Gaussian 09 GINC-KIMIK2070 CBGUSER 000238046 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 431.0997999999998 0 1 AuxInfo=1/0/N:25,24,17,21,28,27,22,19,15,18,23,14,16,20,26,29,2,1,11,12,13,10,7,4,6,3,5,8,9/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,19.2,20.2,28.1,29.1/rA:45ClClOOOOOO1O1NN2N2NCCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s3;s4s14;s5s14;s10s15;s6s16;s10;s10s12;s7s18;s11s19;s11s20;s19;s22;s8s13s23;s1s24;s2s25s27;s9s12s13;s14;s15;s16;s17;s17;s18;s21;s21;s3;s4;s5;s24;s6;s25;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21179.inp" -scrdir="/scratch/" chk=000238046.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000238046 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 35 35 16 16 16 16 16 16 16 14 14 14 14 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 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 2 2 2 2 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 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 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 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 24 24 25 25 27 27 28 14 38 15 39 16 40 18 42 21 45 26 29 17 19 20 22 23 20 29 26 29 44 15 16 30 17 31 18 32 33 34 21 35 22 24 23 36 37 25 26 27 41 28 43 28 1.7064 1.7061 1.4322 1.0011 1.4274 0.9986 1.4441 0.9796 1.435 0.9895 1.4278 0.9867 1.2048 1.2045 1.4899 1.4111 1.4076 1.3969 1.3048 1.3237 1.4213 1.4194 1.4449 1.0334 1.551 1.5441 1.1175 1.5445 1.1134 1.5484 1.1144 1.117 1.1225 1.5401 1.1185 1.43 1.4182 1.488 1.1061 1.1066 1.4227 1.5122 1.3812 1.1039 1.3799 1.098 1.4211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 15 16 18 21 17 17 19 22 20 26 26 29 3 3 3 15 15 16 4 4 4 14 14 17 5 5 5 14 14 18 10 10 10 15 15 33 6 6 6 16 16 21 10 10 22 10 10 12 7 7 7 18 18 36 11 11 19 11 11 20 19 19 27 22 22 28 8 8 13 1 1 24 2 2 25 9 9 12 3 4 5 6 7 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 38 39 40 42 45 19 20 20 23 29 29 44 44 15 16 30 16 30 30 14 17 31 17 31 31 14 18 32 18 32 32 15 33 34 33 34 34 16 21 35 21 35 35 22 24 24 12 23 23 18 36 37 36 37 37 19 25 25 20 26 26 27 41 41 28 43 43 13 23 23 24 28 28 25 27 27 12 13 13 109.4621 110.8161 110.6044 110.4764 109.4808 121.0275 119.0247 119.9294 118.1527 120.9102 126.5042 116.7011 116.7945 107.5779 109.9151 104.4962 111.6823 111.8554 111.002 104.0109 110.6411 108.6317 110.5972 111.059 111.627 105.8691 104.3347 110.2899 113.0214 110.5196 112.4104 111.7885 109.282 109.1976 111.2089 109.2255 105.954 111.6218 103.3015 108.696 112.5733 109.3928 111.0896 118.5415 121.8864 119.5719 119.0083 116.2466 124.7444 109.4543 103.3161 109.7188 112.5281 111.0813 110.4523 122.3441 117.7354 119.9203 124.2551 119.0138 116.731 119.2306 120.4542 120.2996 119.414 118.8617 121.7241 120.2159 125.7839 113.9999 119.8082 118.8082 121.3824 120.3877 119.1586 120.4528 123.4406 119.6127 116.9462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 38 38 38 39 39 39 40 40 40 42 42 42 45 45 45 19 19 19 20 20 20 17 17 20 20 17 17 19 19 23 23 22 22 29 29 20 20 29 29 44 44 26 26 44 44 3 3 3 16 16 16 30 30 30 3 3 3 15 15 15 30 30 30 4 4 4 14 14 14 31 31 31 5 5 5 14 14 14 32 32 32 6 6 6 16 16 16 35 35 35 10 10 24 24 10 10 22 22 10 10 12 12 11 11 19 19 11 11 20 20 19 19 41 41 22 22 43 43 1 1 24 24 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 14 14 14 15 15 15 16 16 16 18 18 18 21 21 21 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 23 23 20 20 29 29 26 26 26 26 29 29 29 29 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 15 16 30 14 17 31 14 18 32 16 21 35 18 36 37 15 33 34 15 33 34 22 24 22 24 12 23 12 23 19 25 20 26 10 23 9 13 8 23 8 23 9 12 9 12 4 17 31 4 17 31 4 17 31 5 18 32 5 18 32 5 18 32 10 33 34 10 33 34 10 33 34 6 21 35 6 21 35 6 21 35 7 36 37 7 36 37 7 36 37 11 25 11 25 27 41 27 41 11 26 11 26 28 43 28 43 8 13 8 13 1 28 1 28 2 27 2 27 2 25 2 25 -84.6479 37.1536 156.3235 170.2772 51.4969 -71.3661 -102.2401 138.2695 17.3389 -60.5395 178.2616 60.2046 62.0599 -177.8631 -60.0698 -96.5231 27.0227 142.5003 81.9179 -154.5364 -39.0587 -174.1845 6.0103 7.3885 -172.4167 -7.3158 172.9729 171.1426 -8.5686 -2.0767 177.7691 0.5885 -179.2764 177.7924 -2.5227 178.9861 -0.7613 -179.3339 0.8381 0.5388 -179.2891 -178.2018 1.5558 1.9255 -178.3169 175.6945 -65.4951 59.0197 54.9993 173.8096 -61.6756 -70.1023 48.7081 173.2229 -40.3148 73.2923 -159.7428 79.0069 -167.3861 -40.4211 -155.4191 -41.8121 85.1528 -110.7738 126.7749 10.1866 134.5208 12.0696 -104.5187 10.3308 -112.1204 131.2912 111.1082 -133.2464 -9.2282 -3.4258 112.2196 -123.7622 -129.3845 -13.7391 110.2791 -77.7228 168.012 43.587 161.7243 47.4591 -76.9659 38.6498 -75.6154 159.9596 -1.8816 178.2759 177.9282 -1.9143 -178.5026 2.9338 1.6942 -176.8695 4.7221 -175.4101 -174.9706 4.8972 -179.0351 0.8559 0.8146 -179.2944 -3.6863 176.1304 176.4387 -3.7446 -179.9893 -0.4011 -1.4233 178.1649 -179.856 0.4903 0.2562 -179.3975 -0.7796 178.8783 179.6282 -0.7139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 270 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 45 45 45 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= 23005 NPrTT= 117058 LenC2= 17985 LenP2D= 54410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 2.94D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00238 0.00353 0.00522 0.00636 0.00856 0.00899 0.01082 0.01144 0.01208 0.01257 0.01291 0.01332 0.01349 0.01508 0.01652 0.01696 0.01765 0.01825 0.01868 0.01962 0.02011 0.02077 0.02110 0.02148 0.02193 0.02205 0.02586 0.03767 0.04068 0.04168 0.04402 0.04512 0.04719 0.04981 0.05004 0.05049 0.05247 0.05475 0.05603 0.05806 0.06115 0.07258 0.07460 0.07683 0.07862 0.09636 0.11421 0.13376 0.13539 0.14473 0.15536 0.15948 0.15998 0.16002 0.16124 0.16233 0.16345 0.16448 0.17817 0.18346 0.18823 0.19883 0.20264 0.21631 0.22144 0.22888 0.23387 0.23854 0.24284 0.24607 0.24842 0.24890 0.24986 0.24991 0.24998 0.25012 0.25138 0.25374 0.25956 0.26385 0.27415 0.28353 0.28942 0.29908 0.30882 0.31111 0.31464 0.31662 0.31758 0.31914 0.32031 0.32203 0.32358 0.32950 0.33006 0.33228 0.33914 0.34383 0.35046 0.35150 0.37386 0.37626 0.38319 0.39738 0.40277 0.40625 0.41019 0.41240 0.41619 0.41765 0.42179 0.42304 0.42433 0.43602 0.43698 0.45537 0.47336 0.47376 0.48606 0.49279 0.49968 0.50549 0.51797 0.58844 0.63228 0.76041 0.92796 1.02449 RFO step: Lambda=-3.67867421D-07. 1 2 3 0.00183742 0.00000198 0.00000000 0.00000118 0.00000006 0.00000006 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 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 3.39804 3.40197 2.81514 1.87840 2.75233 1.93628 2.78118 1.88582 2.79304 1.88081 2.76125 1.87774 2.37160 2.37249 2.81421 2.65596 2.64386 2.62738 2.51566 2.52957 2.66711 2.66366 2.69523 1.93976 2.92351 2.92086 2.08416 2.92970 2.10521 2.92272 2.09464 2.07663 2.08767 2.89731 2.09767 2.72939 2.67999 2.77184 2.08118 2.10164 2.68767 2.84463 2.65242 2.06645 2.63819 2.06493 2.69393 1.86946 1.86068 1.84436 1.86989 1.85203 2.12065 2.05782 2.10469 2.05555 2.08988 2.23373 2.03280 2.01650 1.87292 1.96276 1.81900 1.94419 1.95038 1.91119 1.89863 1.94951 1.92431 1.91860 1.87352 1.89777 1.92351 1.85814 1.92330 1.95980 1.86181 1.93819 1.99313 1.88058 1.87363 1.92568 1.88935 1.89910 1.95204 1.83186 1.92262 1.96639 1.88857 1.90174 2.05363 2.14291 2.08661 2.06187 2.03689 2.18440 1.92968 1.86037 1.93789 1.92394 1.90118 1.91061 2.13733 2.05835 2.08750 2.16157 2.07754 2.04402 2.08313 2.12782 2.07130 2.10220 2.05684 2.12414 2.13306 2.17991 1.97021 2.05931 2.10323 2.12058 2.08359 2.11372 2.08584 2.14073 2.10216 2.04030 -1.28971 0.85422 2.92275 2.73407 0.61314 -1.49902 -1.29573 2.85783 0.75440 -1.19875 2.94697 0.90229 0.87038 2.96155 -1.24196 -1.77963 0.36618 2.40901 1.35390 -2.78349 -0.74065 -2.98877 0.16157 0.16111 -2.97174 -0.18949 2.94555 2.94411 -0.20404 -0.06050 3.08155 0.01167 -3.11794 3.06526 -0.06918 3.13712 -0.00251 3.12890 -0.00988 0.00695 -3.13183 -3.09727 0.04241 0.02483 -3.11868 2.82422 -1.31927 0.74212 0.66885 2.80855 -1.41325 -1.47516 0.66454 2.72593 -1.36505 0.70327 2.83031 0.73830 2.80663 -1.34952 2.90461 -1.31024 0.81679 -1.57282 2.58925 0.51290 2.60102 0.47991 -1.59644 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-0.00126 -0.00119 0.00108 0.00103 0.00077 0.00072 -0.00055 -0.00110 -0.00025 -0.00080 -0.00012 -0.00001 0.00008 0.00002 -0.00064 -0.00003 -0.00014 -0.00001 0.00066 -0.00047 0.00075 -0.00038 0.00042 0.00030 0.00033 0.00021 0.00018 0.00022 0.00024 0.00009 0.00013 0.00015 0.00023 0.00028 0.00029 -0.00058 -0.00049 -0.00107 -0.00066 -0.00057 -0.00115 -0.00068 -0.00059 -0.00117 -0.00001 -0.00011 -0.00017 -0.00009 -0.00020 -0.00026 -0.00025 -0.00036 -0.00042 -0.00114 -0.00071 -0.00093 -0.00157 -0.00115 -0.00136 -0.00107 -0.00064 -0.00085 0.00134 0.00125 0.00125 0.00091 0.00081 0.00082 0.00128 0.00119 0.00119 -0.00030 -0.00042 -0.00025 -0.00037 0.00033 0.00089 0.00028 0.00084 0.00037 0.00043 -0.00022 -0.00016 0.00013 -0.00002 0.00024 0.00009 -0.00074 0.00043 -0.00080 0.00037 0.00003 -0.00006 -0.00051 -0.00060 -0.00014 -0.00002 0.00001 0.00013 -0.00004 -0.00016 0.00005 -0.00007 3.39808 3.40199 2.81537 1.87841 2.75230 1.93629 2.78092 1.88584 2.79308 1.88088 2.76121 1.87779 2.37161 2.37252 2.81416 2.65596 2.64396 2.62735 2.51566 2.52965 2.66711 2.66363 2.69519 1.93976 2.92339 2.92088 2.08411 2.92984 2.10512 2.92268 2.09460 2.07659 2.08764 2.89738 2.09776 2.72936 2.67998 2.77185 2.08119 2.10160 2.68764 2.84466 2.65245 2.06642 2.63821 2.06493 2.69391 1.86956 1.85974 1.84438 1.86985 1.85206 2.12058 2.05796 2.10461 2.05554 2.08991 2.23372 2.03282 2.01649 1.87285 1.96297 1.81902 1.94400 1.95051 1.91111 1.89854 1.94939 1.92429 1.91902 1.87355 1.89758 1.92404 1.85810 1.92351 1.95946 1.86172 1.93793 1.99302 1.88063 1.87363 1.92585 1.88921 1.89914 1.95225 1.83201 1.92253 1.96654 1.88823 1.90168 2.05363 2.14293 2.08659 2.06204 2.03684 2.18428 1.92962 1.86055 1.93781 1.92380 1.90127 1.91064 2.13735 2.05834 2.08749 2.16157 2.07744 2.04412 2.08316 2.12784 2.07123 2.10224 2.05683 2.12412 2.13308 2.17992 1.97018 2.05936 2.10320 2.12056 2.08365 2.11368 2.08581 2.14069 2.10216 2.04033 -1.28882 0.85496 2.92351 2.73505 0.61374 -1.49807 -1.29562 2.85805 0.75485 -1.19757 2.94777 0.90312 0.86966 2.96073 -1.24270 -1.78136 0.36461 2.40752 1.35247 -2.78475 -0.74184 -2.98769 0.16260 0.16188 -2.97101 -0.19004 2.94445 2.94386 -0.20484 -0.06062 3.08155 0.01175 -3.11792 3.06462 -0.06921 3.13698 -0.00252 3.12956 -0.01036 0.00771 -3.13221 -3.09685 0.04270 0.02516 -3.11847 2.82440 -1.31904 0.74236 0.66894 2.80868 -1.41311 -1.47492 0.66482 2.72622 -1.36563 0.70279 2.82924 0.73764 2.80606 -1.35067 2.90393 -1.31084 0.81562 -1.57283 2.58914 0.51272 2.60093 0.47971 -1.59670 0.55444 -1.56678 2.64000 2.71156 -1.51252 0.59098 0.60466 2.66376 -1.51593 -1.47774 0.58136 2.68486 -1.02410 -3.07672 1.10981 3.13051 1.07790 -1.01876 1.03474 -1.01788 -3.11453 -0.02424 3.11677 3.10895 -0.03323 -3.12274 0.06656 0.02771 -3.06618 0.11965 -3.03366 -3.02961 0.10028 -3.12889 0.01022 0.01326 -3.13082 -0.06500 3.07487 3.08772 -0.05560 -3.13174 -0.00253 -0.03629 3.09291 -3.13866 0.01186 0.00551 -3.12715 -0.02122 3.11128 3.13306 -0.01762 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000025 0.008212 0.001838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.211556e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 24 24 25 25 27 27 28 14 38 15 39 16 40 18 42 21 45 26 29 17 19 20 22 23 20 29 26 29 44 15 16 30 17 31 18 32 33 34 21 35 22 24 23 36 37 25 26 27 41 28 43 28 1.7982 1.8002 1.4897 0.994 1.4565 1.0246 1.4717 0.9979 1.478 0.9953 1.4612 0.9937 1.255 1.2555 1.4892 1.4055 1.3991 1.3903 1.3312 1.3386 1.4114 1.4095 1.4263 1.0265 1.5471 1.5457 1.1029 1.5503 1.114 1.5466 1.1084 1.0989 1.1047 1.5332 1.11 1.4443 1.4182 1.4668 1.1013 1.1121 1.4223 1.5053 1.4036 1.0935 1.3961 1.0927 1.4256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 15 16 18 21 17 17 19 22 20 26 26 29 3 3 3 15 15 16 4 4 4 14 14 17 5 5 5 14 14 18 10 10 10 15 15 33 6 6 6 16 16 21 10 10 22 10 10 12 7 7 7 18 18 36 11 11 19 11 11 20 19 19 27 22 22 28 8 8 13 1 1 24 2 2 25 9 9 12 3 4 5 6 7 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 38 39 40 42 45 19 20 20 23 29 29 44 44 15 16 30 16 30 30 14 17 31 17 31 31 14 18 32 18 32 32 15 33 34 33 34 34 16 21 35 21 35 35 22 24 24 12 23 23 18 36 37 36 37 37 19 25 25 20 26 26 27 41 41 28 43 43 13 23 23 24 28 28 25 27 27 12 13 13 107.1123 106.609 105.674 107.1366 106.1133 121.5042 117.9043 120.5898 117.7744 119.7416 127.9834 116.4709 115.5371 107.3107 112.4581 104.2208 111.3939 111.7485 109.503 108.7835 111.6989 110.2549 109.9277 107.3451 108.7345 110.2088 106.4634 110.1971 112.288 106.6738 111.0503 114.1982 107.7493 107.3509 110.3336 108.2515 108.8105 111.8436 104.9581 110.158 112.6658 108.2074 108.9615 117.6646 122.7795 119.5541 118.1366 116.7054 125.1568 110.5627 106.5914 111.0332 110.2339 108.9296 109.4701 122.4603 117.9346 119.6051 123.8487 119.034 117.1139 119.3544 121.9149 118.6769 120.447 117.8484 121.7045 122.2156 124.8995 112.8847 117.9896 120.5065 121.5002 119.3807 121.1073 119.51 122.6546 120.4449 116.9004 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 38 38 38 39 39 39 40 40 40 42 42 42 45 45 45 19 19 19 20 20 20 17 17 20 20 17 17 19 19 23 23 22 22 29 29 20 20 29 29 44 44 26 26 44 44 3 3 3 16 16 16 30 30 30 3 3 3 15 15 15 30 30 30 4 4 4 14 14 14 31 31 31 5 5 5 14 14 14 32 32 32 6 6 6 16 16 16 35 35 35 10 10 24 24 10 10 22 22 10 10 12 12 11 11 19 19 11 11 20 20 19 19 41 41 22 22 43 43 1 1 24 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 14 14 14 15 15 15 16 16 16 18 18 18 21 21 21 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 23 23 20 20 29 29 26 26 26 26 29 29 29 29 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 15 16 30 14 17 31 14 18 32 16 21 35 18 36 37 15 33 34 15 33 34 22 24 22 24 12 23 12 23 19 25 20 26 10 23 9 13 8 23 8 23 9 12 9 12 4 17 31 4 17 31 4 17 31 5 18 32 5 18 32 5 18 32 10 33 34 10 33 34 10 33 34 6 21 35 6 21 35 6 21 35 7 36 37 7 36 37 7 36 37 11 25 11 25 27 41 27 41 11 26 11 26 28 43 28 43 8 13 8 13 1 28 1 28 2 27 2 27 2 25 2 -73.8949 48.9435 167.4611 156.6509 35.1306 -85.8872 -74.2397 163.7414 43.2242 -68.6834 168.8492 51.6973 49.8692 169.6845 -71.1592 -101.965 20.9804 138.0263 77.5725 -159.4821 -42.4362 -171.244 9.2572 9.2308 -170.268 -10.857 168.7676 168.6849 -11.6904 -3.4664 176.56 0.6689 -178.6445 175.6262 -3.9637 179.7438 -0.1438 179.2726 -0.5664 0.3985 -179.4405 -177.4606 2.4297 1.4225 -178.6873 161.8161 -75.5884 42.5204 38.3223 160.9178 -80.9734 -84.5202 38.0753 156.1841 -78.2117 40.2947 162.1648 42.3017 160.8081 -77.3218 166.4222 -75.0714 46.7987 -90.1159 148.3531 29.387 149.0277 27.4968 -91.4694 31.7817 -89.7493 151.2846 155.4264 -86.6202 33.9138 34.7344 152.6877 -86.7782 -84.6073 33.3461 153.8802 -58.7537 -176.3545 63.5157 179.3132 61.7124 -58.4174 59.2127 -58.388 -178.5178 -1.3713 178.6019 178.1443 -1.8825 -178.9388 3.7622 1.5715 -175.7275 6.8339 -173.8405 -173.571 5.7546 -179.2797 0.5865 0.7459 -179.3879 -3.6814 176.1525 176.9592 -3.2069 -179.4369 -0.1414 -2.0501 177.2454 -179.824 0.6807 0.3151 -179.1802 -1.2137 178.2726 179.5084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 431.0997999999998 AuxInfo=1/0/N:25,24,17,21,28,27,22,19,15,18,23,14,16,20,26,29,2,1,11,12,13,10,7,4,6,3,5,8,9/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,19.2,20.2,28.1,29.1/rA:45ClClOOOOOO1O1NN2N2NCCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s3;s4s14;s5s14;s10s15;s6s16;s10;s10s12;s7s18;s11s19;s11s20;s19;s22;s8s13s23;s1s24;s2s25s27;s9s12s13;s14;s15;s16;s17;s17;s18;s21;s21;s3;s4;s5;s24;s6;s25;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.074701 0.000000 4.280155 6.690900 0.000000 7.267874 8.869597 3.602498 0.000000 6.302519 8.369636 2.603740 3.614330 0.000000 6.553002 9.330838 2.875386 4.629896 3.318008 0.000000 9.335778 12.041545 5.465650 5.949146 4.547705 2.909596 0.000000 8.753823 7.714474 8.498717 7.145195 9.206431 10.995666 12.936861 0.000000 9.795654 10.172225 7.436621 4.389716 7.551119 8.982213 10.165480 4.570527 0.000000 5.148830 5.929947 3.788579 3.431164 5.182108 6.261939 8.537338 4.865021 4.667871 0.000000 5.900480 5.093708 6.202171 5.975565 7.356750 8.927262 11.218634 2.854980 5.408355 2.852475 0.000000 7.487552 8.023325 5.412892 3.140073 6.020212 7.362309 9.061504 4.138877 2.314694 2.353873 3.680352 0.000000 8.985777 8.715370 7.638308 5.465324 8.096463 9.765377 11.401146 2.277614 2.293089 4.166925 3.653361 2.443151 0.000000 5.603273 7.812377 1.432186 2.348426 2.385137 2.683706 4.850016 8.334114 6.525782 3.718175 6.405868 4.752610 7.116564 0.000000 5.849070 7.511957 2.407990 1.427415 3.090806 4.218597 6.131579 6.860623 5.070741 2.512687 5.174099 3.232407 5.572400 1.550994 0.000000 6.657909 8.893945 2.437581 2.789895 1.444074 2.468646 3.784796 9.267232 7.095257 4.978922 7.516178 5.642067 7.922825 1.544063 2.561113 0.000000 5.386398 6.838223 2.949917 2.444877 4.474498 5.007608 7.247456 6.166776 4.915193 1.489881 4.339429 2.780593 5.071599 2.544922 1.544524 3.921094 0.000000 7.152786 9.713589 3.113991 4.125287 2.364368 1.434954 2.423894 10.749969 8.497962 6.278561 8.879972 7.072044 9.408277 2.579110 3.940779 1.548435 5.102593 0.000000 3.990834 4.519452 3.866812 4.599174 5.511176 6.619262 9.116275 5.107819 5.912528 1.411146 2.476610 3.635362 5.011772 4.292952 3.420581 5.566595 2.525566 6.758631 0.000000 6.403113 6.724510 5.015900 3.713106 5.971462 7.349904 9.370689 3.693603 3.496932 1.407576 2.470276 1.323748 2.760322 4.708908 3.258308 5.779351 2.497200 7.193768 2.440216 0.000000 8.591057 11.148370 4.470810 4.526112 3.597538 2.334094 1.427778 11.555506 8.746071 7.229623 9.928694 7.645619 9.983359 3.618994 4.787223 2.569141 5.935509 1.540120 7.909649 7.998606 0.000000 4.504886 4.000264 5.207246 5.745717 6.645168 8.011844 10.475710 4.249312 6.191783 2.442242 1.396891 4.122515 4.774718 5.662769 4.678620 6.849512 3.819979 8.094907 1.429999 2.801459 9.262821 0.000000 6.649718 6.270355 6.107453 5.147990 7.062622 8.642935 10.740777 2.422530 4.105564 2.459248 1.304782 2.492311 2.459161 6.014424 4.612009 7.065998 3.834734 8.494981 2.778500 1.487997 9.388460 2.318121 0.000000 2.676334 3.994268 3.135457 5.005666 5.155855 5.899534 8.583301 6.492407 7.125197 2.473224 3.755271 4.814547 6.403694 3.985006 3.638096 5.274039 2.932020 6.229898 1.418179 3.747603 7.514179 2.461264 4.193423 0.000000 3.983315 2.682599 5.841038 6.981823 7.367860 8.683832 11.262086 5.121306 7.586007 3.745753 2.413509 5.543604 6.037144 6.564755 5.796092 7.725803 4.992004 8.858198 2.469490 4.223674 10.141219 1.422666 3.599674 2.839809 0.000000 8.139623 7.517667 7.462392 5.952865 8.163234 9.872675 11.774205 1.204774 3.620304 3.821596 2.429612 2.936218 1.419435 7.206172 5.712263 8.140129 5.044398 9.618802 4.290031 2.554400 10.384693 3.714587 1.512161 5.705415 4.841470 0.000000 1.706384 2.700515 4.088400 6.348246 6.040117 6.777117 9.516781 7.047882 8.315274 3.718974 4.195070 6.026727 7.342787 5.163267 4.957778 6.349107 4.310784 7.180797 2.414977 4.853020 8.557558 2.798891 4.968069 1.381227 2.431335 6.447127 0.000000 2.696002 1.706051 5.377639 7.227942 7.102165 8.142550 10.828612 6.464076 8.523206 4.224224 3.675635 6.338918 7.192263 6.351624 5.902603 7.506447 5.177149 8.454984 2.813924 5.051576 9.824942 2.419970 4.736273 2.443710 1.379874 6.089807 1.421122 0.000000 8.771229 9.001177 6.793510 4.200118 7.153810 8.652378 10.137637 3.629807 1.204483 3.672977 4.205851 1.421334 1.444851 6.069614 4.544559 6.810359 4.194725 8.260886 4.826786 2.388622 8.711908 5.009846 2.902413 6.105637 6.396006 2.557820 7.235959 7.366914 0.000000 5.931703 8.292398 2.025162 2.713706 3.335653 2.384293 4.666103 8.835265 6.819071 4.129215 6.937627 5.112807 7.542057 1.117526 2.223719 2.206775 2.736590 2.721446 4.768755 5.144348 3.476022 6.187069 6.510250 4.411036 7.097493 7.687633 5.595606 6.843544 6.429006 0.000000 5.729300 7.125514 2.676726 2.071912 2.835973 4.801479 6.611179 6.471406 5.108900 2.541150 4.769097 3.277259 5.354326 2.210527 1.113447 2.842865 2.212010 4.334347 3.233083 3.141127 5.315039 4.311977 4.291895 3.544129 5.377793 5.384205 4.746350 5.549658 4.492698 3.146281 0.000000 7.582020 9.637339 3.377588 2.323766 2.107932 3.293210 3.948806 9.125684 6.484796 5.175680 7.689735 5.350741 7.574156 2.198265 2.676726 1.114413 4.124489 2.226049 5.983458 5.732862 2.610370 7.210804 7.067594 5.931013 8.221499 7.975350 7.098248 8.167443 6.369326 2.728917 2.966940 0.000000 4.690323 6.471518 2.570076 3.247364 4.662143 4.599062 7.121251 6.923822 5.970384 2.136916 4.814848 3.831095 6.030971 2.540988 2.209386 4.074078 1.116961 4.995962 2.643913 3.380773 5.918718 4.030154 4.551116 2.547906 4.983201 5.865551 3.852523 4.904478 5.233641 2.474936 2.920991 4.513965 0.000000 6.356153 7.729602 3.856103 2.442171 5.229082 5.454323 7.489061 6.201896 4.384241 2.139976 4.787101 2.532554 4.846055 3.170675 2.187976 4.448209 1.122466 5.564020 3.362901 2.659642 6.142000 4.506705 4.065238 3.916070 5.759268 5.048990 5.269876 6.061910 3.822516 3.071770 3.007633 4.442964 1.787947 0.000000 7.245727 9.809665 3.540048 4.960690 2.311489 2.083069 2.560150 11.300717 9.267365 6.914529 9.352280 7.812220 10.070701 3.341877 4.658287 2.190647 5.878300 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AuxInfo=1/0/N:25,24,17,21,28,27,22,19,15,18,23,14,16,20,26,29,2,1,11,12,13,10,7,4,6,3,5,8,9/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,19.2,20.2,28.1,29.1/rA:45ClClOOOOOO1O1NN2N2NCCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s3;s4s14;s5s14;s10s15;s6s16;s10;s10s12;s7s18;s11s19;s11s20;s19;s22;s8s13s23;s1s24;s2s25s27;s9s12s13;s14;s15;s16;s17;s17;s18;s21;s21;s3;s4;s5;s24;s6;s25;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.268634 0.000000 4.877122 7.485916 0.000000 7.450994 8.998370 3.701163 0.000000 7.561320 9.649384 3.147512 2.814973 0.000000 7.264962 10.162504 2.831231 4.955311 3.703310 0.000000 9.619569 12.496611 5.173118 6.518882 4.437345 2.789034 0.000000 8.877549 7.785352 8.854340 6.804163 9.037829 11.201335 13.170630 0.000000 9.884890 10.311311 7.372307 3.903345 6.421683 8.767253 10.200609 4.661546 0.000000 5.228842 6.047758 4.087222 3.312082 5.215908 6.511956 8.784963 4.876139 4.688107 0.000000 6.006309 5.170822 6.659029 5.748888 7.602199 9.273538 11.480901 2.873447 5.467545 2.844156 0.000000 7.550190 8.133321 5.450293 2.710636 5.307697 7.324220 9.182394 4.190284 2.341016 2.348519 3.701309 0.000000 9.048754 8.791136 7.756852 4.995441 7.453864 9.737420 11.509158 2.334082 2.329171 4.119762 3.653050 2.418199 0.000000 6.077264 8.387576 1.489706 2.442489 2.475215 2.810687 4.988342 8.400721 6.236574 3.817586 6.590607 4.574298 6.973915 0.000000 6.026157 7.785976 2.446246 1.456473 2.809900 4.351980 6.341235 6.892972 4.928798 2.552255 5.243699 3.110858 5.473350 1.547055 0.000000 7.343690 9.694177 2.523384 2.741243 1.471740 2.505535 3.846516 9.328083 6.591400 5.086876 7.767303 5.356437 7.693488 1.545654 2.554789 0.000000 5.473015 6.983876 3.075582 2.488885 4.347611 5.176182 7.513109 6.157719 4.889445 1.489218 4.325237 2.740802 4.991110 2.536110 1.550331 3.889201 0.000000 7.614847 10.297808 2.869669 4.283233 2.418324 1.478015 2.461600 10.769579 8.131723 6.332470 9.020090 6.858168 9.212613 2.567963 3.909998 1.546637 5.102725 0.000000 4.078476 4.643956 4.339541 4.529125 5.957573 7.020639 9.382513 5.134216 5.940789 1.405475 2.484902 3.632625 4.985237 4.537765 3.508976 5.886529 2.525991 6.942115 0.000000 6.480719 6.825802 5.239160 3.423546 5.705695 7.494752 9.573579 3.716278 3.536016 1.399070 2.469596 1.338592 2.722942 4.707151 3.240556 5.750322 2.474941 7.150235 2.435995 0.000000 9.138986 11.824073 4.391986 5.130199 3.206861 2.388515 1.461193 11.855238 8.752549 7.623125 10.320859 7.820628 10.120002 3.880851 5.111301 2.563266 6.356093 1.533189 8.352678 8.301379 0.000000 4.616897 4.100121 5.735521 5.612669 7.138329 8.451261 10.760494 4.261533 6.233635 2.438536 1.390349 4.130133 4.756721 5.930089 4.779159 7.214781 3.821788 8.314255 1.444331 2.796190 9.710159 0.000000 6.756503 6.377654 6.438374 4.833731 6.979716 8.855440 10.952718 2.450042 4.138979 2.439951 1.331231 2.490876 2.429615 6.079168 4.620712 7.140416 3.797765 8.512658 2.787125 1.466792 9.700537 2.330285 0.000000 2.751813 4.127878 3.703862 5.060828 5.927579 6.432098 8.875268 6.517226 7.145839 2.478895 3.760801 4.807533 6.375127 4.343090 3.759984 5.744421 2.959184 6.524332 1.418190 3.745357 8.019963 2.473462 4.201917 0.000000 4.098301 2.766940 6.445529 6.885785 8.118302 9.224719 11.564276 5.133945 7.628580 3.740798 2.410100 5.549025 6.027134 6.905679 5.916047 8.214834 4.997465 9.166682 2.477605 4.217359 10.624913 1.422253 3.617607 2.846757 0.000000 8.241902 7.609358 7.732155 5.560011 7.862564 9.999158 11.951743 1.254997 3.659600 3.797969 2.446070 2.936441 1.409546 7.197697 5.686503 8.105816 4.994574 9.561111 4.291789 2.535756 10.626706 3.718226 1.505311 5.707002 4.854461 0.000000 1.798163 2.815122 4.736832 6.426708 7.070867 7.430115 9.843642 7.080290 8.359400 3.742261 4.208584 6.040947 7.335978 5.600395 5.115604 6.956743 4.358602 7.586055 2.435766 4.867498 9.110222 2.819057 4.995449 1.403601 2.437598 6.467541 0.000000 2.805028 1.800245 6.039283 7.238089 8.098964 8.786763 11.161373 6.497433 8.582478 4.247824 3.694319 6.363804 7.199733 6.776665 6.062566 8.113041 5.217761 8.857488 2.843750 5.070445 10.367516 2.446250 4.774796 2.468463 1.396068 6.121849 1.425567 0.000000 8.829751 9.092217 6.813440 3.723875 6.295976 8.552130 10.230915 3.676710 1.255467 3.649777 4.214017 1.411376 1.426252 5.857535 4.418423 6.461039 4.138432 7.997883 4.812180 2.378716 8.820088 5.002882 2.884700 6.087920 6.390202 2.548628 7.238790 7.380578 0.000000 6.337190 8.725766 2.059812 2.925761 3.412790 2.689490 5.129412 8.717834 6.456031 4.098642 6.938483 4.847632 7.256751 1.102892 2.207756 2.177994 2.644595 2.935041 4.863060 5.011868 4.094015 6.280728 6.406631 4.650463 7.265158 7.509796 5.913192 7.118383 6.116387 0.000000 5.626416 7.255668 2.513544 2.117973 2.704665 4.783383 6.602046 6.759129 5.282813 2.620098 4.970035 3.407587 5.558317 2.159178 1.114027 2.947868 2.180371 4.174114 3.274098 3.308396 5.441686 4.439553 4.499789 3.468889 5.470905 5.620015 4.703912 5.588993 4.666358 3.067148 0.000000 8.201373 10.455320 3.424093 2.592856 2.126285 2.984800 4.068791 9.382162 6.171985 5.386937 8.088622 5.254396 7.553910 2.144953 2.902808 1.108438 4.120829 2.202786 6.377040 5.871499 2.656274 7.679626 7.311864 6.404863 8.790377 8.135155 7.696432 8.806387 6.225081 2.382912 3.545550 0.000000 4.730646 6.580021 2.676371 3.372177 4.744490 4.827674 7.387453 6.899912 5.954936 2.103131 4.769340 3.796286 5.949745 2.562690 2.189777 4.087882 1.098907 5.034145 2.595399 3.345634 6.382564 3.993296 4.498249 2.524124 4.948272 5.807047 3.855759 4.900705 5.183031 2.460312 2.722014 4.448856 0.000000 6.403388 7.803967 3.871469 2.527102 4.838742 5.512806 7.806709 6.131495 4.387852 2.102265 4.701909 2.518738 4.737459 3.027916 2.167212 4.230454 1.104748 5.500505 3.308347 2.614210 6.590930 4.438209 3.968592 3.896884 5.691379 4.944743 5.264084 6.036035 3.776347 2.830615 3.039144 4.173938 1.791915 0.000000 7.281226 9.973072 2.875514 4.758255 2.443873 2.132483 2.701409 10.944175 8.619051 6.534235 9.070918 7.235457 9.531645 3.022683 4.225414 2.167288 5.466785 1.110037 6.972113 7.400436 2.165377 8.292692 8.676150 6.444500 9.029098 9.777149 7.375326 8.635449 8.399230 3.625508 4.200287 3.064687 5.366042 6.043374 0.000000 9.630183 12.164106 4.904988 5.159745 2.968587 3.364762 2.065670 11.834103 8.617037 7.870063 10.452480 7.862706 10.055165 4.325219 5.324792 2.829740 6.712853 2.175207 8.637603 8.419041 1.101314 9.927916 9.784036 8.406727 10.872423 10.621437 9.504601 10.692961 8.759426 4.732200 5.526048 2.889844 6.885754 6.971288 2.491433 0.000000 9.597610 12.243919 4.777429 5.041300 3.689309 2.642658 2.130359 11.829402 8.464893 7.676414 10.436650 7.691287 9.981616 4.004752 5.196764 2.787636 6.325349 2.166524 8.531657 8.283136 1.112139 9.901445 9.725588 8.298483 10.900103 10.581560 9.470119 10.717246 8.628549 3.972448 5.729320 2.449633 6.387527 6.373224 3.082257 1.807276 0.000000 4.962510 7.474795 0.994009 3.878931 2.762660 3.223956 5.134934 8.946748 7.549458 4.387445 6.764848 5.676116 7.897576 2.019580 2.708211 2.605716 3.599023 2.885730 4.551481 5.454783 4.386242 5.852304 6.581348 3.927329 6.502363 7.853099 4.849330 6.089632 6.992144 2.871173 2.384610 3.653114 3.378917 4.487830 2.549175 4.718961 4.961550 0.000000 7.639866 8.840535 4.436745 1.024634 3.752201 5.904386 7.538551 5.871469 2.969566 2.929954 5.085524 1.742070 3.988557 3.286529 2.006074 3.760659 2.473834 5.298266 4.260372 2.670066 6.143652 5.163115 4.038994 5.058922 6.517650 4.623710 6.413161 7.053832 2.703717 3.657749 2.543137 3.568680 3.524063 2.326278 5.751458 6.152155 6.007383 4.634716 0.000000 7.864834 9.686329 3.654280 2.138094 0.997935 4.453464 5.259655 8.301238 5.489341 4.835941 7.115990 4.556657 6.612309 2.728912 2.553499 1.988837 4.082325 3.257353 5.730117 5.103041 3.927111 6.822159 6.369664 5.938569 7.910332 7.121963 7.150463 8.062425 5.430383 3.619092 2.500658 2.249494 4.694080 4.463209 3.423847 3.620562 4.208697 3.364217 2.982527 0.000000 2.842927 4.968538 2.702049 4.669876 5.250069 5.377590 7.865063 7.307519 7.295004 2.769700 4.675402 4.987463 6.863954 3.495250 3.254369 4.912070 2.666096 5.559934 2.201532 4.148545 7.068776 3.478956 4.901662 1.093516 3.938587 6.383739 2.153820 3.445786 6.358067 3.769421 3.079704 5.622396 1.990744 3.648474 5.503291 7.527334 7.357922 3.042708 4.873221 5.394896 0.000000 6.289077 9.236273 2.114424 4.922530 3.837843 0.995281 3.625629 10.769079 8.736813 5.972999 8.667122 7.076519 9.474991 2.543163 4.049678 2.734960 4.714553 2.010472 6.323950 7.074311 3.249459 7.749839 8.368911 5.608979 8.431483 9.602114 6.532256 7.912303 8.381162 2.472444 4.391730 3.419027 4.219415 5.187573 2.323948 4.121098 3.584590 2.604705 5.811515 4.578648 4.531866 0.000000 4.982791 2.924239 7.514054 7.731138 9.042793 10.299589 12.608231 4.912541 8.045649 4.597373 2.597315 6.140319 6.209182 7.930198 6.862756 9.208724 5.943318 10.202073 3.455337 4.824375 11.645197 2.160736 3.922797 3.939057 1.092711 4.906668 3.442712 2.178633 6.794176 8.299431 6.396544 9.757074 5.969197 6.562648 10.052708 11.852773 11.917218 7.538232 7.274774 8.778174 5.030970 9.515949 0.000000 10.053402 9.664056 8.721580 5.778709 8.223737 10.610741 12.280731 2.540170 2.509905 5.144037 4.499326 3.325605 1.026475 7.877512 6.391608 8.505348 5.969698 10.040964 5.997876 3.747749 10.866496 5.689309 3.366109 7.393772 6.902296 2.080944 8.326582 8.124782 2.085690 8.148825 6.487639 8.292601 6.941334 5.646137 10.381733 10.749187 10.689601 8.847739 4.767760 7.334926 7.890236 10.396102 6.983247 0.000000 9.197124 12.183244 4.923587 6.674458 4.815001 2.291756 0.993657 13.229409 10.423182 8.674040 11.409902 9.258156 11.637221 4.875818 6.339991 3.990865 7.357978 2.526515 9.205585 9.564422 1.982011 10.614928 10.942648 8.601933 11.368204 12.012552 9.528290 10.889452 10.379701 4.862436 6.664576 4.261066 7.097240 7.648710 2.842968 2.866407 2.431428 5.023066 7.681479 5.654208 7.550367 3.098099 12.434971 12.449098 0.000000 0.1454318 0.0909979 0.0575732 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= 305 307 308 308 309 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 23005 NPrTT= 117058 LenC2= 17791 LenP2D= 53722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.43D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 306 307 310 310 310 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2282.55463832053 -2281.08971353517 1.464924785362 -2282.20771614222 -1.118002607051 -2281.91491428190 0.292801860317 -2283.09574136389 -1.180827081987 -2283.09916085879 -0.003419494898 -2283.13516551531 -0.036004656527 -2283.13769456668 -0.002529051370 -2283.13816479848 -0.000470231796 -2283.13825981977 -0.000095021286 -2283.13828414936 -0.000024329599 -2283.13828494395 -0.000000794583 -2283.13829386992 -0.000008925968 -2283.13830019814 -0.000006328225 -2283.13829641489 0.000003783255 -2283.13830582981 -0.000009414927 -2283.13830657275 -0.000000742934 -2283.13830658690 -0.000000014157 -2283.13830658814 -0.000000001233 -2283.13830658819 -0.000000000056 -2283.13830658833 -0.000000000136 -2283.13830659 21 2.275752043425e+03 -1.168428020088e+04 3.970444164069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365428 IEndB= 365428 NGot= 402653184 MDV= 402418979 LenX= 402418979 LenY= 402304294 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22743897e-01 1.38684529e+00 -8.89280065e-02 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 17 17 8 8 8 8 8 8 8 7 7 7 7 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 1 1 -0.030881606 0.035879530 -0.011377573 0.024416786 0.044852723 0.000751330 0.002251579 0.032579797 -0.003259042 -0.005118464 -0.027838785 0.004856438 0.010280257 0.014433901 0.022863919 -0.005419421 0.014385700 -0.024787368 -0.026797614 0.007592281 -0.000086724 0.076186795 0.009668969 0.013669685 -0.033287515 -0.067731144 0.009105686 0.005561881 0.000338420 -0.004350032 0.008332277 0.021676165 -0.001766016 -0.008266149 -0.007088780 0.000531791 -0.010468432 0.007485928 -0.004310707 0.001425761 -0.017194365 -0.005271858 -0.010507531 -0.002456840 -0.004240551 -0.008254259 -0.008325341 -0.005473670 0.004569721 0.001260598 -0.011618218 0.000453342 -0.015194776 0.002605333 -0.007596427 -0.003029079 -0.002307005 0.007643745 0.006028658 0.001372692 0.004014974 -0.001468362 0.011109755 0.010702601 -0.001978529 0.003623286 -0.017455706 -0.022168051 -0.001511059 -0.010638283 -0.018049794 -0.003606774 0.005420556 -0.012917030 0.003279973 -0.065563915 -0.013503951 -0.010498239 0.021899979 -0.020443615 0.007787921 -0.013884542 -0.024426711 -0.000762838 0.035420254 0.063644786 -0.007445868 0.003562416 -0.004391763 0.010328772 0.001939028 0.007787647 -0.003486060 0.000673398 0.004898459 -0.006287660 0.005437229 -0.005031625 0.008496459 0.002517330 0.008226567 0.009868454 0.001777745 -0.010550379 0.001121218 0.005853455 0.000711872 -0.001836931 0.008320831 -0.001907971 0.000041208 -0.001920981 -0.006319776 -0.000388568 0.002190601 0.003119549 -0.001141569 0.003738610 -0.001618632 0.006829271 0.005935203 0.003085392 0.003299327 0.002183310 0.000915615 -0.000994152 -0.003633801 -0.001807208 -0.000661489 -0.003797044 0.004846656 -0.001804582 0.000782025 0.002023297 -0.002267964 0.076186795 0.016729341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2283.17746724758 -2283.17749873117 -0.000031483587 -2283.17749675691 0.000001974256 -2283.17749948240 -0.000002725487 -2283.17749954458 -0.000000062182 -2283.17749957467 -0.000000030086 -2283.17749957682 -0.000000002154 -2283.17749957716 -0.000000000342 -2283.17749957716 0.000000000005 -2283.17749957710 0.000000000064 -2283.17749958 10 2.274632165268e+03 -1.159442058124e+04 3.925516476229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365428 IEndB= 365428 NGot= 402653184 MDV= 402418979 LenX= 402418979 LenY= 402304294 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. Fock matrices will be formed incrementally for 20 cycles. (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 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0.491340 0.505153 0.512018 0.519589 0.526472 0.542839 0.553086 0.568919 0.572206 0.588527 0.598771 0.606649 0.615449 0.619630 0.628292 0.631781 0.636813 0.638737 0.655461 0.662381 0.671123 0.677867 0.684001 0.696637 0.704383 0.724100 0.730443 0.733679 0.752870 0.756438 0.771215 0.779496 0.790714 0.796048 0.799308 0.805113 0.815210 0.820506 0.829224 0.846972 0.855352 0.861270 0.875063 0.879553 0.886779 0.892149 0.900952 0.916101 0.919822 0.924659 0.936941 0.941817 0.958214 0.970465 0.976520 0.983344 0.992042 1.013211 1.014940 1.030622 1.037971 1.044581 1.057474 1.068098 1.070850 1.084912 1.094971 1.103434 1.111859 1.135555 1.146530 1.160931 1.170945 1.208947 1.230935 1.247552 1.253362 1.284720 1.302501 1.311803 1.333793 1.383180 1.429485 1.453389 1.470986 1.564173 1.639613 1.668325 1.675787 1.683497 1.737154 1.765240 1.788940 5.811865 5.812508 5.848002 5.853149 5.877278 5.916626 8.721005 8.873287 22.200614 22.319018 22.390521 22.425548 22.468271 22.495241 22.503010 22.524679 22.558141 22.594693 22.607804 22.617718 22.619465 22.632861 22.642627 22.719140 31.417349 31.457763 31.495398 31.516343 41.463531 41.496408 41.501795 41.518303 41.520814 41.528552 41.553966 217.619080 217.788217 137.016815 137.016837 29.118621 29.116970 29.117158 29.118060 29.117336 29.118275 29.118883 22.044729 22.043644 22.044684 22.044562 15.958289 15.954474 15.956074 15.955600 15.954402 15.955476 15.952160 15.953135 15.958839 15.955787 15.957859 15.952781 15.953005 15.958102 15.958625 15.958388 21.398386 21.398378 20.478698 20.478556 20.497716 20.498686 20.498034 20.498524 2.165827 2.015983 2.573909 2.391828 2.472213 2.465396 2.498983 2.156189 2.165353 2.628185 1.978211 2.183233 2.704866 2.161217 1.779717 1.892766 2.143335 1.801311 1.826674 1.757877 1.966948 1.655339 1.823833 1.712394 1.805627 1.607225 1.529622 1.571388 1.638061 1.893326 1.586250 1.445473 1.287630 1.508108 1.709932 1.406713 1.433201 1.816132 1.580562 1.580201 1.386768 1.455275 1.441337 1.744469 1.572974 2.118789 1.426284 1.684393 1.655497 2.139340 2.445110 1.574186 1.587324 1.494337 1.536145 1.549402 1.665659 2.021630 1.919572 1.976844 2.307817 2.069765 2.552199 2.120898 2.124315 2.130751 1.766224 2.201673 2.219573 2.126906 2.379532 2.140878 1.980590 2.266239 2.412068 2.230203 2.262274 2.231264 1.922476 1.843734 1.607750 2.690604 2.136434 2.187568 3.023954 1.713144 1.853728 2.103599 2.124593 1.679036 1.778151 1.957022 1.526230 1.822922 1.868739 1.885003 1.758627 1.706517 2.018378 1.750350 1.674006 1.994375 1.762352 1.849462 1.992279 1.874957 2.262742 1.756939 1.782414 1.658103 1.714706 1.664510 1.363288 1.965314 1.815545 1.747122 1.518363 1.627773 1.922760 2.025099 2.005557 1.638680 1.599495 2.069627 1.855517 1.859194 2.115564 1.463486 1.986002 1.536891 2.383866 1.807268 2.061414 1.832284 1.541082 1.997038 1.836263 1.647809 1.945801 1.720738 2.173731 1.859516 1.693115 1.765060 2.005335 2.090113 1.857656 2.114308 2.142833 2.042225 1.691471 2.312329 1.814608 1.994954 2.142975 1.945670 2.016039 2.240563 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74386 1.22398 0.97514 1.00942 1.09864 0.92078 1.79714 1.78883 1.80104 0.22740 0.22808 0.22761 0.85632 0.74969 0.89954 0.81032 0.66221 0.92908 0.74385 1.22399 0.97505 1.00957 1.09735 0.92027 1.79836 1.78614 1.80256 0.22734 0.22839 0.22751 0.87139 0.71461 0.91904 0.83779 0.62176 0.95658 1.13235 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0.22351 1.17442 0.81395 0.73921 0.68714 0.88574 0.82709 0.84582 -0.09131 0.00690 0.22898 1.17447 0.81428 0.79174 0.20024 0.83631 0.87498 0.78586 0.17964 0.10604 0.16462 0.51669 0.19543 0.51162 0.26468 0.51177 0.24792 0.51289 0.23725 0.50374 0.20212 0.51213 0.26332 0.51388 0.25164 0.51242 0.29880 0.47951 0.15959 0.44389 0.11948 0.47013 0.14340 0.50340 0.17878 0.47358 0.14884 0.50352 0.18815 0.47993 0.14833 0.48053 0.16391 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 39 40 41 42 43 44 45 Cl Cl O O O O O O O N N N N 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 H H 0.050925 0.038466 -0.474395 -0.478751 -0.456007 -0.472700 -0.441074 -0.187369 -0.193277 -0.164599 0.117953 -0.252554 -0.408681 -0.185165 -0.096151 -0.141898 -0.515658 -0.128128 0.393600 0.239743 -0.329175 -0.013914 -0.168085 -0.276895 -0.300969 0.166474 -0.134364 -0.117916 0.071820 0.287886 0.223705 0.240301 0.249858 0.294141 0.224548 0.234481 0.188783 0.360893 0.436629 0.386473 0.317825 0.377579 0.308333 0.371746 0.355562 0.00000 1.48304748e+00 1.33557486e+00 -1.06316726e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7695 3.3947 -2.7023 5.7477 -246.2595 -194.5787 -182.5687 3.1140 6.2503 3.6290 -38.4572 13.2236 25.2336 3.1140 6.2503 3.6290 302.2634 -158.9118 36.2514 13.0230 -58.3253 -70.1441 24.0657 -83.6654 8.9593 7.0153 -17431.2473 -8284.1974 -858.5258 48.8364 711.3261 -625.0135 877.6941 276.1208 808.1944 -3265.9243 -2430.2507 -1452.0078 217.3458 117.6564 -148.3717 0 -2283.1774996 3.929E-9 2.883E-5 -28.5919828,9.8314341,18.7605488,2.3152121,4.6469534,2.6980774 C01 [X(C16H16Cl2N4O7)] 1.4830475 1.3355749 -1.0631673 @ 0.000006957 0.000005619 0.000007223 -0.000009930 -0.000001213 0.000010529 -0.000024132 0.000035494 -0.000037608 0.000046481 -0.000084678 0.000005353 -0.000025731 -0.000011072 -0.000058884 0.000014369 0.000025194 0.000022768 0.000022756 -0.000024210 -0.000014719 0.000004104 -0.000010204 -0.000028319 -0.000006630 -0.000012615 0.000005607 -0.000041688 0.000030735 -0.000030150 0.000008749 -0.000002067 0.000006410 -0.000024000 -0.000014132 0.000050919 0.000005454 -0.000004731 -0.000021148 -0.000082728 -0.000063359 -0.000010051 0.000010449 0.000031342 0.000002767 0.000088138 0.000000284 0.000105219 0.000062284 0.000001865 -0.000038600 -0.000008195 -0.000044935 -0.000070488 0.000006870 -0.000003400 0.000011229 0.000003250 -0.000015392 0.000043623 -0.000043574 -0.000024086 0.000005769 -0.000001976 0.000004005 0.000009593 -0.000008122 0.000005571 -0.000038266 0.000017895 -0.000016698 -0.000014652 -0.000021041 -0.000025151 -0.000005829 0.000002711 0.000012010 0.000064306 -0.000010090 0.000004873 0.000002748 0.000014021 0.000014564 0.000014456 0.000014951 0.000018091 -0.000032424 -0.000020624 0.000008055 0.000019158 0.000014276 -0.000016982 -0.000012894 -0.000008695 0.000026114 -0.000020751 0.000008824 0.000001635 0.000009309 -0.000004933 0.000008437 -0.000000435 0.000019893 0.000011484 0.000029187 0.000029375 -0.000003746 -0.000003278 -0.000015413 0.000003549 0.000009637 0.000003969 0.000007672 0.000024444 -0.000056912 0.000092547 -0.000051108 0.000014260 -0.000020046 0.000026765 -0.000007683 0.000008980 0.000032947 0.000006135 0.000010283 -0.000012433 0.000003228 0.000003147 0.000008242 0.000000700 -0.000005598 -0.000006843 -0.000008005 0.000032763 -0.000019328 431.0997999999998 AuxInfo=1/0/N:25,24,17,21,28,27,22,19,15,18,23,14,16,20,26,29,2,1,11,12,13,10,7,4,6,3,5,8,9/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,19.2,20.2,28.1,29.1/rA:45ClClOOOOOO1O1NN2N2NCCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s3;s4s14;s5s14;s10s15;s6s16;s10;s10s12;s7s18;s11s19;s11s20;s19;s22;s8s13s23;s1s24;s2s25s27;s9s12s13;s14;s15;s16;s17;s17;s18;s21;s21;s3;s4;s5;s24;s6;s25;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000238046 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H16Cl2N4O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 431.0997999999998 0 1 AuxInfo=1/0/N:25,24,17,21,28,27,22,19,15,18,23,14,16,20,26,29,2,1,11,12,13,10,7,4,6,3,5,8,9/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,19.2,20.2,28.1,29.1/rA:45ClClOOOOOO1O1NN2N2NCCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s3;s4s14;s5s14;s10s15;s6s16;s10;s10s12;s7s18;s11s19;s11s20;s19;s22;s8s13s23;s1s24;s2s25s27;s9s12s13;s14;s15;s16;s17;s17;s18;s21;s21;s3;s4;s5;s24;s6;s25;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19697.inp" -scrdir="/scratch/" chk=000238046-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 000238046 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 35 35 16 16 16 16 16 16 16 14 14 14 14 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 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 2 2 2 2 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 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 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| 0.000246 0.000068 0.080803 0.024115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.162366e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3111.0944436582 338 784 338 115 115 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 45 45 45 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 0 0 0 0 0 0 0 431.0997999999998 AuxInfo=1/0/N:25,24,17,21,28,27,22,19,15,18,23,14,16,20,26,29,2,1,11,12,13,10,7,4,6,3,5,8,9/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,19.2,20.2,28.1,29.1/rA:45ClClOOOOOO1O1NN2N2NCCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s3;s4s14;s5s14;s10s15;s6s16;s10;s10s12;s7s18;s11s19;s11s20;s19;s22;s8s13s23;s1s24;s2s25s27;s9s12s13;s14;s15;s16;s17;s17;s18;s21;s21;s3;s4;s5;s24;s6;s25;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.268635 0.000000 4.877122 7.485916 0.000000 7.450994 8.998370 3.701164 0.000000 7.561320 9.649385 3.147512 2.814972 0.000000 7.264962 10.162504 2.831230 4.955311 3.703309 0.000000 9.619570 12.496612 5.173118 6.518882 4.437344 2.789034 0.000000 8.877549 7.785352 8.854340 6.804163 9.037828 11.201335 13.170629 0.000000 9.884890 10.311311 7.372307 3.903345 6.421683 8.767253 10.200609 4.661546 0.000000 5.228842 6.047758 4.087223 3.312083 5.215909 6.511956 8.784963 4.876138 4.688107 0.000000 6.006310 5.170823 6.659029 5.748888 7.602199 9.273538 11.480902 2.873446 5.467546 2.844156 0.000000 7.550190 8.133320 5.450294 2.710637 5.307697 7.324220 9.182394 4.190284 2.341017 2.348518 3.701309 0.000000 9.048754 8.791136 7.756852 4.995441 7.453865 9.737420 11.509159 2.334081 2.329172 4.119762 3.653049 2.418199 0.000000 6.077264 8.387576 1.489706 2.442489 2.475214 2.810686 4.988342 8.400720 6.236574 3.817586 6.590607 4.574298 6.973915 0.000000 6.026157 7.785976 2.446246 1.456472 2.809900 4.351980 6.341236 6.892972 4.928798 2.552256 5.243699 3.110857 5.473350 1.547055 0.000000 7.343690 9.694177 2.523384 2.741243 1.471739 2.505535 3.846516 9.328082 6.591400 5.086876 7.767303 5.356437 7.693489 1.545654 2.554789 0.000000 5.473015 6.983877 3.075582 2.488885 4.347610 5.176181 7.513108 6.157719 4.889445 1.489219 4.325238 2.740802 4.991110 2.536110 1.550330 3.889200 0.000000 7.614846 10.297808 2.869669 4.283233 2.418324 1.478015 2.461601 10.769578 8.131723 6.332470 9.020090 6.858168 9.212613 2.567963 3.909997 1.546637 5.102724 0.000000 4.078476 4.643956 4.339541 4.529125 5.957573 7.020639 9.382513 5.134216 5.940790 1.405475 2.484903 3.632624 4.985237 4.537765 3.508976 5.886529 2.525991 6.942115 0.000000 6.480718 6.825802 5.239160 3.423547 5.705695 7.494751 9.573579 3.716278 3.536017 1.399069 2.469596 1.338591 2.722943 4.707151 3.240556 5.750322 2.474941 7.150235 2.435995 0.000000 9.138986 11.824074 4.391987 5.130199 3.206860 2.388516 1.461193 11.855238 8.752549 7.623126 10.320859 7.820628 10.120003 3.880851 5.111301 2.563267 6.356093 1.533190 8.352679 8.301379 0.000000 4.616897 4.100121 5.735521 5.612669 7.138329 8.451260 10.760494 4.261532 6.233636 2.438536 1.390349 4.130132 4.756721 5.930089 4.779160 7.214781 3.821788 8.314254 1.444331 2.796189 9.710160 0.000000 6.756503 6.377654 6.438374 4.833731 6.979716 8.855440 10.952718 2.450042 4.138979 2.439950 1.331231 2.490875 2.429614 6.079168 4.620712 7.140416 3.797765 8.512657 2.787125 1.466792 9.700537 2.330285 0.000000 2.751813 4.127879 3.703862 5.060828 5.927579 6.432097 8.875268 6.517226 7.145839 2.478895 3.760802 4.807532 6.375127 4.343089 3.759984 5.744421 2.959184 6.524331 1.418190 3.745356 8.019963 2.473462 4.201917 0.000000 4.098301 2.766940 6.445529 6.885785 8.118302 9.224718 11.564276 5.133945 7.628580 3.740797 2.410100 5.549025 6.027134 6.905678 5.916047 8.214834 4.997465 9.166681 2.477605 4.217358 10.624913 1.422253 3.617607 2.846757 0.000000 8.241902 7.609358 7.732155 5.560010 7.862564 9.999157 11.951743 1.254997 3.659600 3.797968 2.446069 2.936440 1.409545 7.197697 5.686502 8.105815 4.994574 9.561110 4.291789 2.535756 10.626706 3.718226 1.505311 5.707002 4.854461 0.000000 1.798163 2.815123 4.736832 6.426707 7.070867 7.430115 9.843643 7.080290 8.359400 3.742261 4.208584 6.040946 7.335978 5.600395 5.115604 6.956743 4.358601 7.586055 2.435766 4.867498 9.110223 2.819057 4.995448 1.403601 2.437598 6.467540 0.000000 2.805028 1.800245 6.039283 7.238089 8.098965 8.786762 11.161373 6.497433 8.582478 4.247824 3.694320 6.363804 7.199733 6.776665 6.062567 8.113041 5.217761 8.857487 2.843750 5.070444 10.367517 2.446250 4.774796 2.468464 1.396068 6.121849 1.425567 0.000000 8.829751 9.092217 6.813440 3.723876 6.295976 8.552130 10.230915 3.676710 1.255467 3.649777 4.214016 1.411376 1.426253 5.857535 4.418423 6.461039 4.138431 7.997883 4.812180 2.378716 8.820088 5.002881 2.884700 6.087920 6.390202 2.548628 7.238790 7.380577 0.000000 6.337190 8.725766 2.059812 2.925761 3.412789 2.689489 5.129412 8.717833 6.456031 4.098643 6.938484 4.847632 7.256751 1.102892 2.207755 2.177994 2.644595 2.935041 4.863060 5.011868 4.094015 6.280728 6.406631 4.650463 7.265158 7.509796 5.913192 7.118383 6.116387 0.000000 5.626417 7.255669 2.513544 2.117973 2.704665 4.783383 6.602046 6.759129 5.282814 2.620099 4.970036 3.407587 5.558317 2.159178 1.114028 2.947868 2.180371 4.174114 3.274098 3.308397 5.441686 4.439554 4.499789 3.468890 5.470905 5.620015 4.703912 5.588993 4.666358 3.067148 0.000000 8.201373 10.455320 3.424093 2.592855 2.126284 2.984800 4.068791 9.382161 6.171985 5.386937 8.088622 5.254396 7.553910 2.144953 2.902808 1.108438 4.120829 2.202786 6.377040 5.871499 2.656274 7.679626 7.311864 6.404862 8.790377 8.135154 7.696432 8.806387 6.225080 2.382912 3.545549 0.000000 4.730646 6.580021 2.676371 3.372178 4.744490 4.827674 7.387453 6.899912 5.954936 2.103131 4.769340 3.796286 5.949745 2.562690 2.189777 4.087882 1.098907 5.034144 2.595399 3.345633 6.382564 3.993295 4.498249 2.524123 4.948271 5.807046 3.855759 4.900705 5.183031 2.460313 2.722015 4.448856 0.000000 6.403388 7.803967 3.871469 2.527102 4.838742 5.512805 7.806709 6.131494 4.387853 2.102265 4.701909 2.518738 4.737459 3.027916 2.167212 4.230454 1.104748 5.500505 3.308347 2.614209 6.590930 4.438208 3.968592 3.896883 5.691379 4.944743 5.264083 6.036034 3.776347 2.830615 3.039145 4.173938 1.791915 0.000000 7.281226 9.973072 2.875514 4.758255 2.443873 2.132483 2.701409 10.944175 8.619051 6.534235 9.070918 7.235457 9.531645 3.022683 4.225414 2.167288 5.466785 1.110037 6.972113 7.400436 2.165377 8.292692 8.676150 6.444500 9.029097 9.777149 7.375326 8.635449 8.399230 3.625508 4.200287 3.064687 5.366042 6.043374 0.000000 9.630183 12.164106 4.904988 5.159745 2.968587 3.364762 2.065670 11.834103 8.617038 7.870064 10.452481 7.862706 10.055166 4.325219 5.324793 2.829740 6.712853 2.175208 8.637604 8.419042 1.101314 9.927917 9.784037 8.406727 10.872423 10.621436 9.504601 10.692961 8.759426 4.732199 5.526048 2.889844 6.885754 6.971289 2.491434 0.000000 9.597610 12.243919 4.777429 5.041300 3.689309 2.642659 2.130358 11.829402 8.464893 7.676415 10.436650 7.691287 9.981616 4.004753 5.196764 2.787636 6.325349 2.166525 8.531657 8.283136 1.112140 9.901445 9.725588 8.298483 10.900103 10.581560 9.470119 10.717247 8.628549 3.972447 5.729321 2.449634 6.387528 6.373224 3.082257 1.807276 0.000000 4.962510 7.474795 0.994009 3.878932 2.762661 3.223955 5.134934 8.946748 7.549458 4.387446 6.764849 5.676117 7.897577 2.019580 2.708212 2.605716 3.599023 2.885729 4.551482 5.454784 4.386242 5.852304 6.581348 3.927329 6.502363 7.853100 4.849330 6.089632 6.992144 2.871172 2.384611 3.653114 3.378918 4.487831 2.549175 4.718961 4.961550 0.000000 7.639866 8.840536 4.436745 1.024634 3.752202 5.904386 7.538551 5.871468 2.969565 2.929954 5.085524 1.742069 3.988557 3.286529 2.006074 3.760660 2.473833 5.298266 4.260371 2.670066 6.143653 5.163115 4.038994 5.058921 6.517649 4.623710 6.413160 7.053832 2.703716 3.657749 2.543137 3.568680 3.524063 2.326278 5.751459 6.152155 6.007384 4.634717 0.000000 7.864835 9.686329 3.654280 2.138094 0.997935 4.453464 5.259655 8.301238 5.489341 4.835941 7.115990 4.556657 6.612309 2.728912 2.553499 1.988837 4.082325 3.257354 5.730117 5.103041 3.927111 6.822159 6.369664 5.938569 7.910332 7.121962 7.150463 8.062426 5.430383 3.619092 2.500658 2.249493 4.694080 4.463209 3.423847 3.620562 4.208697 3.364217 2.982528 0.000000 2.842927 4.968538 2.702049 4.669877 5.250069 5.377590 7.865062 7.307519 7.295005 2.769701 4.675403 4.987463 6.863955 3.495249 3.254369 4.912070 2.666097 5.559934 2.201533 4.148545 7.068776 3.478956 4.901663 1.093516 3.938587 6.383739 2.153820 3.445786 6.358067 3.769421 3.079705 5.622396 1.990744 3.648474 5.503291 7.527334 7.357922 3.042708 4.873222 5.394897 0.000000 6.289077 9.236274 2.114424 4.922530 3.837843 0.995280 3.625629 10.769079 8.736813 5.973000 8.667123 7.076519 9.474992 2.543164 4.049679 2.734960 4.714553 2.010472 6.323950 7.074311 3.249459 7.749839 8.368911 5.608979 8.431483 9.602114 6.532256 7.912304 8.381162 2.472444 4.391731 3.419027 4.219415 5.187574 2.323948 4.121098 3.584590 2.604705 5.811516 4.578648 4.531866 0.000000 4.982791 2.924239 7.514054 7.731138 9.042794 10.299589 12.608231 4.912540 8.045649 4.597373 2.597315 6.140319 6.209181 7.930198 6.862756 9.208724 5.943319 10.202073 3.455337 4.824375 11.645197 2.160736 3.922797 3.939058 1.092712 4.906668 3.442713 2.178633 6.794176 8.299431 6.396544 9.757074 5.969197 6.562648 10.052708 11.852774 11.917218 7.538233 7.274774 8.778175 5.030971 9.515950 0.000000 10.053402 9.664057 8.721580 5.778709 8.223737 10.610741 12.280731 2.540170 2.509905 5.144037 4.499326 3.325605 1.026475 7.877512 6.391608 8.505348 5.969698 10.040964 5.997877 3.747749 10.866496 5.689309 3.366110 7.393772 6.902296 2.080944 8.326582 8.124782 2.085691 8.148825 6.487639 8.292601 6.941334 5.646137 10.381733 10.749187 10.689601 8.847740 4.767759 7.334926 7.890237 10.396103 6.983247 0.000000 9.197123 12.183244 4.923587 6.674457 4.815000 2.291756 0.993657 13.229409 10.423182 8.674040 11.409902 9.258156 11.637222 4.875818 6.339991 3.990865 7.357977 2.526516 9.205584 9.564422 1.982011 10.614928 10.942647 8.601932 11.368203 12.012552 9.528289 10.889452 10.379701 4.862435 6.664576 4.261066 7.097240 7.648710 2.842968 2.866406 2.431428 5.023065 7.681479 5.654208 7.550366 3.098098 12.434971 12.449098 0.000000 C16H16Cl2N4O7 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 0 0 0 0 0 0 0 431.0997999999998 AuxInfo=1/0/N:25,24,17,21,28,27,22,19,15,18,23,14,16,20,26,29,2,1,11,12,13,10,7,4,6,3,5,8,9/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.3,14.3,15.3,16.3,19.2,20.2,28.1,29.1/rA:45ClClOOOOOO1O1NN2N2NCCCCCC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s3;s4s14;s5s14;s10s15;s6s16;s10;s10s12;s7s18;s11s19;s11s20;s19;s22;s8s13s23;s1s24;s2s25s27;s9s12s13;s14;s15;s16;s17;s17;s18;s21;s21;s3;s4;s5;s24;s6;s25;s13;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1454318 0.0909979 0.0575732 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= 23005 NPrTT= 117058 LenC2= 17791 LenP2D= 53722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.43D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 305 305 307 307 308 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2282.60122157101 -2280.84305094475 1.758170626261 -2282.17941890941 -1.336367964659 -2281.35976511072 0.819653798690 -2283.11834920357 -1.758584092850 -2283.13325746361 -0.014908260042 -2283.17320098689 -0.039943523280 -2283.17491257169 -0.001711584803 -2283.17726122492 -0.002348653228 -2283.17756811659 -0.000306891668 -2283.17764382269 -0.000075706103 -2283.17767744999 -0.000033627298 -2283.17769136342 -0.000013913434 -2283.17769608071 -0.000004717286 -2283.17757165391 0.000124426803 -2283.17758173412 -0.000010080219 -2283.17757890396 0.000002830162 -2283.17758209976 -0.000003195798 -2283.17758216792 -0.000000068160 -2283.17758217158 -0.000000003656 -2283.17758217212 -0.000000000542 -2283.17758217216 -0.000000000039 -2283.17758217219 -0.000000000033 -2283.17758217 23 2.274631866832e+03 -1.159442005820e+04 3.925516165540e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 365980 IEndB= 365980 NGot= 939524096 MDV= 939289339 LenX= 939289339 LenY= 939174654 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523304 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.56D-14 1.00D-09 XBig12= 1.84D+03 3.05D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.56D-14 1.00D-09 XBig12= 5.23D+02 6.04D+00. 135 vectors produced by pass 2 Test12= 2.56D-14 1.00D-09 XBig12= 2.97D+00 2.04D-01. 135 vectors produced by pass 3 Test12= 2.56D-14 1.00D-09 XBig12= 6.32D-03 1.02D-02. 118 vectors produced by pass 4 Test12= 2.56D-14 1.00D-09 XBig12= 2.51D-06 1.21D-04. 30 vectors produced by pass 5 Test12= 2.56D-14 1.00D-09 XBig12= 3.17D-10 1.80D-06. 3 vectors produced by pass 6 Test12= 2.56D-14 1.00D-09 XBig12= 7.12D-14 4.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 691 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.626 21.967 418.395 -17.673 1.862 128.512 567.937 88.280 958.901 -55.226 5.046 225.316 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8635.400S Tue Jan 9 11:56:46 2018 -100.75630 -100.74942 -18.80833 -18.78447 -18.77866 -18.77159 -18.77040 -18.76814 -18.74594 -14.13655 -14.08015 -14.07926 -14.05303 -10.06983 -10.05786 -10.05599 -10.03610 -10.03471 -10.02657 -10.01917 -10.01372 -9.99243 -9.99115 -9.98449 -9.98167 -9.97819 -9.96803 -9.95940 -9.93828 -9.23513 -9.22824 -7.06137 -7.05461 -7.04729 -7.04613 -7.04013 -7.03937 -1.01636 -0.99346 -0.99219 -0.97780 -0.94824 -0.94181 -0.93371 -0.92634 -0.91136 -0.91004 -0.88250 -0.86803 -0.82663 -0.81404 -0.75822 -0.74769 -0.74112 -0.71883 -0.69134 -0.67987 -0.66403 -0.63073 -0.62011 -0.60138 -0.59542 -0.57383 -0.56736 -0.55549 -0.53946 -0.52386 -0.51192 -0.50959 -0.49259 -0.48909 -0.47724 -0.46963 -0.46742 -0.46330 -0.45971 -0.45074 -0.44068 -0.43619 -0.43252 -0.42172 -0.41409 -0.41212 -0.40491 -0.40180 -0.40030 -0.39832 -0.39303 -0.38144 -0.37711 -0.36360 -0.35861 -0.35469 -0.35323 -0.33971 -0.33300 -0.32879 -0.32452 -0.30622 -0.30352 -0.30038 -0.29797 -0.29001 -0.27806 -0.27469 -0.27431 -0.26933 -0.26707 -0.26247 -0.25112 -0.24409 -0.24309 -0.23550 -0.23169 -0.20900 -0.17577 -0.11814 -0.09931 -0.08359 -0.07347 -0.05208 -0.02611 -0.00193 0.01691 0.02279 0.02705 0.04677 0.05155 0.05813 0.06116 0.06553 0.07290 0.08189 0.08721 0.09324 0.09666 0.10003 0.10932 0.11263 0.11489 0.11910 0.12561 0.12882 0.13383 0.13654 0.14160 0.14898 0.15314 0.16052 0.16278 0.17026 0.17755 0.18238 0.19185 0.19708 0.20257 0.20605 0.20655 0.21432 0.21847 0.22067 0.22815 0.24322 0.24706 0.24960 0.25970 0.26569 0.27216 0.27367 0.27982 0.28576 0.29215 0.29913 0.30097 0.30770 0.30956 0.31333 0.31846 0.31917 0.32176 0.32455 0.32835 0.33213 0.34106 0.34957 0.35178 0.35851 0.36820 0.36975 0.37575 0.38238 0.39293 0.39388 0.39883 0.40980 0.41284 0.42092 0.43134 0.44079 0.44389 0.44637 0.45033 0.46506 0.47083 0.47515 0.48030 0.48808 0.49010 0.49133 0.50512 0.51200 0.51957 0.52647 0.54284 0.55307 0.56892 0.57220 0.58851 0.59875 0.60664 0.61541 0.61960 0.62829 0.63180 0.63681 0.63873 0.65546 0.66238 0.67112 0.67787 0.68398 0.69664 0.70437 0.72409 0.73046 0.73368 0.75289 0.75643 0.77122 0.77949 0.79072 0.79603 0.79930 0.80510 0.81521 0.82050 0.82921 0.84698 0.85536 0.86127 0.87506 0.87957 0.88679 0.89213 0.90096 0.91608 0.91981 0.92467 0.93693 0.94182 0.95821 0.97046 0.97651 0.98334 0.99203 1.01317 1.01495 1.03061 1.03798 1.04459 1.05745 1.06809 1.07083 1.08492 1.09496 1.10344 1.11185 1.13555 1.14653 1.16095 1.17094 1.20894 1.23094 1.24756 1.25337 1.28474 1.30249 1.31182 1.33381 1.38319 1.42949 1.45339 1.47102 1.56416 1.63961 1.66833 1.67580 1.68349 1.73715 1.76524 1.78894 5.81186 5.81251 5.84802 5.85314 5.87727 5.91659 8.72101 8.87330 22.20061 22.31901 22.39052 22.42554 22.46826 22.49524 22.50301 22.52467 22.55814 22.59469 22.60780 22.61771 22.61946 22.63286 22.64262 22.71913 31.41735 31.45776 31.49538 31.51634 41.46352 41.49642 41.50179 41.51831 41.52081 41.52856 41.55396 217.61908 217.78822 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 39 40 41 42 43 44 45 Cl Cl O O O O O O O N N N N 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 H H 0.050933 0.038511 -0.474341 -0.478728 -0.456009 -0.472721 -0.441083 -0.187385 -0.193226 -0.164661 0.118081 -0.252565 -0.408702 -0.185373 -0.096241 -0.141855 -0.515619 -0.128062 0.393480 0.239855 -0.329229 -0.014035 -0.168194 -0.276819 -0.300935 0.166554 -0.134292 -0.118009 0.071724 0.287901 0.223738 0.240306 0.249851 0.294162 0.224589 0.234497 0.188779 0.360916 0.436672 0.386470 0.317852 0.377585 0.308329 0.371735 0.355567 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 25 26 27 28 29 Cl Cl O O O O O O O N N N N C C C C C C C C C C C C C C C C 0.050933 0.038511 -0.113425 -0.042056 -0.069539 -0.095136 -0.085516 -0.187385 -0.193226 -0.164661 0.118081 -0.252565 -0.036967 0.102528 0.127497 0.098451 0.028394 0.096526 0.393480 0.239855 0.094047 -0.014035 -0.168194 0.041033 0.007393 0.166554 -0.134292 -0.118009 0.071724 0.00000 -1.74300710e+00 -1.25029480e+00 -7.16459703e-01 3.10625816e+02 2.19670531e+01 4.18394856e+02 -1.76733154e+01 1.86180390e+00 1.28511772e+02 -2.6527 -0.0014 0.0004 0.0009 3.9371 5.8152 18.9071 29.9300 33.8949 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6599 29.8509 33.8627 41.9867 46.6873 54.4356 82.3371 83.2045 102.5268 107.0649 125.8898 136.4901 148.6026 162.2220 169.7540 175.9195 184.5589 219.2972 233.6066 250.0034 262.5163 265.4457 273.9469 281.1989 295.7915 349.5617 361.8689 369.5212 376.1104 392.5597 405.4957 446.1837 452.0212 460.6496 484.5838 491.1843 492.4497 507.6264 514.3884 528.0544 542.6016 563.3524 592.2735 599.5098 619.7807 622.8803 634.1345 649.7470 656.8722 663.9129 707.2274 720.7399 724.8769 735.1154 771.6670 783.0379 796.0405 818.1934 834.6500 855.7346 866.3649 880.8403 892.7451 901.5166 922.6616 945.2041 970.9933 983.5410 1002.4737 1017.9222 1032.0339 1042.5632 1059.8857 1065.6427 1088.6346 1113.2515 1115.2012 1131.2299 1167.3338 1177.2013 1181.4928 1215.0547 1219.7380 1233.0909 1260.7789 1263.2079 1266.0267 1286.2959 1301.2718 1311.5154 1316.2352 1323.9995 1332.7590 1338.8563 1345.9276 1360.8547 1364.8377 1367.4058 1370.4880 1382.9146 1384.2035 1396.9764 1412.0667 1455.8453 1461.8938 1462.2292 1477.0769 1491.8382 1525.8141 1542.8935 1600.7863 1636.1118 1640.3335 2926.8811 2949.7552 2960.6692 2983.5323 3005.7255 3038.8173 3062.5206 3097.3726 3120.4854 3157.7801 3186.8677 3461.2386 3493.7366 3507.5724 3521.9546 3527.4140 8.2262 9.4518 6.6680 8.7265 12.0689 9.0113 8.6568 6.0549 6.1607 5.9635 4.3647 9.5992 8.6752 7.1204 7.7019 6.1500 24.4010 6.6466 9.0828 10.5799 5.0512 8.1429 8.0896 5.5554 5.1622 5.6812 10.1529 4.8559 7.0512 5.7719 5.1423 3.7886 6.2564 5.6612 1.6019 1.8149 2.3658 3.6678 2.0613 5.5420 6.7312 4.5133 3.7493 4.2101 2.0376 7.6459 1.8301 1.4199 4.2636 4.5173 4.2626 4.6595 4.8093 4.2121 2.0296 5.6014 4.8948 5.7065 4.2798 2.5677 1.5702 1.3719 1.7199 1.4446 8.9289 5.2208 5.3885 4.0886 4.8698 2.6786 3.7809 2.5283 3.3840 2.6626 4.0110 2.4188 2.3683 4.2540 1.1662 1.8890 2.4116 1.1936 4.2540 1.7799 1.3857 1.5403 1.1794 4.9095 1.2606 1.2423 1.6131 1.2516 1.7838 2.2602 1.3995 1.4833 1.3676 1.5214 1.3164 1.3872 5.1131 1.6399 6.2747 2.1370 1.0920 1.6695 1.4735 4.5247 7.2940 8.5034 7.6643 6.7098 7.6201 1.0818 1.0700 1.0713 1.0831 1.0848 1.0639 1.0870 1.0944 1.1005 1.0935 1.0936 1.0650 1.0654 1.0770 1.0654 1.0650 0.0017 0.0050 0.0045 0.0091 0.0155 0.0157 0.0346 0.0247 0.0382 0.0403 0.0408 0.1054 0.1129 0.1104 0.1308 0.1121 0.4897 0.1883 0.2920 0.3896 0.2051 0.3381 0.3577 0.2588 0.2661 0.4090 0.7833 0.3907 0.5877 0.5241 0.4982 0.4444 0.7532 0.7078 0.2216 0.2580 0.3380 0.5569 0.3213 0.9105 1.1676 0.8439 0.7749 0.8915 0.4612 1.7478 0.4336 0.3532 1.0839 1.1731 1.2562 1.4261 1.4889 1.3411 0.7121 2.0236 1.8275 2.2508 1.7566 1.1078 0.6944 0.6271 0.8076 0.6918 4.4785 2.7481 2.9933 2.3303 2.8834 1.6353 2.3727 1.6191 2.2397 1.7815 2.8007 1.7662 1.7354 3.2074 0.9363 1.5424 1.9835 1.0383 3.7289 1.5945 1.2978 1.4481 1.1137 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