Gaussian 09 GINC-KIMIK2132 CBGUSER 000024429 EM64L-G09RevD.01 28-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 275.04659999999984 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,8,9,7,10,11,12,1,2,5,6,4,3/E:(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1/rA:32ClClOO1NNCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s5;s6;s3s10;s3s4s6;s1s8;s2s9;s10;s11;s15;s16s17;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6237.inp" -scrdir="/scratch/" chk=000024429.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 000024429 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 13 13 14 14 15 15 16 16 17 17 18 13 14 11 12 12 7 8 9 7 10 12 19 20 13 21 22 14 23 24 11 15 16 25 26 27 28 17 29 18 30 18 31 32 1.78 1.7799 1.387 1.4071 1.2251 1.4648 1.4657 1.4647 1.4411 1.378 1.3854 1.0979 1.0907 1.5209 1.0937 1.0978 1.5208 1.0937 1.098 1.3799 1.3792 1.3789 1.0946 1.0906 1.0946 1.0898 1.3974 1.0833 1.3978 1.0837 1.4089 1.0869 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 7 8 7 7 10 5 5 5 6 6 19 5 5 5 13 13 21 5 5 5 14 14 23 6 6 11 3 3 10 3 3 4 1 1 1 8 8 25 2 2 2 9 9 27 10 10 17 11 11 18 15 15 18 16 16 17 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 8 9 9 10 12 12 6 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 11 15 15 10 16 16 4 6 6 8 25 26 25 26 26 9 27 28 27 28 28 17 29 29 18 30 30 18 31 31 17 32 32 102.8579 111.6065 109.9741 109.7028 124.5256 127.5739 107.9006 110.4299 110.5574 114.5805 108.0463 105.3577 107.5515 109.9964 110.6937 111.4383 105.9184 110.4575 108.1793 110.0085 111.4505 111.3724 105.4746 110.2258 108.1337 106.0165 131.6764 122.3072 112.6736 125.6416 121.6848 122.2972 110.5515 127.1513 110.283 107.7481 103.7683 111.8237 113.7133 109.0563 110.2873 107.8134 103.0934 111.9531 113.9697 109.2117 117.0229 122.5352 120.4413 117.3297 121.6836 120.9868 120.8362 119.7189 119.4448 120.8192 119.7121 119.4687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 10 10 10 12 12 12 7 7 12 12 7 7 10 10 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 15 15 6 6 11 11 3 3 10 10 10 10 29 29 11 11 30 30 15 15 31 31 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 11 11 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 16 4 6 6 19 20 6 19 20 13 21 22 13 21 22 14 23 24 14 23 24 5 19 20 5 19 20 11 15 11 15 3 4 3 4 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 3 16 3 16 17 29 17 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 -0.003 179.9824 -179.9566 0.0084 -61.4102 58.1116 179.8278 176.5991 -63.879 57.8372 178.9336 62.2251 -58.2142 -58.9195 -175.6281 63.9326 -55.8045 -172.43 66.7159 -178.9194 64.4551 -56.399 -90.0011 148.9704 34.2371 89.9626 -31.0659 -145.7993 179.9782 -0.0268 0.0085 -179.9964 -179.9793 -0.0164 -0.0108 179.9521 -179.3283 -59.4559 64.6021 -59.6703 60.2021 -175.7399 57.2445 177.1169 -58.8251 -179.3274 -59.2845 65.2898 -59.0201 61.0228 -174.4029 57.4779 177.5208 -57.9049 -0.0034 -179.9894 -179.999 0.0149 179.9898 0.2656 -0.0157 -179.74 -179.9902 0.0029 -0.0061 179.9871 0.0087 -179.9196 179.7391 -0.1892 -0.0008 179.9819 -179.994 -0.0113 -0.0007 -179.9835 179.9278 -0.055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51778 LenC2= 9137 LenP2D= 29193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.56D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00189 0.00413 0.00448 0.00507 0.01061 0.01541 0.01666 0.01834 0.02028 0.02065 0.02067 0.02149 0.02164 0.02244 0.02246 0.02267 0.02293 0.04203 0.04427 0.04856 0.05128 0.05528 0.05630 0.05767 0.05827 0.05930 0.06295 0.06805 0.09052 0.09524 0.10564 0.12637 0.12833 0.13375 0.15537 0.15896 0.15967 0.15998 0.16001 0.16010 0.16038 0.16351 0.20663 0.21095 0.21623 0.21842 0.22003 0.22327 0.22682 0.23324 0.23803 0.24452 0.24970 0.25104 0.25357 0.27360 0.27704 0.28353 0.30420 0.31529 0.33801 0.33857 0.34126 0.34293 0.34341 0.34448 0.34578 0.34696 0.34809 0.34925 0.35176 0.35187 0.35576 0.35787 0.36847 0.37255 0.38915 0.39717 0.41089 0.42752 0.43047 0.43645 0.45920 0.47483 0.48172 0.48552 0.49518 0.51879 0.94299 RFO step: Lambda=-6.22123011D-08. 1 2 3 0.00198382 0.00000247 0.00000000 0.00000176 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 3.57284 3.57547 2.68011 2.72991 2.34409 2.78165 2.80052 2.79704 2.77324 2.67458 2.66626 2.10146 2.08912 2.90126 2.08619 2.09850 2.90376 2.08665 2.09943 2.67852 2.65541 2.63769 2.07737 2.08044 2.07812 2.08046 2.68007 2.06425 2.68216 2.06526 2.67880 2.06916 2.06825 1.86932 2.02504 2.01166 2.03569 2.22958 2.12668 1.92685 1.96763 1.97266 1.88790 1.83672 1.90507 1.89178 1.90724 1.91050 1.95578 1.90546 1.91793 1.86609 1.92745 1.90325 1.96060 1.90061 1.91089 1.85902 1.85353 2.32345 2.10619 1.91417 2.22136 2.14765 2.16622 1.86086 2.25609 1.91251 1.85797 1.83958 1.95113 1.96456 1.93156 1.91143 1.85488 1.83745 1.95389 1.96677 1.93221 2.04352 2.12530 2.11430 2.03146 2.11925 2.13248 2.12223 2.07831 2.08264 2.11532 2.08054 2.08732 -0.00017 -3.13883 -3.13233 0.00559 -1.14934 0.93092 3.02562 2.66507 -1.53786 0.55685 2.31190 0.22597 -1.84119 -1.51191 2.68534 0.61818 -1.59468 2.60071 0.54407 2.22395 0.13615 -1.92048 -1.17523 2.95038 0.92315 1.98070 -0.17688 -2.20411 -3.11962 0.01428 0.00898 -3.14030 3.12038 -0.02513 -0.00911 3.12856 3.10484 -1.12284 1.06394 -1.08930 0.96620 -3.13021 0.95214 3.00765 -1.08876 3.13288 -1.09762 1.09398 -1.06091 0.99177 -3.09981 0.96528 3.01797 -1.07362 -0.00529 3.13352 -3.14036 -0.00155 -3.12913 0.02494 0.00388 -3.12523 3.13734 -0.00281 -0.00096 -3.14110 -0.00386 -3.14101 3.12534 -0.01182 0.00099 3.14125 3.14113 -0.00180 0.00146 -3.13879 3.13860 -0.00165 -0.00002 -0.00004 0.00005 0.00003 -0.00003 0.00002 -0.00005 -0.00002 -0.00003 -0.00004 0.00004 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00005 -0.00006 0.00001 0.00003 -0.00004 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00012 -0.00023 0.00001 0.00004 0.00002 -0.00016 0.00006 -0.00013 0.00010 0.00001 -0.00002 0.00006 0.00003 0.00002 0.00001 -0.00002 0.00008 -0.00004 0.00013 0.00008 0.00000 0.00002 0.00001 0.00004 0.00000 0.00008 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00019 -0.00019 0.00001 0.00005 -0.00008 0.00003 0.00015 0.00011 -0.00008 -0.00006 -0.00012 -0.00001 -0.00005 -0.00004 -0.00006 0.00022 -0.00003 -0.00004 0.00004 -0.00017 0.00010 0.00007 -0.00002 -0.00003 -0.00002 -0.00003 0.00005 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00018 0.00000 0.00011 0.00003 -0.00020 -0.00009 0.00013 0.00009 0.00004 -0.00010 -0.00017 0.00004 -0.00006 0.00009 -0.00003 -0.00004 -0.00004 0.00008 0.00003 0.00001 -0.00004 0.00004 0.00000 -0.00004 0.00003 -0.00002 0.00004 0.00001 -0.00015 -0.00004 -0.00003 -0.00017 -0.00006 -0.00006 -0.00123 -0.00145 -0.00134 -0.00128 -0.00150 -0.00139 0.00311 0.00311 0.00319 0.00301 0.00301 0.00309 -0.00028 -0.00047 -0.00037 -0.00007 -0.00026 -0.00015 0.00025 0.00042 0.00006 0.00023 -0.00022 -0.00026 -0.00004 -0.00008 -0.00032 -0.00019 -0.00045 -0.00026 -0.00013 -0.00039 -0.00020 -0.00007 -0.00033 -0.00082 -0.00068 -0.00084 -0.00097 -0.00083 -0.00099 -0.00097 -0.00083 -0.00099 -0.00005 -0.00001 -0.00019 -0.00015 -0.00004 0.00009 0.00015 0.00028 0.00008 0.00007 0.00003 0.00002 -0.00005 -0.00005 -0.00017 -0.00018 0.00008 0.00006 0.00009 0.00008 -0.00007 -0.00006 -0.00006 -0.00005 0.00001 -0.00006 0.00007 0.00004 -0.00003 0.00005 -0.00016 0.00002 -0.00007 -0.00007 0.00005 -0.00003 -0.00003 0.00003 0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00002 -0.00003 -0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00003 -0.00001 -0.00004 -0.00001 0.00000 -0.00002 0.00008 0.00003 0.00012 0.00008 -0.00007 0.00000 -0.00003 -0.00006 0.00002 0.00004 0.00004 0.00000 -0.00004 0.00013 0.00004 -0.00004 0.00000 -0.00008 -0.00004 -0.00011 0.00015 -0.00012 0.00011 0.00000 0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00009 0.00012 -0.00004 0.00003 0.00002 -0.00004 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00003 -0.00003 -0.00001 0.00004 -0.00003 -0.00006 0.00000 0.00007 0.00010 0.00008 0.00006 -0.00026 -0.00028 -0.00031 -0.00090 -0.00090 -0.00091 -0.00056 -0.00056 -0.00057 0.00058 0.00082 0.00080 0.00023 0.00047 0.00045 -0.00034 -0.00026 -0.00030 -0.00057 -0.00050 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0.00002 0.00011 0.00001 -0.00022 -0.00007 0.00013 0.00008 0.00005 -0.00018 -0.00005 -0.00001 -0.00003 0.00011 -0.00008 -0.00003 -0.00002 0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00008 0.00004 0.00008 -0.00005 0.00005 0.00002 -0.00044 -0.00034 -0.00037 -0.00213 -0.00235 -0.00225 -0.00185 -0.00207 -0.00196 0.00369 0.00393 0.00399 0.00324 0.00348 0.00354 -0.00062 -0.00073 -0.00067 -0.00063 -0.00075 -0.00068 0.00011 0.00029 0.00012 0.00031 -0.00011 -0.00007 -0.00013 -0.00008 -0.00014 0.00001 -0.00025 0.00003 0.00017 -0.00008 -0.00003 0.00011 -0.00014 -0.00040 -0.00033 -0.00052 -0.00078 -0.00071 -0.00090 -0.00079 -0.00072 -0.00091 -0.00007 0.00000 -0.00022 -0.00016 -0.00003 0.00005 0.00017 0.00025 0.00011 0.00006 0.00003 -0.00002 -0.00007 -0.00005 -0.00015 -0.00013 0.00007 0.00005 0.00012 0.00010 -0.00006 -0.00003 -0.00007 -0.00005 3.57273 3.57518 2.68019 2.72999 2.34407 2.78154 2.80042 2.79693 2.77327 2.67452 2.66628 2.10149 2.08912 2.90132 2.08621 2.09848 2.90380 2.08662 2.09956 2.67858 2.65538 2.63768 2.07738 2.08046 2.07812 2.08052 2.68012 2.06425 2.68220 2.06526 2.67875 2.06917 2.06826 1.86931 2.02532 2.01150 2.03582 2.22971 2.12652 1.92688 1.96775 1.97271 1.88784 1.83670 1.90499 1.89176 1.90715 1.91060 1.95576 1.90564 1.91790 1.86597 1.92745 1.90297 1.96085 1.90055 1.91098 1.85900 1.85355 2.32340 2.10620 1.91414 2.22139 2.14765 2.16621 1.86084 2.25613 1.91269 1.85799 1.83969 1.95114 1.96435 1.93149 1.91156 1.85496 1.83750 1.95371 1.96673 1.93221 2.04349 2.12540 2.11423 2.03143 2.11922 2.13253 2.12225 2.07829 2.08263 2.11534 2.08052 2.08732 -0.00018 -3.13890 -3.13230 0.00567 -1.14939 0.93097 3.02565 2.66463 -1.53820 0.55648 2.30977 0.22362 -1.84344 -1.51376 2.68328 0.61621 -1.59099 2.60464 0.54806 2.22719 0.13963 -1.91695 -1.17584 2.94964 0.92248 1.98007 -0.17763 -2.20479 -3.11951 0.01457 0.00910 -3.14000 3.12027 -0.02520 -0.00924 3.12847 3.10470 -1.12283 1.06369 -1.08927 0.96638 -3.13029 0.95211 3.00776 -1.08890 3.13248 -1.09795 1.09346 -1.06169 0.99106 -3.10071 0.96450 3.01725 -1.07453 -0.00536 3.13351 -3.14058 -0.00171 -3.12917 0.02499 0.00404 -3.12498 3.13745 -0.00275 -0.00092 -3.14112 -0.00392 -3.14106 3.12519 -0.01194 0.00106 3.14130 3.14125 -0.00170 0.00140 -3.13882 3.13852 -0.00170 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000014 0.009587 0.001984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.334755e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 13 13 14 14 15 15 16 16 17 17 18 13 14 11 12 12 7 8 9 7 10 12 19 20 13 21 22 14 23 24 11 15 16 25 26 27 28 17 29 18 30 18 31 32 1.8907 1.8921 1.4183 1.4446 1.2404 1.472 1.482 1.4801 1.4675 1.4153 1.4109 1.112 1.1055 1.5353 1.104 1.1105 1.5366 1.1042 1.111 1.4174 1.4052 1.3958 1.0993 1.1009 1.0997 1.1009 1.4182 1.0924 1.4193 1.0929 1.4176 1.095 1.0945 -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 = -0.0001|-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 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 11 7 7 8 7 7 10 5 5 5 6 6 19 5 5 5 13 13 21 5 5 5 14 14 23 6 6 11 3 3 10 3 3 4 1 1 1 8 8 25 2 2 2 9 9 27 10 10 17 11 11 18 15 15 18 16 16 17 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 8 9 9 10 12 12 6 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 11 15 15 10 16 16 4 6 6 8 25 26 25 26 26 9 27 28 27 28 28 17 29 29 18 30 30 18 31 31 17 32 32 107.1039 116.0263 115.2598 116.6363 127.7457 121.8496 110.4004 112.7368 113.0252 108.1686 105.2364 109.1527 108.3909 109.277 109.4638 112.0578 109.1746 109.8891 106.9191 110.4345 109.0483 112.3341 108.8968 109.4858 106.5139 106.1992 133.1236 120.6758 109.6741 127.2746 123.051 124.1155 106.6196 129.2645 109.5786 106.4537 105.4003 111.7914 112.5612 110.6702 109.5169 106.2769 105.278 111.9499 112.6877 110.7077 117.085 121.7704 121.1406 116.3942 121.4238 122.182 121.5947 119.0783 119.3265 121.1989 119.2063 119.5948 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 10 10 10 12 12 12 7 7 12 12 7 7 10 10 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 15 15 6 6 11 11 3 3 10 10 10 10 29 29 11 11 30 30 15 15 31 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 11 11 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 16 4 6 6 19 20 6 19 20 13 21 22 13 21 22 14 23 24 14 23 24 5 19 20 5 19 20 11 15 11 15 3 4 3 4 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 3 16 3 16 17 29 17 29 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 -0.0099 -179.8415 -179.4695 0.3203 -65.8525 53.3377 173.3555 152.6971 -88.1127 31.9051 132.4623 12.9473 -105.4926 -86.6263 153.8588 35.4189 -91.3683 149.0096 31.1732 127.4229 7.8008 -110.0356 -67.3356 169.0442 52.8924 113.4858 -10.1344 -126.2862 -178.7413 0.8182 0.5143 -179.9262 178.7848 -1.44 -0.5223 179.253 177.8942 -64.334 60.9591 -62.4124 55.3594 -179.3475 54.5537 172.3255 -62.3814 179.5008 -62.889 62.6805 -60.7857 56.8244 -177.606 55.3067 172.9169 -61.5136 -0.3029 179.5373 -179.9291 -0.0889 -179.2862 1.429 0.222 -179.0628 179.7561 -0.1611 -0.0548 -179.972 -0.2211 -179.9666 179.0685 -0.677 0.0568 179.9801 179.9734 -0.1033 0.0835 -179.8395 179.8285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 275.04659999999984 AuxInfo=1/0/N:17,18,15,16,13,14,8,9,7,10,11,12,1,2,5,6,4,3/E:(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1/rA:32ClClOO1NNCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s5;s6;s3s10;s3s4s6;s1s8;s2s9;s10;s11;s15;s16s17;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.915358 0.000000 6.093681 8.128007 0.000000 4.895815 7.210750 2.307150 0.000000 4.030985 4.030028 4.417499 3.633215 0.000000 5.358310 5.843519 2.295231 2.338894 2.386650 0.000000 5.135378 4.469241 3.695643 3.008647 1.464786 1.441115 0.000000 2.712622 5.106710 4.304700 3.132312 1.465731 2.864839 2.423867 0.000000 4.484633 2.712538 5.818804 4.788071 1.464703 3.677247 2.399317 2.396103 0.000000 6.235228 6.451232 2.302951 3.424951 3.262603 1.377962 2.495315 3.900312 4.535355 0.000000 6.600778 7.782911 1.386998 3.364523 4.325089 2.202795 3.598845 4.595526 5.703511 1.379937 0.000000 5.247062 6.979864 1.407097 1.225105 3.303402 1.385444 2.535989 3.174992 4.624800 2.234236 2.184559 0.000000 1.779977 5.305470 5.542650 4.516455 2.446643 4.244931 3.763767 1.520886 2.838634 5.072984 5.750259 4.570852 0.000000 5.954493 1.779861 6.397990 5.693564 2.445934 4.117905 2.811296 3.746465 1.520817 4.681963 6.010444 5.317029 4.241230 0.000000 7.016753 6.206840 3.607243 4.755081 3.713639 2.515630 3.115786 4.673675 4.747118 1.379216 2.416787 3.594264 5.646748 4.506610 0.000000 7.677288 8.806986 2.460529 4.668903 5.513742 3.523029 4.854310 5.833558 6.868704 2.409278 1.378937 3.532781 6.856074 7.039808 2.841362 0.000000 8.039209 7.434829 4.130777 5.753422 5.034822 3.709229 4.492889 5.890085 6.085819 2.367770 2.752762 4.535200 6.764560 5.789576 1.397408 2.440678 0.000000 8.333364 8.639224 3.689801 5.718550 5.795499 4.095910 5.201798 6.382694 7.018507 2.746316 2.371739 4.511402 7.297899 6.929973 2.440547 1.397797 1.408936 0.000000 5.259257 4.636214 4.013311 2.741508 2.116666 2.064550 1.097862 2.673186 2.689077 3.312752 4.219759 2.688459 4.086743 3.228578 4.077713 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6.083248 2.793356 3.971781 3.140951 4.173135 2.208665 4.015120 5.428627 5.359561 4.548057 1.100933 3.411400 6.242303 4.560422 5.847423 4.044475 2.529094 4.877158 4.698349 3.101718 2.559551 4.569694 4.276293 1.810410 0.000000 6.132440 4.685579 4.505291 5.346185 3.164489 2.949754 3.128290 4.263542 3.666558 2.187268 3.452713 4.272029 4.325280 3.014749 1.092354 3.988089 2.192471 3.466917 4.225568 2.865119 4.581284 5.208034 4.535788 4.277743 3.781590 4.436240 2.920768 2.388158 0.000000 7.625827 9.648363 2.831340 5.204848 6.515191 4.436144 5.876357 6.738300 7.798798 3.463713 2.175623 4.191463 6.727788 7.818260 3.988620 1.092891 3.471777 2.204830 6.417576 6.213328 6.158022 7.794791 8.531725 8.327221 5.788835 7.500654 7.632865 7.321659 5.080896 0.000000 7.556710 6.747836 5.272322 6.927694 5.516341 4.728706 5.418617 6.335097 6.116125 3.403584 3.869210 5.701949 6.004591 5.290939 2.172493 3.454617 1.094953 2.174592 6.462047 5.222071 6.484458 7.377545 6.878639 6.786086 5.131111 6.142879 4.895552 4.669316 2.515403 4.368867 0.000000 8.199087 8.972198 4.674580 6.884874 6.813904 5.275939 6.450620 7.319642 7.793801 3.895365 3.389649 5.681975 7.008955 7.320010 3.458357 2.174485 2.177104 1.094472 7.303716 6.503318 7.102938 8.428330 8.545432 8.438971 5.981165 7.464030 6.956489 6.735297 4.360807 2.535656 2.494373 0.000000 0.3317193 0.2129585 0.1701505 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 51778 LenC2= 9179 LenP2D= 29242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.88D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 215 215 215 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1644.29946367157 -1644.14255695336 0.156906718204 -1644.49644035886 -0.353883405495 -1644.51090163958 -0.014461280719 -1644.60701472688 -0.096113087302 -1644.61246686420 -0.005452137322 -1644.61314156029 -0.000674696090 -1644.61323272197 -0.000091161681 -1644.61324090949 -0.000008187518 -1644.61344981466 -0.000208905170 -1644.61344984999 -0.000000035325 -1644.61345000596 -0.000000155975 -1644.61345036029 -0.000000354329 -1644.61345039212 -0.000000031830 -1644.61345039436 -0.000000002242 -1644.61345039451 -0.000000000153 -1644.61345039450 0.000000000019 -1644.61345039454 -0.000000000041 -1644.61345039 18 1.640085925490e+03 -6.983850561934e+03 2.144879598665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400078. IVT= 172278 IEndB= 172278 NGot= 4160749568 MDV= 3843044691 LenX= 3843044691 LenY= 3842994074 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.73920670e-01 -1.92932693e+00 -4.46693432e-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 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003303118 0.042083843 -0.005481012 -0.039037268 -0.019906456 0.002167739 -0.000068423 -0.001874125 -0.000568513 -0.016988720 0.021658403 0.017041640 0.000139342 -0.011437519 -0.009251373 0.002040231 -0.000482271 0.002878340 0.008520479 0.016026055 0.005580987 0.000955022 0.005321918 -0.012731499 0.002005001 -0.018148431 -0.003168623 -0.007916500 -0.011498447 -0.003589726 0.040624656 0.000005752 -0.015596487 -0.023088178 0.019015109 0.019424851 -0.003526812 -0.023733209 -0.001861187 0.020833402 0.003062240 0.001685729 -0.003107199 -0.014195804 -0.004559068 0.012747937 0.006712296 -0.001944022 0.008227170 -0.005570349 -0.004651474 0.004169194 -0.009801898 -0.005734468 -0.003109407 0.005021397 0.011944422 -0.004255700 -0.006735814 -0.004101623 0.005435280 0.001202480 0.002561608 -0.003825540 0.006310682 0.008613627 -0.001725578 0.003951532 -0.004009694 -0.007811692 0.003247612 0.010114475 0.003314152 -0.003493590 -0.001839004 -0.003437839 -0.005477864 0.001582056 0.002936104 0.001451400 -0.004205939 0.006206023 0.001306709 0.003821207 -0.006308878 -0.003585368 -0.000283381 0.004234152 0.005360953 0.000634624 0.000612554 -0.004840703 -0.002269892 0.004510154 -0.000956533 -0.002204321 0.042083843 0.011163400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1644.65010767929 -1644.65012362688 -0.000015947588 -1644.65012358056 0.000000046318 -1644.65012367296 -0.000000092396 -1644.65012367758 -0.000000004623 -1644.65012367932 -0.000000001735 -1644.65012367941 -0.000000000090 -1644.65012367946 -0.000000000054 -1644.65012367945 0.000000000009 -1644.65012368 9 1.638633231435e+03 -6.940086430336e+03 2.123951712845e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400078. IVT= 172278 IEndB= 172278 NGot= 4160749568 MDV= 3843044691 LenX= 3843044691 LenY= 3842994074 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.700325 -100.691030 -18.841486 -18.775943 -14.083803 -14.034091 -10.069331 -10.001045 -9.988089 -9.979034 -9.973709 -9.963754 -9.962840 -9.953965 -9.938386 -9.935446 -9.930734 -9.929848 -9.178926 -9.169648 -7.004636 -6.995360 -6.991124 -6.990885 -6.981841 -6.981603 -1.053484 -0.973922 -0.919019 -0.871450 -0.802249 -0.785533 -0.774273 -0.718345 -0.705278 -0.698747 -0.690102 -0.637655 -0.594775 -0.586756 -0.584216 -0.572391 -0.550582 -0.506679 -0.503921 -0.486735 -0.462878 -0.446645 -0.438608 -0.434431 -0.431479 -0.424401 -0.420343 -0.409291 -0.396787 -0.387263 -0.376611 -0.370484 -0.365960 -0.360019 -0.355372 -0.353407 -0.349075 -0.338119 -0.329277 -0.323854 -0.294696 -0.268788 -0.265740 -0.262143 -0.258966 -0.256237 -0.242422 -0.216564 -0.207539 -0.066364 -0.050837 -0.045939 -0.031148 -0.026105 0.028137 0.049593 0.051672 0.059221 0.073322 0.079716 0.084856 0.095305 0.096971 0.104109 0.110154 0.115993 0.121979 0.123684 0.127754 0.131465 0.141517 0.150534 0.152909 0.161499 0.175631 0.183048 0.190378 0.195887 0.203394 0.209435 0.226700 0.237247 0.238865 0.242783 0.245840 0.268662 0.276898 0.279689 0.285284 0.288722 0.298088 0.313409 0.319967 0.321558 0.324516 0.339356 0.340632 0.349470 0.352965 0.366536 0.373197 0.381126 0.385483 0.389584 0.393470 0.399867 0.404803 0.408168 0.421253 0.434070 0.441326 0.449300 0.458822 0.489036 0.502836 0.513134 0.534475 0.560433 0.583332 0.586348 0.597694 0.610865 0.611666 0.621589 0.646882 0.658367 0.675258 0.685807 0.697063 0.701981 0.714243 0.723899 0.733388 0.760216 0.777680 0.793509 0.829307 0.830875 0.840853 0.865879 0.872161 0.886366 0.893922 0.904021 0.920461 0.926736 0.951938 0.973542 0.978098 0.987287 1.004331 1.032290 1.053426 1.056019 1.068181 1.094441 1.102795 1.126800 1.137567 1.155077 1.156985 1.182798 1.203059 1.219154 1.292685 1.339903 1.373746 1.435362 1.465425 1.518050 1.672462 1.726325 5.893129 5.894627 5.901704 5.904073 5.911649 5.921181 8.643269 8.676582 22.250732 22.383116 22.439683 22.483014 22.496518 22.520837 22.556522 22.580372 22.603617 22.619956 22.647493 22.752672 31.484866 31.496238 41.498518 41.530191 217.515243 217.553889 137.017143 137.017151 29.115292 29.117056 22.044212 22.049216 15.957455 15.959151 15.953555 15.953819 15.957700 15.957687 15.958373 15.958152 15.955060 15.955007 15.956342 15.956554 21.398427 21.398391 20.479911 20.479869 20.497465 20.497797 20.497446 20.497780 2.320185 2.715400 2.033892 1.893608 1.596537 2.283275 2.391472 1.767759 1.752601 2.142082 1.855743 2.057276 1.652832 1.799543 1.679624 1.668861 1.408571 1.504703 1.410508 1.160564 1.235304 1.322882 1.199783 1.496634 1.374402 1.318699 1.289774 1.477462 1.746920 1.999471 1.385254 1.762588 1.726051 1.294400 1.501172 1.586237 1.640904 1.396676 1.810645 1.845808 1.535583 2.339533 2.300368 2.415879 2.342536 2.299007 1.415792 1.759095 1.816707 1.618001 1.667580 2.448047 2.497614 2.336249 2.250297 1.227579 1.242559 1.287410 1.683714 1.733763 1.562665 1.679834 1.582913 1.548377 1.493447 1.440421 1.378767 1.359636 1.537745 1.373420 1.664144 1.976754 1.614104 1.465002 1.361323 1.355583 1.346928 1.617076 1.252216 1.561472 1.273629 1.419834 1.549659 1.254979 1.345902 1.394003 1.401361 1.832641 1.700874 2.087649 1.624865 1.503196 1.718246 1.892618 1.771452 1.744257 1.747618 1.914705 1.805547 1.861025 2.049439 2.069734 2.110118 2.526370 2.302196 1.972676 1.885598 2.458205 1.973863 1.766153 2.027601 2.370201 1.937103 2.528336 1.786911 2.589080 2.009379 2.503433 2.402380 2.165119 2.790817 2.292939 3.155349 2.212719 2.405814 2.479604 2.880314 2.917156 3.079706 3.112892 3.143546 2.880970 2.693630 2.751851 2.619115 2.740710 2.693555 2.706245 2.713614 2.924516 2.887502 2.901090 2.894350 2.859175 2.940719 2.928928 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0.26877 0.34393 0.46521 -0.91123 -0.59188 -0.20753 -0.65388 2.96944 1.57711 -0.78688 -0.48224 0.29154 -0.06769 0.63800 0.11709 -1.46846 -1.37785 -1.86026 1.63085 -0.45175 -0.35425 -0.32625 -0.00371 0.00766 -0.00076 -0.00114 0.00210 -0.00483 0.01420 -0.01369 -0.07068 -0.06856 0.00251 0.00276 0.06318 -0.06261 -0.07548 0.00209 -0.00150 0.04585 0.02298 -0.04896 0.01280 -0.04381 -0.05779 0.00827 0.00278 -0.00258 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22404 0.97396 1.01236 1.08154 0.92815 1.80169 1.78639 1.79932 0.22786 0.22900 0.22807 0.90491 0.71084 0.87403 0.95403 0.64991 0.93025 0.74383 1.22404 0.97402 1.01227 1.08166 0.92888 1.79028 1.79447 1.80260 0.22870 0.22841 0.22778 0.76025 0.81282 0.91650 0.72676 0.83002 0.97407 1.13245 0.85917 0.96049 0.90569 1.10225 1.14950 1.15191 0.29778 0.32743 0.34774 1.13254 0.85913 0.97918 0.84567 1.20827 1.11218 1.05833 0.38457 0.30309 0.31830 1.15925 0.83112 0.81639 0.71137 0.99939 0.96815 1.08037 0.14808 0.11996 0.26988 1.15915 0.83102 0.81872 0.72672 1.00147 1.00584 1.09187 0.16295 0.15356 0.30278 1.17434 0.81426 0.73908 0.67353 0.75618 0.98702 0.87261 0.05467 0.24064 0.10986 1.17434 0.81423 0.73534 0.62104 0.96225 0.81506 0.85714 0.22003 0.10710 0.02327 1.17433 0.81426 0.73535 0.61785 0.85016 0.83731 0.94745 0.13203 0.02973 0.19231 1.17429 0.81406 0.76332 0.30114 0.84945 0.91772 0.84321 -0.05045 -0.02111 0.09156 1.17435 0.81394 0.77001 0.33787 0.95302 0.77271 0.84181 0.00430 0.05532 0.09905 1.17447 0.81422 0.79273 0.16317 0.79517 0.85453 0.82714 0.16848 0.11209 0.12070 1.17451 0.81405 0.73872 0.76734 0.96126 0.74524 0.86690 0.27531 0.12788 0.10335 1.17452 0.81405 0.73940 0.76334 0.79671 0.81427 0.96043 0.15299 0.10206 0.25309 1.17433 0.81410 0.74971 0.52046 0.92462 0.87427 0.83054 0.12856 0.12166 0.16279 1.17434 0.81414 0.75033 0.54424 0.90980 0.89638 0.82332 0.15276 0.10740 0.15548 1.17441 0.81417 0.75404 0.53495 0.88105 0.89938 0.82397 -0.00511 0.15578 0.18880 1.17441 0.81419 0.75467 0.52666 0.90885 0.86814 0.82695 0.10165 0.03927 0.19614 0.50830 0.22517 0.51499 0.24042 0.51249 0.22444 0.51144 0.25046 0.51270 0.24168 0.51183 0.24982 0.50951 0.21251 0.51224 0.22783 0.50979 0.21951 0.51311 0.23327 0.51504 0.24276 0.50979 0.23007 0.51455 0.25402 0.51432 0.24869 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 Cl Cl O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.060166 -0.057370 -0.234407 -0.201259 -0.103958 -0.254075 -0.422210 -0.329795 -0.330789 0.316822 0.177632 0.177304 -0.574553 -0.570846 -0.301034 -0.328184 -0.221414 -0.210937 0.266527 0.244594 0.263069 0.238100 0.245626 0.238346 0.277982 0.259930 0.270693 0.253613 0.242200 0.260139 0.231426 0.236992 0.00000 3.53028593e-01 -1.64307435e+00 -2.95876075e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8973 -4.1763 -0.7520 4.3373 -120.6854 -140.2113 -126.1171 -8.3929 -11.0969 -0.2764 8.3192 -11.2067 2.8875 -8.3929 -11.0969 -0.2764 232.0028 10.5996 55.6523 95.9117 33.9680 3.9049 57.0535 -31.0469 0.8932 -14.8366 -4654.6021 -2970.3826 -1403.2839 -436.4990 -277.5863 -436.8654 78.7195 -187.4968 80.0033 -1447.6740 -1014.0363 -760.5159 86.4172 -125.3616 -92.0393 0 -1644.6501237 3.76E-9 2.811E-5 6.1851484,-8.3319244,2.146776,-6.2399144,-8.2502567,-0.2054756 C01 [X(C12H14Cl2N2O2)] 0.3530286 -1.6430743 -0.2958761 @ 0.000003775 -0.000019421 -0.000002103 0.000031950 0.000016420 -0.000001554 0.000018164 0.000047317 0.000017704 0.000016117 -0.000019929 -0.000019607 -0.000044767 0.000082609 -0.000052148 -0.000000023 -0.000106040 -0.000041273 0.000044279 0.000005619 0.000013794 0.000019558 -0.000088236 0.000034465 0.000041427 -0.000001280 0.000008410 -0.000020904 0.000011352 0.000029777 0.000041132 -0.000049943 -0.000053003 -0.000047860 0.000063916 0.000037664 -0.000006898 0.000037000 -0.000031526 -0.000042748 -0.000040373 0.000009077 -0.000032503 0.000025480 0.000030094 -0.000001736 0.000028321 0.000017905 0.000040077 0.000009275 -0.000014843 -0.000030243 -0.000037371 -0.000012445 -0.000003168 0.000003506 0.000009646 -0.000003622 -0.000003193 -0.000012886 -0.000011423 0.000014248 0.000003296 -0.000003018 0.000008278 -0.000003631 0.000000984 0.000008210 0.000001242 -0.000014544 0.000008690 0.000015684 0.000001818 -0.000005750 0.000003894 -0.000006550 -0.000005578 0.000005956 0.000001155 0.000008941 0.000006729 0.000011235 0.000005219 0.000010685 0.000001285 -0.000006244 -0.000009324 -0.000002690 0.000001853 -0.000004171 -0.000003646 -0.000003488 0.000002055 0.000003385 0.000000592 0.000000436 275.04659999999984 AuxInfo=1/0/N:17,18,15,16,13,14,8,9,7,10,11,12,1,2,5,6,4,3/E:(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1/rA:32ClClOO1NNCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s5;s6;s3s10;s3s4s6;s1s8;s2s9;s10;s11;s15;s16s17;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000024429 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H14Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.04659999999984 0 1 AuxInfo=1/0/N:17,18,15,16,13,14,8,9,7,10,11,12,1,2,5,6,4,3/E:(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1/rA:32ClClOO1NNCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s5;s6;s3s10;s3s4s6;s1s8;s2s9;s10;s11;s15;s16s17;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15598.inp" -scrdir="/scratch/" chk=000024429-Freq.chk nprocshared=8 mem=31GB #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 000024429 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000252 0.000060 0.128892 0.030383 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.627322e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1532.8513332120 224 512 224 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.04659999999984 AuxInfo=1/0/N:17,18,15,16,13,14,8,9,7,10,11,12,1,2,5,6,4,3/E:(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1/rA:32ClClOO1NNCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s5;s6;s3s10;s3s4s6;s1s8;s2s9;s10;s11;s15;s16s17;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.063275 0.000000 6.122339 8.308104 0.000000 5.722452 7.884375 2.373951 0.000000 4.144392 4.154834 4.571837 3.954705 0.000000 5.290281 6.070837 2.289873 2.396821 2.447495 0.000000 5.204524 4.938381 3.697671 2.984286 1.471989 1.467536 0.000000 2.806618 5.191779 4.687924 3.876388 1.481969 3.060031 2.505464 0.000000 4.910576 2.807782 5.968123 5.239958 1.480131 3.738562 2.493385 2.520681 0.000000 5.713419 6.315079 2.318207 3.530227 3.217335 1.415326 2.588390 3.885956 4.391777 0.000000 6.199060 7.727912 1.418256 3.495236 4.412195 2.265285 3.700926 4.773424 5.707102 1.417410 0.000000 5.549280 7.378079 1.444605 1.240438 3.508590 1.410923 2.515874 3.662300 4.874528 2.320779 2.302927 0.000000 1.890665 5.443925 5.214273 4.976229 2.460814 3.878904 3.657821 1.535283 3.264998 4.229096 5.031850 4.540667 0.000000 5.713639 1.892059 6.472574 6.235048 2.477917 4.281473 3.306323 3.651612 1.536603 4.478128 5.879314 5.615803 3.918388 0.000000 6.146146 5.735782 3.646019 4.887843 3.556504 2.587791 3.277049 4.440651 4.391756 1.405183 2.452725 3.706342 4.487110 3.991488 0.000000 7.034686 8.571280 2.521424 4.812471 5.584588 3.608198 4.992293 5.940352 6.807693 2.472924 1.395808 3.665384 5.939223 6.753623 2.895818 0.000000 6.978309 6.805226 4.178082 5.896217 4.916154 3.792209 4.666982 5.663279 5.730747 2.408459 2.774402 4.661082 5.466878 5.163888 1.418230 2.471530 0.000000 7.379145 8.135574 3.753272 5.869067 5.767982 4.183545 5.362241 6.302495 6.790601 2.801041 2.392527 4.648552 6.108830 6.419667 2.475359 1.419337 1.417560 0.000000 5.466530 5.569189 3.908377 2.489874 2.164235 2.061086 1.112045 2.780755 3.032052 3.414442 4.279890 2.515450 4.185288 4.128867 4.300719 5.648440 5.653621 6.209962 0.000000 6.141205 4.464378 4.298099 3.796624 2.098509 2.107222 1.105514 3.426581 2.549925 2.864391 4.094372 3.261578 4.462922 2.993125 3.218471 5.269296 4.597657 5.448658 1.798483 0.000000 2.991368 6.159794 3.900096 2.954833 2.122560 2.679266 2.525470 1.103964 3.409338 3.640133 4.252782 2.873316 2.165456 4.535229 4.506805 5.479622 5.668805 6.076299 2.572083 3.605577 0.000000 2.931112 5.258371 5.599685 4.406053 2.159962 3.969285 3.164256 1.110475 2.675285 4.929728 5.815065 4.453412 2.179510 4.025960 5.481554 7.020361 6.739081 7.407080 3.146868 4.007775 1.779166 0.000000 4.453522 2.972444 6.675507 5.820994 2.115863 4.552273 3.367203 2.525687 1.104211 5.228047 6.478763 5.567893 3.060773 2.163206 5.241939 7.568836 6.526311 7.563814 3.749195 3.603262 3.561740 2.323181 0.000000 5.765970 2.932422 6.311699 5.299237 2.162126 4.053880 2.624950 3.214279 1.110968 4.883825 6.180547 5.095785 4.231404 2.175845 4.991045 7.354424 6.372584 7.411051 2.862248 2.447866 3.936609 3.167853 1.775086 0.000000 2.441402 5.834474 4.620809 4.884173 2.771195 3.551674 3.713709 2.195134 3.775796 3.569322 4.252930 4.224170 1.099296 4.146138 3.760965 5.008164 4.571201 5.124935 4.401412 4.478314 2.497329 3.103679 3.824195 4.768045 0.000000 2.427378 4.762849 6.138336 5.912533 2.756294 4.591561 4.151782 2.205925 3.055032 4.846553 5.804791 5.441467 1.100924 3.469277 4.823713 6.641291 5.783013 6.607629 4.761005 4.765812 3.102352 2.567898 2.636083 4.101983 1.809665 0.000000 5.263528 2.440403 6.557870 6.581994 2.783546 4.538030 3.824179 3.677688 2.198581 4.504628 5.841130 5.862355 3.495814 1.099695 3.859979 6.575185 4.865198 6.127994 4.740856 3.705084 4.598916 4.162148 2.505973 3.103514 3.608364 2.893435 0.000000 6.415419 2.426872 6.119888 6.083248 2.793356 3.971781 3.140952 4.173135 2.208665 4.015119 5.428626 5.359562 4.548057 1.100932 3.411400 6.242304 4.560422 5.847423 4.044474 2.529094 4.877158 4.698349 3.101719 2.559551 4.569694 4.276293 1.810410 0.000000 6.132440 4.685579 4.505291 5.346185 3.164489 2.949754 3.128291 4.263543 3.666558 2.187268 3.452712 4.272029 4.325281 3.014749 1.092354 3.988089 2.192471 3.466917 4.225568 2.865119 4.581285 5.208034 4.535789 4.277744 3.781591 4.436240 2.920768 2.388158 0.000000 7.625827 9.648362 2.831340 5.204848 6.515190 4.436145 5.876357 6.738300 7.798798 3.463713 2.175624 4.191462 6.727788 7.818259 3.988619 1.092890 3.471777 2.204830 6.417576 6.213328 6.158021 7.794790 8.531725 8.327220 5.788835 7.500654 7.632865 7.321659 5.080895 0.000000 7.556710 6.747836 5.272323 6.927693 5.516341 4.728706 5.418618 6.335098 6.116124 3.403584 3.869210 5.701949 6.004592 5.290939 2.172493 3.454617 1.094953 2.174591 6.462047 5.222071 6.484458 7.377545 6.878640 6.786086 5.131111 6.142879 4.895552 4.669316 2.515403 4.368867 0.000000 8.199087 8.972199 4.674580 6.884874 6.813904 5.275939 6.450620 7.319643 7.793801 3.895365 3.389649 5.681975 7.008955 7.320010 3.458357 2.174485 2.177104 1.094472 7.303717 6.503318 7.102938 8.428329 8.545433 8.438971 5.981165 7.464030 6.956489 6.735297 4.360807 2.535656 2.494373 0.000000 C12H14Cl2N2O2 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 0 275.04659999999984 AuxInfo=1/0/N:17,18,15,16,13,14,8,9,7,10,11,12,1,2,5,6,4,3/E:(5,6)(7,8)(13,14)/CRV:1.3,2.3,3.3,4.3,10.3,11.3,12.3,17.1/rA:32ClClOO1NNCCCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s5s6;s5;s5;s6;s3s10;s3s4s6;s1s8;s2s9;s10;s11;s15;s16s17;s7;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317193 0.2129585 0.1701505 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= 10440 NPrTT= 51778 LenC2= 9179 LenP2D= 29242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.88D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 215 215 215 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1644.34960367617 -1644.14772090164 0.201882774530 -1644.52649941244 -0.378778510808 -1644.54683484903 -0.020335436581 -1644.63947575989 -0.092640910859 -1644.64903262801 -0.009556868124 -1644.64990349407 -0.000870866063 -1644.64999383065 -0.000090336577 -1644.65000791346 -0.000014082816 -1644.65009571185 -0.000087798388 -1644.65009535443 0.000000357425 -1644.65009595106 -0.000000596634 -1644.65009615492 -0.000000203857 -1644.65009623337 -0.000000078448 -1644.65009623758 -0.000000004213 -1644.65009623774 -0.000000000160 -1644.65009623780 -0.000000000060 -1644.65009623779 0.000000000010 -1644.65009624 18 1.638633488476e+03 -6.940087054586e+03 2.123952136661e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400446. IVT= 172646 IEndB= 172646 NGot= 4160749568 MDV= 3843044323 LenX= 3843044323 LenY= 3842993706 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237380. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.13D-14 1.01D-09 XBig12= 2.68D+02 9.11D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.13D-14 1.01D-09 XBig12= 7.57D+01 1.93D+00. 96 vectors produced by pass 2 Test12= 1.13D-14 1.01D-09 XBig12= 4.56D-01 7.70D-02. 96 vectors produced by pass 3 Test12= 1.13D-14 1.01D-09 XBig12= 2.78D-04 1.25D-03. 74 vectors produced by pass 4 Test12= 1.13D-14 1.01D-09 XBig12= 6.18D-08 2.80D-05. 10 vectors produced by pass 5 Test12= 1.13D-14 1.01D-09 XBig12= 4.75D-12 2.63D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.01D-09 XBig12= 1.33D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 471 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.019 11.005 165.153 -16.291 30.476 146.377 315.635 36.502 296.325 -30.721 90.045 275.386 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1735.600S 2017-04-28T14:07:18.000+02:00 -100.70032 -100.69103 -18.84148 -18.77594 -14.08380 -14.03405 -10.06933 -10.00104 -9.98809 -9.97903 -9.97371 -9.96376 -9.96283 -9.95396 -9.93839 -9.93544 -9.93074 -9.92985 -9.17892 -9.16965 -7.00463 -6.99536 -6.99112 -6.99088 -6.98184 -6.98160 -1.05348 -0.97392 -0.91901 -0.87144 -0.80226 -0.78553 -0.77427 -0.71834 -0.70528 -0.69874 -0.69010 -0.63765 -0.59477 -0.58676 -0.58421 -0.57239 -0.55058 -0.50668 -0.50392 -0.48673 -0.46287 -0.44664 -0.43860 -0.43443 -0.43148 -0.42440 -0.42034 -0.40929 -0.39678 -0.38726 -0.37661 -0.37048 -0.36596 -0.36002 -0.35537 -0.35341 -0.34907 -0.33812 -0.32928 -0.32385 -0.29469 -0.26878 -0.26574 -0.26214 -0.25896 -0.25624 -0.24242 -0.21656 -0.20752 -0.06636 -0.05084 -0.04593 -0.03115 -0.02611 0.02813 0.04958 0.05168 0.05921 0.07332 0.07972 0.08486 0.09531 0.09698 0.10412 0.11016 0.11599 0.12198 0.12369 0.12775 0.13146 0.14153 0.15054 0.15291 0.16152 0.17562 0.18304 0.19037 0.19589 0.20338 0.20944 0.22671 0.23724 0.23888 0.24278 0.24584 0.26867 0.27690 0.27969 0.28528 0.28871 0.29812 0.31339 0.31999 0.32156 0.32450 0.33935 0.34064 0.34949 0.35295 0.36653 0.37321 0.38110 0.38548 0.38956 0.39346 0.39984 0.40480 0.40817 0.42122 0.43406 0.44132 0.44930 0.45883 0.48904 0.50285 0.51314 0.53445 0.56043 0.58333 0.58636 0.59775 0.61085 0.61165 0.62160 0.64688 0.65838 0.67528 0.68581 0.69706 0.70197 0.71423 0.72391 0.73339 0.76025 0.77770 0.79351 0.82931 0.83090 0.84085 0.86589 0.87218 0.88637 0.89393 0.90402 0.92046 0.92674 0.95196 0.97353 0.97813 0.98730 1.00433 1.03228 1.05343 1.05601 1.06819 1.09444 1.10280 1.12679 1.13756 1.15510 1.15699 1.18279 1.20303 1.21916 1.29268 1.33990 1.37375 1.43537 1.46546 1.51806 1.67246 1.72631 5.89309 5.89458 5.90166 5.90406 5.91167 5.92119 8.64327 8.67659 22.25073 22.38312 22.43969 22.48302 22.49652 22.52084 22.55652 22.58037 22.60362 22.61996 22.64750 22.75267 31.48490 31.49625 41.49852 41.53019 217.51525 217.55389 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 Cl Cl O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.060137 -0.057380 -0.234381 -0.201238 -0.103852 -0.253952 -0.422258 -0.329859 -0.330759 0.316640 0.177650 0.177253 -0.574495 -0.570854 -0.300881 -0.328248 -0.221322 -0.210978 0.266519 0.244578 0.263074 0.238112 0.245609 0.238320 0.277959 0.259918 0.270680 0.253625 0.242097 0.260169 0.231384 0.237007 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 Cl Cl O O N N C C C C C C C C C C C C -0.060137 -0.057380 -0.234381 -0.201238 -0.103852 -0.253952 0.088839 0.171328 0.153169 0.316640 0.177650 0.177253 -0.036619 -0.046549 -0.058783 -0.068079 0.010062 0.026029 0.00000 -1.89579489e-01 -1.58736121e+00 -5.97063147e-01 1.87018868e+02 1.10052484e+01 1.65153075e+02 -1.62913648e+01 3.04762244e+01 1.46377074e+02 -7.7492 -3.2600 -0.0017 0.0010 0.0014 6.7487 12.8732 17.9996 23.1716 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2335 17.8204 23.1281 38.5241 67.9233 76.7958 85.8182 115.9135 125.4955 167.9368 196.4922 215.5282 238.0431 262.0932 303.4691 327.8356 351.8257 363.1644 424.8544 428.2204 474.2606 488.5176 564.6774 594.0951 613.6415 664.2799 672.8501 677.0852 682.0196 726.9567 738.5548 749.6082 772.5139 777.0248 826.6084 832.5402 847.6399 883.3661 924.2445 972.6037 978.8671 996.4530 1001.0418 1011.4074 1049.1969 1058.4867 1065.3027 1082.8040 1096.2350 1125.3927 1148.9213 1166.9527 1206.2470 1228.8176 1234.0499 1252.7180 1255.8082 1283.8526 1292.2711 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