Gaussian 09 GINC-KIMIK2160 CBGUSER 000001908 EM64L-G09RevD.01 11-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 324.2278999999998 0 1 AuxInfo=1/0/N:17,20,18,19,22,23,15,21,11,13,12,14,16,8,10,7,9,2,3,4,5,6,1/E:(3,4)(5,6)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,21.1,22.1/rA:35SO1O1OO1O1NNNN2C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s1;;;;;s8;s7s10s11;s8s10;s2s9s11;s13;s3s7s9;s7;s15;s15;s9;s1;s18s21;s19s21;s8;s17;s17;s17;s18;s19;s20;s20;s20;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29031.inp" -scrdir="/scratch/" chk=000001908.chk nprocshared=12 mem=21GB #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 000001908 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 32 16 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 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 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 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 11 11 13 15 15 17 17 17 18 18 19 19 20 20 20 21 21 22 23 4 5 6 21 14 16 35 12 16 17 11 13 24 14 16 20 12 13 12 14 15 18 19 25 26 27 22 28 23 29 30 31 32 22 23 33 34 1.635 1.4557 1.4547 1.746 1.2277 1.2363 0.9861 1.3882 1.4175 1.4577 1.3655 1.371 1.0117 1.4203 1.4417 1.459 1.3691 1.3171 1.3682 1.427 1.4431 1.3942 1.3944 1.0929 1.0944 1.0943 1.395 1.0874 1.3949 1.0871 1.0922 1.0947 1.0948 1.3948 1.3948 1.0863 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 1 12 12 16 11 11 13 14 14 16 12 8 8 12 7 7 10 8 8 10 2 2 9 13 13 18 3 3 7 7 7 7 25 25 26 15 15 22 15 15 23 9 9 9 30 30 31 1 1 22 18 18 21 19 19 21 1 1 1 1 1 1 4 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 5 6 21 6 21 21 35 16 17 17 13 24 24 16 20 20 13 12 14 14 10 11 11 10 15 15 9 11 11 18 19 19 7 9 9 25 26 27 26 27 27 22 28 28 23 29 29 30 31 32 31 32 32 22 23 23 21 33 33 21 34 34 106.9469 108.0779 105.2287 120.6532 107.9959 106.9538 115.3823 119.5141 120.2439 120.242 106.9491 125.96 127.0846 126.7469 116.6262 116.6268 104.2497 105.055 130.3771 124.5679 126.4003 121.9059 111.6938 112.0523 121.9197 126.0281 125.3001 123.227 111.4729 119.9613 119.9627 120.076 122.4016 121.8062 115.7922 111.6762 108.9132 108.9227 108.8166 108.8268 109.6664 119.958 121.2215 118.8204 119.9643 121.8961 118.1332 112.8143 108.6091 108.5995 109.2741 109.2703 108.1664 120.0146 119.9848 120.0006 120.0036 118.7331 121.2621 119.9975 118.6903 121.3088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 21 4 4 5 5 6 6 16 16 17 17 12 12 17 17 12 12 12 16 16 16 13 13 24 24 11 11 24 24 16 16 20 20 14 14 20 20 14 14 14 16 16 16 13 13 12 12 8 8 14 14 8 8 12 12 8 8 10 10 13 13 19 19 13 13 18 18 15 15 28 28 15 15 29 29 1 1 23 23 1 1 22 22 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 4 4 21 21 21 21 21 21 12 12 12 12 16 16 16 16 17 17 17 17 17 17 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 20 20 20 20 20 20 12 12 13 13 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 35 35 35 22 23 22 23 22 23 10 11 10 11 3 9 3 9 25 26 27 25 26 27 12 14 12 14 10 15 10 15 2 11 2 11 3 7 3 7 30 31 32 30 31 32 7 11 8 15 7 10 7 10 2 9 2 9 18 19 18 19 22 28 22 28 23 29 23 29 21 33 21 33 21 34 21 34 18 33 18 33 19 34 19 34 -52.8664 175.8239 61.8219 -89.9989 90.0124 23.959 -156.0297 155.2168 -24.7719 179.998 0.0378 -0.0118 -179.972 179.9827 -0.0678 -0.0075 179.942 -179.9757 59.8204 -59.7529 0.0144 -120.1895 120.2373 0.0149 179.9422 179.1539 -0.9187 -0.0072 -179.9855 -179.1337 0.888 179.9899 -0.0077 -0.0174 179.9849 -179.995 0.0552 0.0123 -179.9375 -0.0409 -121.3396 121.2463 179.9525 58.6538 -58.7604 -179.95 0.0137 -0.0037 179.9735 179.9475 -0.0181 0.0147 -179.9508 0.0587 -179.9436 179.9735 -0.0288 -150.0088 29.9844 30.0161 -149.9907 -179.9946 0.0903 0.0122 -179.9028 179.999 0.9429 -0.0079 -179.064 -0.0095 179.6089 179.9076 -0.474 0.0008 -179.3396 179.0921 -0.2483 -179.9863 0.4051 0.0024 -179.6062 179.9907 -0.6866 0.002 179.3247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 210 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 35 35 35 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= 13861 NPrTT= 71394 LenC2= 10918 LenP2D= 34589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.26D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00277 0.00343 0.00910 0.00924 0.01170 0.01273 0.01394 0.01619 0.01670 0.01754 0.01971 0.01989 0.02037 0.02069 0.02119 0.02154 0.02159 0.02160 0.02165 0.02171 0.02194 0.02705 0.03852 0.04406 0.04874 0.07564 0.07775 0.07792 0.07811 0.08989 0.10898 0.12939 0.14305 0.15854 0.15924 0.15999 0.16000 0.16003 0.16004 0.16017 0.16049 0.16083 0.16241 0.17657 0.18482 0.21251 0.22035 0.22734 0.23666 0.24099 0.24629 0.24903 0.24972 0.24999 0.25005 0.25014 0.25046 0.25095 0.25314 0.25674 0.27093 0.27387 0.30236 0.34272 0.34297 0.34312 0.34421 0.34506 0.34890 0.35125 0.35178 0.35243 0.35350 0.36255 0.37186 0.37705 0.39683 0.40199 0.41412 0.42330 0.42388 0.42568 0.44015 0.45750 0.45927 0.46525 0.46644 0.46735 0.47122 0.47819 0.50265 0.51170 0.51928 0.59986 0.64349 0.85360 0.90153 0.92194 RFO step: Lambda=-4.14798428D-08. 1 2 0.00114310 0.00000076 0.00000050 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 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 3.51300 3.05687 3.05718 3.53272 2.39767 2.38408 1.89292 2.61568 2.68219 2.79007 2.63092 2.63203 1.92681 2.71476 2.69923 2.80072 2.61271 2.59208 2.65530 2.72147 2.76648 2.69077 2.69002 2.07757 2.08391 2.08406 2.65789 2.06630 2.66095 2.07048 2.07815 2.08233 2.08261 2.65523 2.65310 2.06768 2.06765 1.89526 1.89693 1.66545 2.10817 1.92506 1.92065 1.87923 2.08817 2.10616 2.08885 1.87914 2.16435 2.23968 2.21653 2.05502 2.01163 1.82960 1.83541 2.27942 2.16836 2.21909 2.11830 1.94580 1.93483 2.18385 2.16451 2.14842 2.19884 1.93593 2.06240 2.13416 2.08661 2.13020 2.11391 2.03907 1.87782 1.92048 1.92108 1.92309 1.92225 1.89921 2.10496 2.06707 2.11116 2.10427 2.11543 2.06348 1.87378 1.91986 1.92096 1.93034 1.92915 1.89002 2.06440 2.05757 2.16113 2.05470 2.12166 2.10673 2.05467 2.12335 2.10505 1.13687 -1.18699 3.11872 -1.56252 1.59268 0.39435 -2.73363 2.76308 -0.36490 3.14116 -0.00047 -0.00158 3.13998 3.14040 -0.00198 -0.00006 3.14074 3.13448 1.03903 -1.05392 -0.00826 -2.10371 2.08653 -0.00018 3.13913 -3.13656 0.00274 0.00001 -3.13949 3.13610 -0.00340 3.14114 -0.00118 -0.00021 3.14066 -3.13943 0.00294 0.00193 -3.13889 -0.01051 -2.11194 2.09011 3.13130 1.02987 -1.05127 3.14128 -0.00029 0.00017 3.13969 -3.14127 0.00029 0.00242 -3.13920 0.00037 -3.14047 3.13929 -0.00155 3.12392 -0.02381 -0.01531 3.12014 -3.13785 0.00019 0.00971 -3.13544 3.13826 -0.00292 -0.00955 3.13245 -0.00487 -3.13163 3.14037 0.01361 0.00457 3.13007 -3.13742 -0.01192 -3.12731 -0.00042 -0.00020 3.12670 3.12751 0.00184 0.00035 -3.12533 -0.00009 -0.00003 0.00006 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00002 0.00002 0.00007 -0.00007 -0.00007 -0.00002 0.00003 0.00002 -0.00010 0.00005 0.00002 0.00000 0.00002 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-0.00032 -0.00035 0.00009 0.00015 -0.00003 0.00004 -0.00009 0.00005 0.00004 0.00017 -0.00010 -0.00004 -0.00004 0.00002 0.00002 0.00002 -0.00004 -0.00004 0.00004 0.00007 0.00001 0.00009 0.00012 0.00006 -0.00003 0.00001 0.00004 -0.00009 -0.00002 -0.00007 -0.00008 -0.00012 0.00006 0.00000 0.00014 0.00007 -0.00134 -0.00138 -0.00119 -0.00123 0.00009 0.00007 0.00013 0.00011 -0.00009 -0.00030 -0.00013 -0.00035 -0.00002 0.00002 -0.00001 0.00004 0.00003 -0.00001 0.00024 0.00020 -0.00002 -0.00006 -0.00009 -0.00013 0.00001 0.00005 0.00008 0.00012 3.51253 3.05685 3.05723 3.53275 2.39762 2.38402 1.89290 2.61570 2.68220 2.78998 2.63095 2.63206 1.92683 2.71479 2.69933 2.80063 2.61268 2.59207 2.65531 2.72151 2.76646 2.69079 2.69001 2.07758 2.08392 2.08409 2.65789 2.06631 2.66099 2.07049 2.07817 2.08235 2.08263 2.65525 2.65310 2.06769 2.06766 1.89550 1.89665 1.66549 2.10821 1.92489 1.92078 1.87943 2.08817 2.10616 2.08886 1.87907 2.16436 2.23974 2.21655 2.05506 2.01157 1.82955 1.83541 2.27934 2.16843 2.21906 2.11828 1.94584 1.93490 2.18378 2.16450 2.14842 2.19890 1.93587 2.06241 2.13416 2.08659 2.13026 2.11385 2.03907 1.87785 1.92053 1.92117 1.92305 1.92218 1.89916 2.10497 2.06710 2.11111 2.10426 2.11547 2.06345 1.87379 1.91994 1.92103 1.93028 1.92909 1.88999 2.06438 2.05764 2.16108 2.05473 2.12162 2.10674 2.05470 2.12325 2.10511 1.13839 -1.18549 3.12013 -1.56341 1.59186 0.39370 -2.73422 2.76246 -0.36546 3.14126 -0.00042 -0.00152 3.13999 3.14038 -0.00200 -0.00004 3.14076 3.13420 1.03875 -1.05423 -0.00858 -2.10403 2.08618 -0.00009 3.13928 -3.13659 0.00278 -0.00008 -3.13944 3.13614 -0.00323 3.14104 -0.00122 -0.00025 3.14068 -3.13941 0.00296 0.00188 -3.13893 -0.01047 -2.11187 2.09012 3.13139 1.02999 -1.05121 3.14125 -0.00027 0.00021 3.13961 -3.14130 0.00023 0.00234 -3.13932 0.00043 -3.14047 3.13943 -0.00148 3.12258 -0.02520 -0.01650 3.11891 -3.13776 0.00026 0.00984 -3.13532 3.13818 -0.00322 -0.00969 3.13210 -0.00490 -3.13161 3.14036 0.01365 0.00460 3.13006 -3.13718 -0.01172 -3.12732 -0.00048 -0.00028 3.12657 3.12752 0.00188 0.00043 -3.12521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000011 0.007342 0.001143 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.006443e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 11 11 13 15 15 17 17 17 18 18 19 19 20 20 20 21 21 22 23 4 5 6 21 14 16 35 12 16 17 11 13 24 14 16 20 12 13 12 14 15 18 19 25 26 27 22 28 23 29 30 31 32 22 23 33 34 1.859 1.6176 1.6178 1.8694 1.2688 1.2616 1.0017 1.3842 1.4194 1.4764 1.3922 1.3928 1.0196 1.4366 1.4284 1.4821 1.3826 1.3717 1.4051 1.4401 1.464 1.4239 1.4235 1.0994 1.1028 1.1028 1.4065 1.0934 1.4081 1.0957 1.0997 1.1019 1.1021 1.4051 1.404 1.0942 1.0942 -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 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 4 4 4 5 5 6 1 12 12 16 11 11 13 14 14 16 12 8 8 12 7 7 10 8 8 10 2 2 9 13 13 18 3 3 7 7 7 7 25 25 26 15 15 22 15 15 23 9 9 9 30 30 31 1 1 22 18 18 21 19 19 21 1 1 1 1 1 1 4 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 5 6 21 6 21 21 35 16 17 17 13 24 24 16 20 20 13 12 14 14 10 11 11 10 15 15 9 11 11 18 19 19 7 9 9 25 26 27 26 27 27 22 28 28 23 29 29 30 31 32 31 32 32 22 23 23 21 33 33 21 34 34 108.5906 108.6861 95.4231 120.7894 110.2978 110.045 107.6718 119.6435 120.6741 119.6824 107.6669 124.0083 128.324 126.9979 117.7441 115.258 104.8285 105.161 130.601 124.2379 127.1444 121.3695 111.4861 110.8575 125.1253 124.0171 123.0953 125.984 110.9206 118.167 122.2784 119.5537 122.0516 121.1181 116.8302 107.5913 110.0352 110.0699 110.1849 110.1369 108.8167 120.6051 118.4343 120.9603 120.5658 121.2052 118.2289 107.36 110.0 110.0628 110.6004 110.532 108.2903 118.2816 117.8899 123.8236 117.7257 121.5621 120.7067 117.7236 121.6593 120.6106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 21 4 4 5 5 6 6 16 16 17 17 12 12 17 17 12 12 12 16 16 16 13 13 24 24 11 11 24 24 16 16 20 20 14 14 20 20 14 14 14 16 16 16 13 13 12 12 8 8 14 14 8 8 12 12 8 8 10 10 13 13 19 19 13 13 18 18 15 15 28 28 15 15 29 29 1 1 23 23 1 1 22 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 4 4 21 21 21 21 21 21 12 12 12 12 16 16 16 16 17 17 17 17 17 17 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 20 20 20 20 20 20 12 12 13 13 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 35 35 35 22 23 22 23 22 23 10 11 10 11 3 9 3 9 25 26 27 25 26 27 12 14 12 14 10 15 10 15 2 11 2 11 3 7 3 7 30 31 32 30 31 32 7 11 8 15 7 10 7 10 2 9 2 9 18 19 18 19 22 28 22 28 23 29 23 29 21 33 21 33 21 34 21 34 18 33 18 33 19 34 19 65.1378 -68.0094 178.6894 -89.5257 91.254 22.5946 -156.6256 158.3131 -20.9072 179.975 -0.0269 -0.0907 179.9075 179.9315 -0.1136 -0.0035 179.9514 179.5926 59.5321 -60.385 -0.4731 -120.5335 119.5494 -0.0102 179.8587 -179.7119 0.157 0.0005 -179.8795 179.6853 -0.1947 179.9741 -0.0676 -0.0119 179.9464 -179.876 0.1687 0.1103 -179.845 -0.6021 -121.0053 119.7543 179.4102 59.0071 -60.2333 179.982 -0.0164 0.0095 179.8911 -179.9816 0.0168 0.1388 -179.8628 0.0213 -179.9355 179.8683 -0.0886 178.9876 -1.3643 -0.8771 178.771 -179.7855 0.0107 0.5565 -179.6473 179.8093 -0.1673 -0.5474 179.476 -0.2792 -179.4293 179.9298 0.7797 0.2618 179.3397 -179.7609 -0.683 -179.1817 -0.0239 -0.0112 179.1465 179.1933 0.1053 0.0199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.2278999999998 AuxInfo=1/0/N:17,20,18,19,22,23,15,21,11,13,12,14,16,8,10,7,9,2,3,4,5,6,1/E:(3,4)(5,6)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,21.1,22.1/rA:35SO1O1OO1O1NNNN2C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s1;;;;;s8;s7s10s11;s8s10;s2s9s11;s13;s3s7s9;s7;s15;s15;s9;s1;s18s21;s19s21;s8;s17;s17;s17;s18;s19;s20;s20;s20;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.597720 0.000000 11.592129 4.695424 0.000000 1.634995 10.351534 12.043393 0.000000 1.455740 10.350317 12.037963 2.485948 0.000000 1.454687 9.700704 12.231622 2.503080 2.528758 0.000000 9.293268 4.138955 2.327126 9.742002 9.729886 9.992788 0.000000 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0.23961 0.51310 0.20509 0.51879 0.23473 0.50633 0.22000 0.51165 0.23486 0.51159 0.23460 0.51280 0.20026 0.51140 0.20014 0.47008 0.12992 3.0404 2.2972 1.6214 4.1412 -200.7129 -137.7407 -141.2469 -14.2974 -10.1594 0.3350 -40.8127 22.1594 18.6533 -14.2974 -10.1594 0.3350 444.0940 48.1290 0.0387 11.3349 43.6188 54.7062 65.5830 0.8075 10.9579 -20.4851 -17934.6846 -1516.3355 -325.4162 -978.2588 -371.2516 87.4799 -7.0118 -0.3840 12.9660 -2756.6248 -2578.4693 -287.9437 131.7145 -37.9660 -3.1769 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 0 324.2278999999998 AuxInfo=1/0/N:17,20,18,19,22,23,15,21,11,13,12,14,16,8,10,7,9,2,3,4,5,6,1/E:(3,4)(5,6)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,21.1,22.1/rA:35SO1O1OO1O1NNNN2C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s1;;;;;s8;s7s10s11;s8s10;s2s9s11;s13;s3s7s9;s7;s15;s15;s9;s1;s18s21;s19s21;s8;s17;s17;s17;s18;s19;s20;s20;s20;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.990227 0.000000 11.760060 4.723812 0.000000 1.859000 10.336248 12.090508 0.000000 1.617624 10.976485 12.211615 2.826655 0.000000 1.617788 10.283967 12.588678 2.828463 2.813025 0.000000 9.429212 4.204394 2.346644 9.792823 9.868624 10.307314 0.000000 7.038379 3.091824 5.435827 7.456531 7.932656 7.536702 3.546491 0.000000 10.640954 2.379951 2.344028 10.985392 11.353500 11.240766 2.425882 3.732247 0.000000 6.951785 4.716888 4.815675 7.374538 7.429083 7.865088 2.477608 2.276361 4.120848 0.000000 8.292357 2.414760 4.079030 8.679163 9.072824 8.875157 2.432107 1.392224 2.369659 2.304135 0.000000 8.205371 3.694110 3.585452 8.595201 8.764717 9.008772 1.384160 2.221689 2.749589 1.382584 1.405123 0.000000 6.117845 4.404288 5.761604 6.571929 6.837422 6.847860 3.536035 1.392808 4.538777 1.371669 2.248369 2.182594 0.000000 9.609169 1.268793 3.692382 9.967453 10.455229 10.084155 2.935936 2.573315 1.436588 3.680230 1.440141 2.515040 3.665159 0.000000 4.654565 5.622804 7.186986 5.183089 5.431011 5.420959 4.908119 2.535634 5.992480 2.504283 3.665136 3.602340 1.463958 5.038813 0.000000 10.628887 3.713533 1.261599 10.974442 11.160886 11.403935 1.419354 4.175932 1.428370 3.740011 2.817824 2.423607 4.566105 2.563930 6.012351 0.000000 9.666833 5.680835 2.828049 10.021063 9.881408 10.713126 1.476442 4.692377 3.788510 2.976944 3.785368 2.486144 4.296690 4.412337 5.460946 2.503974 0.000000 4.127141 6.865651 7.710734 4.680008 4.541419 5.240058 5.364790 3.789677 6.891741 2.905932 4.701296 4.248035 2.477624 6.133003 1.423896 6.644139 5.541537 0.000000 4.124057 5.872403 8.240549 4.691617 5.240596 4.522954 6.060892 3.026339 6.746624 3.798193 4.380294 4.692924 2.528894 5.582856 1.423497 7.013359 6.774766 2.460352 0.000000 12.036932 2.830284 2.725228 12.362334 12.795608 12.564791 3.754148 5.038451 1.482077 5.602922 3.746027 4.230288 5.969999 2.498531 7.408052 2.458329 4.962212 8.357531 8.063069 0.000000 1.869437 8.199335 9.913724 2.758182 2.865238 2.860991 7.593377 5.198624 8.773397 5.120751 6.429532 6.347244 4.248529 7.762158 2.785195 8.769563 7.916250 2.406522 2.406921 10.175370 0.000000 2.821022 8.078868 9.114314 3.502422 3.154951 4.108745 6.767825 4.988165 8.266755 4.312422 6.025353 5.649991 3.777622 7.439222 2.458645 8.050293 6.880283 1.406495 2.842254 9.723063 1.405085 0.000000 2.814491 7.248760 9.571310 3.516449 4.102376 3.133165 7.337143 4.433124 8.146727 4.963196 5.777912 5.995365 3.812835 6.990682 2.459221 8.361201 7.915552 2.842030 1.408114 9.470772 1.403962 2.478209 0.000000 7.007401 2.997581 6.201070 7.418566 8.061460 7.301781 4.481746 1.019627 4.258932 3.263575 2.136790 3.205499 2.177346 2.910346 2.894814 4.943412 5.688956 4.286603 2.883727 5.398572 5.249306 5.309951 4.251370 0.000000 10.763828 6.104368 2.311784 11.099404 10.954976 11.810647 2.090385 5.585582 3.939821 4.043871 4.522470 3.366775 5.330170 4.864760 6.540979 2.518392 1.099401 6.639571 7.832966 4.849436 9.015600 7.972432 8.998799 6.549650 0.000000 9.300853 6.146339 3.588464 9.485547 9.495175 10.449579 2.124042 4.850371 4.417559 2.955339 4.121970 2.792018 4.277350 4.898217 5.296814 3.229661 1.102756 5.223977 6.647905 5.628758 7.601374 6.506313 7.705622 5.850991 1.805938 0.000000 9.315186 6.146824 3.578621 9.842843 9.402251 10.362508 2.124542 4.857348 4.414483 2.967994 4.125652 2.798281 4.288337 4.898472 5.310539 3.224219 1.102839 5.247545 6.653276 5.623974 7.618473 6.530565 7.714633 5.858612 1.805479 1.793558 0.000000 5.001610 6.994914 7.140448 5.483163 5.160912 6.221369 4.813287 4.048760 6.642524 2.522134 4.666014 3.901299 2.656050 6.099406 2.169278 6.178064 4.743069 1.093440 3.441511 8.124542 3.411328 2.180868 3.935142 4.747577 5.824703 4.366712 4.398815 0.000000 4.969108 5.207225 8.167991 5.474669 6.197770 5.096838 6.148640 2.743397 6.426127 4.157952 4.132075 4.766314 2.789208 5.134840 2.200665 6.911473 7.066415 3.462471 1.095650 7.631883 3.395520 3.937755 2.154695 2.247646 8.071148 7.035538 7.032854 4.356650 0.000000 12.067089 2.287133 3.803582 12.387323 12.939259 12.466701 4.516636 5.032994 2.092491 6.023921 3.909247 4.710372 6.150645 2.488899 7.525566 3.367044 5.841238 8.610352 7.995063 1.099708 10.231567 9.926765 9.395580 5.183962 5.844759 6.462174 6.461740 8.512658 7.427229 0.000000 12.598968 3.594253 2.682705 12.790802 13.350505 13.203479 4.065544 5.678516 2.127890 6.067279 4.372365 4.704478 6.532024 3.230239 7.972347 2.730672 5.117800 8.856292 8.682193 1.101924 10.737132 10.230406 10.080458 6.079485 4.863735 5.661771 5.930532 8.561241 8.291074 1.810063 0.000000 12.596599 3.581671 2.698759 13.044158 13.274114 13.119541 4.074405 5.673348 2.128791 6.070714 4.368942 4.707759 6.530915 3.223340 7.971292 2.740729 5.130342 8.862580 8.672489 1.102071 10.737114 10.236833 10.072966 6.072209 4.882246 5.948309 5.664881 8.573250 8.272968 1.809435 1.786346 0.000000 2.935605 9.037202 9.679046 3.563875 2.711655 4.423170 7.345070 5.949448 9.043743 4.972316 6.887317 6.348922 4.664053 8.320475 3.459566 8.690406 7.251505 2.187801 3.936084 10.517596 2.177521 1.094170 3.460695 6.345757 8.316421 6.805375 6.831840 2.541759 5.031412 10.795695 10.986886 10.995812 0.000000 2.923267 7.704403 10.425352 3.587567 4.405500 2.675066 8.249570 5.121318 8.851494 5.943462 6.505483 6.883157 4.714745 7.608324 3.460722 9.192050 8.915023 3.935792 2.190270 10.106538 2.175478 3.460167 1.094155 4.744997 9.987267 8.731425 8.734017 5.029034 2.500895 9.927520 10.742006 10.727839 4.348863 0.000000 2.364280 11.313238 13.078890 1.001689 3.034316 3.058425 10.778844 8.450683 11.986282 8.359970 9.679759 9.591022 7.570615 10.963240 6.174236 11.969668 10.972640 5.630348 5.649637 13.360840 3.660671 4.393695 4.416953 8.389453 12.047597 10.415452 10.777468 6.398360 6.399348 13.377240 13.783962 14.045374 4.311769 4.352687 0.000000 0.7599608 0.0804824 0.0743040 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= 243 243 244 244 244 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13861 NPrTT= 71394 LenC2= 10773 LenP2D= 33996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.84D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 240 242 242 243 244 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1493.39646142248 -1492.96231118520 0.434150237276 -1493.88639354550 -0.924082360301 -1493.93891506675 -0.052521521248 -1494.10866955278 -0.169754486024 -1494.14240947612 -0.033739923345 -1494.14839021007 -0.005980733944 -1494.14873994134 -0.000349731271 -1494.14880746353 -0.000067522188 -1494.14881181013 -0.000004346603 -1494.14883139992 -0.000019589787 -1494.14883073146 0.000000668456 -1494.14883192729 -0.000001195828 -1494.14883207798 -0.000000150697 -1494.14883213389 -0.000000055901 -1494.14883213802 -0.000000004140 -1494.14883213820 -0.000000000172 -1494.14883213827 -0.000000000078 -1494.14883213826 0.000000000013 -1494.14883214 19 1.490784055589e+03 -7.515400115017e+03 2.525811393819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602846691. IVT= 229268 IEndB= 229268 NGot= 2818572288 MDV= 2224821190 LenX= 2224821190 LenY= 2224752105 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19617078e+00 9.03784333e-01 6.37901240e-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 16 8 8 8 8 8 7 7 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 0.070273649 0.014850562 0.025662009 0.008185739 -0.059433630 -0.004656015 0.028277262 0.013435349 0.001248932 -0.022239188 0.023225121 0.080846458 -0.054016857 0.104722285 -0.122085775 -0.050576993 -0.153179370 0.010268290 0.006099453 -0.010495427 -0.000737756 -0.008853217 -0.018239950 0.000809950 -0.006748043 0.001688818 0.000031873 0.013286017 0.040673299 0.000650965 0.013569061 -0.012313850 -0.000129184 0.020046885 0.032390623 0.002536443 -0.028762086 -0.020666326 -0.002519028 -0.007694450 0.042528987 0.002956331 0.010748790 0.001107964 -0.000117005 -0.026083949 -0.017883281 -0.001385217 -0.003400553 0.005870441 0.000519356 -0.006879199 0.013208169 -0.004676773 -0.009562762 -0.011353272 0.002186975 0.015054539 0.007379073 0.000640955 0.046112777 0.003239618 0.006583849 -0.001372907 0.012305588 -0.003110047 -0.001988265 -0.012472103 0.006257159 -0.000295102 -0.006841009 -0.001871945 0.006049925 -0.004292299 -0.000340709 -0.004305414 0.003966471 0.003479652 -0.004263404 0.004539330 -0.002889736 0.005382019 0.001636750 -0.000259126 0.003940412 -0.002949069 0.003076277 -0.008664960 -0.002801668 -0.000310836 0.005759071 0.000169761 0.003625919 0.005776633 0.000735703 -0.003419163 -0.005527563 0.002749646 -0.003783006 -0.006103933 -0.003580048 0.000502287 -0.001223391 0.006077745 0.000407640 0.153179370 0.028504834 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1494.23705371985 -1494.23707742676 -0.000023706915 -1494.23707682068 0.000000606080 -1494.23707761257 -0.000000791889 -1494.23707766619 -0.000000053620 -1494.23707771567 -0.000000049480 -1494.23707771842 -0.000000002744 -1494.23707771866 -0.000000000248 -1494.23707771878 -0.000000000116 -1494.23707771883 -0.000000000050 -1494.23707772 10 1.488324354379e+03 -7.407287549384e+03 2.473858709974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602846691. IVT= 229268 IEndB= 229268 NGot= 2818572288 MDV= 2224821190 LenX= 2224821190 LenY= 2224752105 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= 34453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 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 V V V V V V V V V V V V V V V V V V V V -88.332423 -18.813363 -18.796140 -18.796096 -18.764802 -18.760375 -14.101438 -14.083972 -14.075885 -14.034329 -10.057369 -10.038574 -10.016737 -10.007496 -9.988079 -9.980299 -9.975046 -9.962976 -9.961517 -9.960032 -9.951323 -9.945871 -9.935396 -7.922951 -5.942532 -5.941619 -5.940091 -1.015125 -1.004516 -0.985912 -0.970314 -0.928896 -0.912307 -0.912232 -0.875573 -0.847482 -0.837508 -0.772035 -0.735754 -0.730296 -0.691386 -0.673670 -0.662033 -0.623765 -0.617357 -0.606489 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5.06856 7.30258 22.24626 22.37115 22.40053 22.46301 22.52630 22.53853 22.54525 22.55481 22.56932 22.65179 22.67109 22.68090 22.73877 31.44165 31.46219 31.48531 31.55116 41.34269 41.39737 41.43607 41.53531 41.54294 191.53618 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 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-0.00080 0.00033 -0.01539 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74107 1.22732 0.97822 1.00466 1.16273 0.54450 1.79839 1.79663 1.79485 0.20898 0.20763 0.21021 0.71691 0.71096 0.65916 0.51025 0.25970 0.47525 1.13253 0.85916 0.97378 0.86706 1.30461 1.02249 1.04414 0.44937 0.21744 0.38658 1.13252 0.85918 0.97316 0.85925 1.09281 1.22423 1.06446 0.26913 0.38173 0.39843 1.13266 0.85919 0.96529 0.95925 1.06555 1.32910 0.94161 0.36705 0.57431 0.37294 1.13289 0.85885 0.98504 1.01252 1.21325 0.92783 1.11324 0.48412 0.33932 0.43054 1.13289 0.85885 0.98487 1.01217 1.19496 0.89242 1.16758 0.47502 0.32020 0.46010 1.15913 0.83108 0.82126 0.71002 0.95832 0.97829 1.16632 0.02932 0.10312 0.41188 1.15914 0.83105 0.83079 0.74333 0.97776 1.01475 1.12754 0.12934 0.16717 0.43196 1.15926 0.83099 0.82766 0.71939 0.97354 0.95206 1.13842 0.11420 0.06654 0.43513 1.15976 0.83026 0.88314 0.77388 0.90916 1.10271 0.90784 -0.06280 0.26665 0.30725 1.17415 0.81403 0.74983 0.33252 0.83831 0.90666 0.90552 -0.05855 -0.00051 0.22904 1.17424 0.81403 0.76583 0.30466 0.85871 0.90295 0.84521 -0.06319 0.09999 0.20447 1.17436 0.81399 0.77169 0.31630 0.92285 0.80420 0.83460 -0.12356 0.17196 0.20524 1.17446 0.81394 0.78281 0.22138 0.87307 0.86438 0.77578 0.12811 0.06667 0.16597 1.17434 0.81384 0.75554 0.47854 0.89761 0.93345 0.77925 -0.08403 -0.34642 0.20833 1.17443 0.81435 0.78548 0.16371 0.85821 0.84359 0.80184 0.06476 0.11986 0.16351 1.17423 0.81436 0.73581 0.71201 0.99924 0.73216 0.96402 0.19647 0.07569 0.21058 1.17438 0.81397 0.75464 0.57568 0.92520 0.94151 0.74446 0.04941 0.15301 0.21562 1.17435 0.81401 0.74980 0.56056 0.91613 0.92947 0.77224 0.07705 0.10887 0.24437 1.17424 0.81434 0.73602 0.70382 0.78007 0.94585 0.96671 0.08064 0.17503 0.21988 1.17444 0.81388 0.75230 0.58597 0.76914 0.95434 0.85265 -0.05798 -0.02496 0.24901 1.17438 0.81401 0.75395 0.56398 0.92671 0.94328 0.74559 -0.01629 0.12000 0.20734 1.17438 0.81402 0.75442 0.55735 0.92837 0.93947 0.74776 0.01368 0.10843 0.20325 0.48353 0.17131 0.50287 0.22159 0.50895 0.24273 0.50895 0.24253 0.50812 0.20114 0.51597 0.26428 0.50405 0.22708 0.50802 0.23789 0.50806 0.23794 0.50615 0.20707 0.50607 0.20627 0.47313 0.14155 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 S O O O O O N N 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 0.992595 -0.257155 -0.254906 -0.566942 -0.497583 -0.499067 -0.168743 -0.412856 -0.217209 -0.077845 0.108998 0.093103 0.108375 0.133449 0.389534 0.210260 -0.614574 -0.347883 -0.346852 -0.596588 -0.068776 -0.232956 -0.241119 0.345154 0.275540 0.248320 0.248517 0.290737 0.219753 0.268871 0.254090 0.253994 0.286782 0.287656 0.385322 0.00000 4.75782852e-01 3.81469152e-02 5.36733116e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2093 0.0970 1.3642 1.8257 -177.6318 -141.6958 -143.3568 0.8292 -14.0178 0.6497 -23.4037 12.5323 10.8713 0.8292 -14.0178 0.6497 183.4322 17.0801 -4.3620 31.4866 -33.7956 123.8965 54.0453 -7.1204 -1.4938 -3.2814 -16281.0344 -1610.9592 -316.9388 -434.4668 -947.3752 344.7008 68.4795 -8.5297 69.5812 -3116.5486 -2540.8876 -329.8370 96.7514 -47.4350 52.8475 0 -1494.2370777 5.056E-9 2.186E-5 -17.4000425,9.3174791,8.0825634,0.6164558,-10.4219005,0.4830416 C01 [X(C13H12N4O5S1)] 0.4757829 0.0381469 0.5367331 @ 0.000032944 0.000105184 0.000093288 0.000005445 0.000010492 -0.000001246 -0.000009944 -0.000015989 0.000002956 -0.000003907 -0.000024203 -0.000094221 0.000018478 -0.000020706 0.000008471 -0.000026681 -0.000062649 0.000005130 0.000004137 0.000013546 0.000001155 -0.000008769 -0.000024608 0.000037682 0.000014360 -0.000031741 0.000006863 -0.000000710 0.000018205 -0.000007804 0.000009502 0.000019839 -0.000010101 -0.000014484 -0.000006911 0.000001701 0.000005233 0.000016917 -0.000017690 -0.000011267 -0.000029963 0.000007388 0.000013745 -0.000009632 0.000006340 0.000009419 0.000038927 -0.000018146 -0.000000314 -0.000024880 0.000001770 -0.000008954 0.000005410 0.000001747 0.000001224 -0.000005722 -0.000000452 -0.000016497 0.000024084 -0.000003295 -0.000047714 -0.000007624 -0.000006611 0.000020557 0.000004916 0.000003940 0.000008655 0.000010223 0.000000128 -0.000000048 -0.000006474 -0.000007056 0.000000295 0.000000259 -0.000004425 -0.000003793 0.000005254 -0.000004138 -0.000001030 0.000005444 -0.000006993 0.000000148 0.000002634 -0.000001750 0.000002957 -0.000001268 -0.000000157 -0.000001384 -0.000001339 0.000001249 0.000005457 -0.000001484 0.000002280 0.000004914 -0.000002992 -0.000001835 -0.000002272 0.000001361 -0.000004194 -0.000001110 -0.000003571 0.000003744 0.000001410 -0.000000939 0.000004286 324.2278999999998 AuxInfo=1/0/N:17,20,18,19,22,23,15,21,11,13,12,14,16,8,10,7,9,2,3,4,5,6,1/E:(3,4)(5,6)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,21.1,22.1/rA:35SO1O1OO1O1NNNN2C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s1;;;;;s8;s7s10s11;s8s10;s2s9s11;s13;s3s7s9;s7;s15;s15;s9;s1;s18s21;s19s21;s8;s17;s17;s17;s18;s19;s20;s20;s20;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000001908 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H12N4O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.2278999999998 0 1 AuxInfo=1/0/N:17,20,18,19,22,23,15,21,11,13,12,14,16,8,10,7,9,2,3,4,5,6,1/E:(3,4)(5,6)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,21.1,22.1/rA:35SO1O1OO1O1NNNN2C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s1;;;;;s8;s7s10s11;s8s10;s2s9s11;s13;s3s7s9;s7;s15;s15;s9;s1;s18s21;s19s21;s8;s17;s17;s17;s18;s19;s20;s20;s20;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13770.inp" -scrdir="/scratch/" chk=000001908-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000001908 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 32 16 16 16 16 16 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 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 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| 0.000124 0.000026 0.052557 0.017722 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.045536e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1950.8673731616 262 612 262 87 87 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 35 35 35 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 0 324.2278999999998 AuxInfo=1/0/N:17,20,18,19,22,23,15,21,11,13,12,14,16,8,10,7,9,2,3,4,5,6,1/E:(3,4)(5,6)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,21.1,22.1/rA:35SO1O1OO1O1NNNN2C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s1;;;;;s8;s7s10s11;s8s10;s2s9s11;s13;s3s7s9;s7;s15;s15;s9;s1;s18s21;s19s21;s8;s17;s17;s17;s18;s19;s20;s20;s20;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.990227 0.000000 11.760060 4.723813 0.000000 1.859000 10.336249 12.090509 0.000000 1.617624 10.976485 12.211615 2.826656 0.000000 1.617788 10.283967 12.588678 2.828464 2.813026 0.000000 9.429212 4.204394 2.346644 9.792823 9.868625 10.307314 0.000000 7.038379 3.091824 5.435826 7.456531 7.932656 7.536703 3.546491 0.000000 10.640954 2.379951 2.344029 10.985392 11.353500 11.240766 2.425882 3.732247 0.000000 6.951785 4.716888 4.815675 7.374539 7.429083 7.865088 2.477608 2.276360 4.120848 0.000000 8.292357 2.414760 4.079030 8.679164 9.072824 8.875157 2.432107 1.392224 2.369659 2.304135 0.000000 8.205371 3.694110 3.585453 8.595201 8.764717 9.008772 1.384160 2.221688 2.749590 1.382584 1.405124 0.000000 6.117845 4.404288 5.761605 6.571929 6.837422 6.847861 3.536035 1.392807 4.538777 1.371669 2.248370 2.182594 0.000000 9.609169 1.268793 3.692381 9.967453 10.455230 10.084156 2.935936 2.573315 1.436588 3.680230 1.440141 2.515040 3.665159 0.000000 4.654565 5.622805 7.186986 5.183089 5.431011 5.420959 4.908119 2.535634 5.992480 2.504282 3.665137 3.602340 1.463958 5.038813 0.000000 10.628886 3.713532 1.261600 10.974442 11.160886 11.403934 1.419354 4.175931 1.428370 3.740010 2.817824 2.423607 4.566104 2.563929 6.012351 0.000000 9.666833 5.680836 2.828049 10.021063 9.881408 10.713126 1.476442 4.692377 3.788510 2.976945 3.785368 2.486144 4.296690 4.412337 5.460946 2.503974 0.000000 4.127141 6.865651 7.710734 4.680008 4.541420 5.240058 5.364790 3.789677 6.891741 2.905931 4.701296 4.248034 2.477624 6.133003 1.423896 6.644139 5.541537 0.000000 4.124057 5.872404 8.240549 4.691617 5.240596 4.522954 6.060892 3.026340 6.746624 3.798192 4.380295 4.692924 2.528894 5.582857 1.423497 7.013359 6.774766 2.460352 0.000000 12.036931 2.830284 2.725228 12.362334 12.795608 12.564790 3.754148 5.038450 1.482076 5.602922 3.746026 4.230288 5.969998 2.498530 7.408052 2.458329 4.962212 8.357530 8.063069 0.000000 1.869436 8.199335 9.913724 2.758182 2.865238 2.860991 7.593377 5.198624 8.773398 5.120751 6.429533 6.347244 4.248530 7.762159 2.785195 8.769563 7.916250 2.406523 2.406921 10.175370 0.000000 2.821022 8.078869 9.114315 3.502422 3.154951 4.108746 6.767826 4.988166 8.266755 4.312422 6.025354 5.649991 3.777622 7.439223 2.458646 8.050293 6.880283 1.406496 2.842254 9.723063 1.405086 0.000000 2.814491 7.248760 9.571310 3.516449 4.102376 3.133165 7.337143 4.433124 8.146727 4.963196 5.777912 5.995365 3.812834 6.990682 2.459221 8.361201 7.915552 2.842030 1.408114 9.470771 1.403962 2.478209 0.000000 7.007402 2.997581 6.201070 7.418567 8.061461 7.301782 4.481746 1.019627 4.258932 3.263575 2.136790 3.205499 2.177347 2.910346 2.894815 4.943411 5.688956 4.286604 2.883728 5.398571 5.249307 5.309952 4.251370 0.000000 10.763828 6.104368 2.311785 11.099404 10.954976 11.810647 2.090386 5.585581 3.939821 4.043871 4.522471 3.366776 5.330170 4.864760 6.540979 2.518392 1.099401 6.639571 7.832966 4.849437 9.015601 7.972432 8.998799 6.549650 0.000000 9.300853 6.146339 3.588464 9.485548 9.495175 10.449580 2.124042 4.850371 4.417559 2.955340 4.121971 2.792018 4.277351 4.898217 5.296814 3.229661 1.102756 5.223977 6.647905 5.628758 7.601375 6.506313 7.705623 5.850991 1.805938 0.000000 9.315186 6.146824 3.578621 9.842844 9.402251 10.362508 2.124542 4.857347 4.414483 2.967994 4.125652 2.798281 4.288337 4.898472 5.310539 3.224218 1.102839 5.247545 6.653275 5.623973 7.618474 6.530565 7.714632 5.858611 1.805479 1.793558 0.000000 5.001610 6.994914 7.140448 5.483164 5.160912 6.221369 4.813287 4.048760 6.642524 2.522134 4.666014 3.901298 2.656050 6.099406 2.169278 6.178064 4.743069 1.093439 3.441510 8.124542 3.411329 2.180868 3.935142 4.747578 5.824703 4.366712 4.398815 0.000000 4.969108 5.207225 8.167991 5.474669 6.197770 5.096838 6.148640 2.743397 6.426127 4.157952 4.132075 4.766313 2.789208 5.134841 2.200664 6.911472 7.066415 3.462470 1.095650 7.631882 3.395520 3.937756 2.154695 2.247646 8.071148 7.035537 7.032853 4.356649 0.000000 12.067089 2.287134 3.803581 12.387323 12.939260 12.466701 4.516636 5.032994 2.092491 6.023921 3.909247 4.710372 6.150645 2.488899 7.525566 3.367043 5.841238 8.610352 7.995064 1.099707 10.231567 9.926766 9.395580 5.183962 5.844759 6.462174 6.461739 8.512658 7.427229 0.000000 12.598968 3.594253 2.682705 12.790802 13.350505 13.203479 4.065543 5.678515 2.127890 6.067279 4.372364 4.704478 6.532024 3.230238 7.972347 2.730672 5.117800 8.856292 8.682193 1.101924 10.737133 10.230407 10.080458 6.079485 4.863735 5.661771 5.930532 8.561241 8.291073 1.810063 0.000000 12.596599 3.581671 2.698759 13.044158 13.274114 13.119541 4.074405 5.673348 2.128791 6.070714 4.368942 4.707759 6.530915 3.223340 7.971292 2.740729 5.130342 8.862580 8.672489 1.102071 10.737115 10.236833 10.072966 6.072209 4.882246 5.948309 5.664881 8.573251 8.272968 1.809435 1.786345 0.000000 2.935604 9.037202 9.679046 3.563875 2.711655 4.423170 7.345070 5.949448 9.043744 4.972316 6.887317 6.348921 4.664053 8.320476 3.459566 8.690405 7.251505 2.187801 3.936083 10.517596 2.177521 1.094169 3.460695 6.345757 8.316422 6.805376 6.831840 2.541759 5.031411 10.795695 10.986886 10.995812 0.000000 2.923267 7.704403 10.425352 3.587567 4.405499 2.675065 8.249570 5.121319 8.851495 5.943462 6.505483 6.883157 4.714745 7.608325 3.460722 9.192050 8.915023 3.935792 2.190270 10.106538 2.175477 3.460167 1.094155 4.744998 9.987267 8.731425 8.734017 5.029034 2.500895 9.927520 10.742006 10.727839 4.348862 0.000000 2.364280 11.313238 13.078890 1.001688 3.034316 3.058424 10.778843 8.450683 11.986282 8.359970 9.679759 9.591021 7.570615 10.963240 6.174236 11.969667 10.972640 5.630348 5.649637 13.360840 3.660670 4.393695 4.416953 8.389454 12.047597 10.415452 10.777468 6.398360 6.399347 13.377240 13.783962 14.045373 4.311769 4.352686 0.000000 C13H12N4O5S 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 0 324.2278999999998 AuxInfo=1/0/N:17,20,18,19,22,23,15,21,11,13,12,14,16,8,10,7,9,2,3,4,5,6,1/E:(3,4)(5,6)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,21.1,22.1/rA:35SO1O1OO1O1NNNN2C3C3C3C3C3C3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1;s1;s1;;;;;s8;s7s10s11;s8s10;s2s9s11;s13;s3s7s9;s7;s15;s15;s9;s1;s18s21;s19s21;s8;s17;s17;s17;s18;s19;s20;s20;s20;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7599607 0.0804824 0.0743040 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= 13861 NPrTT= 71394 LenC2= 10773 LenP2D= 33996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.84D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 240 241 242 242 243 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1493.43222759866 -1492.30964528844 1.122582310225 -1493.49060123945 -1.180955951013 -1493.76642536172 -0.275824122265 -1494.12889979069 -0.362474428977 -1494.17815761813 -0.049257827440 -1494.22018341678 -0.042025798642 -1494.23423713265 -0.014053715877 -1494.23615952510 -0.001922392447 -1494.23677373105 -0.000614205948 -1494.23691059511 -0.000136864058 -1494.23692319748 -0.000012602371 -1494.23704570631 -0.000122508837 -1494.23704295003 0.000002756279 -1494.23704654741 -0.000003597378 -1494.23704644034 0.000000107070 -1494.23704656856 -0.000000128217 -1494.23704659645 -0.000000027891 -1494.23704659731 -0.000000000856 -1494.23704659753 -0.000000000224 -1494.23704659755 -0.000000000025 -1494.23704659758 -0.000000000030 -1494.23704660 22 1.488324423631e+03 -7.407287845001e+03 2.473859001610e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845547. IVT= 228124 IEndB= 228124 NGot= 939524096 MDV= 345774142 LenX= 345774142 LenY= 345705057 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= 34453 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602628092. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 1.24D+03 2.07D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 4.11D+02 4.33D+00. 105 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 1.30D+00 1.65D-01. 105 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 1.84D-03 7.71D-03. 95 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 7.24D-07 7.05D-05. 28 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 7.48D-11 7.56D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 1.11D-14 9.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 546 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 432.985 -6.903 211.760 1.238 0.309 107.925 722.553 -25.255 556.731 19.796 0.306 216.652 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3104.100S 2017-04-11T01:42:50.000+02:00 -88.33243 -18.81336 -18.79614 -18.79609 -18.76479 -18.76037 -14.10143 -14.08397 -14.07587 -14.03432 -10.05736 -10.03856 -10.01673 -10.00748 -9.98808 -9.98029 -9.97505 -9.96298 -9.96152 -9.96003 -9.95132 -9.94587 -9.93539 -7.92295 -5.94254 -5.94162 -5.94009 -1.01512 -1.00451 -0.98591 -0.97031 -0.92890 -0.91231 -0.91223 -0.87557 -0.84748 -0.83751 -0.77203 -0.73575 -0.73030 -0.69139 -0.67367 -0.66203 -0.62376 -0.61735 -0.60649 -0.59157 -0.57999 -0.55191 -0.51740 -0.51514 -0.49446 -0.48802 -0.47070 -0.46959 -0.45390 -0.44699 -0.43533 -0.43110 -0.42632 -0.42251 -0.41962 -0.41905 -0.39485 -0.39117 -0.38412 -0.38212 -0.37240 -0.36711 -0.36190 -0.36037 -0.35816 -0.35506 -0.31965 -0.30370 -0.29727 -0.28605 -0.27777 -0.27593 -0.27277 -0.26920 -0.25940 -0.25757 -0.25401 -0.24813 -0.23104 -0.21579 -0.13597 -0.12077 -0.08622 -0.07841 -0.05656 -0.04461 -0.02211 -0.00694 0.00147 0.01665 0.03997 0.05316 0.05785 0.07039 0.07209 0.07303 0.07815 0.09614 0.10854 0.11560 0.12187 0.12876 0.13222 0.14069 0.14761 0.15565 0.15755 0.16433 0.16619 0.16660 0.17910 0.18165 0.19019 0.19324 0.21616 0.22568 0.22617 0.22893 0.23485 0.24640 0.25459 0.25847 0.25986 0.28015 0.28390 0.28695 0.29307 0.29587 0.30339 0.31034 0.31462 0.31884 0.32397 0.32659 0.33529 0.33733 0.34163 0.35182 0.35641 0.36451 0.37062 0.37266 0.37599 0.39287 0.40207 0.40927 0.41022 0.42207 0.42726 0.43561 0.44936 0.45951 0.46092 0.46923 0.48321 0.49111 0.49897 0.51038 0.51560 0.53277 0.55191 0.57505 0.57760 0.58023 0.58513 0.59439 0.60223 0.61308 0.61818 0.61984 0.63078 0.64563 0.67660 0.68408 0.68887 0.70850 0.71866 0.73618 0.74672 0.76544 0.76939 0.76980 0.78021 0.78874 0.79530 0.79602 0.80331 0.80464 0.81673 0.84091 0.85380 0.85655 0.87552 0.88682 0.90625 0.91189 0.92645 0.94201 0.95515 0.97450 1.00288 1.01267 1.02534 1.03506 1.05227 1.05551 1.06924 1.07369 1.11123 1.12528 1.13597 1.14848 1.18288 1.19398 1.20627 1.22940 1.26107 1.28490 1.34452 1.38747 1.40110 1.42636 1.42802 1.44599 1.52795 1.57689 1.66363 1.69368 4.99527 5.03555 5.06852 7.30255 22.24627 22.37116 22.40054 22.46302 22.52630 22.53854 22.54525 22.55481 22.56932 22.65180 22.67110 22.68090 22.73877 31.44166 31.46220 31.48531 31.55116 41.34269 41.39737 41.43606 41.53531 41.54295 191.53617 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 S O O O O O N N 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 0.992523 -0.257206 -0.254899 -0.566946 -0.497578 -0.499069 -0.169024 -0.412874 -0.217345 -0.077944 0.108855 0.093512 0.108362 0.133613 0.389366 0.210425 -0.614503 -0.347834 -0.346736 -0.596585 -0.068599 -0.233023 -0.241138 0.345149 0.275527 0.248299 0.248499 0.290730 0.219740 0.268853 0.254085 0.253981 0.286805 0.287656 0.385324 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 19 20 21 22 23 S O O O O O N N N N C C C C C C C C C C C C C 0.992523 -0.257206 -0.254899 -0.181622 -0.497578 -0.499069 -0.169024 -0.067725 -0.217345 -0.077944 0.108855 0.093512 0.108362 0.133613 0.389366 0.210425 0.157822 -0.057104 -0.126996 0.180334 -0.068599 0.053783 0.046518 0.00000 4.73578603e-01 -6.82985976e-03 5.39897774e-01 4.32985420e+02 -6.90341766e+00 2.11760452e+02 1.23795657e+00 3.08897000e-01 1.07925068e+02 -9.0813 -2.9716 -2.3060 0.0012 0.0015 0.0024 18.2110 28.3841 45.1720 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6776 28.3725 45.1438 53.2774 71.2416 101.1266 107.4484 108.6358 118.4251 129.9839 145.9841 157.9933 173.2136 188.4890 216.5950 229.7313 280.3807 280.9425 291.1158 315.0774 325.0582 353.0109 355.4184 362.5815 386.9304 387.6343 406.7741 428.6774 464.6213 474.0898 491.3126 509.8559 553.7626 573.9359 617.5948 644.4734 670.6459 674.0506 696.3753 705.4747 714.2667 744.2658 748.2081 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