Gaussian 09 GINC-KIMIK2131 CBGUSER 000038668 EM64L-G09RevD.01 6-May-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 334.64490319999976 0 1 AuxInfo=1/0/N:23,24,21,22,18,14,10,17,15,19,16,9,20,8,11,13,12,1,2,7,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,20.2,24.1/rA:38ClFOO1ONN2C3C3CC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s6;s7s9;s4s6;s3s7s12;s8;s9;s11;s5s10;s14;s1s15s18;s2s16;s16;s20;s21;s22s23;s10;s10;s13;s14;s15;s17;s17;s18;s21;s3;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20461.inp" -scrdir="/scratch/" chk=000038668.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000038668 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 35 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 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 3 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R39 R40 1 2 3 3 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 14 14 15 15 16 16 17 17 18 18 20 21 21 22 22 23 23 24 19 20 13 34 12 17 38 8 10 12 11 13 9 14 11 15 17 25 26 16 13 27 18 28 19 29 20 21 30 31 19 32 22 23 33 24 35 24 36 37 1.7203 1.3407 1.4261 0.9724 1.2343 1.4218 0.9724 1.4371 1.4633 1.4023 1.2897 1.4534 1.4095 1.409 1.4915 1.4066 1.5178 1.0943 1.096 1.4916 1.5223 1.095 1.3972 1.0859 1.3913 1.0883 1.3898 1.3896 1.0929 1.095 1.3881 1.0872 1.3949 1.395 1.086 1.3949 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 17 8 8 10 11 6 6 9 8 8 11 6 6 6 17 17 25 7 7 9 4 4 6 3 3 3 7 7 12 8 8 18 9 9 19 11 11 20 5 5 5 10 10 30 14 14 19 1 1 15 2 2 16 16 16 23 20 20 24 21 21 24 22 22 23 3 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 21 21 21 22 22 22 23 23 23 24 24 24 34 38 10 12 12 13 9 14 14 11 15 15 17 25 26 25 26 26 9 16 16 6 13 13 7 12 27 12 27 27 18 28 28 19 29 29 20 21 21 10 30 31 30 31 31 19 32 32 15 18 18 16 22 22 23 33 33 24 35 35 24 36 36 23 37 37 106.8082 107.0808 117.8906 124.1287 117.9136 118.2986 123.0432 119.4159 117.5362 122.3506 120.5384 117.043 111.5567 110.1782 109.4007 112.2485 107.883 105.3278 123.9473 117.1071 118.9417 123.6354 120.1536 116.1357 114.7056 107.3689 105.4811 105.3788 112.8733 110.9851 121.5535 122.1295 116.2665 120.5454 120.3811 119.0733 119.7704 119.4833 120.7463 109.3981 108.2642 108.1553 113.3266 109.6795 107.8783 120.0825 119.0779 120.835 120.2144 120.1301 119.6528 120.9381 119.4344 119.6275 119.6311 122.4094 117.9245 119.9934 119.9905 120.0162 119.9899 120.0286 119.9798 120.0117 119.9971 119.991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D92 D93 D94 D95 D96 34 34 34 38 38 38 10 10 12 12 8 8 8 12 12 12 8 8 10 10 13 13 11 11 11 6 6 14 14 6 6 9 9 8 8 15 15 8 8 11 11 6 6 6 25 25 25 26 26 26 7 7 9 9 4 4 4 6 6 6 8 8 28 28 9 9 29 29 11 11 21 21 11 11 20 20 14 14 32 32 2 2 16 16 16 16 33 33 20 20 35 35 21 21 36 36 3 3 3 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 13 13 13 17 17 17 8 8 8 8 10 10 10 10 10 10 12 12 12 12 11 11 13 13 13 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 7 12 27 10 30 31 9 14 9 14 17 25 26 17 25 26 4 13 4 13 9 16 3 12 27 11 15 11 15 18 28 18 28 7 16 7 16 19 29 19 29 5 30 31 5 30 31 5 30 31 20 21 20 21 3 7 27 3 7 27 19 32 19 32 1 18 1 18 2 22 2 22 23 33 23 33 1 15 1 15 24 35 24 35 24 36 24 36 23 37 23 37 22 37 22 37 -43.0496 73.6792 -167.8968 178.8592 -57.2038 59.4399 -150.9401 28.2503 32.1057 -148.7039 61.9287 -63.4444 -178.7852 -120.9244 113.7025 -1.6383 -174.9767 8.1811 8.0698 -168.7724 0.7176 -178.5574 -168.2433 73.8947 -47.381 5.9135 -177.1756 -173.2911 3.6197 178.0645 0.749 -2.7009 179.9837 -46.9961 132.2665 135.9911 -44.7463 -2.245 177.6252 174.8251 -5.3047 58.4828 -62.4261 176.9576 -177.3005 61.7906 -58.8257 -61.6996 177.3914 56.7752 -30.671 149.3022 150.0162 -30.0105 -17.3838 105.3146 -132.1877 159.5758 -77.7258 44.7719 0.3419 -178.8835 177.8069 -1.4185 -179.6107 -0.2095 0.5174 179.9187 -0.0171 179.9979 -179.99 0.025 -179.9916 -2.1874 -0.0186 177.7855 -179.4441 1.1542 -0.2325 -179.6342 -179.9937 0.0335 -0.0085 -179.9813 -0.0042 179.517 -177.9061 1.6151 -0.0141 -179.8808 179.9587 0.092 0.0205 179.8872 -179.501 0.3657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 228 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= 15576 NPrTT= 79946 LenC2= 13615 LenP2D= 43389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.97D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00335 0.00371 0.00622 0.00906 0.01126 0.01265 0.01562 0.01625 0.01808 0.01865 0.01937 0.02045 0.02079 0.02105 0.02153 0.02156 0.02158 0.02162 0.02172 0.02180 0.02187 0.02202 0.02213 0.02231 0.02264 0.02946 0.03614 0.03897 0.04529 0.05493 0.05713 0.06213 0.07619 0.08107 0.09431 0.09627 0.11143 0.12925 0.13608 0.14866 0.15780 0.15866 0.15974 0.16000 0.16000 0.16006 0.16010 0.16174 0.16670 0.18978 0.21431 0.21970 0.22099 0.22134 0.22326 0.22715 0.23538 0.23943 0.24270 0.24349 0.24865 0.24953 0.25004 0.25201 0.25764 0.27148 0.28724 0.30123 0.31060 0.31124 0.32254 0.33936 0.34160 0.34265 0.34324 0.34405 0.34953 0.35070 0.35165 0.35267 0.35271 0.35303 0.35339 0.35542 0.36120 0.36915 0.38704 0.40280 0.41212 0.41378 0.41974 0.42429 0.42784 0.44012 0.44537 0.45506 0.46270 0.46500 0.46710 0.47310 0.47670 0.50128 0.52323 0.52828 0.55466 0.67593 0.87660 RFO step: Lambda=-4.09036391D-08. 1 2 0.00089657 0.00000045 0.00000027 0.00000003 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 R39 R40 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 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 D92 D93 D94 D95 D96 3.44024 2.65277 2.70217 1.88246 2.38775 2.77697 1.86882 2.70892 2.81230 2.64289 2.48242 2.80454 2.70641 2.68352 2.83255 2.68646 2.89778 2.09309 2.08359 2.82747 2.92946 2.09447 2.65827 2.06813 2.64868 2.06676 2.67297 2.68559 2.09605 2.09767 2.66520 2.06650 2.65591 2.66536 2.07026 2.66872 2.06709 2.67439 2.06897 2.06924 1.88057 1.91976 2.08433 2.15011 2.04830 2.06002 2.12916 2.06752 2.08425 2.13413 2.07515 2.07384 1.97651 1.93439 1.83928 1.90606 1.92179 1.88289 2.16740 2.06514 2.05059 2.15692 2.10698 2.01872 1.95047 1.92501 1.85346 1.84796 1.95308 1.93541 2.11760 2.08533 2.08009 2.09840 2.08223 2.10254 2.14698 2.09163 2.04395 1.87658 1.92487 1.95140 1.94402 1.87344 1.89347 2.06951 2.10776 2.10590 2.08410 2.07776 2.12133 2.08813 2.04959 2.14487 2.11542 2.06152 2.10570 2.07320 2.08351 2.12646 2.09414 2.09383 2.09519 2.09471 2.08717 2.10131 -1.44583 0.60485 2.70307 2.76259 -1.39786 0.71048 -2.28940 0.77957 0.81944 -2.39477 0.85443 -1.29465 2.95610 -2.25631 1.87780 -0.15464 -3.13634 -0.03068 -0.02686 3.07879 -0.00968 -3.14004 -2.89632 1.29040 -0.82019 -0.09761 3.05595 3.11728 -0.01235 -3.07152 0.09015 -0.00063 -3.12214 -0.71431 2.41613 2.41532 -0.73742 0.01721 -3.12837 -3.11283 0.02477 0.93685 -1.17389 3.03896 3.10147 0.99073 -1.07961 -1.11728 3.05517 0.98483 -0.85649 2.24624 2.29558 -0.88488 -0.29542 1.81759 -2.34360 2.88099 -1.28918 0.83282 0.00880 -3.12542 3.13038 -0.00385 3.13107 -0.00919 -0.00648 3.13644 -0.08553 3.09409 3.09393 -0.00963 -3.09178 0.01445 0.01320 3.11943 3.13900 -0.00392 -0.00996 3.13031 -3.10533 0.03063 -0.00098 3.13499 -0.00632 3.12829 -3.11166 0.02294 0.00833 -3.13740 -3.12749 0.00996 -0.00478 3.14099 -3.13938 0.00639 0.00000 0.00006 0.00000 0.00001 0.00000 0.00006 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 -0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00005 0.00007 0.00006 0.00016 0.00003 -0.00008 0.00003 0.00001 -0.00001 -0.00004 0.00003 0.00000 0.00008 -0.00004 -0.00005 0.00003 0.00000 -0.00003 0.00014 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00007 -0.00007 0.00012 -0.00007 -0.00004 -0.00003 -0.00002 0.00005 -0.00003 -0.00004 0.00003 0.00001 0.00007 0.00001 -0.00002 0.00001 -0.00006 -0.00002 -0.00003 0.00014 -0.00011 -0.00005 -0.00001 0.00005 0.00001 0.00001 -0.00003 0.00004 0.00005 -0.00009 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00003 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0.00003 0.00080 0.00090 0.00075 0.00074 0.00083 0.00069 0.00085 0.00094 0.00080 -0.00106 -0.00097 -0.00123 -0.00113 0.00008 0.00004 0.00018 0.00039 0.00034 0.00048 0.00008 -0.00007 0.00014 -0.00001 -0.00015 -0.00016 -0.00025 -0.00027 0.00013 0.00007 0.00004 -0.00002 -0.00004 -0.00005 0.00005 0.00004 0.00009 0.00011 0.00024 0.00025 -0.00006 -0.00004 -0.00001 0.00002 -0.00005 -0.00010 -0.00003 -0.00009 0.00001 0.00005 -0.00001 0.00002 0.00001 -0.00002 0.00007 0.00004 3.44025 2.65286 2.70220 1.88249 2.38777 2.77723 1.86884 2.70877 2.81236 2.64297 2.48241 2.80453 2.70644 2.68354 2.83263 2.68641 2.89774 2.09309 2.08358 2.82742 2.92951 2.09447 2.65827 2.06814 2.64870 2.06677 2.67298 2.68561 2.09601 2.09763 2.66521 2.06651 2.65588 2.66536 2.07028 2.66874 2.06709 2.67437 2.06897 2.06923 1.88063 1.91972 2.08444 2.15009 2.04823 2.06002 2.12914 2.06762 2.08416 2.13402 2.07525 2.07385 1.97643 1.93433 1.83928 1.90616 1.92179 1.88293 2.16735 2.06528 2.05050 2.15688 2.10704 2.01869 1.95044 1.92498 1.85344 1.84798 1.95321 1.93534 2.11762 2.08529 2.08010 2.09837 2.08222 2.10259 2.14698 2.09167 2.04392 1.87658 1.92475 1.95133 1.94410 1.87348 1.89353 2.06954 2.10775 2.10588 2.08411 2.07777 2.12130 2.08798 2.04966 2.14494 2.11539 2.06148 2.10577 2.07314 2.08353 2.12650 2.09417 2.09380 2.09520 2.09472 2.08714 2.10132 -1.44509 0.60557 2.70368 2.76163 -1.39880 0.70950 -2.28953 0.77928 0.81987 -2.39451 0.85358 -1.29551 2.95521 -2.25767 1.87642 -0.15604 -3.13666 -0.03131 -0.02664 3.07871 -0.00969 -3.14023 -2.89628 1.29049 -0.82011 -0.09752 3.05594 3.11753 -0.01220 -3.07156 0.09004 -0.00083 -3.12241 -0.71452 2.41610 2.41522 -0.73734 0.01724 -3.12823 -3.11290 0.02480 0.93765 -1.17299 3.03971 3.10221 0.99156 -1.07892 -1.11643 3.05612 0.98563 -0.85755 2.24527 2.29435 -0.88601 -0.29534 1.81763 -2.34342 2.88138 -1.28883 0.83330 0.00888 -3.12549 3.13052 -0.00385 3.13093 -0.00935 -0.00674 3.13617 -0.08540 3.09416 3.09397 -0.00965 -3.09182 0.01441 0.01325 3.11947 3.13909 -0.00382 -0.00972 3.13056 -3.10539 0.03060 -0.00099 3.13500 -0.00637 3.12819 -3.11170 0.02285 0.00835 -3.13736 -3.12750 0.00998 -0.00477 3.14097 -3.13931 0.00642 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000010 0.004000 0.000897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.317266e-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 R38 R39 R40 1 2 3 3 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 13 14 14 15 15 16 16 17 17 18 18 20 21 21 22 22 23 23 24 19 20 13 34 12 17 38 8 10 12 11 13 9 14 11 15 17 25 26 16 13 27 18 28 19 29 20 21 30 31 19 32 22 23 33 24 35 24 36 37 1.8205 1.4038 1.4299 0.9962 1.2635 1.4695 0.9889 1.4335 1.4882 1.3986 1.3136 1.4841 1.4322 1.4201 1.4989 1.4216 1.5334 1.1076 1.1026 1.4962 1.5502 1.1083 1.4067 1.0944 1.4016 1.0937 1.4145 1.4212 1.1092 1.11 1.4104 1.0935 1.4054 1.4104 1.0955 1.4122 1.0939 1.4152 1.0949 1.095 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 17 8 8 10 11 6 6 9 8 8 11 6 6 6 17 17 25 7 7 9 4 4 6 3 3 3 7 7 12 8 8 18 9 9 19 11 11 20 5 5 5 10 10 30 14 14 19 1 1 15 2 2 16 16 16 23 20 20 24 21 21 24 22 22 23 3 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 21 21 21 22 22 22 23 23 23 24 24 24 34 38 10 12 12 13 9 14 14 11 15 15 17 25 26 25 26 26 9 16 16 6 13 13 7 12 27 12 27 27 18 28 28 19 29 29 20 21 21 10 30 31 30 31 31 19 32 32 15 18 18 16 22 22 23 33 33 24 35 35 24 36 36 23 37 37 107.7488 109.9942 119.4231 123.1925 117.3592 118.0307 121.992 118.4599 119.4188 122.2768 118.8974 118.8224 113.2458 110.8322 105.3828 109.2093 110.1102 107.8816 124.183 118.324 117.49 123.5825 120.7211 115.664 111.7539 110.2951 106.1957 105.8802 111.903 110.8907 121.3296 119.4805 119.1801 120.2296 119.3032 120.4668 123.0129 119.8418 117.1099 107.5204 110.287 111.8068 111.3839 107.3403 108.4877 118.574 120.7656 120.6591 119.4099 119.0468 121.5432 119.6408 117.4331 122.892 121.2045 118.1165 120.6476 118.7858 119.3762 121.8372 119.9851 119.9679 120.0458 120.0178 119.5858 120.396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D91 D92 D93 D94 D95 34 34 34 38 38 38 10 10 12 12 8 8 8 12 12 12 8 8 10 10 13 13 11 11 11 6 6 14 14 6 6 9 9 8 8 15 15 8 8 11 11 6 6 6 25 25 25 26 26 26 7 7 9 9 4 4 4 6 6 6 8 8 28 28 9 9 29 29 11 11 21 21 11 11 20 20 14 14 32 32 2 2 16 16 16 16 33 33 20 20 35 35 21 21 36 3 3 3 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 13 13 13 17 17 17 8 8 8 8 10 10 10 10 10 10 12 12 12 12 11 11 13 13 13 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 7 12 27 10 30 31 9 14 9 14 17 25 26 17 25 26 4 13 4 13 9 16 3 12 27 11 15 11 15 18 28 18 28 7 16 7 16 19 29 19 29 5 30 31 5 30 31 5 30 31 20 21 20 21 3 7 27 3 7 27 19 32 19 32 1 18 1 18 2 22 2 22 23 33 23 33 1 15 1 15 24 35 24 35 24 36 24 36 23 37 23 37 22 37 22 -82.8401 34.6553 154.8746 158.2849 -80.0916 40.7077 -131.1731 44.6661 46.9503 -137.2104 48.955 -74.1779 169.3718 -129.277 107.5902 -8.8601 -179.6988 -1.7578 -1.5392 176.4019 -0.5549 -179.9111 -165.9471 73.9345 -46.9932 -5.5926 175.0932 178.6069 -0.7074 -175.9849 5.1653 -0.0359 -178.8857 -40.9271 138.434 138.3876 -42.2512 0.9859 -179.2425 -178.3523 1.4192 53.6773 -67.259 174.1194 177.701 56.7647 -61.8569 -64.0152 175.0485 56.4269 -49.0731 128.7 131.5272 -50.6996 -16.9265 104.1402 -134.2785 165.0687 -73.8645 47.7168 0.5041 -179.0735 179.3573 -0.2203 179.3973 -0.5266 -0.3715 179.7046 -4.9006 177.2783 177.2693 -0.5517 -177.146 0.8282 0.7563 178.7305 179.8512 -0.2247 -0.5707 179.3534 -177.9223 1.7552 -0.056 179.6214 -0.3621 179.2377 -178.2852 1.3146 0.4773 -179.7601 -179.1918 0.5708 -0.2739 179.9655 -179.8734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.64490319999976 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22405 0.97442 1.00972 1.08893 0.92142 1.80036 1.78762 1.80098 0.22707 0.22795 0.22755 0.89799 0.73782 0.90008 0.88180 0.61449 0.92540 1.13094 0.86132 1.02743 0.90741 1.43895 1.26322 1.23700 0.47674 0.40427 0.38985 1.13231 0.85944 0.94816 0.89394 1.30123 0.96974 1.19012 0.48373 0.20262 0.41298 1.13249 0.85919 0.97500 0.84469 1.10233 1.10736 1.18266 0.35960 0.25149 0.38305 1.13230 0.85952 0.94388 0.90542 1.16976 1.20880 1.08357 0.38136 0.45121 0.28716 1.15916 0.83098 0.81585 0.74698 1.04968 0.96222 1.08130 0.22956 0.04743 0.28292 1.15977 0.83019 0.88550 0.77563 0.98392 1.07435 0.86294 0.08611 0.15963 0.18975 1.17432 0.81383 0.75741 0.35981 0.91689 0.85316 0.82194 -0.12218 -0.03794 0.14889 1.17426 0.81376 0.74620 0.44777 0.90124 0.91621 0.82211 -0.14562 -0.07128 0.18230 1.17422 0.81418 0.73335 0.63595 0.84448 0.99402 0.83922 0.11483 0.20939 0.05341 1.17435 0.81374 0.76546 0.39095 0.89666 0.88635 0.80500 0.04296 0.07823 0.15318 1.17449 0.81394 0.79246 0.24723 0.81557 0.84374 0.84760 0.12950 0.09597 0.12965 1.17431 0.81403 0.74374 0.57897 0.85021 0.84354 0.89553 0.09066 0.17600 0.15448 1.17430 0.81400 0.74980 0.52826 0.93135 0.91261 0.80232 0.17189 0.02581 0.24216 1.17433 0.81387 0.74962 0.55722 0.94489 0.90201 0.78854 0.22096 -0.01452 0.20390 1.17424 0.81378 0.74978 0.43493 0.89695 0.87766 0.87863 -0.06464 0.07253 0.01651 1.17432 0.81426 0.74660 0.59370 0.84230 0.88386 0.89904 0.11239 0.14595 0.13928 1.17435 0.81400 0.75147 0.53719 0.90696 0.94446 0.78264 -0.00730 0.14625 0.18389 1.17432 0.81395 0.74826 0.62971 0.93600 0.83765 0.84366 0.02837 -0.03656 0.22374 1.17437 0.81381 0.77822 0.27595 0.97921 0.79029 0.77166 -0.00365 0.11085 0.10262 1.17434 0.81392 0.75451 0.53359 0.94145 0.84368 0.85183 0.11855 0.17860 0.11311 1.17431 0.81408 0.75047 0.53933 0.92228 0.86617 0.86232 0.14574 0.18621 0.12702 1.17435 0.81411 0.75299 0.51648 0.91214 0.85483 0.86707 -0.02543 0.18688 0.19944 1.17439 0.81410 0.75778 0.51084 0.94014 0.83372 0.84699 0.11427 0.10268 0.10642 0.51820 0.26650 0.50563 0.20223 0.51678 0.19875 0.51937 0.22793 0.51327 0.19028 0.52517 0.25269 0.52233 0.26606 0.51530 0.22399 0.51824 0.21657 0.48881 0.15211 0.51420 0.22748 0.51984 0.24308 0.51881 0.24020 0.49941 0.14721 0.4639 -6.1666 -4.8448 7.8559 -121.8271 -161.6616 -139.9105 -13.6599 -3.5240 1.3415 19.3059 -20.5285 1.2226 -13.6599 -3.5240 1.3415 -38.5598 91.9903 -88.6228 -25.7122 -4.2653 -54.2536 3.4640 2.3439 -19.8514 -4.4126 -4115.8466 -4025.3310 -1445.4155 -170.8354 39.8916 -184.8901 147.6910 -86.0072 96.0071 -1507.7250 -999.3953 -1022.4504 44.1954 2.9467 -6.6374 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 0 334.64490319999976 AuxInfo=1/0/N:23,24,21,22,18,14,10,17,15,19,16,9,20,8,11,13,12,1,2,7,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,20.2,24.1/rA:38ClFOO1ONN2C3C3CC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s6;s7s9;s4s6;s3s7s12;s8;s9;s11;s5s10;s14;s1s15s18;s2s16;s16;s20;s21;s22s23;s10;s10;s13;s14;s15;s17;s17;s18;s21;s3;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.692203 0.000000 7.928557 4.646558 0.000000 8.231929 6.193085 2.726962 0.000000 6.830041 6.450422 5.806713 4.016061 0.000000 6.070573 5.806061 3.699646 2.346794 2.851916 0.000000 6.398981 2.968766 2.412523 3.277865 4.312467 3.031565 0.000000 4.640269 5.392011 4.249613 3.657856 3.304663 1.433497 3.109558 0.000000 4.121584 4.139565 4.253216 4.326747 3.709090 2.506271 2.486962 1.432170 0.000000 6.857733 7.099388 4.905865 2.794566 2.422323 1.488206 4.343484 2.523034 3.711432 0.000000 5.296151 2.926039 3.608382 4.049435 3.849983 2.994968 1.313641 2.567216 1.498920 4.249620 0.000000 6.992415 5.386427 2.446538 1.263545 3.636424 1.398555 2.421718 2.491178 3.107007 2.466525 2.998260 0.000000 6.661131 4.207705 1.429926 2.449687 4.658656 2.497401 1.484100 2.861822 2.854121 3.869049 2.400123 1.550202 0.000000 4.098141 6.558563 5.402045 4.717267 4.067964 2.451860 4.483406 1.420055 2.462842 3.001662 3.854342 3.652866 4.092223 0.000000 2.790118 4.425734 5.418615 5.728549 4.696016 3.785346 3.646379 2.457609 1.421611 4.853610 2.514422 4.491058 4.090610 2.816721 0.000000 5.553067 2.436261 4.813753 5.244241 4.238716 4.270535 2.414429 3.789610 2.560456 5.316521 1.496232 4.334924 3.782256 4.949534 3.021729 0.000000 6.647274 7.336270 6.043221 4.030573 1.469509 2.523403 4.927630 3.010068 3.914673 1.533440 4.495260 3.637359 4.870111 3.337428 4.835718 5.199847 0.000000 2.792232 6.739950 6.350091 6.023226 4.994817 3.753431 5.212836 2.464281 2.855318 4.341807 4.353459 4.881046 5.027001 1.406696 2.453966 5.207561 4.395129 0.000000 1.820499 5.786342 6.336875 6.426155 5.242909 4.250473 4.851803 2.819772 2.447836 5.093151 3.806901 5.197485 5.004498 2.421928 1.401622 4.385195 5.026461 1.410362 0.000000 6.295362 1.403786 5.215105 6.159393 5.566646 5.501199 3.049581 5.044253 3.744384 6.627673 2.558432 5.331506 4.480935 6.198718 3.995070 1.414474 6.587022 6.354468 5.377909 0.000000 5.598386 3.710758 5.951246 5.826499 3.716147 4.623156 3.553787 4.134737 3.097420 5.339976 2.524795 4.987257 4.815473 5.124610 3.382819 1.421155 4.815450 5.311583 4.539367 2.419194 0.000000 7.002454 2.400796 6.541167 7.368341 6.322706 6.716610 4.392359 6.248175 4.940463 7.719078 3.857775 6.609855 5.851529 7.340583 5.008848 2.476931 7.476267 7.389285 6.321770 1.405448 2.826631 0.000000 6.374893 4.199897 7.146130 7.085631 4.745834 6.006607 4.754854 5.528242 4.459967 6.629264 3.828395 6.328804 6.111427 6.446784 4.526278 2.466993 5.949713 6.502446 5.615484 2.797019 1.410450 2.448864 0.000000 7.037495 3.692088 7.399337 7.770344 5.967683 6.925460 5.093196 6.446138 5.226329 7.713343 4.349303 7.033353 6.548258 7.443219 5.228053 2.854065 7.194933 7.450631 6.422270 2.425115 2.446924 1.412226 1.415225 0.000000 6.971371 7.936203 5.445229 3.412377 3.385801 2.148021 5.167121 2.935112 4.305371 1.107617 5.068556 3.125142 4.473955 2.929950 5.298551 6.220657 2.167005 4.265154 5.270732 7.534867 6.268863 8.666403 7.575822 8.678555 0.000000 7.876452 7.345517 4.760263 2.234471 2.703710 2.073885 4.493198 3.387192 4.439505 1.102588 4.664834 2.436495 3.973945 4.043119 5.704101 5.699404 2.174809 5.403418 6.088068 6.925004 5.774616 7.998699 7.010341 8.029264 1.786753 0.000000 5.976871 4.432941 2.038924 3.245841 5.182758 2.722709 2.158286 2.648587 2.658109 4.169391 2.664595 2.203839 1.108347 3.630383 3.654544 4.107857 5.187680 4.406966 4.396805 4.798893 5.167055 6.201632 6.492250 6.931190 4.568842 4.496596 0.000000 4.954985 7.509951 5.776246 4.738413 4.334287 2.661441 5.199526 2.178056 3.453586 2.772499 4.740406 3.870970 4.584698 1.094406 3.911070 5.898372 3.277347 2.162800 3.413405 7.173980 6.031012 8.331154 7.357006 8.406831 2.308223 3.794047 4.166171 0.000000 2.921817 3.848664 5.812514 6.422334 5.334274 4.675108 3.869694 3.448233 2.176936 5.787218 2.703667 5.209563 4.589049 3.910383 1.093684 2.730220 5.692239 3.443401 2.171451 3.396901 3.155651 4.265943 4.069705 4.550043 6.318780 6.566477 4.213580 5.004737 0.000000 5.774737 7.431674 6.513710 4.807145 2.126034 2.867295 5.239349 2.821483 3.691110 2.195915 4.575143 4.181123 5.221732 2.763638 4.322592 5.231398 1.109180 3.585478 4.271773 6.645782 4.770291 7.511274 5.891279 7.180575 2.505419 3.104473 5.333262 2.774441 5.217876 0.000000 7.568335 8.372169 6.877076 4.593460 2.145589 3.447541 5.925017 4.063805 5.023583 2.144359 5.567580 4.447042 5.803559 4.233070 5.914458 6.220136 1.110037 5.272343 6.012084 7.592432 5.740110 8.419708 6.770716 8.051638 2.477578 2.452371 6.163585 3.958417 6.772081 1.800920 0.000000 2.925235 7.779648 7.287635 6.881660 5.802459 4.629556 6.286194 3.456533 3.948775 5.019313 5.446675 5.795503 6.010114 2.179079 3.443208 6.270703 5.027757 1.093546 2.181258 7.401089 6.301709 8.395200 7.432245 8.406280 4.738568 6.102421 5.331285 2.499712 4.344159 4.121217 5.765617 0.000000 5.383882 4.594106 6.050725 5.485556 2.803366 4.041500 3.768501 3.582054 2.850546 4.540689 2.702446 4.655906 4.798351 4.454577 3.241690 2.165024 3.835251 4.727796 4.183495 3.408560 1.095535 3.921886 2.182868 3.444212 5.437783 5.055313 5.128221 5.275540 3.338275 3.737191 4.734815 5.673563 0.000000 8.636302 5.124958 0.996154 2.247109 5.642651 3.814434 2.772925 4.640682 4.758782 4.802806 4.019431 2.429708 1.976226 5.842585 6.036283 5.130369 5.942438 6.912541 6.974421 5.567701 6.148863 6.818541 7.303128 7.594145 5.407033 4.439388 2.834476 6.124737 6.456472 6.566217 6.671116 7.855207 6.200703 0.000000 7.740703 2.605483 7.041096 8.136136 7.372807 7.638887 5.093632 7.181737 5.849725 8.700706 4.721068 7.416001 6.519550 8.281594 5.868975 3.453777 8.528908 8.295872 7.176157 2.163350 3.920061 1.093857 3.452178 2.195601 9.644032 8.940870 6.851702 9.283172 5.048610 8.580655 9.475982 9.293342 5.015222 7.336523 0.000000 6.732939 5.294718 8.038966 7.694255 4.839801 6.524875 5.661317 6.066440 5.141936 6.939811 4.698519 6.986835 6.952241 6.858022 5.150530 3.455210 6.040133 6.876676 6.068825 3.891856 2.175042 3.440871 1.094853 2.180176 7.863807 7.335022 7.339444 7.707161 4.775738 5.935400 6.739692 7.725674 2.515902 8.141313 4.361737 0.000000 7.814673 4.570529 8.435821 8.792143 6.835484 7.981147 6.161840 7.505086 6.294156 8.707267 5.444163 8.096631 7.625884 8.462411 6.217967 3.949048 8.099571 8.412435 7.352019 3.418297 3.441425 2.172640 2.184043 1.094993 9.680514 9.003938 8.019767 9.423332 5.489132 8.074695 8.899955 9.330847 4.353884 8.601871 2.529992 2.517455 0.000000 7.274178 7.016094 6.728073 4.906983 0.988939 3.832176 5.131334 4.187805 4.485170 3.267523 4.590360 4.607368 5.600315 4.828784 5.318349 4.718630 2.032551 5.623272 5.821272 5.996704 3.927017 6.564312 4.714350 6.005431 4.136009 3.481920 6.138108 5.078201 5.870713 2.533608 2.324253 6.363172 2.983945 6.524519 7.623705 4.589320 6.760481 0.000000 0.2217085 0.2021582 0.1476850 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= 269 269 269 269 269 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 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= 15576 NPrTT= 79946 LenC2= 13605 LenP2D= 43283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.39D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 268 268 269 269 269 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1549.39402915029 -1549.12396690639 0.270062243899 -1549.55410243793 -0.430135531541 -1549.62088294622 -0.066780508288 -1549.77827218881 -0.157389242591 -1549.79343846162 -0.015166272808 -1549.79722286151 -0.003784399893 -1549.79775035709 -0.000527495580 -1549.79782944530 -0.000079088212 -1549.79783232299 -0.000002877690 -1549.79818960120 -0.000357278209 -1549.79818958901 0.000000012194 -1549.79818985743 -0.000000268425 -1549.79819020897 -0.000000351534 -1549.79819024788 -0.000000038914 -1549.79819025115 -0.000000003273 -1549.79819025139 -0.000000000233 -1549.79819025138 0.000000000004 -1549.79819025137 0.000000000015 -1549.79819025 19 1.544909766218e+03 -8.089037822816e+03 2.770395460385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510497. IVT= 251018 IEndB= 251018 NGot= 4160749568 MDV= 3429865900 LenX= 3429865900 LenY= 3429789283 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.82504103e-01 -2.42614530e+00 -1.90608105e+00 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 17 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017888017 -0.040054055 0.013073614 -0.003297794 0.026564813 0.031373200 -0.007993085 -0.009267128 0.017849947 0.015576598 0.024690725 -0.015680428 -0.018748544 0.023023289 0.004554202 -0.007635340 -0.011930348 0.004614036 0.005516619 0.028877619 0.009899052 0.015122810 0.013837863 -0.000261701 -0.017846738 0.007208386 0.000260556 0.002010330 0.004132450 -0.008158101 -0.008119556 -0.013768875 -0.008000247 0.001837244 -0.017899747 0.002516727 0.003537780 -0.001531808 0.003528460 0.007642208 -0.006956123 0.001847210 -0.003423237 -0.002900057 0.001647645 0.038181245 -0.002162785 0.018193040 0.014000730 -0.010957173 -0.003588848 0.015232438 -0.001515668 -0.005311260 0.004334168 0.025856111 -0.005025530 -0.017479479 -0.016816414 -0.027176985 -0.007418732 -0.010054008 -0.015513769 -0.010958023 0.009200884 0.005936890 0.000027656 -0.008825840 -0.010271993 -0.008322116 -0.001280356 -0.003519782 0.005391936 -0.007048344 -0.000277694 -0.004351529 0.006687689 0.002815054 0.002818556 -0.006302535 0.005611842 0.004198402 0.003356704 -0.001901527 -0.004200039 0.001952218 -0.000725492 0.001891298 -0.013412491 0.006516894 0.014777134 -0.002990823 -0.001135720 0.002008919 -0.004718093 0.000095845 0.006712720 -0.001098975 0.002864117 -0.004440037 0.016212885 -0.008954300 -0.003657447 0.004188204 0.003235272 -0.000663601 -0.003889485 -0.004627675 -0.005780109 -0.000007234 -0.001886436 -0.008595365 -0.000401475 -0.014416116 0.040054055 0.011863585 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1549.82734846065 -1549.82736895922 -0.000020498574 -1549.82736709880 0.000001860424 -1549.82736931026 -0.000002211467 -1549.82736933110 -0.000000020837 -1549.82736934535 -0.000000014250 -1549.82736934605 -0.000000000695 -1549.82736934617 -0.000000000127 -1549.82736934629 -0.000000000116 -1549.82736935 9 1.543425057758e+03 -8.046098975794e+03 2.749873109633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510497. IVT= 251018 IEndB= 251018 NGot= 4160749568 MDV= 3429865900 LenX= 3429865900 LenY= 3429789283 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= 38226 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V -100.718305 -24.272202 -18.784038 -18.759708 -18.754559 -14.066527 -14.009525 -10.017685 -9.997738 -9.989611 -9.987580 -9.985197 -9.973938 -9.971039 -9.956941 -9.953766 -9.946667 -9.944433 -9.943343 -9.936491 -9.927064 -9.924485 -9.923851 -9.920638 -9.197285 -7.023141 -7.009288 -7.008894 -1.102860 -0.980253 -0.950941 -0.934351 -0.897189 -0.858957 -0.828922 -0.796731 -0.779847 -0.729873 -0.721270 -0.704948 -0.692873 -0.689312 -0.649913 -0.617821 -0.597114 -0.584088 -0.568842 -0.564336 -0.540658 -0.519359 -0.504372 -0.491180 -0.483589 -0.472169 -0.466406 -0.452763 -0.448932 -0.440383 -0.435590 -0.427595 -0.420325 -0.410547 -0.405192 -0.400703 -0.395443 -0.390809 -0.377569 -0.374604 -0.371544 -0.357951 -0.352011 -0.347810 -0.342772 -0.339589 -0.326194 -0.318190 -0.309256 -0.304805 -0.301994 -0.284205 -0.280504 -0.265014 -0.263227 -0.246808 -0.240325 -0.232890 -0.231295 -0.224142 -0.222023 -0.210166 -0.098821 -0.076791 -0.067313 -0.048072 -0.041354 -0.030649 -0.012450 0.011030 0.046984 0.055915 0.061255 0.072928 0.082225 0.088518 0.092166 0.100996 0.107831 0.112843 0.116176 0.122033 0.123168 0.125927 0.133023 0.135760 0.146441 0.156976 0.161807 0.163855 0.171678 0.177277 0.184078 0.194743 0.197449 0.203102 0.210538 0.216666 0.228699 0.234170 0.237269 0.246012 0.253214 0.259928 0.261926 0.267776 0.270871 0.280815 0.289977 0.293664 0.299233 0.304346 0.312898 0.326234 0.328273 0.334906 0.338266 0.342689 0.347589 0.351318 0.359250 0.362008 0.367201 0.368126 0.373367 0.375057 0.388983 0.389999 0.397100 0.399580 0.406900 0.412177 0.417649 0.423084 0.433137 0.441563 0.449576 0.455507 0.465675 0.477156 0.491357 0.493333 0.500565 0.508623 0.514382 0.522084 0.533334 0.537851 0.558764 0.564080 0.573250 0.580938 0.590494 0.602982 0.604522 0.615039 0.620086 0.628152 0.643992 0.655699 0.672727 0.682267 0.683740 0.693033 0.700729 0.707154 0.718417 0.749074 0.760173 0.773650 0.782502 0.800072 0.806652 0.830897 0.844936 0.849406 0.874073 0.880025 0.890001 0.895312 0.902229 0.911933 0.927727 0.935942 0.944879 0.959951 0.962045 0.967344 0.973112 0.996236 0.999041 1.010936 1.020177 1.035591 1.054450 1.063181 1.078652 1.091543 1.098246 1.109429 1.123342 1.136234 1.142676 1.189377 1.196390 1.204728 1.219688 1.232228 1.280442 1.297334 1.321939 1.360476 1.434736 1.465704 1.493514 1.564497 1.635057 1.670950 1.752478 1.944433 5.861609 5.894095 5.896710 8.807279 22.240392 22.386174 22.443441 22.472803 22.505818 22.535241 22.552199 22.565127 22.570978 22.586909 22.624943 22.648252 22.664527 22.675601 22.680724 22.758032 22.762823 31.533947 31.551956 41.452230 41.531384 41.550389 52.996154 217.711750 137.016873 37.167516 29.119121 29.117425 29.117194 22.045054 22.044906 15.955862 15.956238 15.958184 15.955937 15.955127 15.959833 15.953323 15.957230 15.952960 15.954482 15.953894 15.953131 15.952769 15.956046 15.954218 15.954309 15.955706 21.398159 20.479010 20.497636 20.497726 3.662801 2.348987 2.529131 2.548413 2.039236 2.013540 1.914907 1.589352 2.310965 1.650438 1.620294 1.747006 1.975810 1.815340 1.802693 1.694971 1.707272 1.543426 1.713125 1.661701 1.506516 1.637924 1.469850 1.470663 1.646621 1.525712 1.635675 1.390354 1.587139 1.635938 1.592562 1.501798 1.326914 1.426310 1.511444 1.548699 1.457062 2.011770 1.701795 1.746519 1.479538 1.593506 1.620724 1.702869 1.826376 1.613495 1.652856 1.708494 2.380665 2.141493 1.663732 2.397748 2.075111 1.400133 1.861163 1.926091 1.961495 1.685192 2.243517 1.849439 1.992493 1.975855 1.653248 1.650787 1.530513 1.588768 2.082589 2.604498 1.873159 1.499100 2.465578 1.801574 1.595630 1.654951 1.636198 1.670980 1.656307 1.847508 1.330173 1.458142 1.440201 1.320490 1.426678 1.306533 1.279432 1.447718 1.442955 1.507039 1.595324 1.906107 1.916650 1.633938 1.986107 1.843104 1.750919 1.503749 1.628150 1.541888 1.408322 1.544435 1.325296 1.440763 1.602082 1.565670 1.592051 1.363040 1.457901 1.584401 1.633202 1.530925 1.893798 1.800545 1.974402 1.709536 1.675536 1.588326 1.999405 1.902576 1.859116 1.890625 2.120596 2.318586 1.898418 2.127912 1.659271 1.932532 2.087470 2.186389 1.966394 2.031883 1.860412 1.991275 2.001489 1.996496 1.942328 2.083835 1.968252 2.436662 1.997278 2.318723 2.238446 2.223377 2.641283 1.961106 2.278610 2.349529 2.241312 2.235803 2.247457 2.371744 2.301051 1.975319 2.707405 2.789539 2.474158 2.660254 2.205270 2.068111 2.687273 2.310700 2.405154 2.927382 2.534525 2.560891 2.592818 2.535560 2.371509 2.469619 2.668075 2.653438 2.382921 2.578531 2.652520 2.660538 2.855246 2.718249 3.029965 2.637320 2.826339 2.929643 2.904636 2.855224 2.770825 2.797973 2.906744 2.948397 3.029655 2.899282 2.995289 2.968163 2.968426 3.020969 2.866063 2.858359 3.019386 2.836342 2.768664 2.913070 3.031911 2.888556 2.652141 3.165941 3.056585 2.805247 2.760992 2.753187 2.976340 3.241409 3.025317 3.037337 2.829013 2.860175 3.009462 3.012620 4.035885 4.314014 4.710432 4.998255 5.013743 6.424444 16.518253 16.518832 16.573672 34.870449 57.409275 57.404173 57.407857 57.405141 57.408471 57.406726 57.400920 57.399130 57.400560 57.385179 57.408598 57.396175 57.401241 57.403310 57.387698 57.384002 57.383494 80.071484 80.068877 105.853000 105.846139 105.845840 135.434596 561.939776 1.543425057758D+03 PT7491.600S Sat May 6 00:22:16 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl F O O O N N C C C C C C C C C C C C C 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97472 1.01012 1.08997 0.92688 1.79991 1.78634 1.80119 0.22744 0.22856 0.22789 0.88814 0.71477 0.89852 0.90072 0.64677 0.95102 1.13099 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0.15506 0.50922 0.23337 0.51530 0.25471 0.51479 0.24930 0.48866 0.15529 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 Cl F O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.040814 -0.175406 -0.402522 -0.252506 -0.445595 -0.225147 0.034790 0.269041 0.258679 -0.366674 -0.032872 0.113663 -0.293396 -0.340967 -0.314586 0.173696 -0.334520 -0.239745 -0.139299 0.171149 -0.315113 -0.371753 -0.240707 -0.198931 0.210627 0.284365 0.268011 0.251829 0.284207 0.222630 0.212155 0.263287 0.261786 0.371271 0.257416 0.229983 0.235914 0.356051 0.00000 8.30105794e-01 -2.17572243e+00 -2.45193511e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1099 -5.5301 -6.2322 8.5950 -121.4058 -164.0076 -138.0058 -9.8435 -1.2009 -2.1419 19.7339 -22.8678 3.1340 -9.8435 -1.2009 -2.1419 -43.6875 113.9275 -124.3758 -1.8340 -2.2878 -58.3336 9.1249 8.5451 -26.3234 -2.3576 -4107.7993 -3975.3647 -1607.5083 -170.9542 -39.8669 -113.3502 151.5112 -137.2331 106.4285 -1492.0048 -1010.8432 -1051.1183 36.9834 -13.3600 15.7681 0 -1549.8273693 8.207E-9 2.458E-5 14.6716614,-17.0016837,2.3300223,-7.3184175,-0.8928276,-1.5924409 C01 [X(C17H14Cl1F1N2O3)] 0.8301058 -2.1757224 -2.4519351 @ 0.000004038 -0.000004098 0.000004283 0.000008853 0.000017748 0.000052784 0.000000441 -0.000014319 -0.000003017 -0.000001296 0.000000509 -0.000003308 -0.000049618 0.000029744 -0.000011079 -0.000054970 -0.000081222 -0.000000032 -0.000016207 -0.000000370 -0.000014547 0.000041282 0.000091158 -0.000014734 0.000007674 -0.000063640 0.000020741 0.000053966 0.000031782 -0.000022213 -0.000029657 0.000038444 -0.000025881 0.000010417 0.000032984 0.000037975 0.000004079 -0.000022012 0.000015578 -0.000017093 -0.000024384 0.000006827 -0.000006449 0.000007218 0.000003264 0.000053681 -0.000006285 0.000027808 0.000067234 -0.000044656 0.000017880 0.000004241 0.000007171 0.000006527 0.000009172 0.000003957 -0.000005530 -0.000041273 -0.000041928 -0.000085354 -0.000023018 -0.000003723 -0.000015807 -0.000000889 0.000005650 0.000017933 -0.000003281 0.000003092 0.000015003 0.000011544 -0.000014583 -0.000013846 -0.000012833 0.000012256 0.000007199 -0.000014354 -0.000001795 0.000002110 0.000004986 0.000007960 -0.000003223 0.000003115 0.000004421 -0.000005322 0.000000570 0.000001449 -0.000008817 -0.000006065 0.000014368 0.000002616 -0.000014830 0.000003123 0.000005926 0.000000730 0.000000585 -0.000006313 -0.000000018 0.000000286 0.000003701 -0.000004794 0.000015544 -0.000004613 0.000004041 -0.000005821 0.000000227 0.000004659 -0.000000471 -0.000000894 0.000002329 -0.000001858 0.000000793 -0.000000407 0.000001715 -0.000004647 334.64490319999976 AuxInfo=1/0/N:23,24,21,22,18,14,10,17,15,19,16,9,20,8,11,13,12,1,2,7,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,20.2,24.1/rA:38ClFOO1ONN2C3C3CC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s6;s7s9;s4s6;s3s7s12;s8;s9;s11;s5s10;s14;s1s15s18;s2s16;s16;s20;s21;s22s23;s10;s10;s13;s14;s15;s17;s17;s18;s21;s3;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000038668 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H14ClFN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.64490319999976 0 1 AuxInfo=1/0/N:23,24,21,22,18,14,10,17,15,19,16,9,20,8,11,13,12,1,2,7,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,20.2,24.1/rA:38ClFOO1ONN2C3C3CC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s6;s7s9;s4s6;s3s7s12;s8;s9;s11;s5s10;s14;s1s15s18;s2s16;s16;s20;s21;s22s23;s10;s10;s13;s14;s15;s17;s17;s18;s21;s3;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21988.inp" -scrdir="/scratch/" chk=000038668-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 000038668 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 35 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 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 3 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000209 0.000057 0.092400 0.021997 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.991515e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2202.9734130311 276 644 276 90 90 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 0 334.64490319999976 AuxInfo=1/0/N:23,24,21,22,18,14,10,17,15,19,16,9,20,8,11,13,12,1,2,7,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,20.2,24.1/rA:38ClFOO1ONN2C3C3CC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s6;s7s9;s4s6;s3s7s12;s8;s9;s11;s5s10;s14;s1s15s18;s2s16;s16;s20;s21;s22s23;s10;s10;s13;s14;s15;s17;s17;s18;s21;s3;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.692203 0.000000 7.928557 4.646558 0.000000 8.231929 6.193086 2.726962 0.000000 6.830040 6.450422 5.806713 4.016061 0.000000 6.070573 5.806062 3.699646 2.346794 2.851916 0.000000 6.398982 2.968766 2.412523 3.277865 4.312467 3.031565 0.000000 4.640269 5.392011 4.249612 3.657856 3.304663 1.433497 3.109558 0.000000 4.121584 4.139565 4.253216 4.326747 3.709090 2.506271 2.486962 1.432169 0.000000 6.857733 7.099388 4.905865 2.794566 2.422323 1.488207 4.343485 2.523034 3.711432 0.000000 5.296151 2.926040 3.608382 4.049435 3.849983 2.994968 1.313642 2.567215 1.498920 4.249620 0.000000 6.992414 5.386427 2.446537 1.263546 3.636424 1.398555 2.421717 2.491177 3.107006 2.466525 2.998259 0.000000 6.661131 4.207705 1.429926 2.449688 4.658656 2.497402 1.484100 2.861822 2.854121 3.869050 2.400122 1.550202 0.000000 4.098141 6.558563 5.402046 4.717267 4.067964 2.451860 4.483407 1.420056 2.462842 3.001662 3.854342 3.652866 4.092224 0.000000 2.790118 4.425734 5.418615 5.728549 4.696015 3.785346 3.646380 2.457609 1.421612 4.853610 2.514422 4.491058 4.090610 2.816722 0.000000 5.553067 2.436262 4.813753 5.244242 4.238716 4.270535 2.414430 3.789609 2.560456 5.316521 1.496233 4.334924 3.782256 4.949534 3.021728 0.000000 6.647273 7.336270 6.043221 4.030573 1.469509 2.523403 4.927630 3.010069 3.914673 1.533440 4.495260 3.637359 4.870111 3.337428 4.835718 5.199847 0.000000 2.792232 6.739950 6.350091 6.023226 4.994817 3.753431 5.212837 2.464282 2.855318 4.341807 4.353458 4.881046 5.027002 1.406696 2.453967 5.207561 4.395129 0.000000 1.820498 5.786343 6.336876 6.426156 5.242909 4.250474 4.851804 2.819772 2.447836 5.093152 3.806901 5.197485 5.004498 2.421928 1.401622 4.385195 5.026461 1.410362 0.000000 6.295362 1.403785 5.215105 6.159393 5.566646 5.501199 3.049582 5.044253 3.744384 6.627673 2.558433 5.331506 4.480935 6.198718 3.995069 1.414474 6.587022 6.354468 5.377908 0.000000 5.598386 3.710759 5.951246 5.826499 3.716146 4.623156 3.553787 4.134737 3.097421 5.339976 2.524796 4.987256 4.815473 5.124610 3.382818 1.421155 4.815449 5.311583 4.539367 2.419194 0.000000 7.002455 2.400796 6.541167 7.368342 6.322706 6.716611 4.392360 6.248175 4.940464 7.719078 3.857776 6.609855 5.851529 7.340583 5.008847 2.476931 7.476267 7.389285 6.321770 1.405449 2.826632 0.000000 6.374894 4.199897 7.146130 7.085632 4.745834 6.006607 4.754855 5.528243 4.459967 6.629265 3.828396 6.328804 6.111427 6.446785 4.526278 2.466993 5.949713 6.502446 5.615484 2.797019 1.410450 2.448864 0.000000 7.037494 3.692088 7.399337 7.770344 5.967682 6.925460 5.093196 6.446137 5.226328 7.713342 4.349303 7.033352 6.548258 7.443219 5.228052 2.854064 7.194933 7.450630 6.422270 2.425115 2.446924 1.412226 1.415224 0.000000 6.971371 7.936203 5.445228 3.412376 3.385802 2.148021 5.167121 2.935112 4.305371 1.107617 5.068556 3.125142 4.473955 2.929951 5.298551 6.220657 2.167005 4.265154 5.270733 7.534867 6.268863 8.666403 7.575822 8.678555 0.000000 7.876452 7.345517 4.760263 2.234470 2.703710 2.073884 4.493197 3.387192 4.439505 1.102588 4.664833 2.436495 3.973946 4.043119 5.704101 5.699404 2.174810 5.403418 6.088068 6.925004 5.774616 7.998699 7.010341 8.029263 1.786752 0.000000 5.976872 4.432941 2.038924 3.245841 5.182758 2.722709 2.158286 2.648587 2.658109 4.169392 2.664595 2.203839 1.108347 3.630384 3.654545 4.107857 5.187680 4.406967 4.396806 4.798893 5.167055 6.201632 6.492250 6.931190 4.568842 4.496595 0.000000 4.954985 7.509952 5.776246 4.738412 4.334286 2.661440 5.199526 2.178056 3.453586 2.772499 4.740405 3.870970 4.584698 1.094406 3.911070 5.898372 3.277347 2.162800 3.413406 7.173979 6.031012 8.331154 7.357006 8.406831 2.308223 3.794047 4.166171 0.000000 2.921817 3.848664 5.812515 6.422334 5.334274 4.675108 3.869695 3.448233 2.176937 5.787218 2.703667 5.209563 4.589049 3.910383 1.093684 2.730220 5.692239 3.443401 2.171451 3.396901 3.155651 4.265943 4.069705 4.550042 6.318780 6.566477 4.213581 5.004738 0.000000 5.774737 7.431674 6.513709 4.807145 2.126034 2.867294 5.239349 2.821484 3.691110 2.195914 4.575143 4.181122 5.221732 2.763638 4.322592 5.231398 1.109180 3.585478 4.271773 6.645782 4.770291 7.511274 5.891280 7.180574 2.505419 3.104472 5.333262 2.774440 5.217876 0.000000 7.568335 8.372170 6.877076 4.593459 2.145590 3.447541 5.925017 4.063806 5.023583 2.144358 5.567580 4.447042 5.803559 4.233070 5.914458 6.220136 1.110037 5.272343 6.012084 7.592432 5.740110 8.419708 6.770717 8.051638 2.477577 2.452370 6.163584 3.958416 6.772081 1.800920 0.000000 2.925235 7.779648 7.287635 6.881660 5.802459 4.629556 6.286195 3.456533 3.948775 5.019313 5.446674 5.795503 6.010115 2.179079 3.443208 6.270703 5.027757 1.093546 2.181258 7.401088 6.301709 8.395200 7.432246 8.406279 4.738568 6.102421 5.331285 2.499713 4.344159 4.121217 5.765617 0.000000 5.383883 4.594106 6.050725 5.485555 2.803366 4.041500 3.768500 3.582054 2.850546 4.540688 2.702446 4.655905 4.798351 4.454577 3.241690 2.165023 3.835250 4.727796 4.183495 3.408560 1.095534 3.921886 2.182869 3.444211 5.437782 5.055312 5.128221 5.275539 3.338275 3.737191 4.734815 5.673563 0.000000 8.636302 5.124959 0.996154 2.247109 5.642650 3.814434 2.772925 4.640681 4.758781 4.802806 4.019430 2.429708 1.976226 5.842586 6.036284 5.130369 5.942438 6.912542 6.974422 5.567701 6.148863 6.818541 7.303128 7.594145 5.407033 4.439388 2.834476 6.124736 6.456472 6.566216 6.671115 7.855208 6.200703 0.000000 7.740703 2.605482 7.041095 8.136136 7.372806 7.638887 5.093631 7.181736 5.849725 8.700706 4.721068 7.416001 6.519549 8.281593 5.868974 3.453777 8.528908 8.295871 7.176156 2.163350 3.920061 1.093856 3.452178 2.195602 9.644031 8.940870 6.851701 9.283171 5.048609 8.580655 9.475982 9.293341 5.015222 7.336522 0.000000 6.732939 5.294717 8.038966 7.694255 4.839801 6.524875 5.661317 6.066440 5.141937 6.939811 4.698520 6.986834 6.952241 6.858023 5.150530 3.455210 6.040133 6.876676 6.068825 3.891856 2.175042 3.440871 1.094853 2.180176 7.863808 7.335023 7.339444 7.707162 4.775738 5.935400 6.739693 7.725674 2.515902 8.141313 4.361736 0.000000 7.814673 4.570528 8.435821 8.792144 6.835484 7.981148 6.161840 7.505087 6.294156 8.707268 5.444164 8.096631 7.625884 8.462411 6.217967 3.949048 8.099571 8.412436 7.352019 3.418297 3.441425 2.172639 2.184043 1.094993 9.680514 9.003938 8.019767 9.423332 5.489132 8.074696 8.899955 9.330848 4.353884 8.601871 2.529992 2.517455 0.000000 7.274178 7.016094 6.728073 4.906982 0.988939 3.832176 5.131333 4.187806 4.485170 3.267523 4.590360 4.607368 5.600316 4.828784 5.318349 4.718630 2.032551 5.623272 5.821273 5.996704 3.927016 6.564312 4.714351 6.005431 4.136009 3.481920 6.138108 5.078201 5.870713 2.533608 2.324254 6.363172 2.983945 6.524518 7.623705 4.589321 6.760481 0.000000 C17H14ClFN2O3 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 0 334.64490319999976 AuxInfo=1/0/N:23,24,21,22,18,14,10,17,15,19,16,9,20,8,11,13,12,1,2,7,6,5,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,20.2,24.1/rA:38ClFOO1ONN2C3C3CC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s6;s7s9;s4s6;s3s7s12;s8;s9;s11;s5s10;s14;s1s15s18;s2s16;s16;s20;s21;s22s23;s10;s10;s13;s14;s15;s17;s17;s18;s21;s3;s22;s23;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2217085 0.2021582 0.1476850 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= 15576 NPrTT= 79946 LenC2= 13605 LenP2D= 43283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.39D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 269 269 269 269 269 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1549.45508459742 -1549.26349148805 0.191593109368 -1549.64351530807 -0.380023820018 -1549.66061835717 -0.017103049098 -1549.81679162743 -0.156173270260 -1549.82509759234 -0.008305964912 -1549.82688062782 -0.001783035475 -1549.82719205461 -0.000311426795 -1549.82723945755 -0.000047402940 -1549.82733337255 -0.000093914996 -1549.82733102757 0.000002344975 -1549.82733432374 -0.000003296172 -1549.82733429390 0.000000029845 -1549.82733440505 -0.000000111151 -1549.82733440825 -0.000000003204 -1549.82733440868 -0.000000000424 -1549.82733440870 -0.000000000024 -1549.82733440886 -0.000000000154 -1549.82733441 18 1.543425222585e+03 -8.046099094192e+03 2.749873124168e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510397. IVT= 250918 IEndB= 250918 NGot= 939524096 MDV= 208640528 LenX= 208640528 LenY= 208563911 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= 38226 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741270895. 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= 38226 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= 1.67D-14 1.00D-09 XBig12= 5.44D+02 9.18D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.73D+02 1.98D+00. 114 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 7.55D-01 1.51D-01. 114 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 6.34D-04 2.28D-03. 101 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.38D-07 3.17D-05. 20 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.75D-11 6.50D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 3.46D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.10D-14 Solved reduced A of dimension 580 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.589 -9.442 239.145 -5.090 12.217 169.599 462.808 -34.981 485.553 -0.502 52.108 314.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4765.100S Sat May 6 00:42:30 2017 -100.71831 -24.27220 -18.78404 -18.75971 -18.75456 -14.06651 -14.00952 -10.01768 -9.99774 -9.98961 -9.98758 -9.98519 -9.97394 -9.97103 -9.95693 -9.95377 -9.94667 -9.94444 -9.94334 -9.93649 -9.92707 -9.92448 -9.92385 -9.92064 -9.19729 -7.02315 -7.00929 -7.00890 -1.10286 -0.98025 -0.95094 -0.93435 -0.89718 -0.85895 -0.82892 -0.79673 -0.77985 -0.72987 -0.72127 -0.70495 -0.69287 -0.68931 -0.64991 -0.61782 -0.59711 -0.58409 -0.56884 -0.56433 -0.54065 -0.51936 -0.50437 -0.49118 -0.48359 -0.47217 -0.46641 -0.45276 -0.44893 -0.44038 -0.43559 -0.42759 -0.42033 -0.41055 -0.40519 -0.40070 -0.39544 -0.39081 -0.37757 -0.37461 -0.37155 -0.35795 -0.35201 -0.34781 -0.34277 -0.33959 -0.32619 -0.31819 -0.30926 -0.30481 -0.30199 -0.28421 -0.28050 -0.26501 -0.26323 -0.24681 -0.24033 -0.23289 -0.23130 -0.22414 -0.22202 -0.21016 -0.09882 -0.07679 -0.06731 -0.04808 -0.04135 -0.03065 -0.01245 0.01103 0.04698 0.05591 0.06126 0.07293 0.08222 0.08851 0.09216 0.10101 0.10783 0.11285 0.11617 0.12203 0.12318 0.12593 0.13302 0.13576 0.14645 0.15699 0.16181 0.16387 0.17168 0.17728 0.18409 0.19478 0.19746 0.20311 0.21051 0.21666 0.22872 0.23418 0.23729 0.24602 0.25318 0.25992 0.26193 0.26782 0.27090 0.28083 0.28996 0.29368 0.29924 0.30435 0.31290 0.32623 0.32826 0.33491 0.33824 0.34275 0.34760 0.35131 0.35924 0.36203 0.36722 0.36812 0.37338 0.37507 0.38899 0.38999 0.39710 0.39957 0.40688 0.41218 0.41762 0.42306 0.43312 0.44157 0.44956 0.45555 0.46571 0.47718 0.49135 0.49337 0.50058 0.50862 0.51439 0.52208 0.53334 0.53787 0.55878 0.56409 0.57326 0.58097 0.59049 0.60299 0.60453 0.61504 0.62009 0.62815 0.64399 0.65572 0.67274 0.68227 0.68375 0.69305 0.70072 0.70716 0.71842 0.74905 0.76019 0.77368 0.78253 0.80012 0.80666 0.83087 0.84493 0.84943 0.87407 0.88004 0.88998 0.89532 0.90223 0.91194 0.92773 0.93594 0.94489 0.95994 0.96206 0.96735 0.97315 0.99624 0.99904 1.01091 1.02021 1.03561 1.05447 1.06320 1.07866 1.09157 1.09826 1.10943 1.12333 1.13623 1.14267 1.18937 1.19638 1.20472 1.21967 1.23222 1.28043 1.29734 1.32194 1.36049 1.43472 1.46570 1.49353 1.56457 1.63504 1.67095 1.75246 1.94444 5.86156 5.89407 5.89669 8.80726 22.24039 22.38617 22.44345 22.47280 22.50582 22.53524 22.55220 22.56513 22.57098 22.58691 22.62494 22.64825 22.66453 22.67560 22.68073 22.75803 22.76282 31.53396 31.55197 41.45222 41.53138 41.55039 52.99615 217.71174 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 Cl F O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.040782 -0.175399 -0.402535 -0.252575 -0.445614 -0.225319 0.034790 0.269141 0.258471 -0.366682 -0.032875 0.114015 -0.293553 -0.340804 -0.314600 0.173977 -0.334519 -0.239806 -0.139306 0.171102 -0.315212 -0.371825 -0.240772 -0.198913 0.210628 0.284339 0.268037 0.251786 0.284229 0.222634 0.212152 0.263306 0.261793 0.371283 0.257447 0.230011 0.235896 0.356053 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 24 Cl F O O O N N C C C C C C C C C C C C C C C C C -0.040782 -0.175399 -0.031252 -0.252575 -0.089561 -0.225319 0.034790 0.269141 0.258471 0.128284 -0.032875 0.114015 -0.025516 -0.089017 -0.030371 0.173977 0.100266 0.023501 -0.139306 0.171102 -0.053419 -0.114378 -0.010761 0.036984 0.00000 6.69841594e-01 1.94224950e+00 2.68604836e+00 2.53588975e+02 -9.44241855e+00 2.39144640e+02 -5.08977429e+00 1.22167395e+01 1.69599397e+02 -5.7593 -3.6424 0.0014 0.0017 0.0017 4.9744 21.0493 36.5546 42.1994 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 21.0015 36.4903 42.1596 50.2521 60.7211 77.4403 97.2802 104.4629 137.7421 149.7256 165.6735 182.7024 189.9610 213.7085 232.8734 256.2648 281.1190 298.6163 301.4621 319.6433 347.5325 371.3461 385.2132 405.7624 412.4238 426.1994 436.6891 471.6884 485.2896 502.0229 513.0075 530.9407 537.4020 590.8283 608.0998 629.9104 667.5832 680.2511 691.4966 734.8404 754.0109 768.0842 778.6539 785.3205 807.9142 820.3501 846.5998 865.0071 877.8831 892.4497 916.1649 929.5224 944.8578 950.6402 958.0077 984.1139 1016.9729 1033.4207 1042.4544 1071.0795 1085.9926 1094.7161 1099.3460 1129.3221 1165.7235 1171.5885 1176.0857 1195.4499 1197.7203 1221.1327 1249.4560 1263.5853 1267.3719 1274.4876 1286.7927 1301.6292 1328.2517 1369.0633 1372.4312 1377.4916 1387.8783 1400.0826 1407.9973 1431.2661 1463.8997 1474.2940 1476.8952 1481.5783 1549.3141 1574.7541 1584.5143 1592.2763 1612.3499 1616.3485 2956.7427 2990.3194 2997.1653 3010.3141 3084.3912 3134.5723 3146.9013 3150.3070 3162.9438 3165.0336 3175.7959 3178.9310 3490.7867 3585.7783 7.0842 6.2049 5.6430 7.5457 5.7673 7.6265 4.7088 8.1662 6.0973 5.8477 1.6423 5.8292 2.0508 5.7255 3.0601 6.7383 4.0510 6.3225 3.6693 4.5530 3.6118 4.4830 8.0483 4.9632 2.6175 3.3841 4.1040 3.9607 5.4942 4.1630 5.1481 4.9304 5.9457 3.2770 6.1166 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