Gaussian 09 GINC-KIMIK2064 CBGUSER 000005253 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.20499999999987 0 1 AuxInfo=1/0/N:13,14,18,11,12,16,17,8,9,10,15,7,5,6,2,3,4,1/E:(1,2)(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,16.1,17.1/rA:38SOO1O1NNCCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s2;s5s7;s5;s7;s10;s10;s9;s9;s6;s11s15;s12s15;s1;s7;s8;s8;s9;s5;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s2;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20552.inp" -scrdir="/scratch/" chk=000005253.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005253 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 32 16 16 16 14 14 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 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R38 1 1 1 1 2 2 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 18 18 18 3 4 6 18 7 34 8 9 23 15 35 8 10 19 20 21 13 14 22 11 12 16 24 17 25 26 27 28 29 30 31 16 17 32 33 36 37 38 1.451 1.4496 1.7222 1.7788 1.4269 0.9726 1.4546 1.4622 1.0197 1.4277 1.029 1.5337 1.513 1.0974 1.0973 1.0926 1.5261 1.5254 1.0975 1.384 1.3842 1.3948 1.086 1.3949 1.0856 1.0965 1.0961 1.0946 1.0957 1.0954 1.096 1.3949 1.3949 1.0868 1.0869 1.0924 1.0911 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 3 3 3 4 4 6 7 8 8 9 1 1 15 2 2 2 8 8 10 5 5 5 7 7 20 5 5 5 13 13 14 7 7 11 10 10 16 10 10 17 9 9 9 26 26 27 9 9 9 29 29 30 6 6 16 11 11 15 12 12 15 1 1 1 36 36 37 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 6 18 6 18 18 34 9 23 23 15 35 35 8 10 19 10 19 19 7 20 21 20 21 21 13 14 22 14 22 22 11 12 12 16 24 24 17 25 25 26 27 28 27 28 28 29 30 31 30 31 31 16 17 17 15 32 32 15 33 33 36 37 38 37 38 38 120.5507 108.4263 106.8656 110.9418 107.8703 100.1738 107.3585 110.7403 109.75 109.7591 118.2002 115.0906 113.8979 110.2846 108.2101 107.1098 111.4827 109.6507 109.9961 110.8341 110.7447 109.5968 109.6915 107.5611 108.3236 110.2801 109.4418 109.78 111.0527 108.8295 107.4038 119.2287 119.2214 121.5499 119.2256 121.461 119.3131 119.2309 122.0091 118.7511 110.2308 111.8889 112.5311 107.0977 105.9513 108.8301 111.0954 110.7503 111.477 107.52 107.9913 107.8443 119.9726 120.0304 119.997 120.0066 119.1173 120.8715 119.99 119.3782 120.6316 107.865 109.3539 109.0387 109.6043 109.7086 111.2032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3 3 4 4 18 18 3 3 3 4 4 4 6 6 6 34 34 34 9 9 9 23 23 23 8 8 8 23 23 23 1 1 35 35 2 2 2 10 10 10 19 19 19 2 2 8 8 19 19 5 5 5 14 14 14 22 22 22 5 5 5 13 13 13 22 22 22 7 7 12 12 7 7 11 11 10 10 24 24 10 10 25 25 6 6 17 17 6 6 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 6 6 6 6 6 6 18 18 18 18 18 18 18 18 18 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 15 35 15 35 15 35 36 37 38 36 37 38 36 37 38 8 10 19 7 20 21 7 20 21 13 14 22 13 14 22 16 17 16 17 5 20 21 5 20 21 5 20 21 11 12 11 12 11 12 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 16 24 16 24 17 25 17 25 15 32 15 32 15 33 15 33 11 32 11 32 12 33 12 33 -169.0177 51.6385 -34.4972 -173.841 79.237 -60.1068 63.2642 -177.6022 -55.8172 -67.7175 51.4161 173.2011 176.217 -64.6493 57.1356 55.2952 177.4773 -63.9728 179.9043 -58.1132 61.3388 -58.7605 63.2219 -177.326 -59.5749 177.9757 60.329 179.0953 56.6459 -61.0008 70.6414 -109.3472 -149.5519 30.4595 -59.7799 177.6239 60.0112 179.9882 57.392 -60.2207 57.9324 -64.6638 177.7235 116.3314 -63.6033 -122.2235 57.8419 -0.3673 179.6981 -167.3235 -48.2623 74.6434 -45.826 73.2352 -163.8591 72.2004 -168.7384 -45.8328 -59.0164 -178.4362 61.484 178.9966 59.5768 -60.503 60.1096 -59.3103 -179.3901 -179.9377 -0.1181 -0.0046 179.815 179.9438 1.0448 0.0107 -178.8883 -0.0122 179.2133 -179.8358 -0.6103 0.0002 -179.849 178.9352 -0.9139 -179.9658 0.8225 0.0229 -179.1888 179.9718 -0.1809 -0.0168 179.8304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 228 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 38 38 38 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= 11628 NPrTT= 57728 LenC2= 9761 LenP2D= 30648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.77D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00235 0.00418 0.00427 0.00440 0.00562 0.00722 0.00838 0.00984 0.01271 0.01675 0.01918 0.02133 0.02155 0.02158 0.02164 0.02192 0.02221 0.02254 0.02349 0.02910 0.04320 0.04872 0.05100 0.05405 0.05503 0.05552 0.05656 0.05682 0.05878 0.05972 0.06240 0.06482 0.06709 0.07933 0.08074 0.08686 0.08991 0.09716 0.12410 0.12458 0.12851 0.13188 0.15262 0.15803 0.15909 0.15977 0.15993 0.15999 0.16001 0.16004 0.16005 0.16013 0.16052 0.16071 0.16212 0.17055 0.17497 0.17875 0.18227 0.18340 0.20094 0.21940 0.22226 0.22897 0.23001 0.24133 0.24417 0.24944 0.25221 0.26152 0.27017 0.29835 0.30198 0.31393 0.33797 0.33970 0.33990 0.34088 0.34123 0.34147 0.34160 0.34230 0.34346 0.34525 0.34600 0.34646 0.34703 0.35167 0.35197 0.35261 0.35326 0.35832 0.37415 0.39583 0.41211 0.42576 0.42812 0.43178 0.44094 0.44518 0.46648 0.47018 0.48205 0.49031 0.52804 0.63154 0.95395 RFO step: Lambda=-1.80936074D-07. 1 2 3 0.00210258 0.00000226 0.00000000 0.00000136 0.00000062 0.00000062 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 R38 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 A65 A66 A67 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.06849 3.06192 3.66136 3.64670 2.75113 1.91275 2.80325 2.82871 1.94581 2.69007 1.95774 2.96232 2.87013 2.10802 2.09912 2.08636 2.91714 2.91366 2.10890 2.68422 2.67591 2.65897 2.07357 2.66340 2.06640 2.08863 2.08821 2.08719 2.09198 2.08596 2.08943 2.69135 2.69105 2.06741 2.07510 2.07636 2.07582 2.07567 2.13501 1.82884 1.89298 1.86766 1.85635 1.86868 1.78700 2.04922 1.94999 1.93836 2.03551 1.81386 2.01308 1.87266 1.93090 1.91912 1.95447 1.88571 1.90034 1.88473 1.98720 1.89059 1.92840 1.88966 1.88084 1.92747 1.89374 1.92316 1.93844 1.89166 1.88913 2.09718 2.10854 2.07740 2.11410 2.09150 2.07717 2.10193 2.06234 2.11890 1.92531 1.92201 1.95333 1.89710 1.88127 1.88322 1.94577 1.92968 1.92481 1.88081 1.89183 1.88927 2.07316 2.12514 2.08398 2.08828 2.11883 2.07586 2.10000 2.09420 2.08851 1.82951 1.86017 1.85948 1.96281 1.96381 1.97538 2.81584 0.57937 -1.17693 2.86978 0.80764 -1.42884 1.30109 -2.89790 -0.78392 -1.02507 1.05912 -3.11008 -3.01727 -0.93308 1.18090 0.54707 2.68376 -1.49969 2.57894 -1.55587 0.53608 -1.43582 0.71255 2.80451 -1.30786 2.84691 0.78149 2.70150 0.57308 -1.49235 1.17896 -2.00884 -2.96855 0.12683 -0.75924 -2.94301 1.28422 -2.88122 1.21820 -0.83776 1.30925 -0.87451 -2.93047 2.92467 -0.22891 -1.27037 1.85924 0.81375 -2.33982 3.08436 -1.10484 0.98986 -1.09699 0.99700 3.09171 0.97611 3.07010 -1.11838 -1.07543 3.11589 1.02706 3.08606 0.99420 -1.09463 1.01144 -1.08043 3.11393 3.12872 -0.04421 -0.00110 3.10916 -3.10131 0.04463 0.02843 -3.10881 -0.01227 3.10710 -3.12279 -0.00342 -0.04231 3.13232 3.09480 -0.01376 3.09515 -0.02477 -0.00134 -3.12126 -3.06661 0.04206 0.02850 3.13716 0.00015 0.00001 0.00003 0.00001 0.00014 0.00000 0.00003 -0.00004 0.00000 -0.00009 -0.00001 -0.00003 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00005 0.00002 -0.00009 0.00003 -0.00005 0.00002 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 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 0.00000 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 0.00021 0.00010 0.00061 0.00011 0.00035 -0.00004 -0.00002 -0.00006 -0.00002 -0.00044 -0.00009 -0.00029 -0.00014 0.00000 0.00003 0.00000 0.00004 -0.00010 -0.00003 -0.00002 -0.00001 -0.00005 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00006 0.00008 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00009 0.00002 0.00019 0.00033 0.00006 -0.00061 0.00001 -0.00020 -0.00009 0.00015 0.00004 -0.00047 0.00039 0.00006 -0.00027 -0.00017 0.00030 0.00008 0.00000 -0.00006 -0.00008 -0.00008 0.00019 0.00004 0.00000 -0.00003 0.00004 -0.00005 0.00004 0.00003 -0.00004 0.00007 -0.00008 0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00013 -0.00011 0.00010 0.00005 -0.00012 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00004 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-0.00026 -0.00029 -0.00020 -0.00022 -0.00026 -0.00016 -0.00021 -0.00025 -0.00015 0.00003 0.00015 0.00018 0.00030 0.00003 0.00012 -0.00012 -0.00003 -0.00004 -0.00012 -0.00016 -0.00024 -0.00007 -0.00004 -0.00016 -0.00013 0.00017 0.00025 -0.00015 -0.00007 -0.00011 -0.00014 0.00020 0.00018 3.06880 3.06199 3.66235 3.64677 2.75166 1.91266 2.80333 2.82861 1.94583 2.68964 1.95772 2.96189 2.87023 2.10795 2.09917 2.08636 2.91709 2.91368 2.10889 2.68418 2.67593 2.65895 2.07356 2.66335 2.06636 2.08862 2.08820 2.08720 2.09196 2.08596 2.08944 2.69138 2.69117 2.06744 2.07510 2.07634 2.07580 2.07566 2.13494 1.82883 1.89312 1.86813 1.85649 1.86787 1.78723 2.04892 1.95000 1.93840 2.03541 1.81323 2.01346 1.87267 1.93081 1.91876 1.95475 1.88589 1.90032 1.88488 1.98710 1.89050 1.92849 1.88969 1.88076 1.92729 1.89395 1.92307 1.93850 1.89160 1.88918 2.09717 2.10857 2.07738 2.11410 2.09153 2.07714 2.10193 2.06244 2.11881 1.92533 1.92206 1.95323 1.89708 1.88130 1.88324 1.94580 1.92970 1.92490 1.88081 1.89181 1.88914 2.07306 2.12543 2.08379 2.08840 2.11876 2.07581 2.10010 2.09422 2.08839 1.82963 1.86011 1.85932 1.96287 1.96390 1.97532 2.81283 0.57644 -1.17974 2.86705 0.80482 -1.43157 1.30163 -2.89727 -0.78347 -1.02464 1.05965 -3.10974 -3.01708 -0.93279 1.18101 0.54730 2.68428 -1.49949 2.58086 -1.55380 0.53794 -1.43411 0.71441 2.80615 -1.30848 2.84618 0.78061 2.70110 0.57258 -1.49299 1.17952 -2.00797 -2.96862 0.12708 -0.76050 -2.94430 1.28295 -2.88254 1.21684 -0.83910 1.30768 -0.87612 -2.93206 2.92409 -0.22964 -1.27082 1.85864 0.81369 -2.34004 3.08368 -1.10549 0.98921 -1.09746 0.99655 3.09125 0.97570 3.06971 -1.11878 -1.07568 3.11560 1.02686 3.08584 0.99394 -1.09479 1.01123 -1.08067 3.11378 3.12875 -0.04406 -0.00093 3.10946 -3.10128 0.04475 0.02831 -3.10884 -0.01231 3.10698 -3.12295 -0.00366 -0.04237 3.13229 3.09463 -0.01389 3.09532 -0.02452 -0.00150 -3.12133 -3.06672 0.04192 0.02870 3.13733 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000022 0.008039 0.002103 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.946534e-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 R38 1 1 1 1 2 2 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 18 18 18 3 4 6 18 7 34 8 9 23 15 35 8 10 19 20 21 13 14 22 11 12 16 24 17 25 26 27 28 29 30 31 16 17 32 33 36 37 38 1.6238 1.6203 1.9375 1.9297 1.4558 1.0122 1.4834 1.4969 1.0297 1.4235 1.036 1.5676 1.5188 1.1155 1.1108 1.1041 1.5437 1.5418 1.116 1.4204 1.416 1.4071 1.0973 1.4094 1.0935 1.1053 1.105 1.1045 1.107 1.1038 1.1057 1.4242 1.424 1.094 1.0981 1.0988 1.0985 1.0984 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 3 3 3 4 4 6 7 8 8 9 1 1 15 2 2 2 8 8 10 5 5 5 7 7 20 5 5 5 13 13 14 7 7 11 10 10 16 10 10 17 9 9 9 26 26 27 9 9 9 29 29 30 6 6 16 11 11 15 12 12 15 1 1 1 36 36 37 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 6 18 6 18 18 34 9 23 23 15 35 35 8 10 19 10 19 19 7 20 21 20 21 21 13 14 22 14 22 22 11 12 12 16 24 24 17 25 25 26 27 28 27 28 28 29 30 31 30 31 31 16 17 17 15 32 32 15 33 33 36 37 38 37 38 38 122.3273 104.7848 108.4595 107.0088 106.3612 107.0672 102.3874 117.4116 111.7264 111.0598 116.6261 103.9268 115.3408 107.2954 110.6327 109.9574 111.983 108.0433 108.8817 107.9872 113.8581 108.323 110.4893 108.2697 107.7642 110.4357 108.5031 110.1892 111.0647 108.3844 108.2391 120.1596 120.8106 119.0264 121.1292 119.8339 119.013 120.4316 118.1636 121.4043 110.3122 110.1229 111.9176 108.6958 107.789 107.9004 111.4843 110.5624 110.2833 107.7626 108.394 108.2471 118.7832 121.7614 119.4031 119.6499 121.4002 118.9379 120.3214 119.9888 119.6629 104.8234 106.5801 106.5406 112.4604 112.5179 113.1808 -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 = -0.0001|-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 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3 3 4 4 18 18 3 3 3 4 4 4 6 6 6 34 34 34 9 9 9 23 23 23 8 8 8 23 23 23 1 1 35 35 2 2 2 10 10 10 19 19 19 2 2 8 8 19 19 5 5 5 14 14 14 22 22 22 5 5 5 13 13 13 22 22 22 7 7 12 12 7 7 11 11 10 10 24 24 10 10 25 25 6 6 17 17 6 6 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 6 6 6 6 6 6 18 18 18 18 18 18 18 18 18 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 15 15 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 15 35 15 35 15 35 36 37 38 36 37 38 36 37 38 8 10 19 7 20 21 7 20 21 13 14 22 13 14 22 16 17 16 17 5 20 21 5 20 21 5 20 21 11 12 11 12 11 12 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 16 24 16 24 17 25 17 25 15 32 15 32 15 33 15 33 11 32 11 32 12 33 12 161.3359 33.1954 -67.4329 164.4266 46.2743 -81.8663 74.5472 -166.0374 -44.9154 -58.7321 60.6833 -178.1946 -172.8767 -53.4613 67.6608 31.3451 153.7683 -85.9258 147.7625 -89.1448 30.7154 -82.2664 40.8263 160.6865 -74.9348 163.1162 44.7758 154.7843 32.8353 -85.5051 67.5494 -115.0983 -170.0853 7.267 -43.5014 -168.6218 73.5802 -165.0818 69.7977 -48.0003 75.0147 -50.1057 -167.9037 167.5711 -13.1155 -72.7871 106.5263 46.6247 -134.0619 176.7205 -63.303 56.715 -62.8527 57.1238 177.1418 55.927 175.9035 -64.0785 -61.6175 178.5272 58.8463 176.8184 56.9632 -62.7178 57.9513 -61.904 178.4151 179.2624 -2.5328 -0.0632 178.1416 -177.6919 2.557 1.6292 -178.1219 -0.7032 178.0236 -178.9224 -0.1957 -2.424 179.469 177.3189 -0.7881 177.339 -1.4192 -0.077 -178.8352 -175.7036 2.4096 1.6327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.20499999999987 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74092 1.22757 0.97472 1.00720 1.15859 0.37726 1.80022 1.79894 1.79983 0.20771 0.20873 0.20826 0.75092 0.73901 0.74273 0.27699 0.46559 0.33080 1.13229 0.85950 0.94178 0.91036 1.05599 1.22937 1.18113 0.26082 0.44665 0.41749 1.13256 0.85904 0.95951 1.01814 0.94500 1.23588 1.22255 0.25620 0.46977 0.45869 1.13256 0.85902 0.96125 1.01676 1.19731 1.22974 0.97611 0.42944 0.46977 0.27570 1.15937 0.83091 0.83638 0.77770 0.95154 1.01621 1.08726 0.12686 0.24127 0.26127 1.15925 0.83094 0.81421 0.86489 0.98575 1.12540 0.98078 0.19769 0.45922 0.28968 1.17435 0.81391 0.73777 0.63166 0.89235 0.84644 0.84760 0.13614 0.12090 0.10043 1.17426 0.81416 0.73304 0.61668 0.80652 0.90423 0.95744 0.03148 0.11355 0.28010 1.17433 0.81417 0.73564 0.51240 0.87396 0.82207 0.90841 0.01747 0.03948 0.12936 1.17432 0.81388 0.75973 0.34150 0.91470 0.80782 0.90168 -0.18577 0.06936 -0.22300 1.17434 0.81399 0.75239 0.55876 0.93126 0.79988 0.91040 0.11190 0.23544 0.21330 1.17432 0.81397 0.75285 0.52718 0.93576 0.79896 0.91023 0.10977 0.20814 0.14092 1.17422 0.81430 0.72777 0.67509 0.92569 0.92079 0.88131 0.22948 0.23640 0.14266 1.17422 0.81426 0.72713 0.68378 0.87527 0.92578 0.92376 0.14135 0.23670 0.21935 1.17434 0.81404 0.75889 0.33346 0.81272 0.84654 0.93569 -0.15519 0.11651 -0.07993 1.17435 0.81398 0.75626 0.52740 0.94656 0.78352 0.90241 0.12383 0.17890 0.12081 1.17433 0.81399 0.74896 0.54444 0.93093 0.80807 0.90427 0.07714 0.23773 0.17840 1.17411 0.81424 0.73036 0.76207 0.97090 0.87422 0.93709 0.20195 0.15708 0.18339 0.52619 0.27597 0.51978 0.27110 0.52226 0.23197 0.52450 0.28176 0.51421 0.24138 0.51961 0.23316 0.51909 0.22810 0.51368 0.26671 0.51058 0.25377 0.51764 0.25773 0.51596 0.27748 0.51415 0.27216 0.51170 0.25831 0.51455 0.21813 0.52002 0.25032 0.49090 0.15706 0.48507 0.18992 0.50372 0.20098 0.50325 0.22012 0.50467 0.24311 -4.9463 3.3742 1.6971 6.2234 -136.8670 -114.4027 -113.3028 2.9783 21.5618 9.8902 -15.3429 7.1215 8.2214 2.9783 21.5618 9.8902 -326.7837 -11.6001 18.3340 1.0282 15.3343 42.4666 -22.8018 -19.8547 -10.1466 6.3390 -11210.5801 -1106.8489 -597.8519 -45.2914 295.2662 25.1340 0.4098 86.7976 9.0366 -1653.4064 -1688.0248 -289.0105 53.5362 8.4994 -27.7026 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.20499999999987 AuxInfo=1/0/N:13,14,18,11,12,16,17,8,9,10,15,7,5,6,2,3,4,1/E:(1,2)(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,16.1,17.1/rA:38SOO1O1NNCCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s2;s5s7;s5;s7;s10;s10;s9;s9;s6;s11s15;s12s15;s1;s7;s8;s8;s9;s5;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s2;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.730765 0.000000 1.623776 9.040463 0.000000 1.620296 8.002743 2.841810 0.000000 8.736068 2.668682 10.234133 8.659587 0.000000 1.937507 6.460325 2.827769 2.866342 7.935390 0.000000 6.905593 1.455836 8.340412 6.937133 2.468610 5.786993 0.000000 7.278039 2.435930 8.796960 7.177780 1.483414 6.531904 1.567590 0.000000 9.434914 3.815394 10.912733 9.401999 1.496890 8.838075 3.794484 2.546714 0.000000 5.450382 2.446329 6.850827 5.590911 3.813712 4.268341 1.518806 2.558627 4.962997 0.000000 4.725639 3.764340 6.219732 4.531196 4.634035 3.737897 2.547970 3.242357 5.775785 1.420430 0.000000 5.117603 2.776587 6.316882 5.666602 4.667556 3.768890 2.552464 3.551314 5.633348 1.416031 2.444310 0.000000 9.328564 3.817475 10.688478 9.549287 2.497449 8.719398 4.180824 3.198169 1.543685 5.128865 6.152677 5.410734 0.000000 10.932401 4.782275 12.423511 10.842135 2.466345 10.278446 4.915333 3.831598 1.541843 6.249873 7.057411 6.969184 2.543850 0.000000 2.872719 5.074054 4.099915 3.435970 6.531712 1.423522 4.364687 5.145604 7.482515 2.846058 2.447627 2.457819 7.420498 8.897638 0.000000 3.431160 4.899565 4.883612 3.305952 5.952951 2.450944 3.848595 4.518829 6.996580 2.462503 1.407064 2.835116 7.224941 8.349990 1.424203 0.000000 3.936421 4.182707 4.991797 4.734649 5.969187 2.487658 3.847318 4.733705 6.863787 2.452212 2.819466 1.409412 6.582993 8.263409 1.424044 2.459202 0.000000 1.929749 7.358018 2.888757 2.847958 8.066311 3.110073 6.638245 6.687485 8.489091 5.344525 4.927120 4.927551 8.207510 10.025178 3.412987 4.000247 3.968197 0.000000 7.411742 2.114818 8.861654 7.271320 2.822112 6.230213 1.115517 2.187457 4.293899 2.155858 2.750968 3.341422 4.951575 5.179079 4.845511 4.110018 4.531020 7.366036 0.000000 7.110839 3.399864 8.694582 6.770066 2.183431 6.541646 2.215906 1.110804 3.103474 2.903348 3.078452 4.103916 4.014359 4.276574 5.217035 4.335735 5.106011 6.613446 2.467965 0.000000 6.842333 2.777325 8.318222 6.891929 2.109310 6.246200 2.182060 1.104052 2.611157 2.695956 3.448885 3.341363 2.798488 4.106669 4.918427 4.509863 4.407617 6.005065 3.082661 1.789178 0.000000 9.186699 4.544650 10.695097 9.039467 2.153869 8.809318 4.218564 2.729844 1.115983 5.199275 5.791550 5.947232 2.171415 2.167898 7.510596 6.939190 7.052018 8.161596 4.717785 2.940169 2.646921 0.000000 9.306137 3.208848 10.838239 9.091435 1.029680 8.474726 2.875815 2.095615 2.099677 4.300879 4.952954 5.321194 3.364391 2.500381 7.067669 6.334185 6.621241 8.773365 2.823896 2.414612 2.965985 2.633320 0.000000 5.413247 4.147420 6.952561 4.909890 4.511899 4.611951 2.753638 3.203109 5.696795 2.184592 1.097286 3.440277 6.339072 6.860944 3.437655 2.163682 3.916644 5.654446 2.611728 2.719363 3.655771 5.631055 4.625553 0.000000 6.025021 2.359622 7.122511 6.690833 4.544868 4.668837 2.731839 3.713974 5.412453 2.159294 3.425913 1.093493 4.972462 6.672854 3.457461 3.928009 2.188221 5.666184 3.607813 4.502155 3.451357 5.889387 5.274169 4.331068 0.000000 9.979676 4.913016 11.310343 10.209725 3.456516 9.518737 5.249278 4.158896 2.188399 6.128223 7.092581 6.357370 1.105255 2.818083 8.272494 8.106675 7.447956 8.704010 6.019412 4.850686 3.663744 2.482193 4.229839 7.265986 5.916071 0.000000 9.815541 3.554757 11.125174 10.130398 2.778800 9.017141 4.280700 3.646862 2.185815 5.318427 6.495220 5.478974 1.105032 2.768865 7.699278 7.592217 6.724361 8.786387 5.004623 4.603632 3.405401 3.093463 3.566794 6.741781 4.859414 1.796016 0.000000 8.325908 3.532662 9.648485 8.634055 2.753796 7.763210 3.801471 2.911015 2.208102 4.464568 5.487080 4.594539 1.104492 3.516502 6.513497 6.430954 5.662688 7.157818 4.738109 3.756215 2.188294 2.559160 3.754495 5.813625 4.201208 1.785328 1.786413 0.000000 11.200249 5.239117 12.742485 10.954566 2.748393 10.573859 5.146976 4.044853 2.202964 6.514166 7.151716 7.412564 3.515691 1.107027 9.190289 8.484460 8.696576 10.401760 5.202447 4.238429 4.520721 2.509990 2.378680 6.787179 7.240709 3.816430 3.806041 4.380623 0.000000 11.559499 5.691488 13.028926 11.498573 3.434886 11.017466 5.867526 4.692928 2.188903 7.124240 7.932723 7.756772 2.773459 1.103844 9.667584 9.173326 9.006545 10.506575 6.217391 5.111102 4.779822 2.520483 3.570299 7.768151 7.421545 2.594978 3.077015 3.809408 1.785937 0.000000 11.326201 4.539030 12.779955 11.324168 2.707080 10.501525 4.952322 4.173947 2.186728 6.365544 7.310036 6.995331 2.816272 1.105681 9.098781 8.626841 8.351919 10.494017 5.165225 4.786883 4.524258 3.093495 2.696999 7.177807 6.570562 3.219858 2.586979 3.815945 1.794579 1.790340 0.000000 3.240583 5.886920 4.677625 2.663250 6.727121 2.655029 4.733237 5.285900 7.761555 3.459980 2.186499 3.928677 8.103964 9.087051 2.175562 1.094026 3.444950 4.148694 4.844445 4.908021 5.330114 7.601690 7.016317 2.509392 5.021385 8.954482 8.536947 7.332381 9.125108 9.907815 9.428349 0.000000 4.139469 4.806543 4.883972 5.239485 6.743676 2.729228 4.727565 5.600640 7.537597 3.446154 3.917551 2.177015 7.058534 8.934880 2.186660 3.453841 1.098093 4.092211 5.466505 6.071247 5.166625 7.771051 7.462545 5.014699 2.528160 7.864402 7.123549 6.097373 9.461239 9.621103 8.969755 4.349822 0.000000 8.491943 1.012186 9.846768 8.697995 1.958833 7.340126 1.943246 2.294656 3.004885 3.224079 4.454552 3.667719 3.092505 3.827728 5.939032 5.675761 5.074155 7.976305 2.479365 3.322350 2.700844 3.871463 2.521412 4.679136 3.215997 4.187170 2.761438 3.072465 4.334454 4.740793 3.530939 6.623792 5.689191 0.000000 2.406954 6.786919 2.756857 3.673335 8.468347 1.035993 6.312544 7.123078 9.329925 4.812088 4.526258 4.030336 9.057898 10.775973 2.088563 3.354623 2.634339 3.386678 6.828540 7.260400 6.765304 9.367586 9.070338 5.479339 4.758354 9.837485 9.280290 8.069470 11.154323 11.488882 10.938194 3.673044 2.440050 7.694020 0.000000 2.452785 8.258343 3.170863 2.990891 8.719950 4.023539 7.465259 7.353656 9.040881 6.236878 5.713887 5.939793 8.803556 10.565302 4.402826 4.805270 5.041955 1.098764 8.170034 7.172123 6.651705 8.595047 9.406738 6.313535 6.683816 9.210138 9.471652 7.774585 10.903534 10.983838 11.119823 4.779387 5.189805 8.814594 4.336277 0.000000 2.477976 6.432659 3.772396 3.034895 6.992300 3.181757 5.658899 5.614737 7.416197 4.450411 4.080495 4.183603 7.200732 8.948295 3.007621 3.378437 3.467158 1.098476 6.406860 5.533422 4.932497 7.082818 7.694745 4.778594 4.941499 7.725708 7.809692 6.175464 9.307770 9.445691 9.433440 3.674337 3.813461 6.998520 3.635119 1.826517 0.000000 2.477358 7.476838 2.963599 3.752606 8.403665 3.310443 6.955536 7.090992 8.781803 5.660682 5.475078 4.977482 8.315691 10.322502 3.690888 4.580449 3.935508 1.098398 7.765728 7.175746 6.334364 8.544467 9.183939 6.324038 5.560204 8.786662 8.809852 7.228201 10.799004 10.772502 10.720651 4.887787 3.764062 8.118605 3.248636 1.827064 1.833854 0.000000 0.8527094 0.1241979 0.1199343 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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 57728 LenC2= 9705 LenP2D= 30354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.80D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 38 MxSgA2= 38. 1 Closed 1 0 1 -1200.44713531721 -1200.44920719401 -0.002071876798 -1200.94205002601 -0.492842832003 -1201.01402664654 -0.071976620526 -1201.13332605807 -0.119299411534 -1201.13860342548 -0.005277367408 -1201.13956277850 -0.000959353020 -1201.13995876792 -0.000395989424 -1201.13997761652 -0.000018848597 -1201.13997921800 -0.000001601476 -1201.14004450703 -0.000065289029 -1201.14004483899 -0.000000331966 -1201.14004476267 0.000000076323 -1201.14004487043 -0.000000107763 -1201.14004487367 -0.000000003240 -1201.14004487397 -0.000000000299 -1201.14004487403 -0.000000000056 -1201.14004487403 -0.000000000003 -1201.14004487 18 1.198437747981e+03 -5.777254172926e+03 1.898729249643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.94601895e+00 1.32750604e+00 6.67681337e-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 37 38 16 8 8 8 7 7 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 1 1 -0.060453140 0.021795108 0.098104570 0.008025484 -0.016209500 0.023445603 0.172592212 -0.025633984 0.026747131 -0.070500730 -0.002786769 -0.162284421 -0.000969169 -0.009400674 0.008014607 -0.024426443 -0.033911107 0.022954276 0.005734656 0.009535460 -0.006134393 0.010724203 -0.008787421 -0.002723767 -0.015970363 -0.000195621 0.006575783 -0.037059167 -0.006127752 -0.009738811 0.012295539 -0.001165346 -0.007947027 0.008201244 0.006276965 0.016716057 -0.002787257 0.009818363 0.004194207 -0.004646603 0.000481199 -0.000431565 0.014916270 -0.002815403 0.000069256 0.005829835 -0.007322042 -0.016057771 -0.005436936 0.006044501 0.011662850 -0.010872755 0.040333934 0.016203998 0.001967189 0.000490569 -0.014264758 0.009646563 0.008795091 -0.006716648 0.000149239 0.002206566 0.004677965 0.005268986 0.011227702 -0.008201969 -0.003023066 -0.006227998 -0.009793578 -0.003557210 -0.002993299 -0.004125006 -0.005931591 -0.000328453 0.002663377 -0.004572071 0.004421949 -0.000592555 -0.000277630 -0.005986029 0.002366057 0.005797767 0.001554617 0.001580723 -0.001388957 -0.003760984 -0.006690139 -0.002896250 0.005566068 -0.000698271 -0.000670872 -0.003905091 0.004475264 0.005760280 -0.000278092 -0.000790247 0.003749227 0.003081973 0.005856596 -0.020083101 0.001071603 0.001900362 0.006846460 -0.000029346 -0.004471868 0.002303428 0.004962727 -0.002043229 -0.005617840 0.000053336 0.000584592 0.001332569 0.000147182 0.004912750 0.172592212 0.027631832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1201.22534502091 -1201.22539463736 -0.000049616451 -1201.22538514755 0.000009489817 -1201.22539590104 -0.000010753490 -1201.22539615832 -0.000000257281 -1201.22539620073 -0.000000042416 -1201.22539623751 -0.000000036781 -1201.22539623908 -0.000000001568 -1201.22539623916 -0.000000000074 -1201.22539623918 -0.000000000023 -1201.22539624 10 1.196235501237e+03 -5.690004670111e+03 1.856909492578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 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 V V -88.298687 -18.770263 -18.769432 -18.744073 -14.040241 -14.010390 -9.958419 -9.958176 -9.954997 -9.949614 -9.939359 -9.923077 -9.921308 -9.917231 -9.914654 -9.911611 -9.901968 -9.895017 -7.890052 -5.909994 -5.907810 -5.907527 -0.977494 -0.924168 -0.885904 -0.852730 -0.841731 -0.778748 -0.720271 -0.714586 -0.692628 -0.687163 -0.642943 -0.631441 -0.598176 -0.574607 -0.562133 -0.535912 -0.526784 -0.485610 -0.471540 -0.460298 -0.446146 -0.443176 -0.433362 -0.429482 -0.421242 -0.419534 -0.406712 -0.404130 -0.395496 -0.391923 -0.383881 -0.381262 -0.360711 -0.350981 -0.349134 -0.343867 -0.332070 -0.324097 -0.318442 -0.314782 -0.308463 -0.278292 -0.270973 -0.260114 -0.247417 -0.243396 -0.243135 -0.237801 -0.215584 -0.208479 -0.196406 -0.110889 -0.052022 -0.049523 -0.027369 -0.019095 0.019577 0.042745 0.056467 0.075040 0.080947 0.084691 0.084808 0.086208 0.093638 0.096510 0.105752 0.109503 0.125804 0.130977 0.137850 0.141510 0.145785 0.150596 0.158246 0.160192 0.160550 0.162793 0.168847 0.174822 0.181839 0.191028 0.199393 0.202110 0.210332 0.214519 0.224322 0.226246 0.229624 0.237161 0.244977 0.268863 0.272705 0.280974 0.286483 0.293192 0.309900 0.313031 0.321256 0.324488 0.329672 0.339455 0.350749 0.356238 0.358776 0.362718 0.377959 0.386256 0.391824 0.395568 0.403463 0.408978 0.417531 0.422857 0.425349 0.436302 0.452994 0.456703 0.465441 0.467678 0.472211 0.504369 0.513760 0.527694 0.537109 0.559887 0.590157 0.609745 0.613953 0.627830 0.634075 0.640994 0.651315 0.659369 0.675701 0.699647 0.705450 0.717475 0.733072 0.736416 0.754022 0.778889 0.801491 0.816081 0.823279 0.831933 0.856536 0.870143 0.895929 0.906583 0.920180 0.935947 0.943684 0.952309 0.954922 0.972715 0.994395 0.998253 1.014707 1.032950 1.035534 1.040094 1.047534 1.064393 1.070922 1.079872 1.088533 1.103058 1.118834 1.129947 1.146642 1.178286 1.213052 1.235592 1.250838 1.288271 1.323461 1.348358 1.370524 1.429797 1.472668 1.504034 1.537128 1.755796 5.060251 5.066936 5.078647 7.270010 22.307853 22.480989 22.503961 22.522595 22.568676 22.572320 22.609462 22.620443 22.630738 22.647379 22.708937 22.773157 31.485681 31.494211 41.403920 41.430766 41.550491 191.489972 121.098256 29.119220 29.118991 29.117949 22.046623 22.049320 15.956482 15.958932 15.954277 15.961414 15.957935 15.954582 15.954738 15.954634 15.954368 15.954509 15.956556 15.956712 18.406597 17.468573 17.475488 17.476689 2.591614 2.402878 2.858826 1.893638 1.818127 1.596386 1.589811 1.741688 1.618842 1.617413 1.599175 1.455540 2.343789 1.635416 1.580495 1.347198 1.562729 1.312603 1.561634 1.242656 1.269690 1.363170 1.855441 1.375581 1.382262 1.282536 1.315792 1.203723 1.459490 1.457869 2.178552 1.235514 1.127787 1.162856 1.146358 1.155847 1.361882 1.467395 1.211236 1.411031 1.320200 1.779419 1.839514 2.006117 2.210242 2.200371 2.112137 1.429846 2.101721 1.693928 1.776941 2.858152 2.370246 1.857461 1.957281 2.656620 2.784449 1.283384 1.278509 1.510750 1.223748 1.132935 1.241140 1.376861 1.321335 1.271862 1.147776 1.286183 1.547252 1.132160 1.349239 1.182898 1.283743 1.155870 1.349955 1.298320 1.124240 1.102289 1.373215 1.213874 1.688063 1.416159 1.337507 1.303702 1.373839 1.554329 1.531264 1.393495 1.343966 1.345556 1.558457 1.406820 1.785830 1.647247 1.484525 1.503216 1.718699 1.335892 1.805297 1.580153 1.596357 1.556817 1.683711 1.681194 1.640075 2.168755 1.825448 2.257148 2.022107 1.855653 2.054172 1.834009 2.358440 2.093364 2.065877 1.980728 2.162257 2.443775 2.136226 1.970857 2.014641 2.441257 1.834451 2.429728 2.293446 2.537888 2.177828 2.682960 3.094494 2.339959 2.509438 2.329191 2.195621 2.405715 2.419694 2.221176 2.344796 2.327246 2.479947 2.467246 2.545130 2.462912 2.682669 2.708678 2.689042 2.881439 3.013133 2.738923 2.817187 2.881115 3.001845 2.754166 2.801606 3.081373 2.769714 2.907853 3.009909 2.963306 2.924062 2.826332 2.738434 2.966794 2.848176 2.707027 2.641398 2.617302 2.741407 3.055021 2.675318 2.661677 2.706996 2.761388 2.651891 2.690742 2.743404 2.893263 3.420894 3.388177 3.580983 4.359601 3.108050 3.549116 4.385538 4.934738 13.868831 13.829116 13.868149 29.674162 57.409140 57.412517 57.395185 57.415218 57.404607 57.406418 57.388409 57.396704 57.380816 57.385438 57.398031 57.382524 80.071985 80.069012 105.858073 105.855203 105.847389 495.244072 1.196235501237D+03 PT5717.400S 2017-04-14T06:02:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O O N N 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 H H 1.184028 -0.435373 -0.557338 -0.547651 -0.288759 -0.707827 -0.301543 -0.431450 -0.027307 0.625782 -0.501660 -0.372098 -0.727705 -0.721593 0.442923 -0.328023 -0.418241 -0.805418 0.197845 0.209117 0.245773 0.193737 0.244405 0.247237 0.252807 0.219617 0.235655 0.224626 0.206562 0.213691 0.229998 0.267322 0.229663 0.352038 0.325008 0.295300 0.276632 0.252223 0.00000 -14.01039 -9.95842 -9.95818 -9.95500 -9.94961 -9.93936 -9.92308 -9.92131 -9.91723 -9.91465 -9.91161 -9.90197 -9.89502 -7.89005 -5.90999 -5.90781 -5.90753 -0.97749 -0.92417 -0.88590 -0.85273 -0.84173 -0.77875 -0.72027 -0.71459 -0.69263 -0.68716 -0.64294 -0.63144 -0.59818 -0.57461 -0.56213 -0.53591 -0.52678 -0.48561 -0.47154 -0.46030 -0.44615 -0.44318 -0.43336 -0.42948 -0.42124 -0.41953 -0.40671 -0.40413 -0.39550 -0.39192 -0.38388 -0.38126 -0.36071 -0.35098 -0.34913 -0.34387 -0.33207 -0.32410 -0.31844 -0.31478 -0.30846 -0.27829 -0.27097 -0.26011 -0.24742 -0.24340 -0.24313 -0.23780 -0.21558 -0.20848 -0.19641 -0.11089 -0.05202 -0.04952 -0.02737 -0.01910 0.01958 0.04275 0.05647 0.07504 0.08095 0.08469 0.08481 0.08621 0.09364 0.09651 0.10575 0.10950 0.12580 0.13098 0.13785 0.14151 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74108 1.22731 0.97817 1.00541 1.15841 0.55671 1.79694 1.79632 1.79671 0.20900 0.21027 0.20860 0.69942 0.68104 0.70047 0.38362 0.51993 0.32420 1.13234 0.85946 0.94182 0.92703 1.05746 1.30446 1.07847 0.28353 0.51323 0.37809 1.13288 0.85890 0.98045 1.01981 0.91002 1.22392 1.12221 0.32674 0.51075 0.45852 1.13287 0.85891 0.97978 1.02066 1.21553 1.23032 0.81412 0.49650 0.50187 0.27720 1.15936 0.83104 0.82566 0.78496 0.91392 0.98593 1.14090 0.11605 0.23691 0.39899 1.15971 0.83047 0.85442 0.91076 0.97627 0.94515 1.01520 0.19231 0.41391 0.26120 1.17441 0.81401 0.73737 0.61619 0.86718 0.90512 0.78434 0.08281 0.13658 0.06458 1.17435 0.81420 0.73355 0.63207 0.78061 0.90796 0.93677 0.04693 0.12557 0.28181 1.17442 0.81422 0.73593 0.53248 0.85619 0.80851 0.89898 0.03539 0.06519 0.11476 1.17440 0.81394 0.75695 0.41827 0.90229 0.76162 0.91895 -0.15506 0.20837 -0.23987 1.17438 0.81404 0.74975 0.55883 0.91895 0.76688 0.93088 0.07378 0.25285 0.16347 1.17439 0.81402 0.75269 0.56293 0.92504 0.74762 0.93901 0.07813 0.22389 0.16506 1.17427 0.81433 0.72776 0.67489 0.92217 0.91625 0.86654 0.22488 0.21093 0.12773 1.17425 0.81431 0.72496 0.69724 0.86613 0.92415 0.91876 0.13345 0.24310 0.21230 1.17439 0.81409 0.76109 0.36956 0.81666 0.81241 0.94289 -0.12748 0.20766 -0.12128 1.17439 0.81402 0.75386 0.55301 0.93496 0.75244 0.92418 0.10762 0.22104 0.11134 1.17438 0.81405 0.74953 0.54891 0.91724 0.77741 0.91848 0.08734 0.26052 0.13208 1.17432 0.81425 0.73535 0.79643 0.91128 0.81552 0.95322 0.18266 0.16723 0.20284 0.51497 0.28045 0.51442 0.26131 0.51404 0.25384 0.51652 0.28230 0.50371 0.22117 0.51542 0.24986 0.50884 0.19853 0.50975 0.27866 0.50860 0.27246 0.51218 0.26723 0.51080 0.27761 0.50948 0.26720 0.50800 0.26726 0.50833 0.20166 0.51413 0.25968 0.46100 0.17450 0.49168 0.21440 0.50063 0.20505 0.50054 0.21729 0.50202 0.23267 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O O N N 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 H H 1.006373 -0.475909 -0.544192 -0.527748 -0.393722 -0.559382 -0.182588 -0.433817 -0.036069 0.440137 -0.403803 -0.382780 -0.659755 -0.708666 0.350013 -0.346855 -0.379943 -0.753090 0.204581 0.224276 0.232121 0.201179 0.275121 0.234721 0.292631 0.211596 0.218942 0.220582 0.211589 0.223319 0.224745 0.290009 0.226186 0.364493 0.293916 0.294316 0.282166 0.265307 0.00000 -3.08322442e+00 1.41663328e+00 1.47819689e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.8368 3.6007 0.3757 8.6326 -143.6619 -114.7984 -114.8299 -1.6075 19.9304 6.0861 -19.2319 9.6317 9.6002 -1.6075 19.9304 6.0861 -473.8939 -6.2651 -3.0630 -8.8794 0.8315 7.5899 -35.9832 -23.2775 -14.2883 -8.0630 -11528.6470 -1088.4440 -711.0759 -283.1498 88.6785 19.5529 44.2416 23.6390 43.7191 -1756.0477 -1817.3125 -318.3180 29.5611 -8.2679 -40.4067 0 -1201.2253962 7.88E-9 4.036E-5 -14.2984165,7.1609065,7.13751,-1.195113,14.8177596,4.5248817 C01 [X(C12H20N2O3S1)] -3.0832244 1.4166333 0.1478197 @ -0.000099589 -0.000006585 -0.000117009 -0.000062019 -0.000051405 0.000105191 0.000130451 0.000009882 0.000082690 0.000014468 0.000009370 -0.000013738 -0.000034690 0.000016919 -0.000019160 -0.000149309 -0.000010892 0.000030511 0.000036039 0.000084585 -0.000195971 0.000038928 -0.000036981 0.000074050 0.000006758 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-0.000005092 0.000003721 0.000005718 0.000004445 -0.000002144 0.000001642 0.000002568 -0.000008651 -0.000002844 252.20499999999987 AuxInfo=1/0/N:13,14,18,11,12,16,17,8,9,10,15,7,5,6,2,3,4,1/E:(1,2)(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,16.1,17.1/rA:38SOO1O1NNCCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s2;s5s7;s5;s7;s10;s10;s9;s9;s6;s11s15;s12s15;s1;s7;s8;s8;s9;s5;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s2;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000005253 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H20N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.20499999999987 0 1 AuxInfo=1/0/N:13,14,18,11,12,16,17,8,9,10,15,7,5,6,2,3,4,1/E:(1,2)(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,16.1,17.1/rA:38SOO1O1NNCCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s2;s5s7;s5;s7;s10;s10;s9;s9;s6;s11s15;s12s15;s1;s7;s8;s8;s9;s5;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s2;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7927.inp" -scrdir="/scratch/" chk=000005253-Freq.chk nprocshared=8 mem=21GB #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 000005253 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 32 16 16 16 14 14 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 1 1 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000198 0.000064 0.079769 0.027993 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.176776e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1435.6342395690 228 524 228 73 73 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.20499999999987 AuxInfo=1/0/N:13,14,18,11,12,16,17,8,9,10,15,7,5,6,2,3,4,1/E:(1,2)(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,16.1,17.1/rA:38SOO1O1NNCCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s2;s5s7;s5;s7;s10;s10;s9;s9;s6;s11s15;s12s15;s1;s7;s8;s8;s9;s5;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s2;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.730765 0.000000 1.623776 9.040463 0.000000 1.620297 8.002743 2.841810 0.000000 8.736067 2.668682 10.234133 8.659587 0.000000 1.937507 6.460325 2.827769 2.866343 7.935390 0.000000 6.905593 1.455835 8.340412 6.937133 2.468610 5.786994 0.000000 7.278039 2.435930 8.796960 7.177780 1.483414 6.531904 1.567590 0.000000 9.434914 3.815395 10.912733 9.401999 1.496890 8.838076 3.794484 2.546715 0.000000 5.450382 2.446328 6.850827 5.590912 3.813711 4.268342 1.518805 2.558626 4.962997 0.000000 4.725640 3.764340 6.219733 4.531196 4.634035 3.737898 2.547970 3.242356 5.775785 1.420430 0.000000 5.117603 2.776588 6.316882 5.666603 4.667556 3.768890 2.552464 3.551315 5.633349 1.416033 2.444311 0.000000 9.328564 3.817476 10.688479 9.549287 2.497448 8.719399 4.180823 3.198169 1.543685 5.128864 6.152677 5.410734 0.000000 10.932401 4.782275 12.423511 10.842136 2.466345 10.278446 4.915333 3.831598 1.541843 6.249872 7.057411 6.969184 2.543850 0.000000 2.872719 5.074054 4.099915 3.435971 6.531712 1.423522 4.364687 5.145604 7.482515 2.846059 2.447628 2.457819 7.420499 8.897638 0.000000 3.431160 4.899565 4.883612 3.305952 5.952952 2.450944 3.848596 4.518829 6.996581 2.462504 1.407065 2.835117 7.224941 8.349990 1.424203 0.000000 3.936421 4.182706 4.991797 4.734650 5.969187 2.487658 3.847317 4.733705 6.863787 2.452213 2.819467 1.409412 6.582993 8.263408 1.424044 2.459202 0.000000 1.929749 7.358018 2.888757 2.847958 8.066311 3.110073 6.638245 6.687485 8.489092 5.344525 4.927121 4.927551 8.207510 10.025179 3.412987 4.000248 3.968197 0.000000 7.411742 2.114817 8.861655 7.271321 2.822111 6.230214 1.115518 2.187458 4.293899 2.155858 2.750968 3.341423 4.951575 5.179078 4.845512 4.110019 4.531020 7.366037 0.000000 7.110840 3.399864 8.694583 6.770067 2.183430 6.541647 2.215907 1.110804 3.103474 2.903348 3.078452 4.103917 4.014359 4.276574 5.217036 4.335736 5.106011 6.613447 2.467965 0.000000 6.842333 2.777325 8.318223 6.891929 2.109310 6.246201 2.182060 1.104052 2.611157 2.695956 3.448885 3.341364 2.798488 4.106669 4.918428 4.509864 4.407617 6.005065 3.082661 1.789178 0.000000 9.186699 4.544650 10.695097 9.039468 2.153869 8.809319 4.218564 2.729844 1.115983 5.199275 5.791550 5.947233 2.171416 2.167898 7.510597 6.939191 7.052018 8.161596 4.717785 2.940169 2.646921 0.000000 9.306136 3.208848 10.838239 9.091434 1.029680 8.474726 2.875814 2.095614 2.099677 4.300878 4.952953 5.321195 3.364390 2.500381 7.067669 6.334185 6.621240 8.773365 2.823895 2.414611 2.965984 2.633320 0.000000 5.413247 4.147419 6.952561 4.909891 4.511899 4.611952 2.753638 3.203109 5.696795 2.184591 1.097285 3.440277 6.339071 6.860944 3.437655 2.163683 3.916644 5.654447 2.611728 2.719363 3.655771 5.631055 4.625552 0.000000 6.025021 2.359622 7.122511 6.690833 4.544868 4.668838 2.731838 3.713974 5.412453 2.159294 3.425913 1.093493 4.972462 6.672853 3.457461 3.928009 2.188220 5.666184 3.607813 4.502155 3.451357 5.889387 5.274168 4.331067 0.000000 9.979676 4.913017 11.310343 10.209725 3.456516 9.518738 5.249278 4.158896 2.188400 6.128223 7.092581 6.357371 1.105256 2.818083 8.272495 8.106676 7.447956 8.704011 6.019413 4.850686 3.663744 2.482193 4.229839 7.265987 5.916071 0.000000 9.815540 3.554757 11.125174 10.130398 2.778800 9.017141 4.280700 3.646862 2.185815 5.318426 6.495220 5.478974 1.105032 2.768865 7.699278 7.592218 6.724360 8.786387 5.004623 4.603631 3.405400 3.093463 3.566794 6.741780 4.859413 1.796016 0.000000 8.325908 3.532663 9.648486 8.634056 2.753796 7.763211 3.801471 2.911015 2.208102 4.464568 5.487081 4.594540 1.104492 3.516502 6.513498 6.430955 5.662688 7.157818 4.738109 3.756216 2.188295 2.559160 3.754495 5.813625 4.201208 1.785328 1.786412 0.000000 11.200249 5.239118 12.742485 10.954566 2.748394 10.573859 5.146976 4.044854 2.202964 6.514166 7.151716 7.412565 3.515691 1.107027 9.190290 8.484461 8.696576 10.401761 5.202446 4.238429 4.520721 2.509990 2.378681 6.787179 7.240708 3.816430 3.806042 4.380623 0.000000 11.559500 5.691488 13.028927 11.498573 3.434886 11.017466 5.867526 4.692928 2.188903 7.124240 7.932722 7.756773 2.773459 1.103845 9.667585 9.173326 9.006545 10.506576 6.217391 5.111102 4.779822 2.520483 3.570300 7.768151 7.421545 2.594978 3.077014 3.809408 1.785938 0.000000 11.326201 4.539031 12.779955 11.324169 2.707081 10.501526 4.952323 4.173948 2.186729 6.365544 7.310037 6.995332 2.816272 1.105681 9.098782 8.626842 8.351919 10.494018 5.165225 4.786883 4.524258 3.093495 2.697000 7.177807 6.570562 3.219859 2.586980 3.815945 1.794579 1.790340 0.000000 3.240582 5.886919 4.677625 2.663250 6.727120 2.655029 4.733237 5.285899 7.761555 3.459980 2.186499 3.928676 8.103963 9.087051 2.175562 1.094025 3.444950 4.148693 4.844446 4.908021 5.330114 7.601690 7.016316 2.509392 5.021384 8.954482 8.536947 7.332381 9.125108 9.907815 9.428349 0.000000 4.139469 4.806543 4.883973 5.239486 6.743675 2.729229 4.727565 5.600640 7.537597 3.446154 3.917551 2.177015 7.058534 8.934879 2.186661 3.453841 1.098094 4.092212 5.466505 6.071247 5.166625 7.771051 7.462544 5.014699 2.528159 7.864402 7.123549 6.097373 9.461240 9.621103 8.969755 4.349822 0.000000 8.491943 1.012187 9.846768 8.697996 1.958834 7.340127 1.943246 2.294656 3.004885 3.224079 4.454552 3.667719 3.092504 3.827728 5.939033 5.675762 5.074155 7.976306 2.479366 3.322350 2.700845 3.871464 2.521412 4.679136 3.215997 4.187171 2.761438 3.072465 4.334455 4.740793 3.530939 6.623792 5.689191 0.000000 2.406955 6.786919 2.756857 3.673336 8.468347 1.035992 6.312544 7.123078 9.329925 4.812089 4.526258 4.030336 9.057898 10.775973 2.088563 3.354623 2.634339 3.386679 6.828540 7.260400 6.765305 9.367587 9.070338 5.479339 4.758355 9.837486 9.280290 8.069470 11.154324 11.488882 10.938194 3.673044 2.440051 7.694021 0.000000 2.452784 8.258343 3.170863 2.990891 8.719949 4.023539 7.465259 7.353656 9.040881 6.236878 5.713887 5.939792 8.803556 10.565301 4.402826 4.805270 5.041955 1.098764 8.170034 7.172124 6.651705 8.595048 9.406738 6.313535 6.683816 9.210138 9.471651 7.774586 10.903535 10.983838 11.119823 4.779387 5.189805 8.814594 4.336277 0.000000 2.477976 6.432658 3.772396 3.034895 6.992299 3.181757 5.658899 5.614736 7.416197 4.450411 4.080495 4.183603 7.200732 8.948295 3.007621 3.378437 3.467157 1.098477 6.406860 5.533422 4.932497 7.082818 7.694745 4.778593 4.941499 7.725709 7.809692 6.175464 9.307770 9.445691 9.433441 3.674336 3.813461 6.998520 3.635119 1.826517 0.000000 2.477358 7.476838 2.963599 3.752607 8.403664 3.310442 6.955535 7.090992 8.781803 5.660683 5.475079 4.977482 8.315692 10.322502 3.690888 4.580449 3.935508 1.098399 7.765729 7.175747 6.334364 8.544467 9.183938 6.324038 5.560203 8.786663 8.809851 7.228201 10.799004 10.772502 10.720652 4.887787 3.764062 8.118605 3.248636 1.827065 1.833854 0.000000 C12H20N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.20499999999987 AuxInfo=1/0/N:13,14,18,11,12,16,17,8,9,10,15,7,5,6,2,3,4,1/E:(1,2)(4,5)(6,7)(16,17)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,16.1,17.1/rA:38SOO1O1NNCCCC3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;s1;s2;s5s7;s5;s7;s10;s10;s9;s9;s6;s11s15;s12s15;s1;s7;s8;s8;s9;s5;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s2;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8527093 0.1241979 0.1199343 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= 11628 NPrTT= 57728 LenC2= 9705 LenP2D= 30354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.80D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 214 215 215 215 215 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1200.50967441179 -1199.84477749637 0.664896915421 -1200.71668473421 -0.871907237847 -1201.04904477324 -0.332360039031 -1201.12435671120 -0.075311937961 -1201.20796693458 -0.083610223372 -1201.21845415622 -0.010487221643 -1201.22449040170 -0.006036245482 -1201.22518025034 -0.000689848639 -1201.22526443939 -0.000084189054 -1201.22527118014 -0.000006740748 -1201.22529667171 -0.000025491572 -1201.22529654334 0.000000128378 -1201.22529688323 -0.000000339892 -1201.22529696367 -0.000000080443 -1201.22529705784 -0.000000094172 -1201.22529706148 -0.000000003637 -1201.22529706273 -0.000000001253 -1201.22529706282 -0.000000000085 -1201.22529706280 0.000000000021 -1201.22529706 20 1.196236079953e+03 -5.690005807238e+03 1.856910190653e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957201. IVT= 178150 IEndB= 178150 NGot= 2818572288 MDV= 2477619468 LenX= 2477619468 LenY= 2477567043 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790273. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 7.36D+02 1.71D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 2.95D+02 3.87D+00. 114 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 1.34D+00 1.69D-01. 114 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 5.18D-04 2.20D-03. 71 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.49D-07 1.04D-04. 5 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 2.28D-11 7.69D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 4.11D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 535 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.453 -21.348 146.850 7.859 1.150 163.865 517.222 -61.605 264.268 26.626 19.788 373.215 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1989.300S 2017-04-14T06:06:27.000+02:00 -88.29868 -18.77025 -18.76943 -18.74406 -14.04023 -14.01037 -9.95841 -9.95817 -9.95499 -9.94961 -9.93936 -9.92306 -9.92130 -9.91721 -9.91464 -9.91159 -9.90197 -9.89501 -7.89005 -5.90999 -5.90780 -5.90752 -0.97749 -0.92416 -0.88590 -0.85272 -0.84173 -0.77874 -0.72027 -0.71458 -0.69263 -0.68716 -0.64294 -0.63144 -0.59817 -0.57460 -0.56213 -0.53591 -0.52678 -0.48560 -0.47153 -0.46030 -0.44614 -0.44318 -0.43336 -0.42948 -0.42124 -0.41953 -0.40671 -0.40413 -0.39549 -0.39192 -0.38388 -0.38126 -0.36071 -0.35098 -0.34913 -0.34386 -0.33207 -0.32409 -0.31844 -0.31477 -0.30846 -0.27828 -0.27096 -0.26011 -0.24741 -0.24339 -0.24313 -0.23779 -0.21558 -0.20847 -0.19640 -0.11088 -0.05201 -0.04951 -0.02737 -0.01909 0.01958 0.04276 0.05648 0.07504 0.08096 0.08469 0.08482 0.08621 0.09364 0.09652 0.10576 0.10951 0.12581 0.13102 0.13786 0.14152 0.14579 0.15060 0.15825 0.16019 0.16055 0.16279 0.16885 0.17483 0.18185 0.19106 0.19940 0.20212 0.21035 0.21453 0.22434 0.22625 0.22964 0.23717 0.24499 0.26887 0.27272 0.28099 0.28651 0.29324 0.30992 0.31306 0.32126 0.32450 0.32971 0.33948 0.35077 0.35628 0.35878 0.36272 0.37799 0.38628 0.39186 0.39557 0.40349 0.40909 0.41756 0.42286 0.42547 0.43633 0.45302 0.45671 0.46546 0.46771 0.47222 0.50439 0.51376 0.52770 0.53715 0.55991 0.59017 0.60975 0.61397 0.62785 0.63408 0.64100 0.65134 0.65939 0.67570 0.69965 0.70549 0.71749 0.73309 0.73643 0.75402 0.77891 0.80149 0.81609 0.82329 0.83195 0.85653 0.87014 0.89593 0.90659 0.92018 0.93594 0.94369 0.95231 0.95492 0.97272 0.99441 0.99826 1.01471 1.03295 1.03554 1.04010 1.04755 1.06439 1.07093 1.07987 1.08855 1.10308 1.11884 1.12994 1.14666 1.17831 1.21307 1.23560 1.25084 1.28827 1.32346 1.34837 1.37054 1.42978 1.47268 1.50404 1.53711 1.75580 5.06027 5.06694 5.07865 7.27001 22.30787 22.48099 22.50396 22.52260 22.56869 22.57233 22.60947 22.62045 22.63074 22.64739 22.70896 22.77318 31.48570 31.49422 41.40393 41.43077 41.55051 191.48998 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 S O O O N N 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 H H 1.006296 -0.475955 -0.544194 -0.527723 -0.393805 -0.559346 -0.182571 -0.433755 -0.035789 0.440407 -0.403820 -0.382862 -0.659887 -0.708707 0.350051 -0.346989 -0.380005 -0.752956 0.204606 0.224245 0.232115 0.201105 0.275122 0.234667 0.292629 0.211617 0.218959 0.220578 0.211581 0.223309 0.224750 0.290042 0.226207 0.364477 0.293907 0.294286 0.282129 0.265279 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 O N N C C C C C C C C C C C C 1.006296 -0.111477 -0.544194 -0.527723 -0.118683 -0.265439 0.022035 0.022605 0.165316 0.440407 -0.169152 -0.090233 -0.008734 -0.049067 0.350051 -0.056947 -0.153799 0.088738 0.00000 3.06028915e+00 1.39797176e+00 -4.65199518e-01 2.90453146e+02 -2.13476977e+01 1.46849982e+02 7.85943495e+00 1.14987959e+00 1.63865496e+02 -11.1188 -5.8046 -4.6562 -0.0015 -0.0014 0.0014 14.6993 21.0911 28.9720 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3424 20.8176 28.9443 39.8966 57.2364 58.9946 73.1468 117.1783 139.9939 146.3950 155.9737 192.9795 196.9919 206.7183 221.7112 242.9584 247.8040 255.4132 303.7352 327.8749 355.5561 373.7239 381.8000 388.1594 408.6885 420.8102 434.5335 478.4182 518.5843 539.6562 548.2608 589.7809 630.5744 655.1934 723.4278 766.0747 783.7746 794.8592 815.9291 819.5708 826.8650 841.5733 852.3855 882.5980 899.7493 916.7354 938.2519 952.7666 956.9538 963.9758 982.6216 1006.4389 1014.6493 1025.7011 1049.2655 1080.1715 1109.7086 1128.5630 1146.3144 1173.2923 1178.7384 1207.2044 1221.4411 1228.4397 1238.7471 1260.7475 1286.5481 1288.6616 1302.2477 1321.0425 1332.7503 1350.0395 1378.8291 1388.4456 1393.5823 1397.8394 1406.7992 1415.8811 1418.2848 1444.0260 1455.1260 1466.0583 1474.8131 1479.4977 1488.5434 1493.1606 1571.2183 1611.2026 2898.6868 2900.5804 2953.7025 2976.3354 2983.5071 3030.1924 3063.2999 3068.8659 3081.4801 3084.8110 3092.6562 3116.1251 3121.0102 3171.2887 3173.9099 3181.2021 3184.8513 3208.3540 3394.5036 3434.9198 4.0970 5.0396 4.3285 2.8829 4.7677 3.5059 4.7645 3.4983 2.9254 1.2124 9.1894 4.6071 3.1881 1.4744 2.3198 3.3137 1.2330 4.4620 3.5410 6.8563 3.1683 5.6931 5.7627 3.2404 2.8982 2.3899 2.3020 2.9315 3.3831 2.8929 8.1523 3.3902 6.2665 1.4088 3.2672 2.0656 1.8505 1.3280 2.9295 6.5439 2.8193 1.2969 1.9277 2.7567 2.1468 1.1978 1.7649 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