716 -56.4075 -176.9659 62.9391 -37.872 -159.0756 79.6576 -159.2751 79.5213 -41.7455 79.1159 -42.0877 -163.3545 33.4633 -84.8432 151.1308 154.7542 36.4478 -87.5783 -83.883 157.8106 33.7845 -77.8638 164.5957 45.8919 162.4465 44.906 -73.7977 42.5736 -74.967 166.3293 72.8435 -169.7108 -51.755 -170.71 -53.2643 64.6915 -50.9001 66.5457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 172.09389999999996 AuxInfo=1/0/N:7,6,13,8,12,11,10,9,5,4,3,2,1/rA:31OOOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s1s7;s2s5;s2;s3s10;s3;s4s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.651125 0.000000 6.261290 2.798644 0.000000 7.450491 4.722707 2.780785 0.000000 1.437423 2.389024 4.960007 6.135821 0.000000 2.364301 2.917826 4.809247 5.329524 1.519007 0.000000 2.370686 4.339517 6.302656 6.550307 2.343996 1.508150 0.000000 1.435436 4.608895 6.940013 7.658063 2.330619 2.347387 1.513973 0.000000 2.417758 1.418906 4.100226 5.891844 1.516278 2.538541 3.701571 3.548431 0.000000 4.766159 1.421997 2.393936 4.950263 3.677560 4.237601 5.672706 5.813866 2.350075 0.000000 6.030240 2.393696 1.422384 4.096599 4.777516 5.065648 6.557604 6.964743 3.678246 1.516604 0.000000 7.579214 4.107868 1.420721 2.394034 6.227819 5.970442 7.421790 8.199839 5.465469 3.679044 2.349935 0.000000 8.100783 4.970439 2.392605 1.422418 6.783165 6.187561 7.534869 8.480910 6.227606 4.781822 3.679513 1.516625 0.000000 2.056827 2.674607 5.226964 6.322690 1.097347 2.149038 2.759720 2.910948 2.154134 3.996676 4.928842 6.376328 7.019910 0.000000 3.309638 2.896820 4.348188 4.511088 2.191772 1.093755 2.185090 3.326196 3.026976 4.230508 4.745214 5.341514 5.490445 2.411297 0.000000 2.819992 3.024196 4.563980 5.120958 2.170297 1.096849 2.141249 2.739909 2.661468 4.118711 4.969882 5.772093 5.874469 3.052078 1.775361 0.000000 3.303845 5.100093 6.737105 6.638754 3.328277 2.190496 1.093004 2.186153 4.549817 6.377561 7.181687 7.790464 7.696361 3.818060 2.700032 2.428946 0.000000 2.844965 4.730297 6.719139 6.828545 2.728910 2.144262 1.096351 2.151164 4.211297 6.133259 6.917087 7.745000 7.894881 2.700416 2.428001 3.037640 1.773953 0.000000 2.052659 4.995959 7.162436 7.903133 2.979587 2.830739 2.165842 1.095148 3.883678 6.058101 7.262186 8.458919 8.660149 3.782550 3.882069 2.795483 2.416064 3.041224 0.000000 2.077252 5.514062 7.935365 8.601823 3.144120 3.291566 2.181573 1.093564 4.423988 6.738085 7.897924 9.174842 9.475020 3.452267 4.157291 3.801609 2.737964 2.384538 1.777595 0.000000 2.657599 2.073098 4.267526 6.074581 2.158570 2.812054 3.909383 3.607540 1.097199 2.606871 3.998326 5.684701 6.327044 3.066223 3.474293 2.508818 4.583278 4.647403 3.620522 4.571581 0.000000 2.679446 2.071966 4.742364 6.775517 2.150278 3.477576 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13229 0.85944 0.94107 0.89035 1.02632 1.10387 1.31836 0.23377 0.32281 0.42188 1.13227 0.85947 0.93732 0.90225 0.97370 1.20087 1.28191 0.14729 0.37733 0.43580 1.13226 0.85950 0.93585 0.89814 1.08536 1.07769 1.29578 0.26208 0.27191 0.44729 1.13227 0.85959 0.94194 0.88987 0.98595 1.19437 1.29125 0.19538 0.44518 0.50414 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0.14966 -1.0842 -1.9308 0.8785 2.3823 -75.3645 -80.4067 -78.4037 17.2502 -1.2219 2.1174 2.6939 -2.3484 -0.3454 17.2502 -1.2219 2.1174 -59.1807 -37.5414 -1.6365 21.3087 6.1230 3.2909 4.9654 0.0158 5.1520 -6.2803 -3976.9835 -1057.9742 -160.8277 152.2195 -19.7847 78.0010 13.9663 -3.0513 0.3930 -950.2160 -725.1981 -198.0564 26.6491 -18.0077 -3.3794 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 0 172.09389999999996 AuxInfo=1/0/N:7,6,13,8,12,11,10,9,5,4,3,2,1/rA:31OOOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s1s7;s2s5;s2;s3s10;s3;s4s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.711054 0.000000 6.638697 3.072361 0.000000 5.259991 2.693952 3.126112 0.000000 1.493015 2.430394 5.321992 3.778040 0.000000 2.429642 3.101500 5.375208 3.440418 1.544906 0.000000 2.416245 4.537550 6.923917 4.820750 2.414234 1.550093 0.000000 1.488132 4.738461 7.422328 5.770473 2.419502 2.407556 1.542023 0.000000 2.418757 1.472076 4.363585 3.799780 1.531929 2.608183 3.766419 3.562415 0.000000 4.870185 1.470139 2.468483 3.566022 3.777484 4.489995 5.928527 5.985382 2.463282 0.000000 6.139233 2.444608 1.469308 3.279225 4.866928 5.324813 6.843155 7.161213 3.789320 1.528171 0.000000 7.082161 3.701319 1.475182 2.499022 5.652355 5.414953 6.915729 7.696430 5.051492 3.582158 2.504341 0.000000 6.210016 3.404364 2.511733 1.459764 4.777776 4.229719 5.644714 6.608888 4.552733 3.883262 3.310275 1.536794 0.000000 2.117991 2.639917 5.542065 3.658419 1.108568 2.197713 2.902031 3.076246 2.167350 3.998582 4.914721 5.742902 4.898067 0.000000 3.365831 3.140321 5.038033 2.610704 2.211741 1.102285 2.233765 3.393932 3.147275 4.543802 5.076993 4.804285 3.490766 2.432942 0.000000 2.916288 3.172977 5.053794 3.661787 2.186117 1.107429 2.194417 2.805062 2.684611 4.361512 5.217084 5.204412 4.083542 3.077891 1.789564 0.000000 3.368493 5.307395 7.385995 5.315292 3.394391 2.223352 1.103428 2.214614 4.602573 6.653118 7.499337 7.287867 5.931890 3.956539 2.744853 2.472447 0.000000 2.872337 4.957449 7.404712 4.959625 2.816127 2.193170 1.105233 2.189331 4.318258 6.408542 7.226608 7.267729 5.962515 2.881240 2.484602 3.095205 1.791090 0.000000 2.126126 5.075039 7.554161 6.245768 3.038158 2.874031 2.203673 1.109136 3.833120 6.182491 7.414762 7.926663 6.883740 3.909893 3.936660 2.840135 2.456489 3.092663 0.000000 2.101055 5.649790 8.439677 6.654684 3.250983 3.370794 2.229821 1.103600 4.448985 6.899119 8.092636 8.692533 7.586569 3.660841 4.248967 3.881375 2.791196 2.448678 1.803711 0.000000 2.723535 2.127465 4.440181 4.306300 2.184310 2.816568 3.912744 3.596897 1.110184 2.773940 4.131204 5.240952 4.758578 3.095096 3.514523 2.457284 4.554834 4.692372 3.534748 4.575614 0.000000 2.598769 2.119090 4.963001 4.644722 2.173357 3.542810 4.484466 3.985914 1.109292 2.684277 4.115322 5.791253 5.469307 2.520661 4.110113 3.717520 5.404145 4.934849 4.290031 4.694466 1.805817 0.000000 4.991300 2.112559 3.410911 4.395633 4.086280 5.096640 6.417555 6.278164 2.744927 1.112030 2.177645 4.527657 4.889447 4.169627 5.237651 5.095878 7.247221 6.826074 6.530444 7.084776 3.204002 2.495476 0.000000 5.060826 2.122769 2.593630 4.180625 4.131092 4.703113 6.112585 6.068520 2.699189 1.109712 2.167339 3.889707 4.210042 4.606326 4.904907 4.320240 6.724082 6.755350 6.063816 7.038992 2.544642 2.985370 1.809121 0.000000 6.978529 3.379398 2.088560 4.350592 5.796900 6.365899 7.869247 8.081159 4.594143 2.150594 1.108737 3.220593 4.285821 5.832836 6.169488 6.225751 8.544070 8.264245 8.297082 8.994068 4.880687 4.728102 2.395873 2.583073 0.000000 6.192894 2.592039 2.139521 2.857342 4.838639 5.309151 6.783567 7.221268 4.022751 2.173029 1.107882 2.550654 3.206853 4.646267 4.900001 5.412743 7.496335 7.000597 7.629495 8.085176 4.602429 4.331302 2.610150 3.079147 1.801772 0.000000 7.970040 4.671841 2.054586 3.438043 6.575220 6.200027 7.671680 8.489716 5.951289 4.442888 3.348456 1.106209 2.179038 6.750901 5.597941 5.856803 7.924365 8.082378 8.627136 9.517564 5.995566 6.723823 5.409517 4.550767 3.862523 3.546144 0.000000 7.529956 4.080141 2.134946 2.696445 6.061616 5.957319 7.430671 8.234097 5.520578 3.936021 2.641480 1.110036 2.176337 5.952963 5.255050 5.924311 7.889322 7.641416 8.584158 9.168659 5.893377 6.146654 4.705532 4.473548 3.220809 2.282272 1.804340 0.000000 6.978521 4.431395 3.441421 2.060138 5.559298 4.824261 6.094935 7.230127 5.531517 4.969435 4.292299 2.164701 1.106491 5.603394 3.940059 4.740296 6.264246 6.308276 7.540256 8.164809 5.753989 6.468714 5.948973 5.313196 5.209844 4.055571 2.457878 2.540652 0.000000 5.900930 3.418864 2.700017 2.136519 4.582807 3.862975 5.256988 6.167028 4.320887 3.924862 3.661640 2.167857 1.111874 4.948828 3.314543 3.450343 5.416885 5.757564 6.280806 7.202776 4.278033 5.328693 5.007910 3.978183 4.631450 3.843039 2.534129 3.088000 1.799252 0.000000 4.508555 1.688856 2.884184 1.008627 3.022657 2.995420 4.473472 5.193772 2.832427 2.693834 2.754313 2.768283 2.026969 2.991698 2.441297 3.194542 5.094073 4.719463 5.640857 6.103833 3.392343 3.654484 3.499594 3.340311 3.855190 2.487038 3.780426 3.070551 2.903255 2.376331 0.000000 1.4384606 0.3764907 0.3155285 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= 162 162 162 162 162 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6067 LenP2D= 20167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.53D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 163 163 163 163 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -653.520325895103 -653.576616093431 -0.056290198328 -653.742590118348 -0.165974024917 -653.750219876074 -0.007629757726 -653.753642331572 -0.003422455498 -653.753691721848 -0.000049390276 -653.753701280433 -0.000009558585 -653.753773118162 -0.000071837729 -653.753773259518 -0.000000141356 -653.753773279958 -0.000000020440 -653.753773298534 -0.000000018577 -653.753773300142 -0.000000001607 -653.753773300192 -0.000000000051 -653.753773300190 0.000000000002 -653.753773300 14 6.517888594633e+02 -3.227655928609e+03 1.073520089432e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502843. IVT= 103604 IEndB= 103604 NGot= 4160749568 MDV= 4064575374 LenX= 4064575374 LenY= 4064547377 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.26564457e-01 -7.59642550e-01 3.45626074e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011029564 -0.027814926 0.002051645 -0.007568676 0.019474059 -0.020254750 0.014697277 0.015402368 0.021670884 0.001490554 0.029496059 -0.016212280 -0.021838066 -0.001548594 -0.008799916 -0.014983069 0.006789632 0.001564821 0.007238380 0.015381067 -0.007213638 0.019599584 0.011200312 0.011688591 0.017103395 -0.006084738 0.002992890 -0.013135863 0.000037456 0.003123047 0.013641535 -0.006885112 -0.004142002 -0.020241090 0.003334596 -0.001866923 0.000925909 -0.008787512 0.005753475 -0.004187851 -0.001995075 -0.009101452 -0.004324910 0.000146280 -0.002213081 -0.004160456 -0.002403636 0.005610969 0.000811524 0.005326536 0.003037639 0.001692783 0.002918531 -0.005897773 0.003192705 0.003062740 0.009636334 0.007347830 -0.001087447 -0.002633007 0.003474097 0.001884189 0.011088282 0.004714410 -0.010606178 -0.002532755 0.000101262 -0.012648944 -0.001490924 -0.001714839 -0.003007784 0.011552231 -0.006250324 -0.010287099 0.002402550 -0.000019543 -0.003682854 -0.010993689 -0.010506884 -0.008742872 0.001886191 -0.003896173 0.000915465 -0.010833611 -0.004247647 0.002080115 -0.003566098 -0.005876155 -0.006264636 0.011973923 0.015890735 -0.005601998 0.001718429 0.029496059 0.009894629 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -653.780200280412 -653.780232587608 -0.000032307195 -653.780231312150 0.000001275457 -653.780233219921 -0.000001907771 -653.780233234867 -0.000000014946 -653.780233239228 -0.000000004361 -653.780233239392 -0.000000000164 -653.780233239404 -0.000000000011 -653.780233239396 0.000000000008 -653.780233239 9 6.506586908895e+02 -3.278961332651e+03 1.099987003501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502843. IVT= 103604 IEndB= 103604 NGot= 4160749568 MDV= 4064575374 LenX= 4064575374 LenY= 4064547377 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786258 -18.758251 -18.754927 -18.723207 -9.956897 -9.951505 -9.950300 -9.948639 -9.938724 -9.936616 -9.928068 -9.901583 -9.896015 -0.954041 -0.926551 -0.923380 -0.891177 -0.719477 -0.706784 -0.683292 -0.649366 -0.605618 -0.558681 -0.539111 -0.534108 -0.516594 -0.466090 -0.450184 -0.448808 -0.436349 -0.429456 -0.413730 -0.406093 -0.391659 -0.382581 -0.373022 -0.362586 -0.354233 -0.348622 -0.338767 -0.337160 -0.310625 -0.306807 -0.295237 -0.290859 -0.265820 -0.263458 -0.244051 -0.227169 -0.212744 -0.197039 -0.185914 0.022196 0.053204 0.066249 0.081695 0.088959 0.099690 0.100665 0.106643 0.109077 0.114635 0.120681 0.126403 0.130595 0.140623 0.147960 0.155059 0.157718 0.162946 0.170054 0.180328 0.186749 0.190894 0.196169 0.196788 0.204876 0.216615 0.219368 0.230542 0.237584 0.248661 0.250960 0.266132 0.268470 0.286505 0.295948 0.311872 0.318144 0.323445 0.329872 0.336805 0.341130 0.348096 0.349473 0.362941 0.367387 0.380072 0.389538 0.407777 0.413439 0.424780 0.432854 0.438293 0.447591 0.480715 0.489970 0.498511 0.517129 0.568955 0.672839 0.703917 0.761425 0.771900 0.786712 0.812527 0.848802 0.862939 0.880730 0.886014 0.908546 0.911972 0.915598 0.926783 0.958808 0.965430 0.966847 0.973417 0.998691 1.005473 1.032725 1.045338 1.075208 1.080385 1.094539 1.108465 1.117086 1.136250 1.142909 1.151072 1.168745 1.184573 1.206036 1.215561 1.277539 1.302870 1.333757 1.390108 1.455646 1.632480 1.744684 1.759710 1.816515 22.443283 22.462921 22.489647 22.527432 22.576306 22.596729 22.608528 22.630899 22.667249 41.503414 41.511374 41.549442 41.579072 29.118288 29.118582 29.118272 29.118384 15.958777 15.958336 15.958642 15.959067 15.959666 15.959069 15.959814 15.957462 15.956761 2.439356 2.397373 2.477668 2.564141 1.617928 1.554982 1.623837 1.708167 1.640541 1.663286 1.506281 1.425014 1.509986 1.328299 1.319243 1.259595 1.209263 1.150414 1.373410 1.328614 1.408358 1.317643 1.346299 1.262309 1.480403 1.398802 1.440019 1.361123 1.335582 1.505821 1.457486 1.446884 2.175690 2.171321 2.094581 2.172982 2.284660 2.220329 2.250532 2.077765 1.977346 1.643518 1.413313 1.393299 1.099377 1.457172 1.382014 1.484249 1.571962 1.427582 1.522961 1.301225 1.339218 1.502514 1.368620 1.339852 1.444081 1.302355 1.436196 1.303867 1.539219 1.424839 1.531840 1.309077 1.608381 1.231820 1.446611 1.464258 1.091211 1.828688 1.336646 1.854501 1.654099 1.698408 1.525417 1.716292 1.796766 1.795345 2.057685 2.034244 2.261803 1.900261 1.561401 2.031178 1.976895 1.723438 1.846734 2.115203 1.625905 1.660237 2.498994 2.082473 1.903229 2.002617 2.097843 1.895138 1.701012 2.564451 2.431019 2.647414 2.666227 2.648223 2.776261 2.724855 2.787586 2.865721 2.894313 2.879890 2.852587 2.883711 2.923045 2.965922 2.908010 2.953766 2.910878 2.911360 2.953038 2.636379 2.704942 2.653146 2.687381 2.715235 2.844988 2.668223 3.025362 2.731721 2.823623 2.798907 2.662998 2.806234 2.872144 2.913172 2.807885 2.857963 2.992680 3.047811 5.021515 5.006165 5.043376 5.330872 57.406875 57.410446 57.406049 57.408382 57.383875 57.397492 57.384481 57.385640 57.371430 105.848806 105.849625 105.844965 105.842565 6.506586908895D+02 PT3223.300S Sun May 7 03:27:46 2017 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 O O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.250164 -0.248223 -0.265851 -0.439931 -0.041482 -0.468086 -0.486988 -0.306038 -0.312877 -0.242046 -0.260090 -0.237999 -0.347917 0.219311 0.258155 0.217705 0.239467 0.227754 0.197643 0.217183 0.196410 0.210062 0.182477 0.197531 0.182921 0.204974 0.176572 0.207823 0.211565 0.200298 0.359840 0.00000 -9.95150 -9.95030 -9.94864 -9.93872 -9.93662 -9.92807 -9.90158 -9.89602 -0.95404 -0.92655 -0.92338 -0.89118 -0.71948 -0.70678 -0.68329 -0.64937 -0.60562 -0.55868 -0.53911 -0.53411 -0.51659 -0.46609 -0.45018 -0.44881 -0.43635 -0.42946 -0.41373 -0.40609 -0.39166 -0.38258 -0.37302 -0.36259 -0.35423 -0.34862 -0.33877 -0.33716 -0.31063 -0.30681 -0.29524 -0.29086 -0.26582 -0.26346 -0.24405 -0.22717 -0.21274 -0.19704 -0.18591 0.02220 0.05320 0.06625 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13243 0.85934 0.94845 0.91249 0.99174 1.09645 1.30627 0.25132 0.34945 0.43329 1.13231 0.85952 0.93172 0.91159 0.99569 1.14162 1.29405 0.23424 0.38519 0.46800 1.13237 0.85944 0.94229 0.90198 1.25543 1.02889 1.12949 0.41818 0.22759 0.38236 1.13230 0.85954 0.93819 0.91251 1.10846 1.19824 1.14364 0.34500 0.41133 0.44051 1.17448 0.81402 0.74626 0.55277 0.70840 0.88912 0.93972 0.01922 0.03301 0.16871 1.17428 0.81423 0.72604 0.63520 0.89725 0.85124 0.92161 0.14327 0.09020 0.21773 1.17430 0.81425 0.72702 0.62398 0.83994 0.89674 0.92679 0.06679 0.15977 0.23563 1.17446 0.81422 0.74783 0.60566 0.91165 0.72917 0.93010 0.13964 0.06550 0.17394 1.17446 0.81409 0.75280 0.59833 0.70072 0.94450 0.93084 0.02306 0.14397 0.19036 1.17444 0.81417 0.75128 0.58457 0.84693 0.79129 0.94287 0.03272 0.08535 0.16873 1.17440 0.81417 0.74441 0.62515 0.86036 0.86026 0.87135 0.09325 0.13131 0.14566 1.17446 0.81417 0.75089 0.59051 0.88859 0.76519 0.92172 0.13390 0.05138 0.19132 1.17442 0.81428 0.74464 0.59017 0.82241 0.91199 0.85012 0.11022 0.14275 0.14179 0.51693 0.25537 0.50830 0.21023 0.51319 0.28185 0.51228 0.25834 0.51379 0.25700 0.51630 0.28883 0.51652 0.26293 0.51348 0.27553 0.51355 0.26623 0.51215 0.29675 0.51084 0.27359 0.51385 0.27536 0.50937 0.27282 0.51413 0.27891 0.51221 0.29079 0.51442 0.28506 0.51226 0.29817 0.45995 0.14101 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 O O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.281237 -0.353922 -0.278012 -0.489739 -0.045702 -0.471027 -0.465214 -0.292162 -0.273125 -0.192340 -0.320320 -0.282118 -0.302786 0.227697 0.281468 0.204966 0.229372 0.229215 0.194873 0.220551 0.210982 0.220223 0.191103 0.215564 0.210794 0.217811 0.206961 0.197004 0.200521 0.189572 0.399031 0.00000 2.35224892e-02 -1.89641200e-01 4.48526525e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0598 -0.4820 1.1400 1.2392 -80.3523 -72.0050 -82.3688 6.4795 3.1756 4.3638 -2.1103 6.2371 -4.1268 6.4795 3.1756 4.3638 -9.5491 -6.1642 3.3686 2.2870 43.7878 -7.2327 17.1999 3.2428 1.8569 -11.4387 -3185.3907 -991.4048 -213.7077 -269.4059 41.5700 -273.8064 29.0034 -23.9638 28.3166 -685.5222 -592.5673 -214.8757 44.0680 -3.6973 -96.4941 0 -653.7802332 3.964E-9 6.782E-5 -1.5689387,4.6371147,-3.068176,4.8173458,2.3609461,3.2443817 C01 [X(C9H18O4)] 0.0235225 -0.1896412 0.4485265 @ 0.000037888 -0.000053808 0.000003783 0.000041818 -0.000127133 0.000008425 -0.000011674 -0.000138908 -0.000011084 -0.000246929 0.000261162 0.000076676 0.000032016 -0.000017124 -0.000014338 -0.000046498 0.000115927 0.000014157 -0.000048911 -0.000065016 -0.000008149 0.000007791 0.000060951 0.000002964 0.000034242 0.000013090 0.000051892 0.000088634 0.000017476 -0.000005599 -0.000029669 0.000065114 0.000060036 -0.000054830 0.000102728 -0.000019378 0.000236409 -0.000055341 -0.000264571 0.000008491 0.000001014 -0.000004591 0.000016969 -0.000015270 0.000030706 0.000026492 -0.000005552 -0.000030034 0.000012977 0.000011741 0.000012369 -0.000006180 0.000006198 0.000007628 -0.000003306 -0.000017730 0.000003950 -0.000000486 -0.000006466 -0.000004665 -0.000001703 -0.000008654 -0.000025813 -0.000026879 -0.000006432 0.000000089 -0.000035857 0.000027130 -0.000015076 0.000004403 -0.000012753 -0.000005293 0.000000074 -0.000013110 0.000002123 -0.000018009 0.000000780 -0.000023083 -0.000001363 0.000025431 -0.000002422 -0.000053637 -0.000060410 0.000006384 -0.000018681 -0.000014337 0.000032443 -0.000027684 0.000051982 0.000099213 0.000084091 -0.000142678 0.000021259 172.09389999999996 AuxInfo=1/0/N:7,6,13,8,12,11,10,9,5,4,3,2,1/rA:31OOOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s1s7;s2s5;s2;s3s10;s3;s4s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000040540 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:7,6,13,8,12,11,10,9,5,4,3,2,1/rA:31OOOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s1s7;s2s5;s2;s3s10;s3;s4s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13582.inp" -scrdir="/scratch/" chk=000040540-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 000040540 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 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000309 0.000087 0.100945 0.031050 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.885118e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 874.5354076872 166 384 166 52 52 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 31 31 31 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 0 172.09389999999996 AuxInfo=1/0/N:7,6,13,8,12,11,10,9,5,4,3,2,1/rA:31OOOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s1s7;s2s5;s2;s3s10;s3;s4s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.711055 0.000000 6.638697 3.072361 0.000000 5.259990 2.693951 3.126112 0.000000 1.493015 2.430395 5.321993 3.778040 0.000000 2.429642 3.101500 5.375208 3.440418 1.544905 0.000000 2.416245 4.537551 6.923917 4.820751 2.414235 1.550093 0.000000 1.488132 4.738462 7.422329 5.770473 2.419502 2.407556 1.542024 0.000000 2.418757 1.472076 4.363586 3.799779 1.531929 2.608182 3.766419 3.562415 0.000000 4.870185 1.470139 2.468483 3.566022 3.777485 4.489995 5.928528 5.985382 2.463283 0.000000 6.139233 2.444607 1.469309 3.279224 4.866928 5.324813 6.843155 7.161213 3.789320 1.528171 0.000000 7.082161 3.701318 1.475182 2.499022 5.652355 5.414953 6.915729 7.696430 5.051492 3.582158 2.504341 0.000000 6.210017 3.404364 2.511733 1.459764 4.777776 4.229720 5.644714 6.608888 4.552733 3.883262 3.310275 1.536794 0.000000 2.117991 2.639917 5.542065 3.658419 1.108568 2.197713 2.902032 3.076246 2.167349 3.998582 4.914721 5.742903 4.898067 0.000000 3.365831 3.140321 5.038033 2.610703 2.211742 1.102286 2.233766 3.393932 3.147275 4.543802 5.076993 4.804285 3.490766 2.432942 0.000000 2.916287 3.172977 5.053794 3.661786 2.186118 1.107430 2.194418 2.805063 2.684611 4.361512 5.217084 5.204411 4.083542 3.077891 1.789564 0.000000 3.368493 5.307395 7.385996 5.315292 3.394392 2.223353 1.103429 2.214614 4.602573 6.653118 7.499337 7.287867 5.931890 3.956539 2.744854 2.472448 0.000000 2.872338 4.957449 7.404712 4.959625 2.816127 2.193170 1.105232 2.189331 4.318258 6.408542 7.226608 7.267729 5.962515 2.881241 2.484602 3.095205 1.791090 0.000000 2.126126 5.075040 7.554161 6.245768 3.038158 2.874031 2.203673 1.109136 3.833120 6.182491 7.414762 7.926663 6.883740 3.909893 3.936660 2.840136 2.456489 3.092663 0.000000 2.101055 5.649790 8.439677 6.654684 3.250983 3.370793 2.229822 1.103599 4.448985 6.899119 8.092636 8.692533 7.586569 3.660840 4.248967 3.881376 2.791197 2.448678 1.803712 0.000000 2.723535 2.127465 4.440181 4.306299 2.184310 2.816568 3.912744 3.596897 1.110184 2.773940 4.131204 5.240951 4.758578 3.095096 3.514523 2.457284 4.554834 4.692372 3.534749 4.575614 0.000000 2.598769 2.119090 4.963001 4.644722 2.173357 3.542809 4.484466 3.985913 1.109292 2.684277 4.115322 5.791252 5.469307 2.520660 4.110113 3.717519 5.404145 4.934848 4.290031 4.694465 1.805817 0.000000 4.991300 2.112560 3.410911 4.395633 4.086281 5.096640 6.417556 6.278164 2.744927 1.112030 2.177645 4.527657 4.889447 4.169626 5.237651 5.095878 7.247221 6.826074 6.530444 7.084776 3.204001 2.495476 0.000000 5.060826 2.122769 2.593630 4.180624 4.131092 4.703113 6.112586 6.068520 2.699189 1.109712 2.167339 3.889707 4.210042 4.606325 4.904907 4.320239 6.724082 6.755350 6.063816 7.038991 2.544642 2.985370 1.809121 0.000000 6.978529 3.379398 2.088560 4.350592 5.796900 6.365899 7.869248 8.081159 4.594144 2.150593 1.108736 3.220592 4.285820 5.832837 6.169488 6.225751 8.544070 8.264245 8.297082 8.994068 4.880686 4.728103 2.395874 2.583073 0.000000 6.192894 2.592039 2.139521 2.857342 4.838639 5.309152 6.783568 7.221269 4.022751 2.173029 1.107882 2.550655 3.206853 4.646267 4.900001 5.412743 7.496336 7.000597 7.629496 8.085176 4.602429 4.331302 2.610150 3.079147 1.801772 0.000000 7.970040 4.671840 2.054585 3.438043 6.575220 6.200027 7.671680 8.489716 5.951289 4.442887 3.348455 1.106209 2.179038 6.750901 5.597940 5.856803 7.924365 8.082377 8.627135 9.517563 5.995566 6.723822 5.409517 4.550766 3.862522 3.546144 0.000000 7.529956 4.080141 2.134947 2.696445 6.061617 5.957319 7.430672 8.234097 5.520578 3.936022 2.641480 1.110037 2.176337 5.952963 5.255050 5.924311 7.889322 7.641415 8.584158 9.168659 5.893377 6.146654 4.705532 4.473549 3.220809 2.282273 1.804340 0.000000 6.978521 4.431395 3.441421 2.060138 5.559298 4.824262 6.094935 7.230127 5.531517 4.969435 4.292299 2.164701 1.106491 5.603395 3.940059 4.740296 6.264246 6.308276 7.540256 8.164809 5.753989 6.468714 5.948974 5.313196 5.209843 4.055571 2.457877 2.540651 0.000000 5.900930 3.418864 2.700017 2.136519 4.582807 3.862976 5.256989 6.167028 4.320887 3.924863 3.661640 2.167857 1.111875 4.948829 3.314543 3.450343 5.416886 5.757564 6.280807 7.202777 4.278033 5.328693 5.007910 3.978184 4.631450 3.843040 2.534128 3.088000 1.799252 0.000000 4.508554 1.688855 2.884184 1.008627 3.022656 2.995420 4.473472 5.193772 2.832427 2.693834 2.754313 2.768283 2.026970 2.991698 2.441297 3.194541 5.094073 4.719463 5.640857 6.103833 3.392342 3.654483 3.499594 3.340311 3.855190 2.487039 3.780426 3.070552 2.903256 2.376332 0.000000 C9H18O4 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 0 172.09389999999996 AuxInfo=1/0/N:7,6,13,8,12,11,10,9,5,4,3,2,1/rA:31OOOOCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s1s7;s2s5;s2;s3s10;s3;s4s12;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4384608 0.3764907 0.3155285 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= 6555 NPrTT= 32712 LenC2= 6067 LenP2D= 20167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.53D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -653.578485616740 -653.625474844616 -0.046989227876 -653.767371136932 -0.141896292316 -653.775576187622 -0.008205050690 -653.780124952399 -0.004548764776 -653.780234164729 -0.000109212330 -653.780251033446 -0.000016868717 -653.780208682669 0.000042350777 -653.780208683362 -0.000000000693 -653.780208903875 -0.000000220513 -653.780208922975 -0.000000019100 -653.780208928230 -0.000000005256 -653.780208928375 -0.000000000145 -653.780208928379 -0.000000000004 -653.780208928 14 6.506588599010e+02 -3.278961560347e+03 1.099987083830e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 939524096 MDV= 843349954 LenX= 843349954 LenY= 843321957 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408307. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.18D-15 1.04D-09 XBig12= 9.64D+01 2.02D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.18D-15 1.04D-09 XBig12= 8.61D+00 4.56D-01. 93 vectors produced by pass 2 Test12= 6.18D-15 1.04D-09 XBig12= 1.60D-02 1.06D-02. 93 vectors produced by pass 3 Test12= 6.18D-15 1.04D-09 XBig12= 3.68D-06 1.43D-04. 43 vectors produced by pass 4 Test12= 6.18D-15 1.04D-09 XBig12= 1.50D-10 1.26D-06. 3 vectors produced by pass 5 Test12= 6.18D-15 1.04D-09 XBig12= 9.65D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 418 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.832 0.905 112.394 1.737 1.764 87.616 173.514 -3.145 171.266 0.551 1.231 152.272 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1395.900S Sun May 7 03:33:56 2017 -18.78624 -18.75827 -18.75491 -18.72321 -9.95690 -9.95151 -9.95030 -9.94864 -9.93872 -9.93661 -9.92807 -9.90158 -9.89601 -0.95404 -0.92655 -0.92338 -0.89118 -0.71948 -0.70678 -0.68329 -0.64937 -0.60562 -0.55868 -0.53911 -0.53410 -0.51659 -0.46609 -0.45019 -0.44881 -0.43635 -0.42946 -0.41373 -0.40609 -0.39166 -0.38258 -0.37302 -0.36258 -0.35423 -0.34862 -0.33877 -0.33716 -0.31062 -0.30681 -0.29523 -0.29086 -0.26581 -0.26346 -0.24405 -0.22717 -0.21275 -0.19703 -0.18592 0.02221 0.05320 0.06627 0.08169 0.08895 0.09969 0.10067 0.10664 0.10908 0.11464 0.12068 0.12640 0.13060 0.14063 0.14796 0.15505 0.15773 0.16294 0.17005 0.18033 0.18676 0.19089 0.19617 0.19678 0.20488 0.21662 0.21937 0.23054 0.23758 0.24868 0.25095 0.26612 0.26847 0.28651 0.29593 0.31190 0.31816 0.32344 0.32985 0.33683 0.34114 0.34809 0.34949 0.36297 0.36743 0.38007 0.38953 0.40781 0.41345 0.42478 0.43287 0.43830 0.44760 0.48073 0.48996 0.49851 0.51711 0.56898 0.67282 0.70393 0.76143 0.77190 0.78672 0.81253 0.84880 0.86295 0.88074 0.88602 0.90856 0.91201 0.91560 0.92679 0.95881 0.96542 0.96684 0.97342 0.99869 1.00548 1.03273 1.04533 1.07521 1.08039 1.09453 1.10847 1.11709 1.13626 1.14292 1.15108 1.16875 1.18458 1.20603 1.21557 1.27755 1.30286 1.33375 1.39011 1.45564 1.63247 1.74468 1.75971 1.81649 22.44329 22.46293 22.48965 22.52744 22.57631 22.59673 22.60853 22.63090 22.66726 41.50342 41.51136 41.54946 41.57907 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 O O O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.281255 -0.353976 -0.278004 -0.489706 -0.045944 -0.470914 -0.465239 -0.292004 -0.272999 -0.192387 -0.320285 -0.281877 -0.303001 0.227749 0.281465 0.204953 0.229356 0.229226 0.194825 0.220536 0.210947 0.220232 0.191104 0.215576 0.210806 0.217782 0.206931 0.196953 0.200521 0.189603 0.399027 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.281255 -0.353976 -0.278004 -0.090679 0.181805 0.015504 -0.006657 0.123357 0.158181 0.214293 0.108303 0.122007 0.087122 0.00000 -1.95334248e-02 -2.27014360e-01 4.31157430e-01 1.31831889e+02 9.05003538e-01 1.12394334e+02 1.73676651e+00 1.76411032e+00 8.76157333e+01 -7.0281 -4.3680 -0.0009 -0.0009 -0.0005 4.9096 28.0733 45.1807 52.9103 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7878 43.2972 52.8187 73.4515 89.5779 108.0327 117.3236 170.6513 200.5054 220.6635 248.8537 292.5496 307.7486 358.2508 381.8778 445.1161 483.6503 528.5412 570.9691 646.4495 741.1944 806.2201 822.1857 852.8651 854.6405 863.7753 865.5541 895.2575 899.0889 921.4121 971.3541 990.9496 995.3546 1028.1534 1033.2416 1040.1721 1051.4081 1065.5119 1091.7707 1115.3996 1119.3709 1136.3375 1155.2770 1168.4361 1197.1362 1200.6454 1220.9965 1230.5848 1260.6942 1264.4808 1275.3554 1296.5531 1312.7549 1328.4500 1336.3824 1347.5927 1359.6663 1365.7105 1372.8492 1396.0681 1423.3786 1439.0499 1448.3943 1453.7487 1459.1757 1467.0039 1474.7789 1482.7468 1491.9449 2942.6389 2949.9209 2955.4855 2965.9121 2971.1306 2972.0739 2982.8012 2997.6296 3009.6135 3012.6945 3023.2861 3037.4632 3041.3881 3052.6596 3061.7197 3079.3938 3090.7544 3215.0025 4.2364 3.0062 3.1054 4.5963 3.7765 3.8413 3.7858 3.9508 3.7076 1.7748 2.7653 3.7922 3.1578 3.0524 3.0669 2.1686 2.0948 2.6332 2.0846 4.0539 3.2021 3.1807 1.3865 2.3477 1.7990 2.0322 2.0655 2.1489 1.8338 2.4879 1.4450 2.0421 4.5634 2.7792 2.5952 3.6047 2.1532 4.3918 2.9711 2.2701 1.5558 1.6517 1.6944 1.4543 1.0939 1.3425 1.1415 1.2836 1.1172 1.1258 1.1666 1.2807 1.2804 1.2649 1.2827 1.2397 1.2715 1.4613 1.2692 1.5291 1.1263 1.0826 1.1024 1.0834 1.0872 1.0917 1.0905 1.0825 1.0946 1.0571 1.0649 1.0567 1.0591 1.0654 1.0602 1.0841 1.0670 1.1040 1.0623 1.1065 1.1049 1.0983 1.1029 1.0986 1.1010 1.1049 1.0698 0.0018 0.0033 0.0051 0.0146 0.0179 0.0264 0.0307 0.0678 0.0878 0.0509 0.1009 0.1912 0.1762 0.2308 0.2635 0.2532 0.2887 0.4334 0.4004 0.9981 1.0365 1.2181 0.5522 1.0061 0.7742 0.8934 0.9117 1.0147 0.8734 1.2445 0.8033 1.1815 2.6637 1.7310 1.6324 2.2979 1.4024 2.9377 2.0866 1.6640 1.1486 1.2566 1.3324 1.1698 0.9236 1.1402 1.0027 1.1453 1.0462 1.0606 1.1179 1.2684 1.3001 1.3152 1.3497 1.3264 1.3849 1.6059 1.4093 1.7559 1.3444 1.3208 1.3625 1.3490 1.3639 1.3842 1.3974 1.4022 1.4356 5.3929 5.4596 5.4382 5.4891 5.5413 5.5175 5.6828 5.6492 5.8918 5.6808 5.9589 6.0063 5.9859 6.0554 6.0679 6.1513 6.2186 6.5150 1.3222 0.9756 1.4271 6.3052 10.7750 0.9613 4.4370 11.8472 5.6801 1.5640 2.9295 0.2997 1.6605 6.5234 7.7434 5.0964 14.6295 1.4887 2.0764 4.7724 3.3819 18.8196 70.1430 2.2079 29.5599 5.7937 48.6062 21.8194 3.4104 15.0274 7.1297 20.8449 131.0542 19.4850 22.3673 9.7154 60.0455 176.1441 41.1870 25.3394 2.7451 10.4921 2.4210 5.2224 7.7375 5.8260 4.3323 3.8209 14.6409 12.9727 7.7090 7.0614 1.2025 11.3224 6.6139 11.2312 2.5863 1.8066 2.1073 1.7687 22.6713 11.9491 1.8793 12.0104 7.8138 12.0884 13.3918 6.6902 3.1735 38.8266 62.7745 50.5466 49.1710 133.5157 50.9824 16.8719 17.4391 57.2998 25.7777 54.7172 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