Gaussian 09 GINC-KIMIK2029 CBGUSER 000264056 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.21629999999988 0 1 AuxInfo=1/0/N:17,18,11,12,15,16,13,14,7,8,10,6,9,4,5,2,3,1/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.2/rA:36SOONN2CCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s1s6;s4;s1s4s5;s5s8;s2;s3;s8;s10;s13;s14s15;s11;s12;s6;s7;s7;s4;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12734.inp" -scrdir="/scratch/" chk=000264056.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 000264056 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 7 9 6 11 6 12 8 9 22 9 10 7 19 20 21 10 13 14 17 23 24 18 25 26 15 27 16 28 16 29 30 31 32 33 34 35 36 1.8203 1.7447 1.4176 1.4587 1.4352 1.4542 1.4113 1.4127 1.0023 1.3427 1.4133 1.523 1.1101 1.1082 1.1081 1.4417 1.4037 1.4065 1.5156 1.1025 1.1117 1.5199 1.1052 1.1038 1.3867 1.0848 1.3858 1.0882 1.4185 1.0895 1.0892 1.0953 1.099 1.0989 1.0946 1.1032 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 7 6 6 8 8 9 9 2 2 2 3 3 7 1 1 1 6 6 20 4 4 10 1 1 4 5 5 8 2 2 2 17 17 23 3 3 3 18 18 25 8 8 15 10 10 16 13 13 16 14 14 15 11 11 11 31 31 32 12 12 12 34 34 35 1 2 3 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 11 12 9 22 22 10 3 7 19 7 19 19 6 20 21 20 21 21 10 13 13 4 5 5 8 14 14 17 23 24 23 24 24 18 25 26 25 26 26 15 27 27 16 28 28 16 29 29 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 101.4046 115.6843 118.0715 106.0091 126.3842 127.6044 105.5415 111.4888 105.1298 113.2994 108.9259 102.5839 115.4955 101.1757 111.6813 112.5516 112.8263 113.304 105.5221 105.8481 132.4025 121.7494 119.7713 127.1377 113.0908 109.5105 130.6002 119.8893 103.975 109.2107 107.2807 112.8995 112.8712 110.2202 107.1791 103.6699 110.4287 112.2376 112.3553 110.5626 116.888 121.2455 121.8665 117.7836 119.9154 122.3011 121.8746 119.6378 118.4876 121.815 119.7299 118.455 111.5468 111.1121 111.2518 108.1932 108.1749 106.3525 111.5848 110.8615 111.0887 108.14 108.144 106.8384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 9 9 9 7 7 11 11 11 6 6 6 12 12 12 6 6 6 9 9 22 22 8 8 22 22 10 10 9 9 2 2 2 3 3 3 19 19 19 4 4 13 13 4 4 10 10 5 5 8 8 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 8 8 27 27 10 10 28 28 13 13 29 29 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 9 9 6 6 6 11 11 11 6 6 6 12 12 12 8 8 8 8 9 9 9 9 9 9 10 10 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 6 20 21 4 5 3 7 19 17 23 24 2 7 19 18 25 26 10 13 10 13 1 5 1 5 1 4 8 14 1 20 21 1 20 21 1 20 21 5 14 5 14 15 27 15 27 16 28 16 28 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 16 29 16 29 15 30 15 30 14 30 14 30 162.7131 -77.016 41.4689 177.4417 -2.7559 -76.1338 165.9918 38.9837 -170.4673 -49.7138 69.7395 -35.9595 79.6047 -157.5221 113.6401 -127.4874 -9.0421 0.104 -179.9451 179.5891 -0.46 179.7407 -0.0881 0.2639 -179.5649 -179.7825 0.0311 0.0378 -179.9648 146.8532 27.3983 -92.4327 27.2581 -92.1968 147.9722 -87.4933 153.0518 33.2208 -0.0904 179.9119 179.9522 -0.0455 -179.9123 0.0852 0.0322 -179.9703 -179.9669 0.0359 0.0302 -179.9669 -177.7017 -56.8851 61.4085 64.0553 -175.1281 -56.8345 -61.7756 59.041 177.3346 177.4339 -61.9636 56.6703 64.2527 -175.1449 -56.5109 -61.088 59.5144 178.1484 -0.0059 179.9943 179.9966 -0.0032 -0.0047 179.9937 179.9924 -0.0092 -0.0079 179.9936 179.9919 -0.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 216 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 36 36 36 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= 11026 NPrTT= 55046 LenC2= 9187 LenP2D= 28670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.39D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00369 0.00398 0.00424 0.00518 0.00636 0.00802 0.01099 0.01391 0.01452 0.01731 0.01759 0.01877 0.01984 0.02045 0.02072 0.02148 0.02156 0.02184 0.03081 0.03574 0.04600 0.05010 0.05400 0.05456 0.05672 0.05684 0.05696 0.05732 0.05738 0.05887 0.06140 0.07075 0.09226 0.10791 0.11133 0.11615 0.13072 0.13462 0.13965 0.15267 0.15805 0.15902 0.15948 0.15997 0.16001 0.16002 0.16024 0.16037 0.16113 0.16168 0.16825 0.18858 0.20201 0.21671 0.21999 0.22135 0.22327 0.22690 0.24012 0.24579 0.24958 0.25357 0.25678 0.26922 0.28569 0.29608 0.30611 0.30897 0.31639 0.32428 0.32612 0.32882 0.33173 0.33265 0.33380 0.33550 0.33657 0.33835 0.33856 0.34020 0.34257 0.34322 0.34875 0.34915 0.35011 0.35157 0.35495 0.36615 0.38084 0.39594 0.39801 0.41059 0.41662 0.42013 0.42558 0.44126 0.44497 0.46835 0.47403 0.47791 0.54959 RFO step: Lambda=-7.34525914D-08. 1 2 3 0.00190908 0.00000157 0.00000000 0.00000097 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.56530 3.40741 2.76143 2.80031 2.74864 2.79835 2.66075 2.64672 1.92442 2.53215 2.67956 2.90612 2.08907 2.08179 2.07768 2.71643 2.66063 2.66842 2.88614 2.09897 2.09381 2.88824 2.09817 2.09415 2.67112 2.06925 2.66806 2.06774 2.69163 2.07018 2.07005 2.08903 2.08612 2.08566 2.08945 2.08601 2.08573 1.72277 1.97473 2.01567 1.86923 2.21306 2.20086 1.82982 1.95653 1.80105 1.94293 2.02591 1.80974 1.93164 1.98825 1.83184 1.87034 1.94703 1.90344 1.92035 1.82808 2.31564 2.13947 2.10344 2.20614 1.97357 1.92409 2.26683 2.09226 1.87303 1.89954 1.90584 1.94327 1.94979 1.89159 1.86447 1.91061 1.91046 1.93006 1.94663 1.90116 2.03613 2.13521 2.11184 2.05839 2.10135 2.12344 2.12040 2.08069 2.08210 2.11971 2.08477 2.07870 1.92488 1.93055 1.93107 1.89319 1.89367 1.88941 1.92772 1.93038 1.92770 1.89500 1.89400 1.88799 1.30849 -2.83997 -0.79847 -3.12521 0.02679 -1.24110 2.84952 0.77719 3.10848 -1.06974 0.99210 -1.10580 0.95765 3.07973 2.90347 -1.28935 0.79335 -0.00046 -3.14075 3.13222 -0.00807 -3.13129 0.00119 0.01914 -3.13157 3.13047 -0.00137 0.00104 3.14097 3.03040 0.96035 -1.16443 0.88328 -1.18677 2.97164 -1.17262 3.04051 0.91573 -0.00035 -3.14047 3.14011 -0.00001 3.13966 -0.00153 -0.00044 3.14155 -3.13947 0.00335 0.00032 -3.14004 3.13405 -1.05482 1.03880 1.05700 -3.13186 -1.03824 -1.06064 1.03369 3.12730 3.10974 -1.07513 1.01442 1.03196 3.13027 -1.06336 -1.08652 1.01179 3.10134 0.00058 -3.14132 -3.14140 -0.00012 -0.00018 -3.14131 3.14017 -0.00097 -0.00029 3.14085 -3.14157 -0.00044 0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00005 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00001 -0.00002 -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 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 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 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -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 0.00008 -0.00002 0.00009 0.00000 0.00002 0.00004 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00004 0.00001 0.00012 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00001 -0.00009 0.00003 0.00002 0.00000 -0.00006 -0.00002 0.00005 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00005 -0.00007 -0.00005 0.00001 0.00001 0.00026 0.00020 0.00024 -0.00041 -0.00042 -0.00040 -0.00025 -0.00019 -0.00017 -0.00019 -0.00021 -0.00020 -0.00003 0.00005 0.00014 0.00022 -0.00008 -0.00009 -0.00025 -0.00026 0.00016 0.00016 -0.00018 -0.00013 -0.00024 -0.00019 -0.00022 -0.00030 -0.00025 -0.00027 -0.00034 -0.00029 -0.00032 0.00013 0.00009 0.00006 0.00002 -0.00014 -0.00006 -0.00005 0.00003 -0.00002 -0.00004 0.00003 0.00001 -0.00047 -0.00044 -0.00045 -0.00047 -0.00044 -0.00045 -0.00050 -0.00047 -0.00048 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00005 -0.00004 -0.00003 -0.00004 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00007 -0.00001 0.00002 0.00001 -0.00022 0.00002 -0.00004 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00006 -0.00003 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00019 0.00007 0.00015 -0.00002 0.00000 0.00002 -0.00004 -0.00003 -0.00008 0.00004 0.00005 0.00012 -0.00010 -0.00014 0.00011 -0.00004 0.00022 -0.00021 0.00008 0.00000 -0.00001 0.00001 0.00005 -0.00009 0.00004 0.00003 -0.00002 -0.00001 -0.00004 -0.00006 -0.00001 -0.00004 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-0.00059 -0.00030 -0.00027 0.00030 0.00011 0.00011 -0.00004 -0.00016 0.00013 -0.00003 -0.00015 -0.00003 -0.00019 -0.00030 -0.00022 -0.00005 -0.00014 0.00003 0.00013 0.00001 0.00003 -0.00009 0.00014 0.00015 -0.00007 -0.00006 -0.00231 -0.00210 -0.00216 -0.00219 -0.00198 -0.00204 -0.00236 -0.00215 -0.00221 0.00000 0.00003 0.00003 0.00008 0.00011 0.00011 -0.00001 0.00002 0.00003 -0.00005 -0.00006 0.00007 0.00006 0.00005 0.00003 0.00004 0.00001 0.00001 0.00003 0.00002 0.00004 3.56545 3.40738 2.76154 2.80032 2.74844 2.79841 2.66071 2.64675 1.92442 2.53215 2.67955 2.90611 2.08911 2.08175 2.07773 2.71645 2.66065 2.66842 2.88616 2.09894 2.09377 2.88820 2.09815 2.09417 2.67110 2.06925 2.66806 2.06774 2.69165 2.07018 2.07004 2.08903 2.08610 2.08568 2.08942 2.08601 2.08575 1.72262 1.97480 2.01594 1.86922 2.21306 2.20088 1.82980 1.95652 1.80098 1.94288 2.02599 1.80987 1.93153 1.98805 1.83193 1.87035 1.94727 1.90323 1.92043 1.82809 2.31562 2.13947 2.10351 2.20606 1.97358 1.92410 2.26683 2.09226 1.87296 1.89950 1.90581 1.94322 1.94983 1.89173 1.86459 1.91047 1.91036 1.93009 1.94668 1.90119 2.03613 2.13519 2.11186 2.05839 2.10134 2.12345 2.12039 2.08071 2.08209 2.11972 2.08477 2.07870 1.92496 1.93069 1.93090 1.89324 1.89360 1.88938 1.92780 1.93050 1.92765 1.89492 1.89395 1.88796 1.30953 -2.83869 -0.79705 -3.12431 0.02773 -1.24082 2.84974 0.77760 3.10615 -1.07219 0.98977 -1.10589 0.95752 3.07961 2.90288 -1.28992 0.79267 -0.00041 -3.14079 3.13301 -0.00736 -3.13112 0.00134 0.01857 -3.13216 3.13017 -0.00164 0.00134 3.14107 3.03052 0.96031 -1.16459 0.88341 -1.18680 2.97149 -1.17265 3.04032 0.91543 -0.00056 -3.14051 3.13997 0.00002 3.13979 -0.00152 -0.00041 3.14147 -3.13933 0.00350 0.00025 -3.14010 3.13174 -1.05692 1.03664 1.05481 -3.13384 -1.04029 -1.06299 1.03153 3.12509 3.10974 -1.07510 1.01445 1.03204 3.13038 -1.06325 -1.08653 1.01182 3.10137 0.00053 -3.14138 -3.14133 -0.00006 -0.00013 -3.14129 3.14021 -0.00095 -0.00028 3.14088 -3.14156 -0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000012 0.007303 0.001909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.909925e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 7 9 6 11 6 12 8 9 22 9 10 7 19 20 21 10 13 14 17 23 24 18 25 26 15 27 16 28 16 29 30 31 32 33 34 35 36 1.8867 1.8031 1.4613 1.4819 1.4545 1.4808 1.408 1.4006 1.0184 1.34 1.418 1.5379 1.1055 1.1016 1.0995 1.4375 1.4079 1.4121 1.5273 1.1107 1.108 1.5284 1.1103 1.1082 1.4135 1.095 1.4119 1.0942 1.4244 1.0955 1.0954 1.1055 1.1039 1.1037 1.1057 1.1039 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 7 6 6 8 8 9 9 2 2 2 3 3 7 1 1 1 6 6 20 4 4 10 1 1 4 5 5 8 2 2 2 17 17 23 3 3 3 18 18 25 8 8 15 10 10 16 13 13 16 14 14 15 11 11 11 31 31 32 12 12 12 34 34 35 1 2 3 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 9 11 12 9 22 22 10 3 7 19 7 19 19 6 20 21 20 21 21 10 13 13 4 5 5 8 14 14 17 23 24 23 24 24 18 25 26 25 26 26 15 27 27 16 28 28 16 29 29 15 30 30 31 32 33 32 33 33 34 35 36 35 36 36 98.7072 113.1437 115.4895 107.0989 126.7991 126.0998 104.8409 112.1007 103.1927 111.3215 116.0763 103.6902 110.6747 113.9181 104.9566 107.1628 111.5565 109.0593 110.0279 104.7411 132.6761 122.5827 120.518 126.4027 113.077 110.2421 129.88 119.8778 107.3167 108.8358 109.1964 111.341 111.7145 108.3804 106.826 109.47 109.4612 110.5845 111.5337 108.9287 116.6619 122.3387 120.9994 117.9373 120.3983 121.6644 121.4897 119.215 119.2953 121.4506 119.4484 119.101 110.2873 110.6124 110.642 108.472 108.4991 108.2552 110.45 110.6026 110.4491 108.5754 108.518 108.174 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 9 9 9 7 7 11 11 11 6 6 6 12 12 12 6 6 6 9 9 22 22 8 8 22 22 10 10 9 9 2 2 2 3 3 3 19 19 19 4 4 13 13 4 4 10 10 5 5 8 8 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 8 8 27 27 10 10 28 28 13 13 29 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 9 9 6 6 6 11 11 11 6 6 6 12 12 12 8 8 8 8 9 9 9 9 9 9 10 10 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 6 20 21 4 5 3 7 19 17 23 24 2 7 19 18 25 26 10 13 10 13 1 5 1 5 1 4 8 14 1 20 21 1 20 21 1 20 21 5 14 5 14 15 27 15 27 16 28 16 28 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 16 29 16 29 15 30 15 30 14 30 14 74.9711 -162.7183 -45.7491 -179.0616 1.5351 -71.1096 163.2655 44.5297 178.1029 -61.2917 56.8432 -63.3576 54.8694 176.4552 166.3566 -73.8745 45.4554 -0.0262 -179.9519 179.4632 -0.4625 -179.4095 0.0684 1.0964 -179.4256 179.3628 -0.0784 0.0595 179.9642 173.6293 55.0238 -66.7168 50.6084 -67.9971 170.2623 -67.1863 174.2082 52.4676 -0.0199 -179.9356 179.9152 -0.0005 179.8894 -0.0876 -0.0253 179.9977 -179.8785 0.192 0.0185 -179.911 179.5676 -60.4365 59.5188 60.5617 -179.4423 -59.487 -60.7699 59.226 179.1814 178.1751 -61.6004 58.122 59.127 179.3514 -60.9262 -62.2529 57.9715 177.694 0.0334 -179.9843 -179.9892 -0.0069 -0.0104 -179.984 179.9182 -0.0554 -0.0165 179.9572 -179.9988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21629999999988 AuxInfo=1/0/N:17,18,11,12,15,16,13,14,7,8,10,6,9,4,5,2,3,1/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.2/rA:36SOONN2CCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s1s6;s4;s1s4s5;s5s8;s2;s3;s8;s10;s13;s14s15;s11;s12;s6;s7;s7;s4;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.767904 0.000000 2.490646 2.357916 0.000000 2.736306 6.364289 5.189297 0.000000 2.770471 5.290608 5.009988 2.299265 0.000000 2.589889 1.417555 1.435193 5.246056 4.448702 0.000000 1.820298 2.335774 2.407710 4.115045 3.002157 1.522963 0.000000 3.919455 7.282684 6.409936 1.411322 2.331720 6.257555 4.959756 0.000000 1.744679 5.062210 4.209417 1.412721 1.342737 4.011317 2.759229 2.255515 0.000000 3.908349 6.701086 6.297411 2.276314 1.413307 5.834861 4.406100 1.441693 2.194836 0.000000 4.980612 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7.013516 4.952677 6.644083 3.783411 0.000000 5.319768 7.921135 7.208574 2.579215 3.681041 6.723244 6.399759 1.407945 3.651171 2.495683 8.493221 8.330958 0.000000 5.302501 6.334177 6.406258 3.596320 2.563626 5.522389 5.479854 2.466287 3.573448 1.412067 6.639078 7.721798 2.899349 0.000000 6.357997 8.402910 7.948542 3.776547 4.216490 7.342844 7.155048 2.401314 4.584316 2.816798 8.802415 9.189011 1.413495 2.474008 0.000000 6.350748 7.713175 7.603369 4.165117 3.788267 6.833120 6.769327 2.789618 4.554078 2.419796 7.981070 8.923614 2.475890 1.411877 1.424351 0.000000 6.520076 2.424002 4.357653 8.236756 6.305516 3.761872 4.745812 8.563451 6.900439 7.440370 1.527277 4.771582 9.835685 7.795670 10.077722 9.159068 0.000000 4.868390 4.236877 2.416425 6.944289 6.517329 3.754407 4.502607 7.922601 6.044050 7.665401 4.641376 1.528393 9.146734 8.718570 10.023521 9.834127 5.586129 0.000000 3.148582 2.128897 2.024559 4.281356 2.658648 1.105489 2.188051 4.685818 3.059356 3.824307 2.626369 3.368219 5.984950 4.603063 6.478038 5.897153 4.066183 4.431664 0.000000 2.417844 2.565818 2.901758 5.014692 4.046597 2.196253 1.101636 5.963800 3.728953 5.450371 4.034412 2.845158 7.365987 6.540112 8.178207 7.825452 4.827847 4.362300 3.109772 0.000000 2.447971 2.628658 3.448978 4.169026 2.624044 2.162883 1.099459 4.781785 2.799618 3.998649 3.893816 4.078378 6.165563 4.934557 6.778915 6.264094 4.799205 5.546016 2.464001 1.803340 0.000000 3.006419 6.665400 5.510850 1.018358 3.256522 5.302836 4.667758 2.176542 2.163198 3.247615 7.591604 6.247546 2.980513 4.545983 4.334384 4.957326 8.956862 7.059868 4.999642 5.391906 4.826449 0.000000 5.429389 2.119533 3.476296 6.559752 4.580697 2.717509 3.947757 6.695377 5.340905 5.542335 1.110725 4.523070 7.883103 5.816871 8.046936 7.130661 2.191112 5.378939 2.425268 4.519135 3.930482 7.360580 0.000000 5.515991 2.122098 2.691266 7.089652 5.491043 2.687254 4.125611 7.498890 5.883358 6.579093 1.107998 3.397330 8.735910 7.103528 9.108789 8.382515 2.193722 3.925101 2.867213 4.429309 4.547341 7.716349 1.799304 0.000000 3.081185 3.572985 2.126419 5.612177 5.274439 2.861982 2.849110 6.748495 4.619092 6.545653 4.619934 1.110306 8.064181 7.746361 9.042712 8.904973 5.598877 2.182210 3.764372 2.499106 3.937514 5.702418 5.288955 4.387849 0.000000 4.259336 2.586692 2.124703 6.737238 5.805376 2.649796 3.171927 7.670427 5.540484 7.147919 3.391951 1.108178 9.030914 8.147017 9.815522 9.427708 4.075824 2.192579 3.664793 2.742688 4.081327 7.038082 4.311474 3.145128 1.805301 0.000000 5.730794 8.704744 7.783095 2.950160 4.539657 7.431742 7.040144 2.197887 4.240395 3.496407 9.338441 8.809877 1.094998 3.994316 2.188900 3.470239 10.715030 9.543463 6.767549 7.943236 6.902266 2.977268 8.791349 9.516433 8.452736 9.582105 0.000000 5.689629 5.992247 6.422075 4.432963 2.878537 5.410617 5.497834 3.462533 4.110735 2.180564 6.149691 7.761947 3.993543 1.094201 3.472314 2.193769 7.177884 8.799902 4.472614 6.538363 4.849569 5.427386 5.243352 6.710620 7.900498 8.059191 5.088515 0.000000 7.381566 9.485494 8.982063 4.716544 5.311294 8.419935 8.241264 3.399957 5.630774 3.912020 9.846580 10.223505 2.170173 3.455290 1.095491 2.180798 11.120895 11.006245 7.541664 9.258242 7.868492 5.144023 9.063750 10.130507 10.068114 10.877591 2.512209 4.365333 0.000000 7.371807 8.398701 8.444130 5.258859 4.713621 7.633237 7.650872 3.884772 5.588642 3.415939 8.534978 9.804744 3.455676 2.171194 2.178621 1.095421 9.631373 10.704414 6.656528 8.709506 7.083456 6.049968 7.604285 8.967326 9.852259 10.260982 4.359241 2.524924 2.493145 0.000000 7.440337 3.397123 5.075264 8.981075 7.012746 4.608583 5.726507 9.203688 7.692260 8.038186 2.173806 5.564451 10.413397 8.256257 10.553464 9.570233 1.105467 6.179486 4.748336 5.882429 5.768681 9.730291 2.539535 2.545019 6.478877 4.928500 11.319430 7.569399 11.561216 9.952360 0.000000 6.689498 2.679918 4.434125 8.693994 6.911746 4.044231 4.919173 9.171108 7.337098 8.140200 2.176769 4.494210 10.491274 8.627808 10.845726 10.006204 1.103926 5.234818 4.592671 4.764008 5.124451 9.329488 3.107851 2.539370 5.315973 3.624040 11.315069 8.081302 11.907434 10.543768 1.792771 0.000000 6.611722 2.672687 4.942564 8.263833 6.211729 4.058737 4.764954 8.524901 6.905908 7.327558 2.176959 5.386108 9.791394 7.605787 9.971273 8.985801 1.103682 6.387828 4.327341 4.840044 4.582205 9.032647 2.537131 3.108714 6.071124 4.662334 10.710400 6.915326 11.015071 9.415494 1.792877 1.788878 0.000000 5.492553 4.966554 3.392514 7.734507 7.413762 4.620128 5.166410 8.801469 6.851662 8.600729 5.449720 2.177019 10.033780 9.703141 10.972427 10.825166 6.207343 1.105687 5.407075 4.814972 6.226224 7.763289 6.286500 4.774568 2.522289 2.555523 10.377309 9.797451 11.955449 11.719556 6.822768 5.684117 6.991702 0.000000 5.605330 4.221523 2.680454 7.533925 6.874818 3.967615 5.003798 8.376461 6.589740 7.987928 4.266076 2.177583 9.581993 8.911374 10.341411 10.042382 5.127783 1.103868 4.529641 4.949943 5.961980 7.750191 5.013019 3.374486 3.101459 2.529729 10.050908 8.890869 11.318979 10.838824 5.555152 4.794253 6.051373 1.794067 0.000000 4.757856 4.859586 2.649216 6.521377 6.397320 4.080358 4.785502 7.508437 5.808826 7.415734 5.258526 2.175526 8.643441 8.503977 9.572427 9.510731 6.374896 1.103720 4.569929 4.810056 5.840668 6.541917 5.832142 4.517191 2.532851 3.106188 8.951456 8.702429 10.504982 10.407805 6.933817 6.151088 7.163074 1.793301 1.787945 0.000000 0.6223475 0.1779263 0.1520472 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= 211 211 211 212 212 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 55046 LenC2= 9477 LenP2D= 29465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.03D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 214 214 214 214 214 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1162.71037707218 -1162.71464039510 -0.004263322912 -1162.99142324955 -0.276782854459 -1162.99924742226 -0.007824172703 -1163.07293062470 -0.073683202439 -1163.07673946992 -0.003808845218 -1163.07715097150 -0.000411501588 -1163.07720587151 -0.000054900007 -1163.07721378966 -0.000007918150 -1163.07718960166 0.000024187996 -1163.07718975585 -0.000000154186 -1163.07718978509 -0.000000029245 -1163.07718991218 -0.000000127090 -1163.07718992300 -0.000000010818 -1163.07718992354 -0.000000000534 -1163.07718992357 -0.000000000034 -1163.07718992357 -0.000000000005 -1163.07718992 17 1.159152427452e+03 -5.552926293705e+03 1.819298775298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.07827337e+00 4.51257848e-01 1.51242048e-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 33 34 35 36 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003441190 0.030431536 0.004491129 -0.005977501 -0.014794669 -0.001839060 0.016029362 0.019689017 -0.014660754 -0.009256705 -0.026232641 -0.005730004 0.001197897 -0.001981713 -0.000098419 0.000953075 -0.009085864 0.001285735 -0.006702622 -0.024310261 -0.008569884 0.002431792 -0.002361681 -0.000741094 -0.024694951 -0.003394188 0.002503305 0.008147710 0.011886833 0.002017868 0.003188028 -0.000890530 0.005333183 -0.001012137 0.005305222 0.006029714 0.015608868 0.009931545 0.001148980 0.015742399 -0.007527916 -0.002878853 -0.016582869 -0.008073456 -0.000742853 -0.017034772 0.003622103 0.002065786 0.005474345 -0.005583712 -0.000340097 0.006477315 0.000634647 0.002990615 -0.004902842 -0.003931813 0.000238731 0.003561367 0.005294034 -0.001408745 0.000536804 0.006604267 0.001222749 0.005158676 0.013187291 0.002777520 0.002558964 0.000313108 -0.004563854 0.002336826 -0.007371348 -0.008956609 0.002618298 -0.001650899 0.005851399 0.000569599 0.000613236 0.002862712 -0.002298724 0.006928553 0.001783655 0.000063303 -0.004089034 -0.000968201 -0.003730710 0.002003498 0.000754095 -0.003509386 -0.002723419 -0.000391913 0.006237427 -0.000853679 -0.002264572 0.000756945 0.002517354 0.003468270 -0.002549406 -0.000863073 -0.003211416 0.002854346 0.000186590 0.007376256 0.000716702 0.002336336 0.004534819 -0.001526236 0.004234726 -0.001370193 0.030431536 0.008002806 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1163.10823199964 -1163.10824068787 -0.000008688229 -1163.10824057850 0.000000109362 -1163.10824075432 -0.000000175819 -1163.10824076034 -0.000000006021 -1163.10824076084 -0.000000000498 -1163.10824076087 -0.000000000030 -1163.10824076088 -0.000000000004 -1163.10824076 8 1.158324131760e+03 -5.547616079569e+03 1.817202404093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.106591 -18.761978 -18.758360 -14.059305 -13.992752 -9.992242 -9.989692 -9.948944 -9.938239 -9.936517 -9.933183 -9.931107 -9.913658 -9.906389 -9.904339 -9.902654 -9.884371 -9.882918 -7.707967 -5.731473 -5.725968 -5.717008 -0.957438 -0.942667 -0.901189 -0.813023 -0.773761 -0.742435 -0.698063 -0.676668 -0.675116 -0.666440 -0.628772 -0.575620 -0.572026 -0.555422 -0.546622 -0.536581 -0.513319 -0.489990 -0.458847 -0.454075 -0.445126 -0.419372 -0.416312 -0.405102 -0.401386 -0.399322 -0.396290 -0.390432 -0.377729 -0.354246 -0.346067 -0.336060 -0.335042 -0.330492 -0.324779 -0.315846 -0.312111 -0.309924 -0.309280 -0.299163 -0.289743 -0.276027 -0.253840 -0.238892 -0.227700 -0.216392 -0.210260 -0.205464 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1.077644 1.082195 1.095887 1.101896 1.118240 1.128828 1.137270 1.142858 1.157147 1.165040 1.190320 1.195818 1.251660 1.270703 1.279681 1.315802 1.353631 1.433743 1.454216 1.525655 1.708461 1.785926 5.133259 5.137458 5.224145 7.475213 22.318850 22.443707 22.458387 22.514144 22.541813 22.551053 22.574059 22.597625 22.629815 22.636526 22.639334 22.668632 22.771108 31.482265 31.573597 41.533831 41.558957 191.738161 121.096004 29.117480 29.117206 22.044607 22.046447 15.955498 15.961062 15.954162 15.959854 15.959869 15.955519 15.953394 15.955617 15.956689 15.955048 15.956596 15.956678 15.956644 18.392321 17.451761 17.460460 17.473055 2.359286 1.800555 2.646189 2.080373 1.600641 1.800860 1.614987 1.644699 1.546928 1.689692 1.871007 1.530655 1.588247 1.555039 1.599267 1.769919 1.570152 1.339136 1.517769 1.548069 1.335405 1.160206 1.444555 1.116740 1.062474 1.372147 1.229806 1.276909 1.453190 1.359341 1.485914 1.316624 1.283607 1.355817 1.413307 1.400401 1.264995 1.118632 1.169101 1.795347 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2.893477 2.906188 3.036947 2.771815 3.058319 2.620065 2.545971 2.570888 2.567596 2.714288 2.784908 2.749829 2.675759 2.671155 2.697226 2.770245 2.813812 2.725613 2.917272 2.746387 2.736760 2.671562 2.828151 3.024874 3.833155 2.875435 4.190974 5.288388 5.104315 13.838747 13.880058 13.885151 29.801670 57.407772 57.399717 57.403265 57.403890 57.408040 57.413135 57.405406 57.384507 57.381612 57.392262 57.383292 57.396271 57.381494 80.071876 80.069396 105.843847 105.849095 495.312015 1.158324131760D+03 PT11051.600S Tue Mar 6 03:47:54 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.293374 -0.262888 -0.265520 -0.421355 -0.039265 0.035026 -0.727911 0.268556 -0.206481 0.028190 -0.204193 -0.236862 -0.363313 -0.348629 -0.217198 -0.228774 -0.689860 -0.671346 0.236574 0.295886 0.313917 0.308367 0.197922 0.198696 0.225065 0.222813 0.235809 0.247775 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30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.10659 -18.76198 -18.75836 -14.05930 -13.99275 -9.99224 -9.98969 -9.94894 -9.93824 -9.93652 -9.93318 -9.93111 -9.91366 -9.90639 -9.90434 -9.90265 -9.88437 -9.88292 -7.70797 -5.73147 -5.72597 -5.71701 -0.95744 -0.94267 -0.90119 -0.81302 -0.77376 -0.74243 -0.69806 -0.67667 -0.67512 -0.66644 -0.62877 -0.57562 -0.57203 -0.55542 -0.54662 -0.53658 -0.51332 -0.48999 -0.45885 -0.45408 -0.44513 -0.41937 -0.41631 -0.40510 -0.40139 -0.39932 -0.39629 -0.39043 -0.37773 -0.35425 -0.34607 -0.33606 -0.33504 -0.33049 -0.32478 -0.31585 -0.31211 -0.30992 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1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74104 1.22734 0.97794 1.00713 1.08637 0.81799 1.79187 1.79905 1.80459 0.21158 0.21076 0.20996 0.62009 0.70814 0.77814 0.38488 0.59902 0.77198 1.13241 0.85934 0.94392 0.92095 1.22891 1.11102 1.06738 0.39837 0.31122 0.30925 1.13241 0.85933 0.94701 0.90600 1.09965 1.12912 1.18074 0.28164 0.31870 0.39115 1.15913 0.83112 0.82550 0.74078 0.99580 1.02706 1.10039 0.14747 0.24091 0.35161 1.15976 0.83029 0.88001 0.77654 0.97389 1.03792 0.90999 0.12149 0.20336 0.15486 1.17459 0.81401 0.76588 0.48074 0.83488 0.69715 0.94241 0.10268 0.03527 0.10197 1.17435 0.81409 0.72292 0.82008 0.90876 0.82955 0.90488 0.22952 0.18875 0.15022 1.17433 0.81400 0.76121 0.29430 0.88830 0.88507 0.82203 -0.05984 0.01933 0.12244 1.17439 0.81418 0.77199 0.47588 0.84587 0.84512 0.86354 0.03527 0.18306 0.16961 1.17434 0.81396 0.76290 0.38694 0.84092 0.89324 0.86397 0.02073 0.09588 0.12412 1.17444 0.81422 0.74706 0.59785 0.93132 0.91439 0.72972 0.13945 0.08789 0.06911 1.17441 0.81426 0.74550 0.60075 0.79875 0.93174 0.85156 0.07039 0.12304 0.11091 1.17433 0.81417 0.74600 0.53315 0.87922 0.90972 0.84145 0.07833 0.19087 0.19037 1.17437 0.81409 0.75166 0.55063 0.89149 0.90685 0.81849 0.05998 0.18973 0.18529 1.17441 0.81418 0.75450 0.52438 0.90605 0.87806 0.81689 0.15440 0.03369 0.15874 1.17441 0.81418 0.75342 0.52291 0.89099 0.88443 0.83013 0.07533 0.06659 0.21639 1.17423 0.81435 0.72700 0.67886 0.90797 0.88551 0.92253 0.19799 0.16126 0.21174 1.17423 0.81434 0.72667 0.68397 0.90481 0.90037 0.90927 0.19097 0.18486 0.19511 0.51344 0.21674 0.50801 0.21286 0.50243 0.17944 0.48835 0.19565 0.51524 0.28461 0.51412 0.27282 0.51664 0.28629 0.51337 0.26915 0.51428 0.25225 0.51306 0.24226 0.51575 0.26004 0.51575 0.25949 0.50809 0.28641 0.50910 0.26705 0.50895 0.26264 0.50820 0.28950 0.50930 0.26775 0.50864 0.26118 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.252102 -0.282778 -0.245750 -0.419765 -0.048115 0.050412 -0.743104 0.278830 -0.178902 0.022982 -0.205437 -0.221321 -0.357614 -0.342581 -0.215314 -0.228758 -0.681445 -0.684597 0.269819 0.279136 0.318131 0.316000 0.200153 0.213067 0.197066 0.217475 0.233472 0.244675 0.224209 0.224758 0.205508 0.223844 0.228401 0.202304 0.222957 0.230179 0.00000 5.49956845e-02 5.72524420e-01 1.73102777e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1398 1.4552 0.4400 1.5267 -100.2049 -106.4431 -112.6795 -7.3865 1.2358 9.9132 6.2376 -0.0006 -6.2370 -7.3865 1.2358 9.9132 -56.1275 -14.3303 -71.3973 -42.1878 15.7246 -38.7273 -12.3989 -17.1914 -20.1890 -4.2564 -6717.0139 -1540.9670 -1017.9565 324.0613 -56.4109 336.6350 -213.3833 -210.6344 -265.4935 -1363.2046 -1307.1997 -409.5308 15.5319 -117.4757 128.5293 0 -1163.1082408 6.197E-9 1.894E-5 4.6375121,-0.0004453,-4.6370667,-5.4916581,0.9188074,7.3702071 C01 [X(C13H18N2O2S1)] 0.0549957 0.5725244 0.1731028 @ 0.000009692 0.000020493 0.000005160 -0.000049010 0.000021224 -0.000006684 -0.000030356 -0.000080777 0.000052639 -0.000023379 0.000003482 -0.000005920 -0.000002741 -0.000012345 -0.000010302 0.000044465 0.000041283 -0.000051519 0.000014344 0.000001075 0.000036220 0.000027146 0.000014668 -0.000015674 0.000002433 0.000014628 -0.000016772 -0.000006536 -0.000015221 0.000029767 -0.000000009 0.000002685 -0.000025091 0.000019005 0.000064084 -0.000029590 -0.000008153 0.000004859 -0.000018023 -0.000005192 -0.000006500 -0.000000191 -0.000000297 0.000004885 0.000003358 0.000005209 -0.000006626 -0.000000176 0.000036053 0.000015461 0.000006644 0.000014734 -0.000015757 0.000022761 -0.000019278 -0.000012294 0.000008140 -0.000013134 -0.000004716 -0.000000435 -0.000000873 -0.000017559 -0.000015483 -0.000006228 -0.000005198 0.000011771 0.000011398 -0.000010167 0.000002870 -0.000004830 -0.000001689 0.000027865 0.000006783 -0.000001436 -0.000011720 -0.000005114 -0.000003756 0.000004282 0.000000695 -0.000000150 0.000000289 0.000001802 -0.000001798 0.000002505 -0.000001851 -0.000005230 -0.000001457 -0.000000370 -0.000002660 0.000000658 -0.000013300 -0.000018022 0.000003940 0.000000153 -0.000005283 -0.000008816 -0.000004705 0.000003509 0.000019609 0.000000497 0.000000937 -0.000014902 0.000006890 0.000010669 -0.000002175 -0.000005944 0.000003245 -0.000003546 248.21629999999988 AuxInfo=1/0/N:17,18,11,12,15,16,13,14,7,8,10,6,9,4,5,2,3,1/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.2/rA:36SOONN2CCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s1s6;s4;s1s4s5;s5s8;s2;s3;s8;s10;s13;s14s15;s11;s12;s6;s7;s7;s4;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000264056 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H18N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.21629999999988 0 1 AuxInfo=1/0/N:17,18,11,12,15,16,13,14,7,8,10,6,9,4,5,2,3,1/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.2/rA:36SOONN2CCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s1s6;s4;s1s4s5;s5s8;s2;s3;s8;s10;s13;s14s15;s11;s12;s6;s7;s7;s4;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23677.inp" -scrdir="/scratch/" chk=000264056-Freq.chk nprocshared=4 mem=3GB #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 000264056 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000347 0.000057 0.085025 0.028619 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.208538e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1408.9812669406 224 516 224 71 71 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21629999999988 AuxInfo=1/0/N:17,18,11,12,15,16,13,14,7,8,10,6,9,4,5,2,3,1/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.2/rA:36SOONN2CCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s1s6;s4;s1s4s5;s5s8;s2;s3;s8;s10;s13;s14s15;s11;s12;s6;s7;s7;s4;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.101904 0.000000 3.236907 2.418743 0.000000 2.788864 6.024271 5.118352 0.000000 2.813258 4.328100 4.226569 2.286558 0.000000 2.877011 1.461285 1.454516 4.713820 3.302012 0.000000 1.886673 2.350770 2.539113 4.156113 2.989489 1.537855 0.000000 3.982295 6.565677 5.912221 1.408009 2.342520 5.361998 4.991879 0.000000 1.803121 4.660344 4.019028 1.400587 1.339954 3.405786 2.800138 2.259155 0.000000 3.956488 5.635263 5.421851 2.253627 1.417963 4.619780 4.401588 1.437475 2.186187 0.000000 5.316029 1.481859 3.032627 6.883893 5.053741 2.456307 3.706832 7.226972 5.595576 6.180660 0.000000 3.681506 2.995770 1.480823 6.026196 5.374757 2.482394 3.038150 7.013515 4.952676 6.644083 3.783410 0.000000 5.319768 7.921136 7.208574 2.579215 3.681042 6.723244 6.399759 1.407945 3.651171 2.495683 8.493221 8.330957 0.000000 5.302501 6.334178 6.406258 3.596320 2.563626 5.522389 5.479854 2.466287 3.573448 1.412066 6.639077 7.721798 2.899350 0.000000 6.357998 8.402911 7.948542 3.776547 4.216490 7.342845 7.155049 2.401314 4.584317 2.816799 8.802415 9.189012 1.413495 2.474009 0.000000 6.350748 7.713175 7.603368 4.165117 3.788267 6.833120 6.769327 2.789619 4.554078 2.419796 7.981069 8.923613 2.475890 1.411877 1.424352 0.000000 6.520076 2.424001 4.357654 8.236757 6.305515 3.761872 4.745812 8.563451 6.900438 7.440369 1.527277 4.771582 9.835685 7.795670 10.077722 9.159067 0.000000 4.868390 4.236878 2.416425 6.944290 6.517330 3.754407 4.502607 7.922601 6.044050 7.665401 4.641377 1.528393 9.146734 8.718570 10.023522 9.834127 5.586129 0.000000 3.148582 2.128898 2.024560 4.281357 2.658648 1.105489 2.188052 4.685819 3.059356 3.824307 2.626368 3.368219 5.984950 4.603062 6.478038 5.897152 4.066182 4.431665 0.000000 2.417844 2.565819 2.901757 5.014693 4.046596 2.196254 1.101636 5.963800 3.728953 5.450370 4.034412 2.845158 7.365987 6.540111 8.178207 7.825452 4.827848 4.362300 3.109772 0.000000 2.447971 2.628659 3.448978 4.169027 2.624043 2.162883 1.099460 4.781784 2.799618 3.998648 3.893816 4.078378 6.165563 4.934556 6.778915 6.264093 4.799205 5.546017 2.464000 1.803341 0.000000 3.006419 6.665401 5.510849 1.018357 3.256522 5.302837 4.667758 2.176542 2.163198 3.247616 7.591603 6.247545 2.980514 4.545983 4.334384 4.957326 8.956862 7.059868 4.999642 5.391905 4.826449 0.000000 5.429389 2.119533 3.476296 6.559752 4.580697 2.717509 3.947757 6.695377 5.340905 5.542335 1.110724 4.523069 7.883103 5.816871 8.046936 7.130660 2.191112 5.378939 2.425267 4.519135 3.930482 7.360580 0.000000 5.515991 2.122098 2.691266 7.089652 5.491043 2.687253 4.125612 7.498891 5.883359 6.579093 1.107999 3.397329 8.735910 7.103528 9.108789 8.382515 2.193723 3.925102 2.867213 4.429310 4.547342 7.716349 1.799304 0.000000 3.081185 3.572986 2.126419 5.612177 5.274439 2.861982 2.849110 6.748495 4.619091 6.545652 4.619934 1.110305 8.064181 7.746361 9.042712 8.904972 5.598877 2.182209 3.764373 2.499106 3.937515 5.702417 5.288954 4.387849 0.000000 4.259335 2.586692 2.124703 6.737238 5.805376 2.649795 3.171927 7.670426 5.540483 7.147919 3.391951 1.108178 9.030914 8.147017 9.815522 9.427707 4.075824 2.192579 3.664792 2.742688 4.081327 7.038081 4.311474 3.145127 1.805301 0.000000 5.730794 8.704744 7.783095 2.950160 4.539657 7.431742 7.040144 2.197887 4.240396 3.496407 9.338440 8.809877 1.094997 3.994316 2.188900 3.470239 10.715030 9.543464 6.767549 7.943236 6.902265 2.977268 8.791349 9.516433 8.452736 9.582105 0.000000 5.689629 5.992247 6.422075 4.432963 2.878537 5.410618 5.497835 3.462533 4.110735 2.180563 6.149691 7.761946 3.993543 1.094200 3.472314 2.193767 7.177885 8.799903 4.472614 6.538363 4.849569 5.427386 5.243352 6.710621 7.900498 8.059191 5.088514 0.000000 7.381566 9.485495 8.982063 4.716544 5.311294 8.419936 8.241264 3.399957 5.630774 3.912020 9.846580 10.223504 2.170173 3.455291 1.095491 2.180799 11.120895 11.006245 7.541664 9.258242 7.868492 5.144023 9.063750 10.130507 10.068113 10.877591 2.512208 4.365333 0.000000 7.371807 8.398701 8.444130 5.258859 4.713621 7.633238 7.650873 3.884773 5.588643 3.415939 8.534977 9.804744 3.455677 2.171195 2.178622 1.095421 9.631373 10.704414 6.656528 8.709506 7.083456 6.049969 7.604285 8.967326 9.852259 10.260981 4.359241 2.524924 2.493145 0.000000 7.440336 3.397122 5.075264 8.981075 7.012745 4.608582 5.726507 9.203688 7.692259 8.038186 2.173806 5.564451 10.413397 8.256257 10.553464 9.570232 1.105466 6.179486 4.748335 5.882429 5.768681 9.730291 2.539535 2.545019 6.478876 4.928499 11.319429 7.569399 11.561216 9.952360 0.000000 6.689498 2.679916 4.434124 8.693994 6.911745 4.044230 4.919172 9.171108 7.337098 8.140199 2.176769 4.494209 10.491273 8.627807 10.845726 10.006203 1.103926 5.234818 4.592670 4.764008 5.124450 9.329487 3.107851 2.539370 5.315973 3.624040 11.315068 8.081302 11.907434 10.543768 1.792771 0.000000 6.611722 2.672686 4.942564 8.263833 6.211728 4.058737 4.764955 8.524901 6.905908 7.327558 2.176959 5.386108 9.791394 7.605787 9.971274 8.985800 1.103681 6.387828 4.327341 4.840044 4.582205 9.032647 2.537132 3.108714 6.071124 4.662334 10.710400 6.915327 11.015071 9.415495 1.792877 1.788877 0.000000 5.492553 4.966555 3.392514 7.734508 7.413762 4.620128 5.166410 8.801469 6.851662 8.600729 5.449720 2.177020 10.033781 9.703141 10.972427 10.825165 6.207343 1.105687 5.407076 4.814972 6.226224 7.763289 6.286500 4.774569 2.522289 2.555524 10.377309 9.797452 11.955449 11.719557 6.822768 5.684117 6.991702 0.000000 5.605330 4.221523 2.680455 7.533926 6.874819 3.967615 5.003798 8.376462 6.589740 7.987928 4.266076 2.177584 9.581994 8.911375 10.341412 10.042382 5.127784 1.103869 4.529641 4.949944 5.961981 7.750192 5.013019 3.374486 3.101459 2.529729 10.050908 8.890870 11.318979 10.838825 5.555152 4.794253 6.051373 1.794068 0.000000 4.757856 4.859586 2.649217 6.521377 6.397320 4.080358 4.785502 7.508436 5.808825 7.415734 5.258527 2.175527 8.643441 8.503976 9.572427 9.510730 6.374897 1.103721 4.569929 4.810057 5.840668 6.541916 5.832142 4.517191 2.532851 3.106189 8.951455 8.702428 10.504981 10.407805 6.933817 6.151088 7.163074 1.793302 1.787946 0.000000 C13H18N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21629999999988 AuxInfo=1/0/N:17,18,11,12,15,16,13,14,7,8,10,6,9,4,5,2,3,1/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,15.2/rA:36SOONN2CCC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s1s6;s4;s1s4s5;s5s8;s2;s3;s8;s10;s13;s14s15;s11;s12;s6;s7;s7;s4;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6223475 0.1779263 0.1520472 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= 11026 NPrTT= 55046 LenC2= 9477 LenP2D= 29465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.03D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 215 215 215 215 215 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1162.74922468171 -1162.72959562011 0.019629061598 -1163.01836521558 -0.288769595466 -1163.01887335028 -0.000508134707 -1163.10403081723 -0.085157466948 -1163.10770698190 -0.003676164666 -1163.10815094310 -0.000443961202 -1163.10821864171 -0.000067698605 -1163.10822701281 -0.000008371109 -1163.10820122754 0.000025785274 -1163.10820158452 -0.000000356980 -1163.10820157756 0.000000006961 -1163.10820176620 -0.000000188636 -1163.10820178258 -0.000000016389 -1163.10820178305 -0.000000000462 -1163.10820178319 -0.000000000146 -1163.10820178320 -0.000000000009 -1163.10820178321 -0.000000000005 -1163.10820178 18 1.158324411166e+03 -5.547616887382e+03 1.817203007492e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 402653184 MDV= 84948375 LenX= 84948375 LenY= 84897758 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238481. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 4.02D+02 1.24D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.26D+02 2.09D+00. 108 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 7.91D-01 1.26D-01. 108 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 4.69D-04 2.15D-03. 72 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 6.71D-08 3.17D-05. 9 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 7.39D-12 3.49D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.25D-15 4.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 515 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.866 -16.774 189.144 -26.146 4.235 111.972 397.284 -34.241 373.604 -68.969 11.679 185.401 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2223.600S Tue Mar 6 03:57:21 2018 -88.10656 -18.76197 -18.75837 -14.05931 -13.99274 -9.99223 -9.98970 -9.94894 -9.93824 -9.93651 -9.93317 -9.93110 -9.91365 -9.90638 -9.90433 -9.90265 -9.88438 -9.88291 -7.70794 -5.73145 -5.72594 -5.71698 -0.95744 -0.94267 -0.90119 -0.81302 -0.77375 -0.74243 -0.69806 -0.67667 -0.67511 -0.66644 -0.62877 -0.57562 -0.57202 -0.55542 -0.54662 -0.53658 -0.51332 -0.48998 -0.45884 -0.45407 -0.44512 -0.41937 -0.41631 -0.40510 -0.40139 -0.39932 -0.39629 -0.39043 -0.37772 -0.35424 -0.34607 -0.33606 -0.33504 -0.33049 -0.32478 -0.31584 -0.31211 -0.30992 -0.30928 -0.29915 -0.28974 -0.27602 -0.25384 -0.23888 -0.22770 -0.21639 -0.21026 -0.20546 -0.18848 -0.04864 -0.01848 -0.01361 0.00767 0.01824 0.05579 0.07446 0.08520 0.09446 0.09588 0.10268 0.10488 0.11053 0.11378 0.13034 0.13560 0.13886 0.14296 0.14641 0.15240 0.16301 0.16627 0.17524 0.17741 0.17913 0.18173 0.18342 0.18865 0.19113 0.19319 0.20100 0.20665 0.21923 0.22201 0.23027 0.24922 0.25853 0.26915 0.27134 0.27409 0.27968 0.28042 0.28816 0.29762 0.30082 0.30761 0.30978 0.31940 0.32164 0.33055 0.33333 0.34104 0.34695 0.35678 0.36304 0.36839 0.37528 0.37895 0.39030 0.40093 0.40229 0.40529 0.41448 0.42297 0.42484 0.43189 0.43376 0.45494 0.46672 0.46876 0.47745 0.49016 0.50970 0.52127 0.53762 0.58170 0.59262 0.60370 0.60809 0.61776 0.62275 0.63124 0.64375 0.65973 0.67493 0.70208 0.71936 0.77185 0.78423 0.81683 0.83072 0.84607 0.85234 0.86378 0.87335 0.89387 0.90235 0.91106 0.91594 0.92402 0.95217 0.96956 0.97548 0.99850 1.00302 1.00758 1.04182 1.05725 1.07067 1.07765 1.08220 1.09595 1.10191 1.11825 1.12883 1.13727 1.14288 1.15718 1.16504 1.19033 1.19582 1.25166 1.27071 1.27967 1.31583 1.35364 1.43374 1.45421 1.52566 1.70848 1.78592 5.13330 5.13749 5.22418 7.47523 22.31886 22.44370 22.45840 22.51415 22.54182 22.55106 22.57407 22.59763 22.62982 22.63653 22.63934 22.66864 22.77111 31.48226 31.57360 41.53384 41.55896 191.73819 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.251891 -0.282818 -0.245765 -0.419758 -0.048197 0.050345 -0.743004 0.279007 -0.178717 0.023035 -0.205343 -0.221371 -0.357738 -0.342604 -0.215360 -0.228723 -0.681565 -0.684502 0.269857 0.279118 0.318108 0.316009 0.200163 0.213069 0.197048 0.217492 0.233476 0.244685 0.224212 0.224728 0.205536 0.223857 0.228434 0.202292 0.222932 0.230170 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O N N C C C C C C C C C C C C C 0.251891 -0.282818 -0.245765 -0.103749 -0.048197 0.320202 -0.145778 0.279007 -0.178717 0.023035 0.207889 0.193170 -0.124262 -0.097920 0.008853 -0.003995 -0.023738 -0.029107 0.00000 -2.09043843e-02 -5.79600636e-01 1.55862322e-01 2.51866241e+02 -1.67742372e+01 1.89144405e+02 -2.61464069e+01 4.23492169e+00 1.11972251e+02 -8.3685 -3.0779 0.0004 0.0006 0.0008 7.4345 15.3291 25.1732 32.2307 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7142 25.1204 32.2270 44.4269 59.6097 79.0561 88.8526 107.4723 128.3677 169.7627 179.0151 220.5311 237.2567 246.8817 248.7585 280.5392 298.2133 320.1360 347.0551 379.6835 394.7132 425.8448 487.6303 542.1844 565.7718 578.5509 582.2359 610.7250 613.4927 649.1617 695.8836 751.0550 758.3411 765.2334 794.2057 811.9410 821.3243 841.3856 854.3239 865.8156 877.2051 931.7440 932.3840 949.9900 974.0599 1001.3265 1007.7178 1031.4844 1048.3699 1076.8661 1106.9026 1111.3673 1122.3440 1135.5730 1138.8626 1154.3311 1163.4479 1199.2659 1208.6051 1247.9359 1255.0776 1258.0460 1260.0829 1278.2607 1314.3473 1340.7106 1350.0931 1363.7934 1376.0245 1394.1855 1396.2345 1413.4817 1414.4995 1426.8826 1459.9673 1460.2554 1460.5814 1477.5134 1478.3176 1481.3465 1490.4422 1492.9594 1595.2929 1631.2349 2953.0754 2955.6076 2991.0099 2992.3591 3017.1062 3019.5953 3040.9603 3059.4611 3088.1153 3089.3892 3098.8832 3099.8430 3131.2847 3140.5127 3143.4146 3158.8191 3172.0553 3598.5891 4.4230 4.5802 4.3255 2.5820 2.1996 1.9092 4.0177 5.6115 4.2048 3.4725 4.8197 3.1482 1.1573 4.4008 1.3117 3.0724 6.1223 5.3023 3.6356 6.5119 4.0224 2.9715 4.7432 3.7335 1.2549 3.8833 7.5900 3.6262 5.7349 5.6609 5.8410 1.3602 3.1586 3.4772 5.1494 1.1039 1.1153 2.5946 1.4805 2.7363 5.8499 8.8187 1.3830 4.8228 1.3027 2.1080 2.0602 2.9755 3.0658 3.6437 1.7068 2.0699 2.1414 1.4590 1.4775 1.6583 1.2730 1.4547 2.3830 1.1594 1.1896 1.2662 2.4467 2.0244 1.2353 2.9294 1.2446 1.2664 1.2730 1.2553 1.2905 2.7010 2.2695 1.4358 4.1984 1.0408 1.0426 1.9345 1.2582 1.0472 1.0813 1.0827 6.8549 7.4828 1.0581 1.0585 1.0359 1.0360 1.1036 1.1043 1.0863 1.0586 1.0989 1.0988 1.1012 1.1012 1.0853 1.1064 1.0904 1.0957 1.0994 1.0814 0.0006 0.0017 0.0026 0.0030 0.0046 0.0070 0.0187 0.0382 0.0408 0.0590 0.0910 0.0902 0.0384 0.1580 0.0478 0.1425 0.3208 0.3202 0.2580 0.5531 0.3692 0.3175 0.6645 0.6466 0.2367 0.7658 1.5160 0.7969 1.2717 1.4055 1.6665 0.4520 1.0702 1.1997 1.9137 0.4288 0.4433 1.0822 0.6366 1.2085 2.6522 4.5107 0.7083 2.5644 0.7282 1.2453 1.2326 1.8652 1.9853 2.4896 1.2321 1.5063 1.5893 1.1085 1.1290 1.3019 1.0152 1.2327 2.0509 1.0638 1.1040 1.1807 2.2890 1.9489 1.2574 3.1024 1.3366 1.3878 1.4201 1.4376 1.4823 3.1794 2.6753 1.7224 5.2726 1.3077 1.3104 2.4881 1.6201 1.3539 1.4152 1.4219 10.2786 11.7314 5.4365 5.4480 5.4604 5.4656 5.9187 5.9322 5.9186 5.8383 6.1743 6.1790 6.2305 6.2345 6.2696 6.4291 6.3482 6.4418 6.5174 8.2507 0.1622 3.4483 1.1766 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