Gaussian 09 GINC-KIMIK2033 CBGUSER 000251246 EM64L-G09RevD.01 9-Feb-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 279.0765999999998 0 1 AuxInfo=1/0/N:8,9,16,17,18,19,12,13,14,15,4,5,6,7,10,11,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:35ClClOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s6;s2s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s4;s5;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-590.inp" -scrdir="/scratch/" chk=000251246.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 000251246 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 35 35 16 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 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 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 (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 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 10 11 4 5 6 8 20 7 9 21 10 12 11 13 22 23 24 25 26 27 14 15 16 28 17 29 18 30 19 31 18 32 19 33 34 35 1.7296 1.7296 1.4526 1.4526 1.5163 1.5242 1.115 1.5162 1.5243 1.115 1.3999 1.4024 1.3999 1.4024 1.0985 1.0971 1.0963 1.0985 1.0971 1.0963 1.3966 1.3966 1.3969 1.0938 1.3969 1.0938 1.3977 1.0895 1.3977 1.0895 1.3996 1.0891 1.3997 1.0891 1.0892 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 6 6 8 3 3 3 7 7 9 4 4 10 5 5 11 4 4 4 22 22 23 5 5 5 25 25 26 1 1 6 2 2 7 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 8 20 8 20 20 7 9 21 9 21 21 10 12 12 11 13 13 22 23 24 23 24 24 25 26 27 26 27 27 6 14 14 7 15 15 16 28 28 17 29 29 18 30 30 19 31 31 18 32 32 19 33 33 16 34 34 17 35 35 115.2613 109.9232 103.6266 108.5595 111.3373 111.2558 111.8312 109.9286 103.6246 108.5557 111.3368 111.2578 111.83 121.2414 120.7401 118.0092 121.2415 120.7404 118.0087 111.0599 111.1309 111.0993 108.0878 106.9419 108.3595 111.061 111.1303 111.0973 108.0885 106.942 108.3605 119.4928 118.2634 122.2423 119.4936 118.2623 122.2426 120.6228 118.6093 120.7679 120.623 118.6087 120.7682 118.7747 120.4914 120.7339 118.7748 120.4908 120.7344 120.2586 119.8443 119.897 120.2586 119.8451 119.8961 120.0854 119.7995 120.1149 120.0852 119.8004 120.1142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 3 3 8 8 20 20 3 3 3 6 6 6 20 20 20 3 3 9 9 21 21 3 3 3 7 7 7 21 21 21 4 4 12 12 4 4 10 10 5 5 13 13 5 5 11 11 1 1 6 6 2 2 7 7 6 6 28 28 7 7 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 6 8 20 7 9 21 10 12 10 12 10 12 22 23 24 22 23 24 22 23 24 11 13 11 13 11 13 25 26 27 25 26 27 25 26 27 1 14 1 14 16 28 16 28 2 15 2 15 17 29 17 29 18 30 18 30 19 31 19 31 18 32 18 32 19 33 19 33 16 34 16 34 17 35 17 35 14 34 14 34 15 35 15 35 80.1032 -160.8127 -41.7983 80.0779 -160.8369 -41.8269 -161.3998 19.7335 84.3565 -94.5101 -41.1177 140.0156 -56.3955 -176.7601 62.5042 61.7121 -58.6525 -179.3882 -173.1343 66.501 -54.2346 -161.3832 19.7532 84.3726 -94.4911 -41.1011 140.0353 -56.4375 -176.8033 62.4617 61.6752 -58.6906 -179.4257 -173.17 66.4642 -54.2709 -0.2796 -179.8238 178.6171 -0.9271 179.8164 -0.124 0.9139 -179.0265 -0.2777 -179.8217 178.616 -0.9279 179.8147 -0.1251 0.9152 -179.0247 -179.2099 0.7213 0.3397 -179.7291 -179.2099 0.7205 0.3394 -179.7301 -0.3337 179.8073 179.6053 -0.2536 -0.3345 179.8062 179.604 -0.2552 0.2742 -179.8882 -179.6568 0.1807 0.2751 -179.8879 -179.6552 0.1818 -0.2759 179.887 179.583 -0.2541 -0.2762 179.8873 179.5829 -0.2535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59098 LenC2= 10593 LenP2D= 33370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.96D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00445 0.00525 0.00550 0.01000 0.01349 0.01442 0.01669 0.02076 0.02093 0.02095 0.02101 0.02105 0.02108 0.02109 0.02112 0.02113 0.02114 0.02118 0.02121 0.02127 0.02128 0.02170 0.02419 0.05044 0.05304 0.05640 0.05696 0.05710 0.05731 0.05737 0.05975 0.07745 0.07958 0.13999 0.15696 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16032 0.16048 0.16158 0.17003 0.17247 0.19441 0.19797 0.20253 0.22000 0.22089 0.22491 0.22838 0.24027 0.24482 0.24974 0.25003 0.25445 0.26943 0.27396 0.29964 0.30691 0.30794 0.31781 0.32075 0.32142 0.32558 0.33853 0.33928 0.34009 0.34093 0.34100 0.34265 0.34374 0.34438 0.34870 0.34900 0.34909 0.34917 0.34943 0.35002 0.37906 0.39733 0.41782 0.41790 0.41884 0.42312 0.44532 0.45504 0.45657 0.45913 0.45968 0.46073 0.46169 0.49668 RFO step: Lambda=-7.07080984D-08. 1 2 3 0.00200826 0.00000184 0.00000000 0.00000115 0.00000010 0.00000010 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 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 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 3.47389 3.47379 2.79424 2.79446 2.89429 2.90621 2.09523 2.89460 2.90608 2.09534 2.66967 2.68288 2.66958 2.68267 2.08606 2.08564 2.08561 2.08614 2.08559 2.08558 2.66120 2.66137 2.66564 2.07068 2.66553 2.07063 2.67020 2.06710 2.67027 2.06713 2.67226 2.06965 2.67220 2.06963 2.06956 2.06955 1.99046 1.94176 1.84730 1.90923 1.94655 1.90729 1.91071 1.94151 1.84669 1.90896 1.94707 1.90738 1.91122 2.14451 2.09806 2.03979 2.14548 2.09723 2.03969 1.92228 1.92708 1.92239 1.89714 1.89591 1.89844 1.92227 1.92749 1.92224 1.89703 1.89558 1.89861 2.08904 2.04773 2.14640 2.08846 2.04829 2.14641 2.12034 2.05137 2.11143 2.12049 2.05143 2.11123 2.07398 2.09743 2.11177 2.07400 2.09711 2.11208 2.09433 2.09297 2.09589 2.09438 2.09307 2.09573 2.09151 2.08639 2.10529 2.09136 2.08621 2.10561 1.27312 -2.89279 -0.83577 1.27471 -2.89109 -0.83394 -2.66904 0.51777 1.55593 -1.54044 -0.55902 2.62780 -1.03317 -3.12851 1.05766 1.08102 -1.01433 -3.11134 -3.08920 1.09864 -0.99838 -2.67808 0.50741 1.54750 -1.55019 -0.56849 2.61700 -1.03193 -3.12740 1.05839 1.08185 -1.01361 -3.11101 -3.08757 1.10015 -0.99725 0.02773 -3.10642 3.12551 -0.00864 3.10652 -0.04423 0.00751 3.13994 0.02576 -3.10819 3.12481 -0.00914 3.10861 -0.04259 0.00832 3.14030 -3.13014 0.01271 0.00417 -3.13616 -3.13009 0.01256 0.00402 -3.13651 -0.00210 3.13854 -3.13422 0.00642 -0.00256 3.13791 -3.13422 0.00625 0.00168 -3.13903 -3.14117 0.00130 0.00221 -3.13869 -3.14045 0.00183 -0.00266 3.13804 3.13988 -0.00260 -0.00290 3.13800 3.13982 -0.00246 0.00000 0.00000 0.00004 0.00002 0.00004 0.00003 0.00000 0.00004 0.00003 0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00002 -0.00003 0.00002 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 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 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00002 -0.00006 -0.00003 -0.00001 -0.00005 -0.00003 -0.00001 -0.00006 0.00006 -0.00005 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00005 -0.00008 0.00000 -0.00005 0.00007 0.00000 0.00005 -0.00006 -0.00001 -0.00004 0.00006 -0.00001 0.00014 -0.00010 -0.00003 0.00011 -0.00008 -0.00004 0.00006 0.00000 0.00001 -0.00004 -0.00004 0.00001 0.00007 0.00000 0.00001 -0.00003 -0.00005 0.00000 -0.00005 -0.00002 0.00006 -0.00004 -0.00002 0.00007 -0.00001 0.00005 -0.00004 -0.00001 0.00004 -0.00003 -0.00005 0.00003 0.00001 -0.00005 0.00003 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00004 0.00000 0.00003 -0.00004 -0.00018 -0.00027 -0.00030 -0.00004 -0.00009 -0.00014 0.00067 0.00071 0.00077 0.00081 0.00075 0.00079 -0.00065 -0.00064 -0.00065 -0.00067 -0.00066 -0.00067 -0.00060 -0.00059 -0.00061 0.00042 0.00044 0.00049 0.00051 0.00049 0.00050 -0.00055 -0.00055 -0.00056 -0.00055 -0.00055 -0.00055 -0.00050 -0.00050 -0.00051 -0.00010 -0.00003 -0.00014 -0.00008 0.00002 -0.00003 0.00006 0.00001 -0.00012 -0.00006 -0.00014 -0.00008 0.00005 0.00003 0.00006 0.00004 0.00011 0.00011 0.00004 0.00004 0.00009 0.00010 0.00004 0.00004 -0.00001 0.00002 0.00004 0.00007 -0.00001 0.00001 0.00002 0.00004 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00006 -0.00004 -0.00003 -0.00002 -0.00006 -0.00004 -0.00013 -0.00011 0.00007 0.00002 0.00011 0.00009 0.00000 0.00011 0.00010 0.00000 -0.00006 -0.00001 -0.00003 -0.00002 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00004 0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00011 0.00005 -0.00008 0.00005 0.00008 0.00000 0.00006 0.00000 0.00000 -0.00001 -0.00011 -0.00002 0.00020 -0.00009 0.00005 -0.00003 -0.00011 -0.00016 0.00023 0.00003 0.00009 -0.00008 -0.00011 0.00004 -0.00010 0.00006 -0.00001 -0.00006 0.00007 0.00016 -0.00010 -0.00019 0.00000 0.00007 0.00006 0.00011 -0.00007 -0.00018 0.00002 0.00007 0.00006 0.00007 0.00007 -0.00014 0.00005 0.00009 -0.00014 0.00005 -0.00011 0.00006 0.00005 -0.00011 0.00006 0.00013 -0.00015 0.00002 0.00012 -0.00016 0.00004 -0.00008 0.00007 0.00001 -0.00008 0.00006 0.00003 -0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00004 -0.00019 -0.00002 -0.00008 -0.00056 -0.00039 -0.00038 0.00153 0.00161 0.00126 0.00134 0.00139 0.00147 -0.00113 -0.00117 -0.00106 -0.00100 -0.00104 -0.00093 -0.00108 -0.00112 -0.00101 0.00076 0.00068 0.00051 0.00043 0.00064 0.00056 -0.00057 -0.00062 -0.00053 -0.00057 -0.00062 -0.00052 -0.00068 -0.00073 -0.00063 0.00029 0.00008 0.00021 0.00000 -0.00022 -0.00028 -0.00015 -0.00020 0.00027 -0.00003 0.00034 0.00004 -0.00014 -0.00014 -0.00021 -0.00021 -0.00011 -0.00019 0.00010 0.00002 -0.00019 -0.00028 0.00010 0.00002 0.00020 0.00000 0.00025 0.00006 0.00023 0.00001 0.00023 0.00001 -0.00005 -0.00003 0.00003 0.00005 -0.00008 -0.00004 0.00000 0.00004 -0.00009 -0.00011 0.00011 0.00009 -0.00008 -0.00012 0.00014 0.00010 -0.00013 -0.00011 0.00006 0.00000 0.00005 0.00007 -0.00001 0.00006 0.00007 -0.00001 -0.00011 0.00005 -0.00009 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00005 0.00003 -0.00006 0.00002 -0.00004 0.00001 -0.00011 0.00003 -0.00008 0.00003 0.00008 0.00000 0.00007 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00012 -0.00009 -0.00001 0.00004 -0.00011 -0.00011 0.00017 0.00002 0.00005 -0.00002 -0.00012 0.00017 -0.00021 0.00003 0.00010 -0.00013 0.00003 0.00022 -0.00010 -0.00018 -0.00004 0.00003 0.00006 0.00018 -0.00007 -0.00018 -0.00001 0.00003 0.00006 0.00002 0.00006 -0.00008 0.00000 0.00007 -0.00007 0.00004 -0.00006 0.00002 0.00003 -0.00006 0.00003 0.00008 -0.00011 0.00003 0.00007 -0.00012 0.00005 -0.00006 0.00008 -0.00002 -0.00006 0.00007 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00037 -0.00028 -0.00039 -0.00060 -0.00048 -0.00052 0.00220 0.00232 0.00203 0.00215 0.00214 0.00226 -0.00178 -0.00181 -0.00171 -0.00166 -0.00169 -0.00160 -0.00169 -0.00172 -0.00162 0.00118 0.00112 0.00100 0.00094 0.00113 0.00106 -0.00112 -0.00117 -0.00108 -0.00111 -0.00117 -0.00108 -0.00118 -0.00123 -0.00114 0.00019 0.00005 0.00007 -0.00008 -0.00020 -0.00030 -0.00009 -0.00019 0.00015 -0.00009 0.00021 -0.00003 -0.00008 -0.00011 -0.00014 -0.00017 0.00000 -0.00008 0.00014 0.00006 -0.00010 -0.00018 0.00014 0.00006 0.00019 0.00002 0.00030 0.00012 0.00022 0.00002 0.00025 0.00005 -0.00004 -0.00004 0.00004 0.00004 -0.00006 -0.00003 0.00002 0.00005 -0.00012 -0.00012 0.00005 0.00005 -0.00011 -0.00014 0.00009 0.00006 3.47376 3.47368 2.79430 2.79446 2.89434 2.90628 2.09522 2.89466 2.90615 2.09533 2.66956 2.68293 2.66949 2.68270 2.08605 2.08567 2.08561 2.08614 2.08561 2.08558 2.66126 2.66140 2.66559 2.07070 2.66549 2.07064 2.67009 2.06713 2.67019 2.06716 2.67234 2.06965 2.67226 2.06964 2.06956 2.06954 1.99048 1.94180 1.84742 1.90914 1.94654 1.90734 1.91060 1.94140 1.84686 1.90898 1.94712 1.90736 1.91110 2.14468 2.09785 2.03982 2.14558 2.09710 2.03973 1.92250 1.92698 1.92221 1.89711 1.89594 1.89850 1.92245 1.92742 1.92207 1.89702 1.89561 1.89866 2.08906 2.04778 2.14632 2.08847 2.04836 2.14634 2.12038 2.05131 2.11146 2.12052 2.05136 2.11126 2.07406 2.09732 2.11180 2.07407 2.09699 2.11213 2.09427 2.09305 2.09587 2.09432 2.09314 2.09573 2.09150 2.08639 2.10529 2.09136 2.08622 2.10561 1.27274 -2.89307 -0.83616 1.27412 -2.89158 -0.83446 -2.66685 0.52009 1.55796 -1.53829 -0.55688 2.63005 -1.03494 -3.13032 1.05594 1.07936 -1.01602 -3.11294 -3.09089 1.09692 -1.00000 -2.67690 0.50853 1.54850 -1.54925 -0.56737 2.61806 -1.03305 -3.12857 1.05730 1.08074 -1.01478 -3.11209 -3.08875 1.09892 -0.99839 0.02792 -3.10637 3.12558 -0.00871 3.10632 -0.04453 0.00742 3.13975 0.02591 -3.10828 3.12502 -0.00917 3.10852 -0.04271 0.00817 3.14013 -3.13014 0.01263 0.00432 -3.13610 -3.13019 0.01239 0.00416 -3.13645 -0.00191 3.13856 -3.13393 0.00654 -0.00234 3.13793 -3.13397 0.00630 0.00164 -3.13907 -3.14113 0.00134 0.00215 -3.13872 -3.14044 0.00187 -0.00279 3.13792 3.13993 -0.00255 -0.00301 3.13786 3.13991 -0.00241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000013 0.007716 0.002008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.800556e-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 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 10 11 4 5 6 8 20 7 9 21 10 12 11 13 22 23 24 25 26 27 14 15 16 28 17 29 18 30 19 31 18 32 19 33 34 35 1.8383 1.8383 1.4786 1.4788 1.5316 1.5379 1.1087 1.5318 1.5378 1.1088 1.4127 1.4197 1.4127 1.4196 1.1039 1.1037 1.1037 1.1039 1.1036 1.1036 1.4082 1.4083 1.4106 1.0958 1.4105 1.0957 1.413 1.0939 1.413 1.0939 1.4141 1.0952 1.4141 1.0952 1.0952 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 3 6 6 8 3 3 3 7 7 9 4 4 10 5 5 11 4 4 4 22 22 23 5 5 5 25 25 26 1 1 6 2 2 7 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 8 20 8 20 20 7 9 21 9 21 21 10 12 12 11 13 13 22 23 24 23 24 24 25 26 27 26 27 27 6 14 14 7 15 15 16 28 28 17 29 29 18 30 30 19 31 31 18 32 32 19 33 33 16 34 34 17 35 35 114.0448 111.2548 105.8427 109.3909 111.529 109.2799 109.4753 111.2403 105.8074 109.3756 111.5589 109.2849 109.5047 122.8711 120.2101 116.8711 122.9269 120.1624 116.8658 110.1387 110.4135 110.1446 108.6984 108.6275 108.7724 110.138 110.4373 110.1363 108.6919 108.6087 108.7822 119.6932 117.3261 122.9795 119.6602 117.3582 122.9802 121.4867 117.535 120.9762 121.4951 117.538 120.9645 118.8303 120.1742 120.9955 118.8312 120.1556 121.0132 119.9961 119.9181 120.0858 119.9993 119.9242 120.0765 119.8345 119.5411 120.6244 119.8262 119.5312 120.6426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 4 3 3 8 8 20 20 3 3 3 6 6 6 20 20 20 3 3 9 9 21 21 3 3 3 7 7 7 21 21 21 4 4 12 12 4 4 10 10 5 5 13 13 5 5 11 11 1 1 6 6 2 2 7 7 6 6 28 28 7 7 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 6 8 20 7 9 21 10 12 10 12 10 12 22 23 24 22 23 24 22 23 24 11 13 11 13 11 13 25 26 27 25 26 27 25 26 27 1 14 1 14 16 28 16 28 2 15 2 15 17 29 17 29 18 30 18 30 19 31 19 31 18 32 18 32 19 33 19 33 16 34 16 34 17 35 17 35 14 34 14 34 15 35 15 72.9441 -165.7446 -47.8862 73.0356 -165.6473 -47.7815 -152.9249 29.6661 89.1484 -88.2606 -32.0294 150.5616 -59.1962 -179.2506 60.5992 61.9378 -58.1166 -178.2668 -176.9983 62.9474 -57.2029 -153.4426 29.0726 88.6651 -88.8196 -32.5723 149.943 -59.1254 -179.1866 60.641 61.9856 -58.0756 -178.248 -176.9049 63.0339 -57.1385 1.5886 -177.9847 179.0785 -0.4948 177.9907 -2.534 0.4302 179.9054 1.4761 -178.0859 179.0383 -0.5237 178.11 -2.4405 0.4766 179.9261 -179.3436 0.7284 0.2392 -179.6889 -179.3411 0.7199 0.2304 -179.7086 -0.1203 179.8251 -179.5776 0.3678 -0.1466 179.7888 -179.5774 0.358 0.0965 -179.8531 -179.976 0.0744 0.1269 -179.8337 -179.9347 0.1047 -0.1527 179.7964 179.902 -0.149 -0.166 179.7941 179.8987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 279.0765999999998 AuxInfo=1/0/N:8,9,16,17,18,19,12,13,14,15,4,5,6,7,10,11,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:35ClClOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s6;s2s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s4;s5;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.375173 0.000000 4.446925 4.446875 0.000000 3.045005 4.985073 1.452559 0.000000 4.985374 3.045020 1.452562 2.453708 0.000000 2.708360 5.328049 2.431041 1.516251 3.133298 0.000000 5.328168 2.708365 2.431121 3.133130 1.516248 4.156317 0.000000 3.516884 6.384227 2.340191 1.524248 3.675349 2.510817 4.187691 0.000000 6.384570 3.517221 2.340165 3.675400 1.524251 4.187986 2.510810 4.661138 0.000000 1.729555 5.957396 3.726754 2.541777 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1.17435 0.81404 0.75337 0.50487 0.87573 0.88252 0.87264 0.06619 0.18819 0.10180 1.17435 0.81404 0.75337 0.50481 0.87549 0.87513 0.88024 0.06626 0.19145 0.09846 1.17437 0.81412 0.75379 0.51709 0.88546 0.86319 0.87721 0.06307 0.10499 0.20018 1.17437 0.81412 0.75379 0.51705 0.88523 0.85602 0.88459 0.06370 0.10920 0.19542 1.17439 0.81414 0.75598 0.52399 0.90067 0.86046 0.85946 0.16828 0.07622 0.09287 1.17439 0.81414 0.75598 0.52395 0.90037 0.85482 0.86538 0.16848 0.09018 0.07879 0.51069 0.25523 0.51069 0.25522 0.50998 0.25310 0.51130 0.25900 0.51359 0.25839 0.50998 0.25310 0.51130 0.25900 0.51358 0.25838 0.51190 0.21879 0.51189 0.21879 0.51452 0.23128 0.51451 0.23130 0.51862 0.24689 0.51862 0.24687 0.51810 0.24577 0.51810 0.24575 0.0012 0.4032 -0.0109 0.4033 -110.8751 -126.5146 -124.6865 -0.2501 -8.6135 0.0593 9.8170 -5.8225 -3.9945 -0.2501 -8.6135 0.0593 -0.7563 49.2765 -2.6506 -0.5297 -19.2969 0.4744 0.1532 33.1208 0.4903 -6.8597 -5280.2626 -1224.8455 -1805.1456 -11.8783 -516.8970 -5.9514 -6.8613 -364.5172 -8.1513 -1102.1163 -1229.5521 -496.7258 -3.1286 -103.6218 -3.3562 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 0 279.0765999999998 AuxInfo=1/0/N:8,9,16,17,18,19,12,13,14,15,4,5,6,7,10,11,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:35ClClOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s6;s2s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s4;s5;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.760793 0.000000 4.544446 4.548930 0.000000 3.170112 4.939918 1.478647 0.000000 4.927412 3.170535 1.478766 2.480925 0.000000 2.819230 5.031643 2.484782 1.531593 3.111437 0.000000 5.016134 2.818681 2.484801 3.112251 1.531757 4.025091 0.000000 3.749713 6.431635 2.406892 1.537900 3.760391 2.537651 4.299674 0.000000 6.419718 3.740340 2.406370 3.759658 1.537831 4.297903 2.538179 4.801300 0.000000 1.838303 5.400660 3.775258 2.586563 4.198068 1.412729 4.832954 3.405763 5.502946 0.000000 5.389666 1.838250 3.777417 4.204344 2.587349 4.839535 1.412679 5.509349 3.402834 5.368254 0.000000 4.121847 5.400948 2.864532 2.559219 3.400238 1.419718 4.680861 3.367977 4.147316 2.413395 5.507215 0.000000 5.378327 4.121312 2.860379 3.392744 2.558659 4.673227 1.419610 4.141200 3.372925 5.493293 2.413192 5.478212 0.000000 2.781962 6.059853 4.927695 3.892455 5.229864 2.478883 5.990274 4.640041 6.387350 1.408249 6.382576 2.822288 6.793685 0.000000 6.045858 2.782449 4.928709 5.234173 3.893141 5.994982 2.478925 6.392084 4.638915 6.380575 1.408337 6.805755 2.822134 7.433142 0.000000 4.633389 6.056040 4.254147 3.866427 4.599420 2.469283 5.862740 4.605499 5.242906 2.795610 6.498161 1.410598 6.778396 2.446304 7.803728 0.000000 6.031160 4.633256 4.250358 4.592605 3.866122 5.855595 2.469240 5.236628 4.610257 6.483925 2.795516 6.778832 1.410540 7.791106 2.446205 8.039455 0.000000 4.104635 6.360495 5.115072 4.390082 5.391842 2.859121 6.432895 5.131756 6.270095 2.428757 6.888155 2.446213 7.351979 1.413010 8.085979 1.414100 8.487773 0.000000 6.339705 4.105013 5.113661 5.390530 4.390392 6.431399 2.859235 6.269316 5.134040 6.879377 2.428876 7.358033 2.446172 8.078893 1.413047 8.493811 1.414065 8.816820 0.000000 2.700497 4.547710 2.122346 1.108749 2.649953 2.167141 2.715124 2.175190 4.116257 2.738048 3.621682 3.414653 2.901314 4.126637 4.464688 4.603580 3.887286 4.888609 4.569781 0.000000 4.531754 2.707496 2.122296 2.649035 1.108804 2.713255 2.167391 4.115699 2.175550 3.612847 2.741619 2.910174 3.412351 4.458364 4.129313 3.895393 4.601989 4.570760 4.889141 2.802051 0.000000 4.548973 6.975669 2.641516 2.180072 4.094291 2.804498 4.920828 1.103893 4.862371 3.833332 6.192869 3.168171 4.852743 4.868388 7.189353 4.349428 6.052598 5.077660 7.123141 3.092535 4.439448 0.000000 3.232540 6.996773 3.383566 2.183408 4.621783 2.778084 5.046239 1.103673 5.787844 3.195435 6.123604 3.769568 4.881760 4.365517 6.918651 4.800820 5.827771 5.049712 6.782661 2.536668 4.816675 1.793833 0.000000 4.412850 6.672657 2.653302 2.179972 3.955137 3.493593 4.211984 1.103659 4.902997 4.356905 5.482477 4.331669 3.697466 5.658655 6.201638 5.634200 4.668268 6.197646 5.849204 2.495246 4.549821 1.793026 1.794473 0.000000 6.965727 4.538440 2.640253 4.093272 2.180038 4.918860 2.805496 4.862154 1.103939 6.187337 3.829730 4.856774 3.175816 7.185182 4.866710 6.056947 4.356476 7.123309 5.080663 4.439889 3.092807 4.895922 5.918439 4.735882 0.000000 6.982344 3.217583 3.383350 4.621670 2.183630 5.045178 2.778729 5.788261 1.103647 6.116642 3.191032 4.889849 3.775979 6.913574 4.363956 5.836389 4.807577 6.784561 5.053227 4.818032 2.537987 5.918877 6.729717 5.883353 1.793778 0.000000 6.662321 4.405234 2.652851 3.953692 2.179792 4.209319 3.493927 4.902091 1.103642 5.476203 4.354833 3.702014 4.335230 6.196823 5.657922 4.673313 5.637859 5.849212 6.199535 4.549556 2.495118 4.735164 5.882054 5.167697 1.792839 1.794550 0.000000 4.976000 5.512046 2.480524 2.720260 3.099590 2.157458 4.538634 3.402462 3.497281 3.399899 5.512023 1.095759 5.274057 3.917900 6.847347 2.186673 6.651380 3.445899 7.335971 3.704946 2.870967 2.992939 4.064081 4.214978 4.107401 4.338225 2.890486 0.000000 5.487516 4.975367 2.473269 3.085581 2.719256 4.525532 2.157372 3.484064 3.409860 5.493874 3.399716 5.268231 1.095729 6.830952 3.917719 6.645240 2.186471 7.324754 3.445744 2.854899 3.700984 4.098149 4.322646 2.878554 3.005147 4.072958 4.220483 4.949830 0.000000 2.885097 6.620320 5.890267 4.760508 6.136351 3.460760 6.739857 5.444244 7.358510 2.174451 6.992177 3.916011 7.515930 1.093863 7.923451 3.444690 8.393030 2.187476 8.579108 4.822270 5.339665 5.761122 5.009453 6.424987 8.165104 7.826911 7.226133 5.011514 7.620595 0.000000 6.610077 2.885587 5.892164 6.143163 4.761190 6.747791 3.460670 7.365719 5.441322 6.994074 2.174343 7.531014 3.915866 7.927618 1.093877 8.409360 3.444741 8.590409 2.187708 5.349065 4.825867 8.171225 7.835355 7.232957 5.757141 5.005151 6.422763 7.639295 5.011342 8.323883 0.000000 5.728583 6.622061 4.879659 4.733585 5.171907 3.456378 6.549229 5.402654 5.530869 3.890805 7.189843 2.174940 7.504361 3.439726 8.544967 1.095214 8.812975 2.179892 9.277010 5.548238 4.498005 4.978097 5.683322 6.398595 6.343676 6.078654 4.780042 2.520843 7.336069 4.353858 9.136497 0.000000 6.593764 5.728439 4.874381 5.161381 4.733074 6.538333 3.456333 5.519980 5.409085 7.171824 3.890700 7.500852 2.174943 8.528232 3.439588 8.808805 1.095202 9.266679 2.179752 4.485319 5.545694 6.335703 6.064249 4.770246 4.987839 5.692315 6.403690 7.338442 2.520670 9.116030 4.353914 9.592549 0.000000 4.954833 7.109331 6.177593 5.485227 6.389720 3.954266 7.438964 6.188664 7.186239 3.421769 7.806486 3.442476 8.408515 2.173005 8.996457 2.185608 9.528917 1.095166 9.795228 5.963924 5.513343 6.083280 6.053749 7.265842 8.078471 7.632042 6.699909 4.358741 8.407471 2.516333 9.427702 2.521019 10.328947 0.000000 7.087660 4.955246 6.175990 6.388010 5.485534 7.437093 3.954371 7.184911 6.191224 7.797204 3.421812 8.414139 3.442537 8.988691 2.172924 9.534569 2.185764 9.794707 1.095159 5.511821 5.964413 8.077835 7.629430 6.699323 6.086654 6.057695 7.268019 8.418253 4.358698 9.415449 2.516498 10.339029 2.521122 10.759302 0.000000 0.4400685 0.2005905 0.1946994 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= 233 233 233 233 233 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 11935 NPrTT= 59098 LenC2= 10616 LenP2D= 33400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.58D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 233 233 233 233 233 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1613.14122084241 -1613.23153524910 -0.090314406693 -1613.48029949165 -0.248764242550 -1613.48557611924 -0.005276627586 -1613.52319077861 -0.037614659379 -1613.52360709436 -0.000416315747 -1613.52364797904 -0.000040884683 -1613.52365685799 -0.000008878941 -1613.52365087554 0.000005982442 -1613.52365117269 -0.000000297143 -1613.52365115732 0.000000015367 -1613.52365163552 -0.000000478199 -1613.52365164495 -0.000000009432 -1613.52365164524 -0.000000000291 -1613.52365164529 -0.000000000052 -1613.52365164532 -0.000000000028 -1613.52365165 16 1.608345552063e+03 -7.108684262619e+03 2.232225989288e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.84382714e-04 1.58622655e-01 -4.30401056e-03 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 17 17 8 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 0.016437220 -0.023885262 -0.037749012 -0.016498314 -0.021820184 0.038933146 0.000126245 0.013003640 -0.000344497 0.004395561 0.003902793 -0.000776750 -0.004395081 0.003810965 0.000513116 0.006433975 -0.001927830 -0.001885654 -0.006447514 -0.001805299 0.002139418 -0.002377162 0.000033412 -0.010687412 0.002427643 0.000675804 0.010713149 -0.012127993 0.011576788 0.022338166 0.012138605 0.010365893 -0.022965571 0.002931722 0.007945399 0.004945026 -0.002927662 0.007624623 -0.005257169 -0.005122389 -0.004941266 -0.001297141 0.005107568 -0.004885424 0.001534351 -0.004422038 0.005249791 0.007772608 0.004415451 0.004801219 -0.008021218 -0.009106524 -0.002972407 0.004498887 0.009045969 -0.003194935 -0.004404087 -0.004863158 0.001622949 -0.002833976 0.004816460 0.001821305 0.002700857 -0.002588064 0.001160002 0.004085497 -0.002226216 -0.001743386 -0.003632694 0.005225578 -0.000502957 -0.001796613 0.002596822 0.000906211 -0.004151148 0.002199364 -0.001489428 0.003752958 -0.005233094 -0.000386853 0.001804371 0.001085219 -0.000149533 -0.000488878 -0.001063821 -0.000109947 0.000422565 -0.001057942 -0.002615595 -0.001793764 0.001064119 -0.002531479 0.001944239 -0.001692418 0.002013162 0.003378665 0.001703099 0.001828578 -0.003480543 -0.003616618 -0.001650636 0.001370683 0.003615386 -0.001730113 -0.001281574 0.038933146 0.008575484 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1613.53962524574 -1613.53963979139 -0.000014545651 -1613.53963947807 0.000000313325 -1613.53963993203 -0.000000453961 -1613.53963994555 -0.000000013521 -1613.53963994882 -0.000000003267 -1613.53963994904 -0.000000000226 -1613.53963994900 0.000000000048 -1613.53963994897 0.000000000021 -1613.53963995 9 1.607306996653e+03 -7.082872400799e+03 2.220025001548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S 0.74383 1.22402 0.97471 1.01007 1.08711 0.93186 1.79896 1.79764 1.79091 0.22775 0.22784 0.22851 0.87319 0.85668 0.76942 0.89754 0.87231 0.75742 0.74383 1.22402 0.97470 1.01007 1.08711 0.93183 1.79902 1.79854 1.78995 0.22774 0.22779 0.22856 0.87398 0.86794 0.75739 0.89888 0.88972 0.73877 1.13241 0.85933 0.94215 0.94187 1.20262 1.12026 1.08069 0.39864 0.35765 0.26050 1.17442 0.81395 0.73694 0.62543 0.86486 0.87577 0.81214 0.07041 0.12612 0.02596 1.17442 0.81395 0.73697 0.62529 0.86545 0.88106 0.80603 0.07048 0.12378 0.02751 1.17439 0.81387 0.75472 0.38218 0.86922 0.86542 0.85405 -0.04012 -0.22125 0.00623 1.17439 0.81387 0.75473 0.38204 0.86873 0.86048 0.85948 -0.03942 -0.19713 -0.01735 1.17424 0.81425 0.72734 0.69267 0.93029 0.89631 0.88694 0.22585 0.18283 0.17852 1.17424 0.81425 0.72732 0.69264 0.93030 0.89192 0.89136 0.22589 0.17728 0.18410 1.17450 0.81380 0.74020 0.75960 0.87827 0.87145 0.77925 0.14097 0.08600 0.11178 1.17450 0.81380 0.74018 0.75970 0.87869 0.87589 0.77443 0.14156 0.09815 0.09868 1.17438 0.81401 0.75269 0.55135 0.87119 0.89877 0.84272 0.05882 0.23102 0.14763 1.17438 0.81401 0.75269 0.55133 0.87083 0.89158 0.85038 0.05932 0.23172 0.14567 1.17438 0.81407 0.75442 0.51917 0.85892 0.90398 0.85248 0.06170 0.17720 0.11091 1.17438 0.81407 0.75442 0.51921 0.85850 0.89608 0.86073 0.06309 0.18032 0.10660 1.17440 0.81414 0.75409 0.52788 0.87196 0.87783 0.85862 0.09651 0.06834 0.20192 1.17440 0.81414 0.75408 0.52782 0.87129 0.87049 0.86667 0.09669 0.07306 0.19722 1.17442 0.81416 0.75608 0.53701 0.88446 0.87722 0.84093 0.17398 0.05087 0.11957 1.17442 0.81416 0.75607 0.53697 0.88381 0.87193 0.84689 0.17443 0.06546 0.10456 0.51238 0.25164 0.51234 0.25193 0.50858 0.26077 0.50815 0.26223 0.50978 0.26309 0.50853 0.26083 0.50814 0.26218 0.50979 0.26296 0.51106 0.22296 0.51105 0.22286 0.51152 0.23308 0.51152 0.23316 0.51529 0.25267 0.51531 0.25266 0.51483 0.25033 0.51483 0.25034 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 Cl Cl O 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 -0.069765 -0.069855 -0.296122 -0.126000 -0.124944 0.541294 0.540189 -0.709226 -0.709296 -0.355830 -0.355581 -0.342577 -0.341905 -0.227235 -0.227401 -0.245695 -0.245865 -0.228695 -0.228707 0.235986 0.235734 0.230651 0.229619 0.227128 0.230641 0.229676 0.227250 0.265982 0.266082 0.255398 0.255326 0.232035 0.232034 0.234842 0.234832 0.00000 -6.24293518e-03 2.91287350e-01 -1.22344067e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0159 0.7404 -0.0311 0.7412 -109.0721 -126.1637 -125.8055 -0.3157 -9.9535 0.0189 11.2750 -5.8166 -5.4584 -0.3157 -9.9535 0.0189 -1.6264 58.9055 -3.8479 -0.6689 -15.2941 0.2285 -0.1556 40.7211 0.4970 -3.3098 -4873.9856 -1512.9176 -1742.3093 -9.7448 -466.0330 -2.8348 -2.1245 -273.9138 -2.9751 -1030.2321 -1138.0033 -537.8925 -2.1443 -82.0590 -1.5511 0 -1613.5396399 3.194E-9 2.281E-5 8.3826744,-4.3245168,-4.0581576,-0.2347223,-7.4002121,0.0140861 C01 [X(C16H16Cl2O1)] -0.0062429 0.2912873 -0.0122344 @ 0.000005807 0.000003982 -0.000001380 -0.000007116 -0.000009792 -0.000008113 0.000018909 -0.000008745 0.000009075 0.000017739 0.000011878 -0.000013081 -0.000037911 0.000017455 0.000018652 -0.000045283 -0.000046631 0.000022099 0.000044436 -0.000026710 -0.000038933 -0.000018750 0.000046353 -0.000022998 0.000018091 0.000030165 0.000040476 0.000033406 0.000001852 -0.000033417 -0.000013938 -0.000005525 0.000028285 -0.000025214 -0.000020847 -0.000006379 0.000014429 -0.000019717 0.000009205 -0.000024329 0.000053578 0.000067124 0.000016424 0.000050788 -0.000073009 0.000006282 0.000039276 0.000006675 0.000000120 0.000047609 -0.000008303 0.000009080 -0.000055780 -0.000041166 -0.000004782 -0.000029604 0.000026305 -0.000004527 0.000008201 -0.000012767 0.000008949 -0.000002470 0.000011380 -0.000008561 -0.000001387 -0.000003592 0.000000212 -0.000006043 0.000000752 0.000006824 0.000000267 0.000022236 0.000001474 -0.000007764 0.000013785 -0.000001824 -0.000018532 0.000005086 -0.000012084 -0.000017720 -0.000006201 0.000014529 -0.000004059 0.000001849 -0.000017047 0.000007731 0.000008742 0.000005098 -0.000014461 -0.000026010 -0.000000702 -0.000009666 0.000010727 -0.000002342 -0.000014001 0.000000983 0.000000099 0.000008738 0.000001148 0.000002627 -0.000012980 -0.000012174 -0.000000125 0.000004561 0.000002937 279.0765999999998 AuxInfo=1/0/N:8,9,16,17,18,19,12,13,14,15,4,5,6,7,10,11,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:35ClClOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s6;s2s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s4;s5;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000251246 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H16Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.0765999999998 0 1 AuxInfo=1/0/N:8,9,16,17,18,19,12,13,14,15,4,5,6,7,10,11,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:35ClClOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s6;s2s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s4;s5;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16892.inp" -scrdir="/scratch/" chk=000251246-Freq.chk nprocshared=4 mem=3GB #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 000251246 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 35 35 16 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 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 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 (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| 0.000298 0.000091 0.080218 0.029071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.209870e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1642.0007519274 238 544 238 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.0765999999998 AuxInfo=1/0/N:8,9,16,17,18,19,12,13,14,15,4,5,6,7,10,11,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:35ClClOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s6;s2s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s4;s5;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.760793 0.000000 4.544446 4.548931 0.000000 3.170112 4.939918 1.478647 0.000000 4.927411 3.170535 1.478766 2.480924 0.000000 2.819230 5.031644 2.484782 1.531592 3.111436 0.000000 5.016134 2.818681 2.484802 3.112251 1.531758 4.025091 0.000000 3.749713 6.431635 2.406892 1.537900 3.760390 2.537651 4.299674 0.000000 6.419718 3.740341 2.406370 3.759658 1.537831 4.297902 2.538179 4.801299 0.000000 1.838303 5.400660 3.775258 2.586563 4.198068 1.412729 4.832954 3.405763 5.502946 0.000000 5.389666 1.838250 3.777417 4.204344 2.587349 4.839535 1.412679 5.509349 3.402834 5.368255 0.000000 4.121847 5.400948 2.864531 2.559218 3.400238 1.419718 4.680861 3.367977 4.147316 2.413395 5.507215 0.000000 5.378327 4.121312 2.860379 3.392744 2.558660 4.673227 1.419610 4.141200 3.372925 5.493293 2.413192 5.478212 0.000000 2.781962 6.059854 4.927695 3.892455 5.229863 2.478884 5.990275 4.640041 6.387350 1.408249 6.382577 2.822288 6.793685 0.000000 6.045858 2.782449 4.928710 5.234174 3.893141 5.994982 2.478925 6.392084 4.638916 6.380575 1.408337 6.805755 2.822134 7.433142 0.000000 4.633389 6.056041 4.254147 3.866426 4.599419 2.469283 5.862740 4.605499 5.242905 2.795610 6.498161 1.410599 6.778396 2.446304 7.803728 0.000000 6.031161 4.633256 4.250358 4.592605 3.866122 5.855596 2.469240 5.236628 4.610257 6.483926 2.795517 6.778832 1.410540 7.791106 2.446205 8.039455 0.000000 4.104635 6.360496 5.115071 4.390082 5.391842 2.859121 6.432895 5.131756 6.270095 2.428757 6.888155 2.446214 7.351979 1.413010 8.085980 1.414100 8.487774 0.000000 6.339705 4.105013 5.113661 5.390530 4.390392 6.431400 2.859235 6.269316 5.134040 6.879377 2.428876 7.358033 2.446172 8.078893 1.413047 8.493811 1.414066 8.816821 0.000000 2.700497 4.547710 2.122346 1.108748 2.649952 2.167141 2.715124 2.175190 4.116257 2.738048 3.621682 3.414652 2.901314 4.126637 4.464688 4.603580 3.887287 4.888609 4.569782 0.000000 4.531753 2.707497 2.122296 2.649035 1.108804 2.713255 2.167391 4.115699 2.175550 3.612847 2.741619 2.910174 3.412351 4.458364 4.129314 3.895393 4.601989 4.570760 4.889141 2.802050 0.000000 4.548973 6.975670 2.641516 2.180073 4.094291 2.804498 4.920828 1.103894 4.862371 3.833332 6.192870 3.168171 4.852744 4.868388 7.189353 4.349428 6.052598 5.077660 7.123142 3.092535 4.439448 0.000000 3.232540 6.996773 3.383566 2.183408 4.621782 2.778084 5.046238 1.103673 5.787844 3.195435 6.123604 3.769568 4.881760 4.365517 6.918651 4.800820 5.827771 5.049712 6.782661 2.536667 4.816675 1.793833 0.000000 4.412849 6.672657 2.653302 2.179972 3.955136 3.493592 4.211985 1.103658 4.902996 4.356905 5.482478 4.331668 3.697466 5.658655 6.201638 5.634199 4.668268 6.197646 5.849204 2.495245 4.549820 1.793026 1.794473 0.000000 6.965726 4.538440 2.640253 4.093272 2.180038 4.918860 2.805496 4.862154 1.103939 6.187337 3.829730 4.856773 3.175815 7.185182 4.866710 6.056947 4.356475 7.123309 5.080662 4.439889 3.092806 4.895922 5.918439 4.735882 0.000000 6.982343 3.217583 3.383351 4.621670 2.183630 5.045177 2.778730 5.788261 1.103648 6.116642 3.191031 4.889848 3.775979 6.913574 4.363957 5.836388 4.807577 6.784561 5.053227 4.818032 2.537987 5.918878 6.729717 5.883353 1.793778 0.000000 6.662321 4.405235 2.652850 3.953692 2.179792 4.209319 3.493926 4.902091 1.103641 5.476203 4.354833 3.702014 4.335230 6.196823 5.657922 4.673313 5.637858 5.849212 6.199534 4.549555 2.495117 4.735165 5.882053 5.167697 1.792838 1.794549 0.000000 4.975999 5.512046 2.480524 2.720260 3.099589 2.157458 4.538635 3.402463 3.497281 3.399898 5.512023 1.095758 5.274057 3.917900 6.847347 2.186672 6.651380 3.445899 7.335971 3.704945 2.870967 2.992939 4.064081 4.214977 4.107401 4.338225 2.890486 0.000000 5.487516 4.975367 2.473269 3.085581 2.719256 4.525531 2.157372 3.484064 3.409860 5.493874 3.399716 5.268231 1.095729 6.830952 3.917719 6.645240 2.186471 7.324753 3.445744 2.854899 3.700983 4.098149 4.322646 2.878555 3.005146 4.072958 4.220482 4.949829 0.000000 2.885097 6.620321 5.890267 4.760508 6.136351 3.460760 6.739858 5.444244 7.358510 2.174451 6.992177 3.916011 7.515930 1.093863 7.923452 3.444690 8.393031 2.187476 8.579109 4.822270 5.339665 5.761122 5.009453 6.424987 8.165104 7.826911 7.226133 5.011514 7.620595 0.000000 6.610077 2.885588 5.892165 6.143163 4.761191 6.747792 3.460670 7.365719 5.441323 6.994074 2.174343 7.531015 3.915866 7.927619 1.093877 8.409360 3.444742 8.590410 2.187707 5.349066 4.825868 8.171225 7.835355 7.232957 5.757141 5.005152 6.422763 7.639295 5.011342 8.323884 0.000000 5.728582 6.622061 4.879659 4.733585 5.171907 3.456378 6.549229 5.402654 5.530869 3.890804 7.189843 2.174940 7.504361 3.439726 8.544967 1.095213 8.812974 2.179891 9.277010 5.548237 4.498005 4.978097 5.683322 6.398594 6.343676 6.078654 4.780042 2.520843 7.336069 4.353857 9.136498 0.000000 6.593764 5.728439 4.874381 5.161381 4.733074 6.538333 3.456332 5.519980 5.409085 7.171825 3.890700 7.500851 2.174942 8.528232 3.439588 8.808804 1.095202 9.266679 2.179752 4.485319 5.545694 6.335704 6.064249 4.770246 4.987838 5.692315 6.403689 7.338442 2.520670 9.116030 4.353914 9.592548 0.000000 4.954834 7.109332 6.177594 5.485228 6.389720 3.954267 7.438965 6.188665 7.186240 3.421769 7.806487 3.442477 8.408515 2.173005 8.996458 2.185609 9.528918 1.095167 9.795228 5.963925 5.513343 6.083281 6.053749 7.265842 8.078471 7.632043 6.699910 4.358741 8.407471 2.516333 9.427703 2.521019 10.328948 0.000000 7.087660 4.955245 6.175990 6.388010 5.485534 7.437093 3.954371 7.184910 6.191224 7.797204 3.421812 8.414138 3.442536 8.988691 2.172924 9.534568 2.185763 9.794708 1.095158 5.511821 5.964413 8.077834 7.629429 6.699323 6.086654 6.057695 7.268018 8.418252 4.358697 9.415450 2.516498 10.339028 2.521121 10.759302 0.000000 C16H16Cl2O 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 0 279.0765999999998 AuxInfo=1/0/N:8,9,16,17,18,19,12,13,14,15,4,5,6,7,10,11,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3/rA:35ClClOCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s1s6;s2s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s4;s5;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4400685 0.2005905 0.1946994 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= 11935 NPrTT= 59098 LenC2= 10616 LenP2D= 33400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.58D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 233 233 233 233 233 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1613.19603328198 -1613.26716551694 -0.071132234962 -1613.49207809819 -0.224912581248 -1613.49584769406 -0.003769595869 -1613.53849314179 -0.042645447735 -1613.53915139604 -0.000658254245 -1613.53919229064 -0.000040894596 -1613.53921378410 -0.000021493460 -1613.53937075655 -0.000156972452 -1613.53937286534 -0.000002108794 -1613.53937164750 0.000001217838 -1613.53937379558 -0.000002148074 -1613.53937382323 -0.000000027657 -1613.53937382356 -0.000000000328 -1613.53937382355 0.000000000012 -1613.53937382361 -0.000000000056 -1613.53937382 16 1.607308364751e+03 -7.082874106527e+03 2.220025616025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652592 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= 810000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 2.96D+02 6.77D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 6.71D+01 1.18D+00. 105 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 3.98D-01 6.07D-02. 105 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 1.86D-04 1.34D-03. 76 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 3.71D-08 1.86D-05. 5 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 8.66D-12 2.29D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.46D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 504 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.472 42.857 189.239 0.161 -0.033 170.575 310.304 102.908 366.030 0.442 -0.060 336.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3977.800S Fri Feb 9 13:33:34 2018 -100.70453 -100.70448 -18.76697 -9.96963 -9.96957 -9.95890 -9.95886 -9.92934 -9.92927 -9.92259 -9.92253 -9.91988 -9.91979 -9.91632 -9.91621 -9.91526 -9.91511 -9.88852 -9.88838 -9.18352 -9.18348 -7.00904 -7.00900 -6.99570 -6.99566 -6.99535 -6.99531 -0.93740 -0.81351 -0.81095 -0.76105 -0.76020 -0.73165 -0.70317 -0.67847 -0.67281 -0.66515 -0.65142 -0.57888 -0.57702 -0.55642 -0.54745 -0.53385 -0.51846 -0.47518 -0.46128 -0.45607 -0.42865 -0.42547 -0.41503 -0.40535 -0.40164 -0.39912 -0.38520 -0.38455 -0.38057 -0.36570 -0.35760 -0.34394 -0.34136 -0.33882 -0.33082 -0.32215 -0.32103 -0.31889 -0.31460 -0.30650 -0.29109 -0.29033 -0.27333 -0.27194 -0.26414 -0.23751 -0.23224 -0.22376 -0.22261 -0.21696 -0.05368 -0.05007 -0.04878 -0.04682 -0.01963 -0.01895 0.05998 0.08090 0.08530 0.09523 0.10779 0.11103 0.11431 0.11628 0.12083 0.12949 0.13223 0.13779 0.13790 0.14504 0.15322 0.15420 0.16381 0.17189 0.17441 0.17748 0.18643 0.18818 0.19683 0.20646 0.21860 0.21985 0.23286 0.23963 0.24294 0.24732 0.25406 0.25761 0.26623 0.27347 0.27997 0.28303 0.29251 0.29567 0.31170 0.33029 0.33471 0.34251 0.34369 0.35112 0.35491 0.35863 0.35884 0.36118 0.36133 0.37616 0.38228 0.38929 0.39760 0.39944 0.40551 0.40618 0.41311 0.41619 0.43088 0.43687 0.45190 0.45261 0.45895 0.45986 0.46704 0.48131 0.49359 0.52178 0.52326 0.53253 0.53927 0.54084 0.55557 0.58373 0.59503 0.60400 0.61509 0.61627 0.62596 0.62982 0.64772 0.68018 0.68473 0.69269 0.70572 0.73582 0.73654 0.73830 0.76233 0.78667 0.78953 0.82486 0.87565 0.88583 0.89434 0.90931 0.91615 0.92186 0.93393 0.95050 0.99322 0.99761 1.00289 1.00901 1.02782 1.05164 1.09346 1.09383 1.10217 1.10377 1.11526 1.11744 1.13399 1.13603 1.14626 1.15179 1.17834 1.17858 1.23260 1.24848 1.28825 1.30452 1.32899 1.35010 1.39119 1.47198 1.48878 1.75353 5.88407 5.88697 5.91288 5.91315 5.92720 5.93420 8.83396 8.84573 22.28541 22.30645 22.51035 22.52202 22.56484 22.56668 22.59285 22.61793 22.62636 22.64839 22.65848 22.66377 22.68876 22.69051 22.77329 22.77914 41.55648 217.73841 217.75186 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 Cl Cl O 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 -0.069871 -0.069904 -0.296274 -0.125803 -0.124732 0.541263 0.540421 -0.709363 -0.709417 -0.355647 -0.355492 -0.342301 -0.341808 -0.227347 -0.227498 -0.245845 -0.246018 -0.228606 -0.228629 0.235956 0.235697 0.230653 0.229620 0.227151 0.230629 0.229661 0.227259 0.265870 0.265984 0.255390 0.255312 0.232054 0.232043 0.234800 0.234789 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 Cl Cl O C C C C C C C C C C C C C C C C -0.069871 -0.069904 -0.296274 0.110153 0.110965 0.541263 0.540421 -0.021938 -0.021868 -0.355647 -0.355492 -0.076431 -0.075824 0.028043 0.027814 -0.013791 -0.013975 0.006194 0.006160 0.00000 7.44668935e-03 -3.10421146e-03 2.91503100e-01 1.95471834e+02 4.28568180e+01 1.89239431e+02 1.61114286e-01 -3.33121107e-02 1.70574959e+02 -20.8717 -13.1397 -7.6730 0.0018 0.0020 0.0021 12.9146 16.2164 29.0219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4705 16.1745 28.4593 50.8413 86.3881 120.7201 129.0645 140.8023 156.1269 177.8972 191.0671 216.0606 218.6520 250.7469 278.1550 291.7738 327.6665 368.3713 386.0025 395.4680 404.5702 443.5515 459.1548 483.9252 514.7593 550.7564 564.0080 588.9997 615.1267 667.7280 672.2312 732.5539 732.9246 757.5187 762.2357 765.1764 767.3069 822.9409 875.6644 876.3474 930.7385 957.6804 958.5970 993.7792 994.0338 997.1162 1006.6863 1011.4925 1012.0506 1035.6642 1039.9688 1067.5385 1079.0678 1087.8254 1111.5786 1120.7025 1145.1867 1168.4213 1169.1128 1202.6277 1206.7625 1255.4167 1258.7076 1290.5848 1313.9908 1318.0828 1328.6032 1377.3060 1380.5685 1384.8948 1386.2358 1423.3786 1425.2452 1451.5481 1451.9131 1462.8443 1463.0131 1470.2163 1471.5027 1572.5778 1574.1810 1604.2797 1604.3739 2982.8915 2988.1438 2994.1944 2994.4024 3097.4565 3097.8055 3100.4582 3100.6420 3132.7479 3132.9324 3145.3992 3145.6002 3159.0274 3159.1238 3173.8782 3173.9588 6.9169 10.0440 6.8376 3.7308 3.8710 3.8692 4.5444 4.8469 6.2979 4.3765 3.2838 1.0507 1.1416 3.6016 3.9957 5.4634 3.9872 4.3459 10.3927 10.4176 4.3347 3.7739 3.5362 4.3835 3.9305 3.6407 3.8012 4.3733 4.4214 5.9882 5.6299 4.2756 4.3401 2.9287 1.6870 1.2836 2.0234 2.4741 1.3338 1.3398 2.8218 1.3512 1.3577 1.5112 1.3652 1.7047 2.4759 5.9792 5.9711 2.1253 1.9174 1.8534 1.9999 2.4974 2.0197 1.6553 1.9686 1.0669 1.0663 2.0105 1.9949 1.6590 1.7335 1.2062 1.4190 1.4434 1.4199 5.0103 3.0153 1.2401 1.3790 2.1711 2.1333 2.1462 2.0675 1.0737 1.0910 1.1048 1.1038 6.2935 6.1760 7.1448 7.1278 1.0836 1.0846 1.0348 1.0348 1.1008 1.1008 1.1000 1.0999 1.0856 1.0856 1.0902 1.0902 1.0953 1.0953 1.0996 1.0996 0.0006 0.0015 0.0033 0.0057 0.0170 0.0332 0.0446 0.0566 0.0904 0.0816 0.0706 0.0289 0.0322 0.1334 0.1821 0.2740 0.2522 0.3475 0.9123 0.9599 0.4180 0.4374 0.4392 0.6048 0.6136 0.6507 0.7124 0.8939 0.9857 1.5731 1.4989 1.3518 1.3736 0.9902 0.5775 0.4428 0.7019 0.9872 0.6026 0.6062 1.4402 0.7302 0.7351 0.8793 0.7948 0.9986 1.4784 3.6043 3.6034 1.3431 1.2218 1.2445 1.3720 1.7413 1.4704 1.2249 1.5211 0.8582 0.8587 1.7132 1.7116 1.5405 1.6182 1.1837 1.4436 1.4775 1.4767 5.5999 3.3861 1.4013 1.5613 2.5916 2.5532 2.6643 2.5679 1.3537 1.3758 1.4070 1.4081 9.1699 9.0171 10.8343 10.8097 5.6806 5.7058 5.4659 5.4667 6.2228 6.2237 6.2303 6.2303 6.2772 6.2779 6.3549 6.3555 6.4400 6.4402 6.5263 6.5266 0.0807 0.3393 1.1870 0.6903 0.1881 0.8381 0.8643 1.5302 2.5958 1.3021 0.1208 0.3954 0.2964 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