Gaussian 09 GINC-KIMIK2035 CBGUSER 000236745 EM64L-G09RevD.01 15-Dec-2017 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 253.59699999999987 0 1 AuxInfo=1/0/N:18,17,7,6,14,15,12,13,10,11,8,9,16,1,5,3,4,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:34ClOO1O1NCCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s3s5s6;s1s7;;s8;s8;s11s12;s11s13;s2s4s11;s2;s17;s6;s6;s7;s7;s5;s10;s10;s12;s13;s14;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13011.inp" -scrdir="/scratch/" chk=000236745.chk nprocshared=4 mem=7GB #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 000236745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 13 13 14 15 17 17 17 18 18 18 10 16 17 9 16 8 9 23 7 9 19 20 10 21 22 12 13 24 25 14 15 16 14 26 15 27 28 29 18 30 31 32 33 34 1.797 1.3772 1.4712 1.2126 1.2134 1.4265 1.4198 1.0238 1.5331 1.5163 1.1115 1.1117 1.5185 1.1153 1.1115 1.4152 1.407 1.1072 1.106 1.4066 1.4045 1.4752 1.3901 1.0872 1.392 1.0962 1.0951 1.0951 1.5133 1.1036 1.1036 1.0965 1.0988 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 8 8 9 7 7 7 9 9 19 6 6 6 10 10 21 5 5 12 3 3 5 1 1 1 7 7 24 14 14 15 8 8 14 8 8 15 11 11 12 11 11 13 2 2 4 2 2 2 18 18 30 17 17 17 32 32 33 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 9 23 23 9 19 20 19 20 20 10 21 22 21 22 22 12 13 13 5 6 6 7 24 25 24 25 25 15 16 16 14 26 26 15 27 27 12 28 28 13 29 29 4 11 11 18 30 31 30 31 31 32 33 34 33 34 34 116.4672 126.2608 115.4255 118.3119 110.3834 109.4441 110.357 111.9179 109.1372 105.4967 112.1417 109.7513 109.5725 109.6484 110.4379 105.0479 117.0459 122.5974 120.3566 122.2024 124.437 113.3517 109.6012 107.1468 107.1528 111.6402 112.7012 108.351 119.8945 118.2914 121.8141 119.5017 120.9077 119.5906 119.5116 120.4633 120.0251 120.2958 119.2847 120.4195 120.4397 119.3983 120.162 120.8647 110.9636 128.1717 103.7754 107.6066 107.6283 113.7109 113.7069 109.8838 111.2061 111.4016 111.4086 107.9792 107.9842 106.6572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 16 9 9 23 23 8 8 23 23 9 9 9 19 19 19 20 20 20 7 7 19 19 20 20 6 6 6 21 21 21 22 22 22 5 5 13 13 5 5 12 12 15 15 16 16 14 14 16 16 14 14 15 15 8 8 26 26 8 8 27 27 2 2 2 30 30 30 31 31 31 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 16 16 17 17 17 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 4 11 18 30 31 12 13 12 13 3 6 3 6 10 21 22 10 21 22 10 21 22 3 5 3 5 3 5 1 24 25 1 24 25 1 24 25 14 26 14 26 15 27 15 27 12 28 12 28 13 29 13 29 2 4 2 4 11 28 11 28 11 29 11 29 32 33 34 32 33 34 32 33 34 0.0304 -179.9806 179.7929 -59.3978 58.9779 -179.9602 0.115 -0.4518 179.6235 -0.0271 -178.9879 -179.5228 1.5163 -167.1919 -45.0637 69.7982 69.2027 -168.6691 -53.8072 -46.4684 75.6598 -169.4783 17.8508 -163.2154 140.0115 -41.0546 -103.599 75.3348 -61.5542 179.893 57.6763 176.2591 57.7063 -64.5104 60.9662 -57.5866 -179.8034 -179.903 0.1314 0.0235 -179.9421 179.9045 -0.1453 -0.0178 179.9324 -0.0321 179.9659 179.9839 -0.0181 0.038 -179.9579 -179.9787 0.0254 179.8768 -0.1351 -0.1068 179.8813 0.0016 -179.9964 179.9676 -0.0303 -0.013 179.9829 -179.9634 0.0325 -179.9758 -59.4665 59.5036 63.4198 -176.0709 -57.1008 -63.3474 57.162 176.1321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 204 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 34 34 34 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= 52428 LenC2= 8288 LenP2D= 26230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.37D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00320 0.00474 0.00589 0.00733 0.01079 0.01102 0.01379 0.01595 0.01721 0.01790 0.01959 0.01996 0.02045 0.02052 0.02094 0.02126 0.02135 0.02157 0.03508 0.03551 0.04158 0.04464 0.04847 0.05390 0.05462 0.05643 0.05680 0.05775 0.05822 0.06028 0.08581 0.09171 0.11169 0.12401 0.12802 0.13506 0.14383 0.15608 0.15788 0.16000 0.16000 0.16001 0.16004 0.16009 0.16033 0.16102 0.18710 0.21847 0.21914 0.21988 0.22212 0.22815 0.23058 0.23119 0.23916 0.24124 0.24928 0.25023 0.25130 0.25695 0.26345 0.29339 0.30573 0.31036 0.31501 0.32071 0.32422 0.32504 0.32513 0.32872 0.33073 0.33290 0.33309 0.33677 0.33815 0.33954 0.34104 0.34236 0.34248 0.34888 0.35430 0.36232 0.36839 0.40548 0.40854 0.41493 0.43739 0.44120 0.44849 0.45625 0.47980 0.50108 0.51443 0.80195 0.98156 RFO step: Lambda=-6.21099870D-09. 1 2 0.00055437 0.00000023 0.00000011 0.00000001 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 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 3.59929 2.64423 2.82196 2.39283 2.37822 2.68569 2.64187 1.93359 2.91721 2.89894 2.08957 2.09665 2.88037 2.09526 2.08907 2.69104 2.68810 2.07841 2.08121 2.68277 2.68035 2.81092 2.65040 2.07420 2.65935 2.06137 2.06860 2.06632 2.88227 2.08849 2.08850 2.08879 2.08522 2.08529 2.01997 2.25129 2.01221 2.01967 1.94102 1.92005 1.90390 1.95708 1.87459 1.86437 1.98421 1.88808 1.92112 1.88577 1.91840 1.86164 2.04589 2.14846 2.08884 2.15901 2.12946 1.99450 1.94010 1.82422 1.82697 1.96220 1.97045 1.92974 2.07972 2.06252 2.14095 2.10084 2.09236 2.08998 2.08367 2.08287 2.11665 2.09937 2.07095 2.11287 2.11393 2.07660 2.09266 2.14018 1.95853 2.18448 1.86386 1.89127 1.89060 1.96526 1.96534 1.88498 1.91534 1.93660 1.93658 1.89073 1.89063 1.89273 0.00064 -3.14116 -3.13622 -1.01491 1.02594 3.13819 -0.00296 0.00238 -3.13877 0.02915 -3.09044 -3.11824 0.04535 -2.93634 -0.84181 1.18607 1.16778 -3.02087 -0.99299 -0.87190 1.22264 -3.03267 0.67746 -2.48572 2.83556 -0.32762 -1.40457 1.71543 -1.08328 -3.12149 0.96375 3.10406 1.06586 -1.13209 1.07897 -0.95924 3.12599 -3.14075 0.00110 0.00041 -3.14092 3.13978 -0.00345 -0.00136 3.13860 -0.00092 3.14091 3.14136 0.00000 -0.00004 -3.14109 3.14084 -0.00021 -3.13806 0.00332 0.00424 -3.13757 0.00073 -3.14111 -3.14112 0.00023 0.00117 -3.14097 -3.13875 0.00230 -3.14027 -1.05133 1.05411 1.06915 -3.12510 -1.01966 -1.06727 1.02167 3.12711 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00008 0.00003 0.00008 0.00002 0.00003 0.00002 -0.00004 -0.00003 -0.00004 -0.00004 -0.00002 -0.00004 0.00038 0.00033 0.00041 0.00036 0.00043 0.00038 -0.00010 -0.00009 -0.00012 -0.00010 -0.00009 -0.00012 -0.00009 -0.00008 -0.00011 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 -0.00004 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00005 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00003 0.00005 -0.00009 0.00002 0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00005 0.00004 -0.00005 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00005 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00004 -0.00028 -0.00031 -0.00029 0.00019 0.00021 0.00011 0.00014 0.00008 -0.00009 0.00015 -0.00002 -0.00030 -0.00024 -0.00031 -0.00027 -0.00022 -0.00029 -0.00023 -0.00017 -0.00024 0.00046 0.00063 0.00038 0.00055 0.00040 0.00056 -0.00012 -0.00014 -0.00009 -0.00016 -0.00018 -0.00013 -0.00015 -0.00016 -0.00012 0.00004 0.00005 0.00001 0.00003 0.00000 -0.00004 0.00002 -0.00002 0.00003 -0.00004 -0.00003 -0.00009 0.00001 -0.00001 0.00007 0.00005 -0.00003 -0.00002 -0.00008 -0.00007 -0.00004 0.00003 -0.00005 0.00001 -0.00003 -0.00002 0.00001 0.00002 -0.00007 -0.00005 -0.00007 -0.00003 -0.00001 -0.00003 -0.00006 -0.00005 -0.00007 -0.00002 -0.00005 -0.00001 0.00003 -0.00001 0.00004 -0.00003 0.00000 -0.00003 -0.00004 0.00000 0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00004 0.00005 0.00003 -0.00009 0.00000 0.00006 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00006 0.00003 -0.00007 -0.00002 0.00000 0.00002 0.00000 -0.00004 0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00005 -0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 -0.00030 -0.00033 -0.00031 0.00020 0.00022 0.00012 0.00015 0.00010 -0.00001 0.00018 0.00007 -0.00028 -0.00021 -0.00029 -0.00032 -0.00024 -0.00033 -0.00027 -0.00019 -0.00028 0.00084 0.00095 0.00080 0.00090 0.00083 0.00094 -0.00022 -0.00023 -0.00021 -0.00026 -0.00027 -0.00025 -0.00024 -0.00025 -0.00023 0.00003 0.00004 0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00003 -0.00002 -0.00002 -0.00007 0.00001 -0.00001 0.00006 0.00004 -0.00003 -0.00006 -0.00008 -0.00011 -0.00003 0.00002 -0.00005 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00007 -0.00006 -0.00008 -0.00003 -0.00001 -0.00004 -0.00007 -0.00005 -0.00008 3.59927 2.64418 2.82194 2.39286 2.37820 2.68573 2.64184 1.93359 2.91719 2.89890 2.08957 2.09666 2.88040 2.09524 2.08910 2.69103 2.68810 2.07840 2.08122 2.68276 2.68037 2.81094 2.65041 2.07420 2.65934 2.06137 2.06861 2.06631 2.88225 2.08849 2.08849 2.08879 2.08522 2.08529 2.02000 2.25129 2.01217 2.01972 1.94105 1.91996 1.90390 1.95714 1.87459 1.86437 1.98419 1.88809 1.92110 1.88583 1.91843 1.86158 2.04586 2.14846 2.08886 2.15901 2.12942 1.99454 1.94008 1.82424 1.82696 1.96219 1.97050 1.92969 2.07971 2.06252 2.14095 2.10082 2.09238 2.08999 2.08366 2.08284 2.11669 2.09938 2.07093 2.11287 2.11394 2.07657 2.09267 2.14017 1.95855 2.18447 1.86384 1.89125 1.89061 1.96526 1.96536 1.88500 1.91537 1.93659 1.93658 1.89073 1.89062 1.89272 0.00062 -3.14121 -3.13652 -1.01524 1.02562 3.13839 -0.00274 0.00250 -3.13863 0.02925 -3.09045 -3.11807 0.04542 -2.93662 -0.84202 1.18578 1.16746 -3.02111 -0.99332 -0.87216 1.22244 -3.03295 0.67830 -2.48477 2.83636 -0.32671 -1.40374 1.71637 -1.08350 -3.12171 0.96354 3.10380 1.06559 -1.13235 1.07873 -0.95949 3.12576 -3.14072 0.00114 0.00042 -3.14090 3.13978 -0.00348 -0.00133 3.13859 -0.00089 3.14089 3.14133 -0.00007 -0.00003 -3.14110 3.14090 -0.00017 -3.13809 0.00326 0.00416 -3.13768 0.00070 -3.14109 -3.14116 0.00023 0.00114 -3.14098 -3.13875 0.00232 -3.14035 -1.05139 1.05403 1.06912 -3.12511 -1.01970 -1.06734 1.02161 3.12703 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.002636 0.000554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.305325e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 4 5 5 5 6 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 13 13 14 15 17 17 17 18 18 18 10 16 17 9 16 8 9 23 7 9 19 20 10 21 22 12 13 24 25 14 15 16 14 26 15 27 28 29 18 30 31 32 33 34 1.9047 1.3993 1.4933 1.2662 1.2585 1.4212 1.398 1.0232 1.5437 1.5341 1.1058 1.1095 1.5242 1.1088 1.1055 1.424 1.4225 1.0998 1.1013 1.4197 1.4184 1.4875 1.4025 1.0976 1.4073 1.0908 1.0947 1.0934 1.5252 1.1052 1.1052 1.1053 1.1035 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 8 8 9 7 7 7 9 9 19 6 6 6 10 10 21 5 5 12 3 3 5 1 1 1 7 7 24 14 14 15 8 8 14 8 8 15 11 11 12 11 11 13 2 2 4 2 2 2 18 18 30 17 17 17 32 32 33 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 9 23 23 9 19 20 19 20 20 10 21 22 21 22 22 12 13 13 5 6 6 7 24 25 24 25 25 15 16 16 14 26 26 15 27 27 12 28 28 13 29 29 4 11 11 18 30 31 30 31 31 32 33 34 33 34 34 115.736 128.9897 115.2911 115.7185 111.2124 110.0106 109.0855 112.1326 107.4063 106.8206 113.6869 108.1791 110.0721 108.0466 109.9163 106.6642 117.2207 123.0977 119.6816 123.7021 122.009 114.2764 111.1595 104.5201 104.6779 112.4255 112.8984 110.5657 119.1593 118.1735 122.6671 120.3692 119.8836 119.7472 119.3855 119.3395 121.2749 120.2848 118.6569 121.0583 121.1194 118.9802 119.9004 122.6231 112.2154 125.1615 106.7915 108.3615 108.3235 112.6014 112.6056 108.0016 109.7408 110.9587 110.958 108.3307 108.325 108.4455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 16 16 16 9 9 23 23 8 8 23 23 9 9 9 19 19 19 20 20 20 7 7 19 19 20 20 6 6 6 21 21 21 22 22 22 5 5 13 13 5 5 12 12 15 15 16 16 14 14 16 16 14 14 15 15 8 8 26 26 8 8 27 27 2 2 2 30 30 30 31 31 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 16 16 17 17 17 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 4 11 18 30 31 12 13 12 13 3 6 3 6 10 21 22 10 21 22 10 21 22 3 5 3 5 3 5 1 24 25 1 24 25 1 24 25 14 26 14 26 15 27 15 27 12 28 12 28 13 29 13 29 2 4 2 4 11 28 11 28 11 29 11 29 32 33 34 32 33 34 32 33 0.0369 -179.9753 -179.6923 -58.1503 58.7818 179.8049 -0.1697 0.1361 -179.8384 1.6702 -177.069 -178.6623 2.5986 -168.2401 -48.2321 67.957 66.9088 -173.0832 -56.8942 -49.9561 70.0519 -173.7591 38.8155 -142.4215 162.4658 -18.7712 -80.476 98.287 -62.0674 -178.848 55.2187 177.8497 61.0691 -64.8642 61.8201 -54.9605 179.1062 -179.9517 0.0629 0.0238 -179.9616 179.8963 -0.1976 -0.0777 179.8284 -0.0527 179.9609 179.9864 0.0 -0.0022 -179.9711 179.9568 -0.0121 -179.7974 0.19 0.2432 -179.7694 0.0419 -179.9721 -179.9728 0.0133 0.0672 -179.9642 -179.837 0.1315 -179.9243 -60.2369 60.3959 61.2576 -179.0551 -58.4222 -61.1502 58.5371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 253.59699999999987 AuxInfo=1/0/N:18,17,7,6,14,15,12,13,10,11,8,9,16,1,5,3,4,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:34ClOO1O1NCCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s3s5s6;s1s7;;s8;s8;s11s12;s11s13;s2s4s11;s2;s17;s6;s6;s7;s7;s5;s10;s10;s12;s13;s14;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.601163 0.000000 5.300153 6.798057 0.000000 11.792109 2.254635 7.626649 0.000000 5.375033 6.359540 2.306754 6.487640 0.000000 3.142849 8.601283 2.418458 8.924221 2.453921 0.000000 2.714011 9.497595 2.795517 10.074172 3.765536 1.533072 0.000000 6.777587 4.955537 2.912351 5.095936 1.426465 3.829933 5.020417 0.000000 4.591151 7.123096 1.212561 7.594816 1.419815 1.516301 2.503757 2.538990 0.000000 1.797022 10.942070 4.255831 11.420000 4.979547 2.531963 1.518469 6.327081 3.851310 0.000000 9.552238 2.350820 5.205743 2.420910 4.221986 6.605061 7.691423 2.796657 5.219392 9.065170 0.000000 7.591819 4.776220 4.307865 4.293928 2.423526 4.849971 6.180598 1.415208 3.775175 7.379577 2.425627 0.000000 7.551933 4.101789 2.798956 4.842810 2.485344 4.518018 5.415573 1.406993 3.024497 6.843460 2.427178 2.448481 0.000000 8.951960 3.648869 5.268481 2.905689 3.702126 6.155313 7.418091 2.423390 4.955118 8.681170 1.406584 1.390114 2.810839 0.000000 8.919565 2.709864 4.135742 3.661327 3.742922 5.899863 6.798980 2.418000 4.414314 8.234353 1.404508 2.807914 1.391973 2.433182 0.000000 11.020176 1.377166 6.587982 1.213376 5.696022 8.077627 9.138543 4.271418 6.677897 10.527555 1.475162 3.758377 3.789106 2.474154 2.516582 0.000000 13.066846 1.471167 8.243181 2.669570 7.819271 10.072435 10.957432 6.407663 8.593304 12.407285 3.717130 6.122707 5.570644 4.889473 4.179204 2.422163 0.000000 13.543641 2.348303 8.483677 4.132002 8.462259 10.539874 11.254226 7.111643 9.027413 12.730686 4.677150 7.092005 6.045207 5.997116 4.719352 3.644618 1.513265 0.000000 2.771426 8.924352 3.239104 9.026701 2.637272 1.111504 2.172611 4.035753 2.189255 2.856124 6.808691 4.825679 4.942873 6.182288 6.274530 8.276026 10.386104 10.963140 0.000000 3.366297 8.956333 3.030470 9.188614 2.842504 1.111694 2.184472 4.186771 2.154126 2.693652 6.925341 5.090676 4.947416 6.404577 6.292977 8.386201 10.417737 10.924188 1.769632 0.000000 3.708044 9.261692 2.472246 10.055134 4.039876 2.179420 1.115311 5.125118 2.637959 2.165314 7.638894 6.408854 5.258741 7.547022 6.605695 9.044430 10.699368 10.868869 3.091314 2.630789 0.000000 2.921714 9.480472 2.994723 10.102205 4.016404 2.174227 1.111450 5.169877 2.830371 2.172495 7.739812 6.327460 5.490852 7.515023 6.831052 9.157989 10.922040 11.188102 2.465042 3.095661 1.767176 0.000000 5.108710 6.989179 3.197661 6.811768 1.023782 2.554160 4.024050 2.082530 2.107793 5.017259 4.725411 2.531897 3.367103 3.918362 4.500364 6.166829 8.419531 9.185854 2.376874 2.782205 4.512231 4.316711 0.000000 2.372438 11.638881 4.862939 12.257056 5.900894 3.503088 2.184434 7.193806 4.672770 1.107229 9.872118 8.316872 7.573430 9.582851 8.950588 11.316447 13.091071 13.314935 3.853380 3.739506 2.511124 2.520629 6.025459 0.000000 2.371644 11.163545 4.577826 11.594698 5.184923 2.806076 2.196611 6.532235 4.129707 1.105956 9.264453 7.539347 7.087545 8.846142 8.468023 10.723748 12.625810 12.972014 3.256999 2.507348 2.570153 3.113773 5.170827 1.794480 0.000000 7.312677 5.744972 4.838169 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4.983474 2.568446 1.524225 6.346883 3.905417 0.000000 9.628238 2.396750 5.353978 2.439771 4.258142 6.672701 7.735138 2.838418 5.283625 9.145833 0.000000 7.525879 4.844297 4.395539 4.292857 2.428827 4.850634 6.093422 1.424037 3.775156 7.354013 2.447604 0.000000 7.723429 4.191176 2.918073 4.898772 2.500236 4.587153 5.500848 1.422482 3.079377 6.950638 2.460771 2.461194 0.000000 8.914629 3.702076 5.389906 2.891088 3.723757 6.182117 7.374805 2.452446 4.984977 8.689678 1.419658 1.402533 2.837618 0.000000 9.082324 2.783953 4.275914 3.715979 3.766658 5.978222 6.896349 2.443023 4.481915 8.354020 1.418380 2.818180 1.407265 2.447337 0.000000 11.102140 1.399266 6.755990 1.258498 5.743976 8.159265 9.203282 4.325263 6.758718 10.625895 1.487473 3.790386 3.838039 2.494406 2.549890 0.000000 13.285381 1.493315 8.493110 2.741051 7.925989 10.238726 11.154838 6.516005 8.756162 12.625081 3.771368 6.193644 5.684052 4.940830 4.276962 2.450021 0.000000 13.965541 2.423285 8.862840 4.233117 8.682639 10.847466 11.637177 7.324443 9.324550 13.124675 4.808702 7.251297 6.268814 6.123481 4.917725 3.723087 1.525234 0.000000 2.895623 9.010258 3.342650 8.956896 2.564997 1.105755 2.184952 3.974015 2.203219 2.883345 6.792520 4.697929 4.980158 6.088678 6.307380 8.270495 10.483528 11.223092 0.000000 3.549565 9.132300 2.886958 9.370706 3.015133 1.109499 2.175809 4.327588 2.145372 2.740269 7.090382 5.301241 5.023446 6.610272 6.390418 8.560760 10.614327 11.202923 1.778684 0.000000 3.812886 9.502338 2.529186 10.172226 4.021063 2.163437 1.108766 5.153018 2.669174 2.144696 7.758826 6.407522 5.382209 7.594745 6.757298 9.193012 10.978157 11.322705 3.083222 2.555162 0.000000 3.031679 9.583548 3.212309 9.967808 3.828930 2.185539 1.105487 5.021025 2.854856 2.166414 7.668797 6.060376 5.531512 7.302831 6.873086 9.108716 11.051563 11.550411 2.505223 3.093129 1.776077 0.000000 5.026417 7.071277 3.221236 6.816505 1.023213 2.518780 3.869092 2.075885 2.059837 4.950208 4.754515 2.532808 3.380040 3.932440 4.518889 6.205607 8.509997 9.385431 2.181256 3.042138 4.427836 3.976939 0.000000 2.426485 11.826576 4.961619 12.266267 5.862168 3.532695 2.193620 7.177003 4.722299 1.099846 9.923162 8.231655 7.673969 9.537502 9.064638 11.387829 13.309621 13.736672 3.874181 3.775598 2.517874 2.506926 5.893982 0.000000 2.429750 11.415023 4.579326 11.768406 5.283029 2.830441 2.200573 6.644475 4.187325 1.101328 9.440669 7.658713 7.230705 8.993493 8.634986 10.920080 12.906512 13.389748 3.246674 2.546188 2.550441 3.105489 5.252118 1.809307 0.000000 7.131862 5.821392 4.900966 4.952690 2.639521 4.802817 6.112342 2.188652 4.034089 7.228810 3.440866 1.097620 3.455787 2.167842 3.915800 4.661594 7.104836 8.242707 4.412072 5.238060 6.599678 6.076814 2.292718 8.151084 7.533412 0.000000 7.488058 4.842919 2.200810 5.863310 2.743537 4.310926 5.011303 2.175766 2.787271 6.476119 3.454498 3.445965 1.090828 3.928354 2.182696 4.729451 6.307996 6.668809 4.920162 4.720301 4.699490 5.097654 3.748129 7.115725 6.735944 4.352050 0.000000 9.579025 4.043840 6.431464 2.551841 4.606804 7.024641 8.259002 3.451718 5.933795 9.517528 2.168922 2.179340 3.932099 1.094657 3.432697 2.670044 5.043985 6.389676 6.806990 7.438447 8.557928 8.161462 4.634491 10.388796 9.823745 2.511935 5.022888 0.000000 9.848071 2.421071 4.719463 4.023628 4.663549 6.699872 7.486833 3.436396 5.170531 8.964579 2.170323 3.911563 2.170290 3.434034 1.093449 2.766879 3.831337 4.165362 7.145254 7.085114 7.204406 7.466994 5.495037 9.605274 9.231628 5.009179 2.518689 4.327585 0.000000 13.670706 2.119243 8.974150 2.674939 8.260938 10.605442 11.630024 6.851357 9.159757 13.061771 4.080204 6.401177 6.134394 5.100102 4.751790 2.700282 1.105180 2.200776 10.815940 10.896895 11.486505 11.598834 8.779282 13.807799 13.276142 7.241636 6.822774 5.060077 4.427074 0.000000 13.542130 2.118757 8.965573 2.683494 8.261548 10.617454 11.504985 6.851831 9.158997 12.984413 4.082124 6.405147 6.131388 5.105368 4.748705 2.704284 1.105185 2.200832 10.781024 11.080679 11.394342 11.305692 8.782280 13.649565 13.342276 7.247301 6.816842 5.068566 4.420259 1.788241 0.000000 15.053812 3.395563 9.968051 4.870929 9.756808 11.944134 12.739166 8.385310 10.423419 14.228007 5.790798 8.238127 7.361488 7.049174 5.998163 4.582982 2.164948 1.105342 12.303462 12.296275 12.425373 12.640547 10.435649 14.837910 14.493887 9.197187 7.774117 7.206560 5.269138 2.549575 2.548956 0.000000 13.692833 2.678037 8.566172 4.661915 8.551302 10.633895 11.297974 7.239011 9.103482 12.806114 4.908190 7.292913 6.108278 6.260395 4.827789 4.005198 2.178982 1.103452 11.039786 11.066668 10.949616 11.138549 9.301780 13.346839 13.136066 8.314091 6.408073 6.629185 3.989445 3.114929 2.550128 1.790691 0.000000 13.821689 2.679368 8.576877 4.657223 8.552167 10.623466 11.427082 7.239958 9.105849 12.886284 4.907679 7.290551 6.112867 6.257035 4.832320 4.003196 2.179001 1.103488 11.075409 10.884012 11.047329 11.437944 9.300299 13.510492 13.070466 8.310186 6.416109 6.623356 3.998703 2.549365 3.115005 1.790656 1.790481 0.000000 1.3060260 0.0936845 0.0881780 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= 199 199 199 199 199 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 52428 LenC2= 8200 LenP2D= 25902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.82D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 198 198 198 198 198 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1244.02837001350 -1243.95326699672 0.075103016779 -1244.27612673308 -0.322859736362 -1244.28292970990 -0.006802976821 -1244.37694805060 -0.094018340701 -1244.40692535936 -0.029977308755 -1244.40822423035 -0.001298870990 -1244.40853965978 -0.000315429430 -1244.40856971288 -0.000030053101 -1244.40864999220 -0.000080279327 -1244.40864894521 0.000001046995 -1244.40865049121 -0.000001546003 -1244.40865048445 0.000000006757 -1244.40865050609 -0.000000021635 -1244.40865050932 -0.000000003234 -1244.40865050937 -0.000000000049 -1244.40865050942 -0.000000000045 -1244.40865051 17 1.240150754689e+03 -5.533078374995e+03 1.744149850275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.62098071e-01 -1.26349597e-01 -4.23327725e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016405394 0.028851676 0.018489287 -0.006837775 -0.017241295 -0.001070198 0.014896456 -0.071465186 -0.002518030 0.034467129 0.060101138 0.004339668 0.001642010 -0.006097062 0.000584038 -0.006536502 0.005189867 0.000738471 0.003305503 -0.010216972 -0.001027634 -0.018436935 0.007405849 -0.001131525 -0.004165836 0.076239989 0.002642106 0.002111016 -0.028238000 -0.016154828 0.006698201 0.003394000 0.000462387 -0.001603788 -0.000830740 -0.000087048 -0.005220698 -0.016661339 -0.001024844 0.005379766 0.009639542 0.000730329 0.005679770 -0.007462866 -0.000023377 -0.030218057 -0.039585271 -0.003214589 -0.002207532 -0.001001113 -0.000122738 0.004539700 -0.007006778 -0.000064926 0.002756662 -0.002258243 -0.001686939 0.000692850 -0.001943779 0.000064339 -0.001608433 0.005306116 0.000501805 -0.001605018 0.001446604 -0.002919295 -0.002115944 -0.002104530 0.000016339 0.002409869 0.002635554 -0.000305280 0.002011895 -0.000684642 0.001839147 -0.004455368 0.005099721 0.000002479 0.001561646 0.005483401 0.000300043 0.001122480 -0.000706319 0.000022414 -0.000585118 0.001827156 0.000052425 0.004277476 0.000167079 0.001156143 0.004322502 0.000241313 -0.000761675 0.005908740 -0.000738670 0.000243207 -0.001088775 0.000451843 0.003993620 -0.000692499 0.000761961 -0.004065319 0.076239989 0.014981926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1244.42449763597 -1244.42453510353 -0.000037467566 -1244.42447026906 0.000064834477 -1244.42447035169 -0.000000082638 -1244.42447044379 -0.000000092098 -1244.42447055928 -0.000000115484 -1244.42447058771 -0.000000028431 -1244.42447058970 -0.000000001997 -1244.42447058979 -0.000000000089 -1244.42447058980 -0.000000000012 -1244.42447058982 -0.000000000019 -1244.42447059 11 1.239318436946e+03 -5.492565010447e+03 1.724356054747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.689062 -18.800736 -18.755031 -18.753396 -14.061806 -10.023916 -10.023471 -9.973151 -9.965299 -9.954715 -9.927396 -9.926423 -9.924489 -9.922313 -9.921463 -9.918734 -9.912423 -9.895144 -9.167755 -6.993266 -6.980099 -6.979807 -1.000649 -0.968761 -0.922741 -0.881429 -0.790115 -0.779543 -0.729195 -0.712184 -0.692332 -0.690962 -0.650377 -0.609510 -0.579675 -0.573659 -0.549269 -0.529478 -0.511554 -0.500644 -0.474709 -0.458005 -0.440685 -0.433054 -0.420074 -0.416533 -0.406219 -0.395179 -0.391098 -0.386017 -0.380584 -0.374359 -0.368656 -0.362022 -0.352885 -0.350095 -0.340819 -0.339641 -0.325853 -0.318563 -0.316870 -0.311767 -0.296975 -0.280451 -0.258121 -0.255448 -0.252937 -0.240168 -0.225061 -0.220310 -0.213081 -0.088585 -0.049806 -0.042084 -0.032627 0.015201 0.032542 0.056399 0.082071 0.086178 0.090371 0.102308 0.105007 0.107460 0.109244 0.121037 0.135019 0.143970 0.145365 0.151345 0.157822 0.160987 0.164045 0.169449 0.173841 0.179639 0.190142 0.190281 0.198947 0.201298 0.207185 0.212337 0.227477 0.242197 0.243946 0.249400 0.260967 0.269830 0.271014 0.274050 0.277455 0.280616 0.286916 0.289891 0.300782 0.306090 0.310122 0.321769 0.325158 0.329814 0.342733 0.346492 0.351727 0.358342 0.362139 0.366892 0.378963 0.390913 0.395060 0.400259 0.415796 0.422478 0.429853 0.440565 0.444439 0.450204 0.460366 0.480826 0.489667 0.495851 0.506367 0.523209 0.536500 0.542101 0.589443 0.604783 0.610682 0.621105 0.647783 0.654724 0.673536 0.695702 0.702862 0.709877 0.723484 0.744485 0.756042 0.773710 0.790133 0.814072 0.821141 0.841326 0.854808 0.867708 0.872620 0.888716 0.918467 0.923856 0.932143 0.938269 0.951926 0.956355 0.960310 0.987995 0.995299 1.037586 1.042302 1.058574 1.064959 1.075165 1.080511 1.083606 1.098355 1.133014 1.160604 1.176388 1.199654 1.227222 1.244383 1.265001 1.321729 1.345011 1.394697 1.412390 1.466574 1.673039 1.708940 1.759422 5.899374 5.911251 5.930130 8.651884 22.274862 22.402883 22.484684 22.494543 22.503695 22.564387 22.577041 22.598808 22.617840 22.639467 22.655568 22.718874 22.771257 31.481649 41.519141 41.546068 41.560881 217.523799 137.017159 29.115709 29.117158 29.117214 22.044492 15.956190 15.957845 15.957002 15.958444 15.959775 15.955980 15.953449 15.954348 15.957671 15.954497 15.954226 15.954031 15.956586 21.398263 20.480042 20.497077 20.497555 2.478264 2.453478 2.804842 2.110777 1.570926 2.070769 1.880225 1.730113 1.672288 1.631751 1.819884 1.693744 1.521524 1.615706 1.522860 1.622722 1.629438 1.316720 1.507963 1.394709 1.086690 1.121058 1.234705 1.544375 1.380569 1.557007 2.016358 1.271014 1.311955 1.487679 1.471221 1.834395 1.545343 1.352757 1.304939 1.595263 1.379218 1.351389 1.430283 1.358208 2.071694 1.690283 2.317349 2.299748 2.156017 1.246852 2.441184 2.398812 1.639438 1.863323 1.398160 2.170005 2.388583 2.014942 1.259093 2.184224 1.299256 1.347902 1.130057 1.220669 1.811322 1.148764 1.115979 1.663766 1.247159 1.269283 1.163280 1.377680 1.500333 1.305858 1.100386 1.778384 1.722412 1.526247 1.240191 1.363005 1.324393 1.675930 1.284865 1.777523 1.894569 1.228113 1.581975 1.235741 1.477779 1.361483 1.426397 1.421893 1.538376 1.280486 1.407356 1.624728 1.468613 1.895347 1.353584 1.241843 1.463386 1.753548 1.985524 1.824159 1.439799 1.895443 1.665315 2.157759 2.140957 2.115598 2.018127 1.751986 2.294444 2.323193 2.326259 2.511868 1.449467 2.148716 2.133710 1.802465 2.084769 2.918826 1.948989 2.026593 2.558632 2.580886 2.509467 2.680101 2.954263 2.596515 2.417955 2.316920 2.181767 2.878273 3.039028 2.555095 2.681254 2.811936 2.731910 2.458030 2.466494 2.928526 2.670566 2.742597 2.852874 2.948218 2.847339 2.538084 2.858833 2.840631 3.262592 3.018893 2.969563 3.051061 2.973442 3.049382 2.855713 2.721007 2.846022 2.846784 2.467118 2.705915 2.641829 2.651370 2.651930 2.750585 2.871227 2.806463 2.619602 2.937618 2.828750 2.699704 2.840512 2.809323 2.876935 3.741050 3.172021 5.061352 5.050170 5.401108 16.522010 16.548202 16.541076 34.755758 57.410440 57.409221 57.409767 57.404398 57.405249 57.406964 57.401408 57.394067 57.382261 57.375989 57.391128 57.399012 57.382183 80.072237 105.849248 105.844807 105.840272 561.701122 1.239318436946D+03 PT2973S 2017-12-15T20:21:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.032569 -0.283319 -0.212152 -0.235019 -0.480201 -0.550566 -0.336885 0.488637 0.231396 -0.636157 0.231389 -0.459043 -0.328252 -0.348702 -0.348940 0.172823 -0.221790 -0.685077 0.250467 0.241144 0.249366 0.239620 0.308150 0.276432 0.257806 0.232519 0.309608 0.267056 0.273834 0.226793 0.226969 0.212176 0.231347 0.231143 0.00000 -10.02392 -10.02347 -9.97315 -9.96530 -9.95472 -9.92740 -9.92642 -9.92449 -9.92231 -9.92146 -9.91873 -9.91242 -9.89514 -9.16776 -6.99327 -6.98010 -6.97981 -1.00065 -0.96876 -0.92274 -0.88143 -0.79012 -0.77954 -0.72919 -0.71218 -0.69233 -0.69096 -0.65038 -0.60951 -0.57967 -0.57366 -0.54927 -0.52948 -0.51155 -0.50064 -0.47471 -0.45801 -0.44069 -0.43305 -0.42007 -0.41653 -0.40622 -0.39518 -0.39110 -0.38602 -0.38058 -0.37436 -0.36866 -0.36202 -0.35289 -0.35009 -0.34082 -0.33964 -0.32585 -0.31856 -0.31687 -0.31177 -0.29697 -0.28045 -0.25812 -0.25545 -0.25294 -0.24017 -0.22506 -0.22031 -0.21308 -0.08858 -0.04981 -0.04208 -0.03263 0.01520 0.03254 0.05640 0.08207 0.08618 0.09037 0.10231 0.10501 0.10746 0.10924 0.12104 0.13502 0.14397 0.14537 0.15134 0.15782 0.16099 0.16404 0.16945 0.17384 0.17964 0.19014 0.19028 0.19895 0.20130 0.20718 0.21234 0.22748 0.24220 0.24395 0.24940 0.26097 0.26983 0.27101 0.27405 0.27745 0.28062 0.28692 0.28989 0.30078 0.30609 0.31012 0.32177 0.32516 0.32981 0.34273 0.34649 0.35173 0.35834 0.36214 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74382 1.22405 0.97385 1.01261 1.07862 0.93140 1.80104 1.78590 1.80055 0.22800 0.22916 0.22817 0.89499 0.70325 0.88797 0.97234 0.64855 0.94696 1.13240 0.85927 0.94977 0.90326 1.03251 1.12505 1.25675 0.24099 0.31843 0.46987 1.13251 0.85918 0.97328 0.86171 1.30902 1.04534 1.02506 0.43525 0.22493 0.38362 1.13253 0.85917 0.97428 0.85890 1.23288 1.12014 1.02313 0.37402 0.30367 0.38368 1.15916 0.83108 0.82589 0.75074 0.97310 0.99166 1.15104 0.14020 0.15959 0.47241 1.17425 0.81417 0.72369 0.66919 0.85499 0.90875 0.92011 0.08359 0.17722 0.20405 1.17427 0.81430 0.72623 0.59542 0.83926 0.90579 0.92420 -0.00630 0.16856 0.19110 1.17442 0.81408 0.76879 0.30848 0.80916 0.95745 0.79517 -0.10562 -0.20426 0.18925 1.17457 0.81407 0.79049 0.26814 0.89997 0.84118 0.72796 0.07408 0.03389 0.15788 1.17448 0.81410 0.73315 0.78444 0.91347 0.72439 0.93607 0.14009 0.12318 0.23968 1.17432 0.81392 0.75190 0.46801 0.88371 0.92532 0.81048 -0.06535 -0.22750 0.22734 1.17433 0.81409 0.74547 0.56123 0.92617 0.90882 0.79674 0.13828 0.12317 0.26111 1.17434 0.81405 0.75032 0.55712 0.92644 0.93266 0.76940 0.03480 0.14071 0.23613 1.17440 0.81401 0.75502 0.55814 0.92530 0.94213 0.73805 0.07123 0.14118 0.21562 1.17440 0.81395 0.75333 0.58802 0.92937 0.94211 0.73163 0.04493 0.14090 0.22110 1.17460 0.81384 0.80308 0.23721 0.91738 0.79755 0.73688 0.06385 0.10187 0.17535 1.17444 0.81422 0.75066 0.59730 0.66306 0.93457 0.97616 0.03897 0.07424 0.19606 1.17422 0.81436 0.72601 0.68242 0.92168 0.86430 0.93424 0.20452 0.12324 0.22947 0.51090 0.25155 0.50626 0.25596 0.50381 0.24054 0.51027 0.25167 0.49597 0.19324 0.51149 0.21366 0.51055 0.23132 0.51480 0.25944 0.50502 0.18548 0.51004 0.21866 0.51141 0.21784 0.51288 0.25818 0.51294 0.25820 0.50736 0.28072 0.50878 0.26118 0.50877 0.26125 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 Cl O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.091249 -0.288302 -0.249912 -0.262396 -0.454878 -0.530017 -0.332832 0.493090 0.217778 -0.583066 0.237869 -0.449410 -0.335978 -0.335066 -0.339746 0.178369 -0.219672 -0.674456 0.237550 0.237777 0.255648 0.238059 0.310796 0.274856 0.258124 0.225766 0.309497 0.271301 0.270757 0.228939 0.228855 0.211919 0.230045 0.229985 0.00000 -3.64264921e-01 -2.42244795e-01 -2.91842659e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9259 -0.6157 -0.7418 1.3366 -108.6117 -113.3667 -114.4275 -6.7005 4.0267 -2.1458 3.5236 -1.2314 -2.2922 -6.7005 4.0267 -2.1458 317.8672 0.7030 0.9904 48.5692 -168.5127 -42.4009 50.9727 -6.7673 3.9458 0.7228 -13568.8615 -1036.4693 -205.0957 676.5274 168.0332 285.6921 -52.9702 -67.6700 -55.6121 -2503.0697 -2250.6334 -221.3325 -74.1821 -50.1715 118.6541 0 -1244.4244706 5.459E-9 7.189E-6 2.6197105,-0.9154984,-1.7042121,-4.9816581,2.9937444,-1.5953468 C01 [X(C13H16Cl1N1O3)] -0.3642649 -0.2422448 -0.2918427 @ 0.000001519 -0.000000940 -0.000003008 -0.000000505 0.000022013 0.000001348 0.000001603 -0.000012010 0.000006223 -0.000008285 -0.000010741 -0.000003470 -0.000026966 -0.000002865 -0.000001427 0.000009144 -0.000019576 0.000005799 0.000001544 0.000006843 -0.000011859 0.000020061 -0.000002747 0.000001251 0.000000306 0.000014923 -0.000012383 -0.000002317 0.000006060 -0.000001304 -0.000003278 0.000010867 0.000004816 -0.000012972 0.000003639 -0.000003467 0.000003366 -0.000003418 -0.000002292 0.000003418 -0.000005288 -0.000006742 -0.000007891 -0.000006623 -0.000000001 0.000024354 -0.000008215 -0.000002657 -0.000001037 -0.000003990 0.000007683 0.000001672 0.000010997 0.000005554 -0.000007113 -0.000001858 -0.000000443 -0.000001046 -0.000000878 -0.000004951 0.000003002 0.000003454 0.000012132 0.000008193 -0.000002887 0.000008713 0.000005185 0.000002447 -0.000000661 0.000000268 -0.000001793 -0.000004907 -0.000008056 -0.000003359 -0.000002245 0.000000875 -0.000000303 -0.000003259 -0.000002891 0.000001093 0.000001605 0.000000775 0.000000775 -0.000002057 0.000001535 0.000002692 0.000003343 -0.000000704 -0.000000840 -0.000003041 -0.000001795 0.000003486 0.000000395 -0.000000510 -0.000001065 0.000002788 -0.000000714 0.000001297 0.000005000 -0.000000738 -0.000001190 0.000003523 253.59699999999987 AuxInfo=1/0/N:18,17,7,6,14,15,12,13,10,11,8,9,16,1,5,3,4,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:34ClOO1O1NCCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s3s5s6;s1s7;;s8;s8;s11s12;s11s13;s2s4s11;s2;s17;s6;s6;s7;s7;s5;s10;s10;s12;s13;s14;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000236745 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H16ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.59699999999987 0 1 AuxInfo=1/0/N:18,17,7,6,14,15,12,13,10,11,8,9,16,1,5,3,4,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:34ClOO1O1NCCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s3s5s6;s1s7;;s8;s8;s11s12;s11s13;s2s4s11;s2;s17;s6;s6;s7;s7;s5;s10;s10;s12;s13;s14;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13769.inp" -scrdir="/scratch/" chk=000236745-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 000236745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000132 0.000044 0.116963 0.028905 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.006156e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1284.4660400400 220 508 220 71 71 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 34 34 34 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 0 253.59699999999987 AuxInfo=1/0/N:18,17,7,6,14,15,12,13,10,11,8,9,16,1,5,3,4,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:34ClOO1O1NCCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s3s5s6;s1s7;;s8;s8;s11s12;s11s13;s2s4s11;s2;s17;s6;s6;s7;s7;s5;s10;s10;s12;s13;s14;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.808556 0.000000 5.542848 7.016161 0.000000 11.779814 2.332484 7.791541 0.000000 5.418904 6.451767 2.349955 6.512947 0.000000 3.289494 8.747654 2.452729 8.971390 2.463994 0.000000 2.836699 9.667054 2.907660 10.086295 3.703668 1.543723 0.000000 6.819801 5.050246 2.995416 5.133210 1.421204 3.847684 4.990848 0.000000 4.748760 7.262922 1.266230 7.653767 1.398019 1.534053 2.539709 2.544500 0.000000 1.904662 11.133629 4.330510 11.467418 4.983474 2.568446 1.524225 6.346883 3.905416 0.000000 9.628238 2.396750 5.353978 2.439771 4.258141 6.672701 7.735138 2.838418 5.283625 9.145833 0.000000 7.525879 4.844296 4.395539 4.292857 2.428827 4.850634 6.093422 1.424037 3.775156 7.354013 2.447604 0.000000 7.723428 4.191176 2.918073 4.898772 2.500235 4.587152 5.500847 1.422482 3.079376 6.950637 2.460771 2.461194 0.000000 8.914628 3.702076 5.389905 2.891088 3.723756 6.182116 7.374805 2.452446 4.984977 8.689677 1.419658 1.402533 2.837618 0.000000 9.082325 2.783953 4.275914 3.715979 3.766657 5.978222 6.896349 2.443023 4.481915 8.354020 1.418380 2.818181 1.407266 2.447337 0.000000 11.102140 1.399266 6.755990 1.258498 5.743975 8.159264 9.203282 4.325263 6.758718 10.625895 1.487473 3.790386 3.838039 2.494406 2.549890 0.000000 13.285381 1.493316 8.493109 2.741051 7.925989 10.238726 11.154838 6.516006 8.756162 12.625081 3.771368 6.193644 5.684053 4.940831 4.276962 2.450021 0.000000 13.965541 2.423286 8.862839 4.233117 8.682639 10.847466 11.637176 7.324443 9.324550 13.124675 4.808702 7.251297 6.268814 6.123481 4.917724 3.723088 1.525234 0.000000 2.895623 9.010257 3.342651 8.956896 2.564998 1.105755 2.184952 3.974015 2.203219 2.883345 6.792520 4.697929 4.980158 6.088678 6.307380 8.270495 10.483528 11.223092 0.000000 3.549565 9.132300 2.886958 9.370706 3.015134 1.109500 2.175809 4.327588 2.145372 2.740269 7.090382 5.301242 5.023445 6.610272 6.390419 8.560760 10.614328 11.202924 1.778686 0.000000 3.812887 9.502337 2.529186 10.172226 4.021063 2.163438 1.108767 5.153018 2.669174 2.144697 7.758826 6.407522 5.382208 7.594745 6.757297 9.193011 10.978157 11.322705 3.083223 2.555162 0.000000 3.031678 9.583548 3.212310 9.967808 3.828930 2.185538 1.105487 5.021025 2.854856 2.166413 7.668798 6.060376 5.531512 7.302830 6.873087 9.108716 11.051564 11.550411 2.505223 3.093129 1.776077 0.000000 5.026417 7.071277 3.221236 6.816505 1.023213 2.518779 3.869092 2.075885 2.059836 4.950207 4.754515 2.532808 3.380040 3.932440 4.518889 6.205607 8.509997 9.385432 2.181256 3.042138 4.427836 3.976939 0.000000 2.426485 11.826576 4.961619 12.266268 5.862168 3.532695 2.193620 7.177004 4.722299 1.099847 9.923162 8.231655 7.673969 9.537502 9.064639 11.387829 13.309621 13.736672 3.874181 3.775599 2.517874 2.506926 5.893983 0.000000 2.429751 11.415023 4.579326 11.768406 5.283030 2.830442 2.200573 6.644475 4.187325 1.101328 9.440669 7.658714 7.230705 8.993493 8.634987 10.920081 12.906513 13.389748 3.246674 2.546189 2.550441 3.105489 5.252118 1.809307 0.000000 7.131863 5.821392 4.900966 4.952690 2.639522 4.802817 6.112342 2.188652 4.034090 7.228809 3.440866 1.097620 3.455787 2.167842 3.915801 4.661594 7.104836 8.242707 4.412072 5.238061 6.599678 6.076814 2.292719 8.151085 7.533413 0.000000 7.488058 4.842919 2.200810 5.863310 2.743536 4.310926 5.011303 2.175767 2.787271 6.476118 3.454498 3.445965 1.090828 3.928354 2.182696 4.729451 6.307996 6.668809 4.920162 4.720301 4.699489 5.097655 3.748129 7.115725 6.735944 4.352050 0.000000 9.579024 4.043839 6.431464 2.551841 4.606804 7.024641 8.259001 3.451717 5.933795 9.517527 2.168921 2.179339 3.932099 1.094657 3.432697 2.670043 5.043985 6.389676 6.806990 7.438447 8.557928 8.161462 4.634491 10.388796 9.823745 2.511935 5.022888 0.000000 9.848070 2.421071 4.719462 4.023629 4.663548 6.699871 7.486832 3.436397 5.170531 8.964578 2.170323 3.911564 2.170291 3.434034 1.093449 2.766880 3.831338 4.165362 7.145254 7.085114 7.204405 7.466994 5.495037 9.605274 9.231628 5.009179 2.518688 4.327585 0.000000 13.670707 2.119244 8.974150 2.674940 8.260938 10.605442 11.630024 6.851358 9.159758 13.061771 4.080205 6.401177 6.134395 5.100103 4.751791 2.700283 1.105180 2.200776 10.815940 10.896895 11.486505 11.598834 8.779283 13.807800 13.276143 7.241637 6.822774 5.060077 4.427075 0.000000 13.542130 2.118757 8.965572 2.683494 8.261547 10.617453 11.504985 6.851831 9.158997 12.984412 4.082124 6.405146 6.131389 5.105368 4.748704 2.704284 1.105185 2.200833 10.781024 11.080679 11.394341 11.305692 8.782281 13.649565 13.342276 7.247301 6.816842 5.068566 4.420259 1.788242 0.000000 15.053812 3.395563 9.968051 4.870929 9.756808 11.944133 12.739166 8.385310 10.423419 14.228007 5.790798 8.238127 7.361488 7.049175 5.998162 4.582982 2.164948 1.105342 12.303462 12.296275 12.425372 12.640547 10.435649 14.837910 14.493888 9.197188 7.774117 7.206560 5.269138 2.549575 2.548956 0.000000 13.692833 2.678037 8.566172 4.661916 8.551301 10.633894 11.297973 7.239011 9.103482 12.806113 4.908190 7.292913 6.108279 6.260396 4.827788 4.005199 2.178983 1.103453 11.039786 11.066668 10.949615 11.138549 9.301780 13.346839 13.136066 8.314092 6.408073 6.629185 3.989446 3.114929 2.550128 1.790692 0.000000 13.821689 2.679368 8.576877 4.657223 8.552167 10.623466 11.427082 7.239958 9.105850 12.886284 4.907680 7.290551 6.112867 6.257036 4.832320 4.003197 2.179000 1.103487 11.075409 10.884012 11.047329 11.437945 9.300299 13.510492 13.070467 8.310186 6.416110 6.623355 3.998703 2.549365 3.115005 1.790655 1.790482 0.000000 C13H16ClNO3 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 0 253.59699999999987 AuxInfo=1/0/N:18,17,7,6,14,15,12,13,10,11,8,9,16,1,5,3,4,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:34ClOO1O1NCCC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s3s5s6;s1s7;;s8;s8;s11s12;s11s13;s2s4s11;s2;s17;s6;s6;s7;s7;s5;s10;s10;s12;s13;s14;s15;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3060260 0.0936845 0.0881780 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= 52428 LenC2= 8200 LenP2D= 25902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.82D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 198 198 198 198 198 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1244.04190499616 -1243.87155272870 0.170352267460 -1244.26473173113 -0.393179002433 -1244.31440564205 -0.049673910915 -1244.41383510294 -0.099429460894 -1244.42126556122 -0.007430458283 -1244.42416253403 -0.002896972809 -1244.42447408772 -0.000311553691 -1244.42450491702 -0.000030829296 -1244.42449500078 0.000009916238 -1244.42449398466 0.000001016119 -1244.42449551747 -0.000001532810 -1244.42449552402 -0.000000006547 -1244.42449554309 -0.000000019072 -1244.42449554635 -0.000000003257 -1244.42449554651 -0.000000000165 -1244.42449554655 -0.000000000041 -1244.42449554653 0.000000000020 -1244.42449555 18 1.239318322648e+03 -5.492564882316e+03 1.724356024082e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907249. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 5.37D+02 1.90D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.57D+02 2.64D+00. 102 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 5.67D-01 7.49D-02. 102 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 3.24D-04 1.41D-03. 73 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 4.63D-08 2.36D-05. 10 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 6.37D-12 1.97D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.39D-15 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 493 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.243 3.240 169.352 6.394 1.317 89.986 428.479 21.993 371.861 13.910 5.613 140.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1884.300S 2017-12-15T20:29:51.000+01:00 -100.68906 -18.80073 -18.75503 -18.75339 -14.06182 -10.02391 -10.02348 -9.97315 -9.96530 -9.95471 -9.92740 -9.92643 -9.92449 -9.92232 -9.92146 -9.91873 -9.91242 -9.89515 -9.16775 -6.99326 -6.98010 -6.97980 -1.00065 -0.96876 -0.92274 -0.88143 -0.79012 -0.77954 -0.72920 -0.71218 -0.69233 -0.69096 -0.65038 -0.60951 -0.57968 -0.57366 -0.54927 -0.52948 -0.51155 -0.50065 -0.47471 -0.45801 -0.44069 -0.43305 -0.42008 -0.41653 -0.40622 -0.39518 -0.39110 -0.38602 -0.38059 -0.37436 -0.36866 -0.36202 -0.35289 -0.35010 -0.34082 -0.33964 -0.32585 -0.31856 -0.31687 -0.31177 -0.29697 -0.28045 -0.25811 -0.25545 -0.25294 -0.24016 -0.22506 -0.22031 -0.21308 -0.08858 -0.04980 -0.04209 -0.03263 0.01520 0.03254 0.05640 0.08207 0.08617 0.09037 0.10231 0.10501 0.10746 0.10924 0.12104 0.13502 0.14396 0.14537 0.15134 0.15782 0.16097 0.16405 0.16945 0.17384 0.17965 0.19013 0.19025 0.19894 0.20130 0.20717 0.21234 0.22746 0.24219 0.24395 0.24941 0.26096 0.26983 0.27101 0.27405 0.27745 0.28061 0.28693 0.28990 0.30078 0.30604 0.31010 0.32177 0.32517 0.32982 0.34273 0.34650 0.35171 0.35833 0.36213 0.36687 0.37894 0.39089 0.39507 0.40025 0.41579 0.42248 0.42985 0.44057 0.44443 0.45019 0.46039 0.48083 0.48966 0.49584 0.50637 0.52322 0.53651 0.54209 0.58944 0.60477 0.61066 0.62108 0.64776 0.65471 0.67353 0.69572 0.70286 0.70987 0.72349 0.74448 0.75605 0.77370 0.79013 0.81407 0.82113 0.84133 0.85481 0.86771 0.87262 0.88871 0.91846 0.92385 0.93217 0.93827 0.95193 0.95637 0.96030 0.98799 0.99531 1.03758 1.04230 1.05855 1.06497 1.07518 1.08051 1.08361 1.09836 1.13305 1.16061 1.17642 1.19966 1.22724 1.24438 1.26501 1.32173 1.34500 1.39472 1.41237 1.46654 1.67303 1.70896 1.75942 5.89940 5.91122 5.93016 8.65188 22.27486 22.40287 22.48469 22.49454 22.50368 22.56439 22.57704 22.59880 22.61784 22.63946 22.65557 22.71887 22.77126 31.48164 41.51915 41.54607 41.56089 217.52380 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 Cl O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.091257 -0.288294 -0.249848 -0.262407 -0.454880 -0.529971 -0.332972 0.492932 0.217564 -0.582979 0.237718 -0.449406 -0.335695 -0.335014 -0.339699 0.178398 -0.219653 -0.674467 0.237567 0.237779 0.255688 0.238083 0.310824 0.274850 0.258113 0.225782 0.309467 0.271296 0.270769 0.228928 0.228844 0.211924 0.230039 0.229976 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 O O O N C C C C C C C C C C C C C -0.091257 -0.288294 -0.249848 -0.262407 -0.144056 -0.054625 0.160799 0.492932 0.217564 -0.050016 0.237718 -0.223624 -0.026228 -0.063718 -0.068930 0.178398 0.238119 -0.002528 0.00000 -3.53102150e-01 -3.01012672e-01 -2.47371835e-01 2.89243293e+02 3.24037242e+00 1.69351910e+02 6.39406282e+00 1.31694773e+00 8.99860690e+01 -7.5450 -1.7008 -0.0018 -0.0017 -0.0016 2.1621 13.7426 24.3797 35.3874 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6884 24.1527 35.2611 39.3554 60.6566 68.2449 74.6458 97.5901 117.4444 126.0480 171.3039 202.4469 209.4991 247.0416 256.1161 261.3882 324.5781 331.8420 354.2711 394.6022 413.4931 424.4945 485.8674 512.5814 572.8524 590.2895 628.7858 639.5373 662.1263 680.7666 723.5538 760.3816 774.8183 797.6647 798.7536 831.5545 845.0482 850.8349 861.0091 883.5049 946.4627 975.8835 982.6231 1005.2242 1009.5750 1023.4928 1028.0829 1067.1584 1096.0413 1112.2993 1122.7510 1128.2045 1135.5757 1166.1361 1183.7515 1206.1255 1248.4148 1249.0800 1259.1152 1269.5685 1288.9323 1304.0614 1325.1294 1358.9812 1365.0737 1374.5646 1399.4748 1421.0427 1444.5093 1451.1758 1456.5818 1463.3191 1473.6696 1486.6300 1492.3669 1506.6041 1585.1282 1613.0037 1620.3849 1629.9005 2979.1719 2992.5363 2995.0970 3008.7004 3039.0715 3051.1823 3066.6382 3066.8143 3091.7358 3106.4744 3117.0209 3136.9015 3163.0627 3172.3085 3200.1353 3523.7171 7.3476 3.6124 4.3932 3.3582 5.7107 4.9073 3.9892 4.5075 3.4100 4.1696 3.3812 4.5315 3.2520 1.3497 5.1467 3.0117 4.8412 4.8993 4.2399 5.1935 2.9678 3.3942 5.2318 2.9400 3.4361 4.3740 6.7977 5.7129 1.2045 4.1787 3.6450 4.2855 2.4193 3.1301 1.1421 3.3850 1.4039 3.7251 1.8291 1.5044 4.7514 2.2789 1.3631 3.3297 1.3333 2.2825 1.6435 5.2808 2.0709 2.2118 1.3388 1.4149 1.4660 1.7152 1.1581 1.6345 1.1921 2.1514 1.7009 1.6052 1.2440 1.3538 1.3562 1.4287 1.7671 3.4599 1.2721 4.5952 1.0841 1.1014 1.0948 1.0405 1.0607 1.0770 2.1200 2.9801 5.9669 9.3263 5.3287 5.6999 1.0614 1.0619 1.0357 1.0581 1.0936 1.0657 1.1065 1.0959 1.0985 1.1026 1.0900 1.1108 1.0947 1.0906 1.0956 1.0762 0.0008 0.0012 0.0032 0.0031 0.0124 0.0135 0.0131 0.0253 0.0277 0.0390 0.0585 0.1094 0.0841 0.0485 0.1989 0.1212 0.3005 0.3179 0.3135 0.4765 0.2990 0.3604 0.7277 0.4551 0.6644 0.8980 1.5835 1.3767 0.3111 1.1410 1.1243 1.4599 0.8557 1.1734 0.4293 1.3791 0.5907 1.5888 0.7989 0.6919 2.5077 1.2787 0.7755 1.9823 0.8006 1.4087 1.0235 3.5433 1.4657 1.6123 0.9943 1.0611 1.1138 1.3742 0.9562 1.4009 1.0947 1.9777 1.5888 1.5244 1.2177 1.3565 1.4031 1.5546 1.9401 3.8517 1.4679 5.4672 1.3328 1.3666 1.3685 1.3127 1.3572 1.4024 2.7819 3.9855 8.8334 14.2965 8.2435 8.9215 5.5504 5.6030 5.4742 5.6433 5.9511 5.8453 6.1311 6.0728 6.1867 6.2688 6.2394 6.4403 6.4532 6.4664 6.6103 7.8734 0.1875 0.2767 3.7026 0.9379 2.3368 6.4601 3.5169 6.2013 0.8126 1.1666 2.6423 6.2908 4.9355 0.7814 4.4361 0.3514 3.1524 19.2565 1.3859 2.7618 0.0037 18.1324 3.0968 18.4937 1.0457 26.6571 0.3883 5.7462 50.4849 32.3148 3.8769 12.5478 7.8645 11.2723 3.5846 9.0285 29.4196 3.8897 4.6408 54.4022 4.9338 15.5179 0.1046 24.6263 1.2997 34.2867 2.3434 426.1702 0.1056 3.2823 11.4103 13.9473 5.6387 21.5566 135.9020 89.3376 25.1133 229.6022 172.1282 40.3789 11.7223 43.2294 38.7595 7.0543 24.5459 143.2471 21.0609 25.3314 1.8040 8.5279 34.6695 12.1556 6.3978 8.8943 341.5406 291.2251 8.6797 376.0418 33.1286 83.9341 6.3870 15.2375 22.3837 23.7265 11.1037 9.6931 7.9415 39.3799 33.5558 45.3412 16.3388 17.4899 4.2884 1.0490 3.5998 14.3149 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.11 0.04 0.26 -0.02 0.01 0.06 0.00 -0.03 -0.22 -0.03 0.01 0.00 -0.02 -0.03 -0.14 -0.02 -0.03 -0.12 0.02 -0.04 -0.09 -0.02 -0.02 -0.12 -0.01 -0.03 -0.17 -0.01 0.04 0.06 -0.02 0.00 -0.05 -0.03 -0.02 -0.10 -0.01 -0.02 -0.12 -0.03 -0.01 -0.07 -0.01 -0.01 -0.08 -0.03 0.01 0.00 -0.02 0.03 0.13 -0.02 0.03 0.30 -0.01 -0.04 -0.09 -0.06 -0.02 -0.11 -0.05 -0.05 -0.18 0.12 -0.12 -0.09 -0.02 -0.03 -0.11 0.02 0.02 0.07 -0.11 0.14 0.07 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