Gaussian 09 GINC-KIMIK2033 CBGUSER 000264131 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.13729999999993 0 1 AuxInfo=1/0/N:15,16,11,14,5,7,10,6,12,9,4,13,8,2,3,1/CRV:3.3,4.3,7.3,9.3,10.3,12.3,13.3,14.1/rA:32OO1OCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s2s4;s6;s9;s9;s10;s3s12;s11s13;s12;s3;s4;s5;s5;s6;s6;s7;s7;s10;s11;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20200.inp" -scrdir="/scratch/" chk=000264131.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 000264131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 7 8 8 13 16 5 6 8 17 7 18 19 9 20 21 22 23 10 11 12 24 14 25 13 15 14 26 27 28 29 30 31 32 1.4602 1.3894 1.2006 1.382 1.4471 1.5382 1.5357 1.5277 1.1187 1.5355 1.1057 1.1044 1.5038 1.1095 1.1141 1.1017 1.1016 1.4084 1.3974 1.3931 1.0894 1.4005 1.0893 1.4222 1.4911 1.3956 1.0853 1.1024 1.1003 1.0965 1.0935 1.0978 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 5 5 5 6 6 8 4 4 4 7 7 18 4 4 4 9 9 20 1 1 1 5 5 22 1 1 2 6 6 10 9 9 12 9 9 14 10 10 13 3 3 12 11 11 13 12 12 12 27 27 28 3 3 3 30 30 31 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 16 6 8 17 8 17 17 7 18 19 18 19 19 9 20 21 20 21 21 5 22 23 22 23 23 2 4 4 10 11 11 12 24 24 14 25 25 13 15 15 12 14 14 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 111.0377 117.656 114.2734 104.7962 110.1718 110.0974 109.1139 108.1745 105.8885 111.5271 111.0886 111.4716 111.5733 105.4093 111.4451 110.252 109.2173 110.9419 110.0065 104.7591 107.6007 105.0684 104.9991 113.8929 113.9208 110.5145 118.6834 110.6375 130.6767 120.0854 120.2519 119.6627 121.1202 119.6191 119.2591 120.6201 120.2221 119.1574 117.9873 121.5588 120.45 113.1781 125.2102 121.6118 118.9974 119.5239 121.4781 111.5446 110.7578 112.4269 106.6541 107.4569 107.7315 110.4532 101.7075 110.3901 110.9822 111.9549 110.91 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 8 8 8 7 7 16 16 13 13 13 6 6 6 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 6 6 17 17 4 4 4 18 18 18 19 19 19 4 4 20 20 21 21 6 6 11 11 6 6 10 10 9 9 24 24 9 9 25 25 10 10 15 15 10 10 10 13 13 13 3 3 12 12 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 7 7 7 8 8 13 13 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 14 14 14 14 5 22 23 2 4 12 14 30 31 32 7 18 19 7 18 19 7 18 19 9 20 21 9 20 21 9 20 21 1 2 1 2 1 2 1 22 23 1 22 23 1 22 23 10 11 10 11 10 11 12 24 12 24 14 25 14 25 13 15 13 15 13 26 13 26 3 14 3 14 27 28 29 27 28 29 11 26 11 26 0.6051 -121.0941 122.2995 -179.7877 0.7125 179.4634 -0.5117 -62.0131 -179.8902 62.343 122.5654 1.1395 -116.1354 1.9692 -119.4567 123.2684 -114.1811 124.393 7.1181 69.366 -54.2923 -168.8857 -173.0327 63.309 -51.2844 -54.4571 -178.1155 67.2911 -1.7079 178.8708 -125.0342 55.5444 115.8151 -63.6062 -1.6344 114.3952 -117.5944 119.8273 -124.1432 3.8673 -122.6203 -6.5908 121.4197 -103.3371 76.7595 19.9289 -159.9745 135.3732 -44.5302 179.8653 -0.5962 -0.2307 179.3078 -179.801 0.4306 0.2952 -179.4732 0.0429 179.3205 -179.4973 -0.2197 -0.1706 -179.9212 179.6002 -0.1504 -179.8924 0.0837 0.8216 -179.2023 156.5587 -84.8113 35.7712 -24.1812 94.4488 -144.9688 179.9523 -0.3022 -0.0209 179.7247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7406 LenP2D= 24475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.47D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00268 0.00293 0.00685 0.00849 0.01050 0.01496 0.01553 0.01888 0.01941 0.01998 0.02055 0.02092 0.02102 0.02120 0.02125 0.02414 0.03367 0.04019 0.04102 0.04329 0.05082 0.05135 0.05382 0.05549 0.06734 0.06942 0.07201 0.07345 0.08447 0.08998 0.09941 0.10596 0.11425 0.11566 0.12795 0.14426 0.15551 0.15782 0.15995 0.16000 0.16000 0.16005 0.16020 0.16036 0.16415 0.20250 0.21980 0.22126 0.22806 0.23447 0.24232 0.24653 0.24962 0.25199 0.25481 0.27246 0.28194 0.28442 0.28947 0.30883 0.31743 0.32032 0.32194 0.32688 0.33131 0.33194 0.33285 0.33392 0.33464 0.33501 0.33708 0.33925 0.34067 0.34393 0.34601 0.34695 0.34930 0.35125 0.35607 0.39138 0.40529 0.41264 0.41692 0.44143 0.45241 0.46018 0.47072 0.50170 0.95310 RFO step: Lambda=-1.02871081D-07. 1 2 3 0.00216302 0.00000187 0.00000000 0.00000117 0.00000018 0.00000018 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.83134 2.67539 2.34542 2.66057 2.76643 2.92417 2.93074 2.91244 2.09811 2.92011 2.08914 2.08142 2.87586 2.09121 2.09077 2.08857 2.07956 2.68345 2.67280 2.66829 2.07492 2.66986 2.07379 2.69509 2.86186 2.67377 2.06789 2.08918 2.08922 2.08500 2.09315 2.07868 2.09293 1.90382 2.05169 2.03120 1.80687 1.91260 1.95566 1.89045 1.85914 1.79736 1.91408 1.97590 1.92558 1.96215 1.88782 1.96493 1.89462 1.87630 1.92814 1.93377 1.86230 1.83750 1.87628 1.86103 1.96393 1.99856 1.91780 2.12812 1.91064 2.24442 2.11723 2.10779 2.05796 2.14101 2.07935 2.06278 2.11424 2.08933 2.07954 2.05577 2.13174 2.09566 2.00678 2.16727 2.10911 2.08827 2.08373 2.11115 1.93996 1.93871 1.93818 1.85270 1.89653 1.89501 1.94343 1.83561 1.94369 1.91441 1.91108 1.91429 0.35806 -1.73929 2.48794 3.11064 -0.03224 -3.13072 0.00523 -1.07147 3.13937 1.06703 2.65292 0.60303 -1.50702 0.49937 -1.55053 2.62261 -1.47861 2.75468 0.64464 1.19459 -0.94568 -2.95403 -3.01421 1.12871 -0.87964 -0.96851 -3.10877 1.16606 -0.30331 2.83688 -2.50578 0.63441 1.71303 -1.42997 -0.52946 1.50903 -2.56770 1.51230 -2.73240 -0.52594 -2.66199 -0.62350 1.58295 -1.73799 1.38146 0.38333 -2.78040 2.44338 -0.72035 3.11493 -0.03723 -0.00513 3.12590 -3.11471 0.04059 0.00548 -3.12241 0.00024 3.13574 -3.13089 0.00462 -0.00099 -3.13289 3.12698 -0.00492 3.14063 0.00447 0.00499 -3.13117 2.12515 -2.09930 0.01153 -1.02266 1.03607 -3.13628 -3.13977 -0.00803 -0.00414 3.12761 0.00008 -0.00014 0.00004 -0.00005 -0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00008 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00003 -0.00005 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00013 -0.00005 -0.00002 -0.00004 -0.00004 -0.00003 -0.00001 0.00001 -0.00012 0.00008 -0.00001 -0.00006 0.00003 0.00002 0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00007 -0.00003 0.00000 0.00004 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00005 0.00002 0.00005 -0.00007 0.00003 0.00004 -0.00005 0.00000 -0.00004 0.00003 0.00010 -0.00007 0.00001 -0.00003 0.00005 -0.00002 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2.91999 2.08918 2.08142 2.87583 2.09123 2.09077 2.08854 2.07954 2.68344 2.67285 2.66831 2.07493 2.66986 2.07379 2.69511 2.86180 2.67372 2.06792 2.08923 2.08920 2.08501 2.09316 2.07868 2.09295 1.90378 2.05144 2.03131 1.80669 1.91254 1.95577 1.89046 1.85914 1.79730 1.91397 1.97604 1.92548 1.96224 1.88785 1.96499 1.89459 1.87627 1.92818 1.93374 1.86228 1.83730 1.87611 1.86099 1.96406 1.99868 1.91791 2.12828 1.91069 2.24421 2.11735 2.10763 2.05799 2.14098 2.07937 2.06279 2.11424 2.08923 2.07964 2.05573 2.13177 2.09567 2.00686 2.16710 2.10921 2.08821 2.08385 2.11108 1.94001 1.93880 1.93820 1.85256 1.89642 1.89507 1.94349 1.83563 1.94370 1.91439 1.91103 1.91425 0.35850 -1.73881 2.48840 3.11064 -0.03230 -3.13121 0.00480 -1.07108 3.13974 1.06742 2.65360 0.60390 -1.50619 0.49998 -1.54972 2.62337 -1.47788 2.75560 0.64551 1.19490 -0.94545 -2.95374 -3.01398 1.12886 -0.87944 -0.96820 -3.10855 1.16634 -0.30365 2.83647 -2.50620 0.63393 1.71253 -1.43053 -0.53011 1.50813 -2.56823 1.51145 -2.73350 -0.52667 -2.66281 -0.62458 1.58224 -1.73498 1.38421 0.38638 -2.77761 2.44641 -0.71758 3.11468 -0.03750 -0.00513 3.12587 -3.11454 0.04072 0.00540 -3.12253 0.00033 3.13585 -3.13077 0.00475 -0.00093 -3.13280 3.12707 -0.00479 3.14056 0.00435 0.00491 -3.13130 2.12291 -2.10162 0.00937 -1.02489 1.03376 -3.13843 -3.13978 -0.00808 -0.00409 3.12761 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000018 0.008140 0.002163 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.604812e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 9 9 10 10 11 11 12 12 13 14 15 15 15 16 16 16 7 8 8 13 16 5 6 8 17 7 18 19 9 20 21 22 23 10 11 12 24 14 25 13 15 14 26 27 28 29 30 31 32 1.4983 1.4158 1.2411 1.4079 1.4639 1.5474 1.5509 1.5412 1.1103 1.5453 1.1055 1.1014 1.5218 1.1066 1.1064 1.1052 1.1005 1.42 1.4144 1.412 1.098 1.4128 1.0974 1.4262 1.5144 1.4149 1.0943 1.1055 1.1056 1.1033 1.1076 1.1 1.1075 -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 = 0.0001|-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 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 7 13 5 5 5 6 6 8 4 4 4 7 7 18 4 4 4 9 9 20 1 1 1 5 5 22 1 1 2 6 6 10 9 9 12 9 9 14 10 10 13 3 3 12 11 11 13 12 12 12 27 27 28 3 3 3 30 30 31 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 16 6 8 17 8 17 17 7 18 19 18 19 19 9 20 21 20 21 21 5 22 23 22 23 23 2 4 4 10 11 11 12 24 24 14 25 25 13 15 15 12 14 14 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 109.0807 117.5532 116.3795 103.5262 109.5838 112.0508 108.3147 106.521 102.981 109.6686 113.2109 110.3276 112.4231 108.1642 112.5821 108.5539 107.5041 110.474 110.7971 106.7022 105.2809 107.5027 106.6294 112.5247 114.509 109.8821 121.9325 109.4719 128.5956 121.3086 120.7676 117.9122 122.6709 119.1378 118.1886 121.1369 119.7098 119.1487 117.7868 122.1398 120.0725 114.9803 124.1757 120.8432 119.6489 119.3888 120.9599 111.1517 111.08 111.0493 106.1517 108.6631 108.5758 111.3501 105.1725 111.3652 109.6878 109.4967 109.6807 -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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 8 8 8 7 7 16 16 13 13 13 6 6 6 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 6 6 17 17 4 4 4 18 18 18 19 19 19 4 4 20 20 21 21 6 6 11 11 6 6 10 10 9 9 24 24 9 9 25 25 10 10 15 15 10 10 10 13 13 13 3 3 12 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 7 7 7 8 8 13 13 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 14 14 14 5 22 23 2 4 12 14 30 31 32 7 18 19 7 18 19 7 18 19 9 20 21 9 20 21 9 20 21 1 2 1 2 1 2 1 22 23 1 22 23 1 22 23 10 11 10 11 10 11 12 24 12 24 14 25 14 25 13 15 13 15 13 26 13 26 3 14 3 14 27 28 29 27 28 29 11 26 11 20.5153 -99.654 142.5486 178.2267 -1.8473 -179.3769 0.2999 -61.3909 179.8725 61.1365 152.0014 34.5509 -86.3456 28.6118 -88.8387 150.2648 -84.7179 157.8316 36.9351 68.4451 -54.1832 -169.2533 -172.7014 64.6703 -50.3998 -55.4913 -178.1196 66.8103 -17.3785 162.5412 -143.5708 36.3488 98.1492 -81.9312 -30.3358 86.461 -147.1185 86.6483 -156.5549 -30.1344 -152.5209 -35.7241 90.6964 -99.5795 79.152 21.9633 -159.3052 139.9954 -41.2732 178.4723 -2.1328 -0.2942 179.1006 -178.4595 2.3255 0.3141 -178.901 0.0135 179.6648 -179.3868 0.2645 -0.0568 -179.5013 179.1626 -0.282 179.9447 0.2561 0.2858 -179.4028 121.7621 -120.2809 0.6607 -58.5944 59.3626 -179.6957 -179.8958 -0.4602 -0.237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:15,16,11,14,5,7,10,6,12,9,4,13,8,2,3,1/CRV:3.3,4.3,7.3,9.3,10.3,12.3,13.3,14.1/rA:32OO1OCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s2s4;s6;s9;s9;s10;s3s12;s11s13;s12;s3;s4;s5;s5;s6;s6;s7;s7;s10;s11;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.230038 0.000000 8.663455 8.556070 0.000000 2.400095 2.483129 6.397489 0.000000 2.417807 3.613159 6.504834 1.538245 0.000000 3.521471 3.078389 5.669211 1.535670 2.581989 0.000000 1.460174 3.469385 8.025001 2.452998 1.535496 3.615807 0.000000 1.389418 1.200557 7.881642 1.527665 2.429035 2.510833 2.349296 0.000000 4.774605 4.475781 4.166069 2.511620 3.150979 1.503778 4.530774 3.849396 0.000000 5.464462 5.566150 3.621735 3.465768 3.553772 2.523538 4.926000 4.801918 1.408382 0.000000 5.615909 5.006805 3.713040 3.221537 4.041678 2.516192 5.460875 4.542370 1.397351 2.425702 0.000000 6.747099 6.846960 2.340840 4.662910 4.654247 3.811366 6.095808 6.084843 2.439783 1.393145 2.820034 0.000000 7.350353 7.181644 1.381990 5.058895 5.284555 4.292655 6.804028 6.524290 2.788879 2.413066 2.409220 1.422151 0.000000 6.875273 6.397903 2.466135 4.483359 5.042589 3.807669 6.543714 5.882445 2.430567 2.807765 1.400526 2.459879 1.395630 0.000000 7.723596 8.066015 2.721878 5.861541 5.580128 5.040056 6.912322 7.235506 3.814490 2.517700 4.310986 1.491134 2.528912 3.819015 0.000000 9.537991 9.245613 1.447127 7.196958 7.445741 6.553404 8.981104 8.661619 5.075553 4.830671 4.260780 3.678809 2.420876 2.861900 4.165700 0.000000 3.102163 2.858176 6.213341 1.118688 2.191908 2.175962 3.170213 2.156693 2.714313 3.848385 2.913250 4.834025 4.919940 4.118503 6.149370 6.813931 0.000000 3.176966 4.325573 6.020042 2.199280 1.105654 2.602006 2.196154 3.190852 2.908054 2.879529 4.028600 3.977869 4.851406 4.886108 4.717206 7.116725 2.967870 0.000000 3.195667 4.354157 6.262424 2.192810 1.104400 3.298704 2.196476 3.212828 3.490172 3.851842 4.099378 4.697385 5.150985 4.904772 5.612553 7.100089 2.325057 1.758149 0.000000 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7.263448 1.407915 5.146196 5.391908 4.365762 6.872111 6.634813 2.844177 2.430081 2.444541 1.426182 0.000000 6.961143 6.495973 2.494428 4.570647 5.153537 3.857502 6.527507 5.985634 2.462344 2.810051 1.412829 2.470841 1.414899 0.000000 7.930313 8.089445 2.779849 5.925289 5.654932 5.124541 7.156288 7.334409 3.878711 2.561721 4.359332 1.514432 2.547957 3.853327 0.000000 9.638648 9.366509 1.463933 7.307403 7.587999 6.638571 8.976219 8.785628 5.146319 4.885209 4.294952 3.732737 2.456041 2.882706 4.242139 0.000000 2.956524 2.950797 6.323458 1.110271 2.186066 2.172579 2.865181 2.140370 2.752884 3.870761 3.009676 4.889260 5.010581 4.217124 6.206903 6.928193 0.000000 2.896586 3.988954 6.697799 2.183624 1.105527 2.726951 2.190182 2.909317 3.322394 3.372713 4.506006 4.557661 5.470766 5.455731 5.273352 7.801844 3.073518 0.000000 3.362661 4.564471 5.993779 2.225099 1.101438 3.147670 2.213460 3.374784 3.239593 3.453465 3.963669 4.304921 4.860138 4.720867 5.175969 6.909603 2.442498 1.787331 0.000000 3.795417 3.236872 6.234257 2.173027 2.833920 1.106621 3.969157 2.831474 2.172267 2.686897 3.440764 4.089662 4.869357 4.619072 5.103549 7.255319 3.081071 2.495793 3.508264 0.000000 4.051469 2.700801 6.272916 2.159055 3.538403 1.106389 4.493588 2.700943 2.176179 3.391215 2.759977 4.599846 4.878734 4.137468 5.920076 6.983985 2.516484 3.724481 4.104756 1.775517 0.000000 2.112444 4.061051 8.281902 2.913897 2.217617 4.429910 1.105225 2.938420 5.126392 5.711866 5.686953 6.696060 7.112775 6.667579 7.636730 9.022408 2.943424 3.097430 2.469302 4.793813 5.031818 0.000000 2.097511 4.314180 8.739828 3.366239 2.238224 4.607780 1.100454 3.212824 5.439862 5.719155 6.367614 6.812719 7.558675 7.368726 7.510580 9.707654 3.931117 2.444158 2.815958 4.542864 5.349320 1.805486 0.000000 5.476603 5.547936 4.547738 3.638990 3.495802 2.766899 4.979852 4.841393 2.177253 1.098001 3.424368 2.159643 3.421593 3.907990 2.754352 5.848458 4.273455 2.924613 3.501890 2.452387 3.690265 5.695848 5.357287 0.000000 5.590172 4.704197 4.657786 3.315612 4.440245 2.760010 5.549826 4.428791 2.177912 3.428533 1.097404 3.942281 3.434460 2.170428 5.456521 4.942999 2.785961 4.959418 4.369968 3.787187 2.599101 5.662507 6.545462 4.338445 0.000000 7.683887 7.122575 2.777965 5.334659 6.004256 4.722860 7.284829 6.684516 3.445561 3.904209 2.170462 3.466489 2.189152 1.094278 4.735604 2.569932 4.804654 6.417140 5.532462 5.569652 4.843651 7.301520 8.182657 5.002123 2.484359 0.000000 8.327803 8.707713 2.739947 6.393319 5.953883 5.807497 7.390895 7.851718 4.531173 3.300013 4.868501 2.173484 2.857720 4.201563 1.105549 4.116264 6.572193 5.663029 5.297861 5.877730 6.658735 7.756932 7.707663 3.538910 5.946685 4.967561 0.000000 8.851467 8.812775 2.753459 6.771396 6.642702 5.805216 8.164304 8.157184 4.521370 3.290943 4.860024 2.172597 2.861726 4.198581 1.105566 4.122800 7.036959 6.244241 6.213617 5.763103 6.476070 8.661833 8.543318 3.522303 5.932465 4.962423 1.767635 0.000000 7.653017 7.930342 3.871782 5.860361 5.437988 5.082857 6.889033 7.158746 4.085798 2.667080 4.873220 2.170520 3.466681 4.640537 1.103336 5.335621 6.323837 4.861618 5.083259 4.838289 5.952545 7.490654 7.107748 2.396260 5.952969 5.612168 1.794510 1.793541 0.000000 9.336923 9.175395 2.133227 7.079679 7.340861 6.625783 8.628263 8.548385 5.196780 5.116443 4.217952 4.107389 2.780602 2.868261 4.781243 1.107645 6.561607 7.698191 6.589771 7.358525 6.976984 8.545287 9.397503 6.122193 4.734779 2.365037 4.538112 4.880603 5.839671 0.000000 10.614737 10.418867 2.048414 8.308755 8.487088 7.639125 9.882241 9.806325 6.128746 5.711896 5.362716 4.438013 3.333224 3.955789 4.616142 1.099990 7.958421 8.648510 7.759050 8.194711 8.025693 9.926310 10.560027 6.596089 6.040161 3.663671 4.335948 4.346642 5.716311 1.804937 0.000000 9.825732 9.288416 2.133325 7.438469 7.927114 6.630579 9.320386 8.845556 5.192636 5.109103 4.216036 4.100230 2.778974 2.868793 4.768634 1.107531 7.047202 8.147631 7.366134 7.269913 6.808190 9.399827 10.114370 6.109869 4.728729 2.363701 4.863165 4.525647 5.828189 1.808968 1.804765 0.000000 1.2423287 0.2175349 0.2053853 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= 186 186 186 186 186 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7364 LenP2D= 24291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.90D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 186 186 186 186 186 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -729.390949502174 -729.407033653839 -0.016084151665 -729.594201015263 -0.187167361424 -728.992116470593 0.602084544671 -729.639967964479 -0.647851493886 -729.697831853228 -0.057863888750 -729.699908827634 -0.002076974406 -729.699962012880 -0.000053185246 -729.699972980996 -0.000010968117 -729.699971070878 0.000001910118 -729.699971175428 -0.000000104550 -729.699971474462 -0.000000299033 -729.699971627398 -0.000000152936 -729.699971655906 -0.000000028508 -729.699971657672 -0.000000001766 -729.699971657749 -0.000000000078 -729.699971657767 -0.000000000018 -729.699971657750 0.000000000016 -729.699971658 18 7.269514010332e+02 -3.833427210257e+03 1.311326019851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85818567e+00 -1.07365448e+00 -6.58615724e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010321030 -0.004292386 0.001815250 -0.014902040 0.068769903 0.010177134 0.007761197 -0.004103884 0.001432613 -0.001880593 0.002010370 -0.008124109 0.013810728 -0.010012056 -0.004248671 -0.001758336 0.013332157 0.008542612 -0.009371043 -0.011364804 -0.000409782 0.012464923 -0.041403630 -0.010830482 -0.008342190 0.000418480 0.009043645 -0.002655131 0.002565741 -0.002080555 0.000248540 0.003654196 -0.004238996 0.000972328 0.001183206 -0.003779424 -0.002818302 -0.011251410 0.010386580 0.000581396 0.005409870 -0.005488208 0.010884550 -0.009884509 0.001614169 0.007573062 -0.009790104 0.005953690 -0.002877725 -0.000279145 0.008133963 -0.001595217 0.001960436 0.000164078 -0.001566269 0.000039273 0.000557094 -0.000282209 -0.002345391 -0.002735896 -0.000996732 -0.003552722 -0.003298079 0.002327397 -0.005048027 0.000346026 0.002043539 -0.005194545 -0.001952597 -0.002497641 -0.002734429 0.003826764 -0.002917959 0.004048789 -0.001572965 0.003474336 0.003300466 -0.003915901 -0.000084143 0.000955207 0.000263336 0.002083931 0.000516946 0.004387202 -0.005088955 -0.002441784 0.001952804 -0.000988399 0.002339795 -0.009043405 0.004636910 0.004366040 -0.005565191 0.002081079 0.008827950 -0.001312698 0.068769903 0.010008060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -729.713632624397 -729.713774576131 -0.000141951734 -729.713774234767 0.000000341365 -729.713775147749 -0.000000912983 -729.713770557151 0.000004590598 -729.713775983178 -0.000005426027 -729.713776007171 -0.000000023993 -729.713776058927 -0.000000051755 -729.713776059721 -0.000000000794 -729.713776059829 -0.000000000107 -729.713776059834 -0.000000000005 -729.713776060 11 7.261498395196e+02 -3.803886788807e+03 1.297046666110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13248 0.85920 0.96141 0.88432 1.17110 0.99783 1.22354 0.36492 0.18628 0.42610 1.13254 0.85913 0.97966 0.85102 1.28464 1.07344 1.01623 0.41473 0.25054 0.35066 1.13233 0.85937 0.94419 0.90299 1.02727 1.21952 1.18289 0.23575 0.40740 0.35626 1.17432 0.81407 0.72821 0.58428 0.85643 0.86466 0.90844 0.07964 0.03279 0.17723 1.17427 0.81424 0.72558 0.63152 0.87688 0.86748 0.93025 0.09619 0.10534 0.23216 1.17425 0.81414 0.71974 0.72053 0.85936 0.93301 0.88741 0.08544 0.25768 0.17721 1.17444 0.81416 0.74758 0.63062 0.83888 0.79708 0.94079 0.09108 0.10316 0.17520 1.17468 0.81390 0.80535 0.25765 0.87560 0.81987 0.72836 0.14379 0.03706 0.14500 1.17437 0.81399 0.75182 0.39009 0.88729 0.85564 0.84656 -0.12853 -0.08222 -0.04653 1.17439 0.81394 0.74911 0.57126 0.90349 0.85687 0.85515 0.16983 0.23776 0.26361 1.17437 0.81401 0.74723 0.57531 0.90160 0.86709 0.84747 0.11642 0.20519 0.17618 1.17437 0.81395 0.75409 0.39049 0.90522 0.84682 0.83573 -0.09126 0.01869 0.00931 1.17445 0.81388 0.77065 0.36951 0.75677 0.89172 0.88393 0.00307 0.08626 0.07125 1.17431 0.81409 0.74547 0.52664 0.91096 0.86258 0.86475 0.07721 0.16823 0.21824 1.17419 0.81432 0.72384 0.72432 0.92663 0.89297 0.91261 0.21233 0.19394 0.21843 1.17435 0.81431 0.74816 0.68566 0.89357 0.90297 0.83838 0.18456 0.16765 0.12685 0.51017 0.21575 0.51269 0.25893 0.51136 0.24180 0.51285 0.26526 0.50902 0.24400 0.51441 0.26582 0.51494 0.24844 0.51686 0.24679 0.51590 0.24960 0.51587 0.24640 0.50672 0.25559 0.50647 0.25318 0.51195 0.27510 0.51177 0.26909 0.51313 0.24244 0.51159 0.26719 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.207170 -0.212601 -0.267952 -0.220077 -0.453909 -0.628769 -0.312998 0.198738 0.537513 -0.595410 -0.424875 0.342585 0.178494 -0.362486 -0.793558 -0.536452 0.274078 0.228373 0.246839 0.221888 0.246982 0.219767 0.236625 0.236351 0.234499 0.237724 0.237697 0.240348 0.212955 0.219143 0.244430 0.221226 0.00000 1.78426701e+00 -1.07415222e+00 -9.21661475e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5352 -2.7302 -2.3426 5.7888 -110.7529 -94.0428 -88.7061 17.8263 -2.9608 -4.4467 -12.9190 3.7911 9.1278 17.8263 -2.9608 -4.4467 200.7713 20.3816 7.7498 2.0658 -29.4129 -45.5943 0.7848 8.9696 -1.4043 -8.8822 -5930.9945 -802.7137 -525.9505 395.9671 -133.8452 142.6549 62.7868 -0.9471 64.9304 -1079.8234 -919.7382 -212.5443 -7.4638 18.6992 34.0537 0 -729.7137761 9.165E-9 3.95E-5 -9.6049398,2.8186139,6.7863259,13.2534377,-2.2013018,-3.3060173 C01 [X(C13H16O3)] 1.784267 -1.0741522 -0.9216615 @ 0.000040798 0.000161221 0.000062315 0.000020422 0.000042065 0.000018428 0.000006153 0.000030237 0.000008328 0.000110108 0.000049405 0.000058234 -0.000036329 -0.000012407 -0.000022628 -0.000038108 -0.000022381 -0.000065656 0.000089080 -0.000083182 -0.000019978 -0.000167907 -0.000161231 -0.000066930 0.000006139 -0.000012639 0.000043396 0.000003011 0.000003541 -0.000016950 0.000009864 0.000019760 -0.000014446 0.000001731 -0.000029309 0.000010115 0.000021771 -0.000000752 -0.000024327 0.000007914 -0.000009910 0.000002133 -0.000022270 0.000039362 -0.000013669 -0.000049799 -0.000033812 0.000016765 -0.000011691 -0.000009474 -0.000009010 -0.000005637 0.000009867 0.000019611 0.000001622 -0.000001489 0.000006527 0.000005515 0.000008620 0.000009670 0.000005263 0.000004931 -0.000009320 -0.000013272 0.000013374 0.000010742 -0.000005279 0.000007120 0.000004478 -0.000003136 0.000000813 0.000007511 -0.000007104 -0.000003367 -0.000005452 0.000017939 -0.000000804 -0.000013179 0.000010861 -0.000004370 0.000004694 0.000010702 -0.000004049 0.000005349 -0.000002056 -0.000002698 0.000007771 -0.000005643 0.000000412 -0.000012375 -0.000002507 -0.000007155 0.000000150 0.000001846 0.000008299 -0.000002299 204.13729999999993 AuxInfo=1/0/N:15,16,11,14,5,7,10,6,12,9,4,13,8,2,3,1/CRV:3.3,4.3,7.3,9.3,10.3,12.3,13.3,14.1/rA:32OO1OCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s2s4;s6;s9;s9;s10;s3s12;s11s13;s12;s3;s4;s5;s5;s6;s6;s7;s7;s10;s11;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000264131 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:15,16,11,14,5,7,10,6,12,9,4,13,8,2,3,1/CRV:3.3,4.3,7.3,9.3,10.3,12.3,13.3,14.1/rA:32OO1OCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s2s4;s6;s9;s9;s10;s3s12;s11s13;s12;s3;s4;s5;s5;s6;s6;s7;s7;s10;s11;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20980.inp" -scrdir="/scratch/" chk=000264131-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 000264131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000203 0.000064 0.083667 0.030585 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.318706e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1050.9765224806 192 448 192 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.13729999999993 AuxInfo=1/0/N:15,16,11,14,5,7,10,6,12,9,4,13,8,2,3,1/CRV:3.3,4.3,7.3,9.3,10.3,12.3,13.3,14.1/rA:32OO1OCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s2s4;s6;s9;s9;s10;s3s12;s11s13;s12;s3;s4;s5;s5;s6;s6;s7;s7;s10;s11;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324564 0.000000 8.810413 8.665075 0.000000 2.415439 2.510434 6.508794 0.000000 2.419300 3.627274 6.639398 1.547404 0.000000 3.697477 3.026173 5.770858 1.550882 2.632918 0.000000 1.498281 3.558069 8.101465 2.420019 1.545253 3.816690 0.000000 1.415756 1.241144 8.014837 1.541199 2.425972 2.564224 2.374037 0.000000 4.920065 4.477799 4.249630 2.556147 3.230042 1.521838 4.666574 3.919449 0.000000 5.657656 5.553949 3.681661 3.500494 3.619225 2.564840 5.160018 4.875503 1.420019 0.000000 5.712159 5.091746 3.763229 3.308071 4.152369 2.553174 5.469312 4.643005 1.414386 2.428442 0.000000 6.921933 6.876601 2.390012 4.723854 4.736661 3.877139 6.273246 6.177866 2.484936 1.411997 2.844999 0.000000 7.482210 7.263448 1.407915 5.146196 5.391908 4.365761 6.872110 6.634814 2.844178 2.430081 2.444542 1.426182 0.000000 6.961143 6.495973 2.494428 4.570647 5.153538 3.857501 6.527507 5.985634 2.462345 2.810051 1.412830 2.470841 1.414900 0.000000 7.930313 8.089445 2.779849 5.925289 5.654931 5.124540 7.156287 7.334409 3.878711 2.561721 4.359331 1.514432 2.547957 3.853326 0.000000 9.638648 9.366509 1.463933 7.307403 7.588000 6.638571 8.976219 8.785629 5.146320 4.885209 4.294953 3.732738 2.456042 2.882706 4.242140 0.000000 2.956524 2.950797 6.323458 1.110272 2.186067 2.172579 2.865181 2.140370 2.752884 3.870761 3.009676 4.889260 5.010581 4.217125 6.206903 6.928193 0.000000 2.896585 3.988954 6.697799 2.183624 1.105526 2.726950 2.190181 2.909316 3.322393 3.372713 4.506006 4.557661 5.470766 5.455731 5.273353 7.801844 3.073518 0.000000 3.362660 4.564472 5.993779 2.225099 1.101438 3.147669 2.213460 3.374785 3.239593 3.453464 3.963669 4.304920 4.860137 4.720867 5.175968 6.909603 2.442499 1.787331 0.000000 3.795416 3.236872 6.234257 2.173026 2.833920 1.106622 3.969157 2.831474 2.172267 2.686898 3.440764 4.089662 4.869357 4.619072 5.103549 7.255320 3.081071 2.495793 3.508264 0.000000 4.051469 2.700801 6.272916 2.159055 3.538403 1.106390 4.493588 2.700943 2.176178 3.391215 2.759976 4.599846 4.878734 4.137468 5.920076 6.983985 2.516485 3.724481 4.104756 1.775517 0.000000 2.112444 4.061051 8.281902 2.913897 2.217617 4.429910 1.105225 2.938420 5.126393 5.711866 5.686953 6.696060 7.112775 6.667580 7.636730 9.022409 2.943425 3.097431 2.469303 4.793813 5.031818 0.000000 2.097511 4.314181 8.739828 3.366239 2.238224 4.607780 1.100455 3.212824 5.439862 5.719154 6.367614 6.812719 7.558675 7.368727 7.510579 9.707655 3.931118 2.444158 2.815958 4.542864 5.349321 1.805486 0.000000 5.476603 5.547936 4.547738 3.638990 3.495802 2.766899 4.979852 4.841393 2.177253 1.098001 3.424368 2.159643 3.421593 3.907990 2.754352 5.848458 4.273456 2.924614 3.501890 2.452388 3.690265 5.695848 5.357287 0.000000 5.590172 4.704197 4.657785 3.315612 4.440246 2.760010 5.549826 4.428792 2.177913 3.428533 1.097404 3.942281 3.434460 2.170428 5.456520 4.942999 2.785961 4.959418 4.369968 3.787187 2.599101 5.662507 6.545463 4.338445 0.000000 7.683887 7.122575 2.777965 5.334659 6.004257 4.722859 7.284828 6.684517 3.445562 3.904209 2.170463 3.466490 2.189153 1.094278 4.735604 2.569932 4.804654 6.417140 5.532462 5.569652 4.843651 7.301520 8.182657 5.002124 2.484359 0.000000 8.327802 8.707713 2.739947 6.393319 5.953882 5.807496 7.390894 7.851718 4.531173 3.300012 4.868500 2.173483 2.857719 4.201562 1.105548 4.116264 6.572193 5.663029 5.297860 5.877729 6.658734 7.756933 7.707663 3.538910 5.946684 4.967561 0.000000 8.851467 8.812775 2.753459 6.771396 6.642702 5.805216 8.164304 8.157184 4.521370 3.290943 4.860024 2.172598 2.861725 4.198581 1.105566 4.122800 7.036960 6.244242 6.213617 5.763104 6.476070 8.661834 8.543318 3.522304 5.932465 4.962423 1.767634 0.000000 7.653017 7.930342 3.871782 5.860361 5.437987 5.082856 6.889032 7.158746 4.085798 2.667079 4.873219 2.170520 3.466680 4.640536 1.103337 5.335622 6.323837 4.861618 5.083258 4.838289 5.952544 7.490654 7.107747 2.396259 5.952968 5.612168 1.794509 1.793542 0.000000 9.336922 9.175395 2.133227 7.079679 7.340861 6.625782 8.628262 8.548385 5.196780 5.116443 4.217953 4.107389 2.780603 2.868261 4.781243 1.107645 6.561607 7.698191 6.589770 7.358525 6.976984 8.545286 9.397503 6.122193 4.734779 2.365036 4.538112 4.880602 5.839671 0.000000 10.614737 10.418867 2.048414 8.308755 8.487089 7.639125 9.882240 9.806326 6.128746 5.711897 5.362717 4.438014 3.333224 3.955790 4.616142 1.099990 7.958421 8.648511 7.759050 8.194711 8.025694 9.926311 10.560028 6.596090 6.040161 3.663671 4.335948 4.346642 5.716311 1.804938 0.000000 9.825732 9.288416 2.133325 7.438470 7.927115 6.630579 9.320386 8.845557 5.192637 5.109104 4.216037 4.100230 2.778975 2.868794 4.768634 1.107531 7.047203 8.147632 7.366134 7.269914 6.808190 9.399828 10.114371 6.109870 4.728730 2.363701 4.863165 4.525646 5.828189 1.808968 1.804765 0.000000 C13H16O3 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 0 204.13729999999993 AuxInfo=1/0/N:15,16,11,14,5,7,10,6,12,9,4,13,8,2,3,1/CRV:3.3,4.3,7.3,9.3,10.3,12.3,13.3,14.1/rA:32OO1OCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s1s2s4;s6;s9;s9;s10;s3s12;s11s13;s12;s3;s4;s5;s5;s6;s6;s7;s7;s10;s11;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2423287 0.2175349 0.2053854 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= 8256 NPrTT= 42000 LenC2= 7364 LenP2D= 24291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.90D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 185 185 186 186 186 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -729.414817146959 -729.389208807929 0.025608339030 -729.581552745314 -0.192343937385 -729.526304677501 0.055248067813 -729.689781942841 -0.163477265340 -729.712677286647 -0.022895343806 -729.713423123588 -0.000745836941 -729.713735200392 -0.000312076804 -729.713754649069 -0.000019448677 -729.713756644515 -0.000001995445 -729.713772569239 -0.000015924724 -729.713772682975 -0.000000113737 -729.713772732543 -0.000000049568 -729.713772829637 -0.000000097094 -729.713772844524 -0.000000014887 -729.713772845594 -0.000000001070 -729.713772845617 -0.000000000023 -729.713772845634 -0.000000000017 -729.713772846 18 7.261498673311e+02 -3.803886926385e+03 1.297046763728e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256534. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.93D-15 1.01D-09 XBig12= 2.89D+02 9.86D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.93D-15 1.01D-09 XBig12= 9.83D+01 2.05D+00. 96 vectors produced by pass 2 Test12= 7.93D-15 1.01D-09 XBig12= 2.66D-01 5.22D-02. 96 vectors produced by pass 3 Test12= 7.93D-15 1.01D-09 XBig12= 1.03D-04 9.80D-04. 59 vectors produced by pass 4 Test12= 7.93D-15 1.01D-09 XBig12= 1.06D-08 1.17D-05. 6 vectors produced by pass 5 Test12= 7.93D-15 1.01D-09 XBig12= 1.27D-12 1.14D-07. 3 vectors produced by pass 6 Test12= 7.93D-15 1.01D-09 XBig12= 6.51D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 452 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.355 3.619 141.394 13.189 -2.433 107.082 309.282 17.676 275.878 37.523 -6.148 187.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1792S 2018-02-27T08:04:07.000+01:00 -18.80242 -18.79505 -18.75874 -10.02350 -9.96497 -9.96280 -9.95467 -9.93215 -9.91950 -9.91571 -9.91171 -9.90885 -9.90865 -9.90668 -9.90424 -9.88874 -1.00180 -0.96978 -0.93757 -0.78414 -0.75239 -0.70968 -0.69236 -0.67275 -0.64683 -0.62096 -0.60136 -0.56117 -0.54594 -0.51349 -0.49433 -0.47803 -0.47055 -0.44192 -0.43448 -0.41672 -0.41459 -0.40345 -0.40057 -0.39119 -0.37915 -0.37010 -0.36992 -0.36503 -0.35719 -0.34931 -0.33870 -0.32814 -0.32007 -0.31501 -0.30762 -0.30046 -0.29830 -0.27950 -0.27241 -0.25077 -0.22368 -0.22290 -0.18993 -0.04793 -0.03637 -0.02669 0.03702 0.03865 0.07381 0.08188 0.08612 0.09189 0.09946 0.10453 0.10689 0.11934 0.12487 0.13308 0.13722 0.14765 0.15351 0.15892 0.16216 0.16308 0.17454 0.17982 0.18058 0.18746 0.19084 0.19595 0.20350 0.21938 0.22454 0.22994 0.23336 0.24560 0.26029 0.26204 0.26824 0.27035 0.28078 0.28936 0.30219 0.30261 0.30579 0.31563 0.32079 0.32438 0.33334 0.34992 0.36318 0.37011 0.38103 0.38253 0.38484 0.39183 0.39599 0.40296 0.41134 0.42052 0.42631 0.43255 0.43820 0.46052 0.47331 0.49415 0.50772 0.51315 0.53249 0.54310 0.55518 0.57916 0.59418 0.60546 0.62609 0.63846 0.66394 0.70663 0.73109 0.74050 0.75227 0.78068 0.78692 0.80401 0.81609 0.83701 0.84638 0.86169 0.87553 0.89817 0.90259 0.92678 0.95565 0.96485 0.98640 0.99821 1.02095 1.02625 1.04126 1.05064 1.06117 1.07194 1.07919 1.09443 1.10020 1.10767 1.14559 1.16381 1.18520 1.20373 1.24397 1.26672 1.33364 1.35190 1.37873 1.40232 1.49377 1.64434 1.72170 1.78751 22.30401 22.41214 22.50048 22.51038 22.54115 22.58236 22.59724 22.64005 22.64172 22.66588 22.68345 22.72812 22.79903 41.49326 41.55321 41.55785 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.207186 -0.212595 -0.267964 -0.220079 -0.453920 -0.628780 -0.313027 0.198752 0.537297 -0.595284 -0.424774 0.342642 0.178393 -0.362495 -0.793523 -0.536417 0.274091 0.228382 0.246857 0.221908 0.246985 0.219784 0.236635 0.236376 0.234458 0.237725 0.237681 0.240339 0.212957 0.219148 0.244417 0.221216 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C C C C C C C -0.207186 -0.212595 -0.267964 0.054012 0.021319 -0.159887 0.143392 0.198752 0.537297 -0.358908 -0.190316 0.342642 0.178393 -0.124770 -0.102546 0.148364 0.00000 1.82493416e+00 5.63390374e-01 1.24055633e+00 1.95355307e+02 3.61867384e+00 1.41394040e+02 1.31885316e+01 -2.43331812e+00 1.07081996e+02 -7.6146 -0.6776 0.0003 0.0005 0.0006 7.1748 20.0665 35.6133 46.8998 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7839 35.5086 46.8237 91.9208 102.7117 122.1838 148.0643 172.8428 193.3173 202.7809 222.0907 242.4098 263.2395 335.6283 345.2865 387.9872 444.6742 459.7172 489.3475 507.7814 533.1732 575.1846 606.2033 634.4248 653.4691 715.1897 731.6064 735.9926 794.6299 820.7791 833.7154 891.1848 902.2473 917.9063 931.5612 933.9394 959.3788 989.0446 998.7178 1002.9083 1047.3852 1065.2113 1084.8615 1112.5552 1112.8721 1129.6080 1145.9688 1153.9322 1179.2099 1184.9338 1208.2377 1218.4442 1246.8044 1253.5416 1288.2785 1296.2451 1316.0711 1324.6842 1339.8951 1383.5381 1401.9358 1415.9489 1436.6427 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