Gaussian 09 GINC-KIMIK2124 CBGUSER 000025475 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 535.2695999999999 0 1 AuxInfo=1/0/N:18,19,21,27,17,12,25,13,11,15,23,22,24,10,20,16,26,14,8,2,6,5,7,4,3,9,1/E:(1,2)(11,12)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;;;s10;s11;s1s10;s2s10;s3s11s14;s11s15;s12;s12;s4s13;s13;s5s19;s6s18;s7s20;s8s21;s9s22s23;s24s25;s17;s18;s19;s21;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26059.inp" -scrdir="/scratch/" chk=000025475.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000025475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 13 13 14 15 17 18 18 19 19 20 21 21 22 23 24 25 27 14 15 16 20 22 23 24 25 26 12 14 15 13 16 17 18 19 20 21 16 17 28 23 29 22 30 24 25 31 26 26 27 27 32 1.7427 1.7316 1.7414 1.7393 1.7306 1.7306 1.7303 1.7211 1.7384 1.447 1.3996 1.3996 1.4519 1.3948 1.3948 1.3948 1.3949 1.3949 1.3947 1.395 1.3949 1.0888 1.3948 1.0887 1.3949 1.0887 1.395 1.3947 1.0886 1.395 1.3949 1.395 1.395 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 13 13 16 10 10 18 11 11 20 1 1 10 2 2 10 3 3 11 11 11 15 12 12 23 12 12 22 4 4 13 13 13 25 5 5 19 6 6 18 7 7 20 8 8 21 9 9 22 24 24 25 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 14 15 15 16 17 17 18 19 19 20 21 21 10 16 16 10 17 17 11 14 14 15 28 28 23 29 29 22 30 30 13 24 24 25 31 31 19 26 26 18 26 26 20 27 27 21 27 27 22 23 23 25 32 32 120.7826 119.8826 119.3348 122.2706 117.7264 120.0029 120.0022 120.0004 119.9974 122.1724 117.8097 120.0179 119.3571 120.3146 120.3282 121.9919 117.6752 120.3329 119.3214 120.6788 119.9998 120.0013 120.145 119.8537 120.0025 119.9107 120.0867 120.0084 119.9056 120.086 119.7968 120.2146 119.9886 119.9983 120.3187 119.683 117.3953 122.6146 119.9901 117.3931 122.6032 120.0037 122.5621 117.4442 119.9936 120.01 119.9899 120.0002 119.997 120.005 119.998 120.0015 120.2121 119.7865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 15 15 12 12 15 15 12 12 14 14 16 16 17 17 13 13 17 17 13 13 16 16 10 10 19 19 10 10 18 18 11 11 21 21 11 11 20 20 1 1 10 10 2 2 10 10 12 12 29 29 12 12 30 30 4 4 13 13 13 13 31 31 5 5 19 19 6 6 18 18 7 7 20 20 8 8 21 21 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 18 19 18 19 1 16 1 16 2 17 2 17 20 21 20 21 3 14 3 14 15 28 15 28 23 29 23 29 22 30 22 30 4 24 4 24 25 31 25 31 3 11 3 11 11 28 11 28 6 26 6 26 5 26 5 26 7 27 7 27 8 27 8 27 9 23 9 23 9 22 9 22 25 32 25 32 24 32 24 32 -90.0038 90.0265 90.0091 -89.9606 -0.0146 179.9994 179.9726 -0.0135 -0.0089 179.996 -179.9962 0.0087 -90.0065 90.005 89.9874 -90.0011 -0.0006 179.9797 -179.9944 -0.0141 -179.9847 -0.0096 0.0094 179.9845 -179.9602 0.0203 0.0095 179.99 179.9696 -0.0226 0.0 -179.9923 0.0177 -179.9751 -179.9941 0.0131 179.9798 -0.0313 -0.0089 179.98 0.0104 -179.9697 179.9963 0.0162 179.998 0.0228 -0.0067 -179.9819 179.9715 -0.0095 -0.009 -179.99 -179.9861 -0.0093 0.0062 179.9829 -0.0078 179.9985 179.985 -0.0087 -179.9817 0.0003 0.0293 -179.9887 -0.0585 179.9848 179.9661 0.0093 0.0634 -179.9798 -179.9567 0.0001 -179.9939 0.0009 0.0001 179.9949 179.9862 -0.0087 0.0042 -179.9907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 102951 LenC2= 15295 LenP2D= 43974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 2.85D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00002 0.00044 0.00923 0.01262 0.01897 0.01928 0.01966 0.01995 0.02109 0.02113 0.02145 0.02150 0.02153 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02158 0.02159 0.02159 0.02160 0.02164 0.02173 0.02202 0.02301 0.03086 0.13047 0.15385 0.15932 0.15991 0.16000 0.16625 0.19055 0.22066 0.22858 0.23435 0.23601 0.23658 0.23864 0.24388 0.24702 0.24842 0.24982 0.24988 0.25000 0.25003 0.25009 0.25015 0.25043 0.25064 0.25485 0.25824 0.27508 0.29647 0.30014 0.31327 0.31523 0.31608 0.32364 0.32472 0.32906 0.34670 0.34942 0.34963 0.34979 0.35040 0.36199 0.37436 0.38105 0.41661 0.42438 0.42466 0.42578 0.43441 0.44383 0.44894 0.46254 0.46293 0.46363 0.46438 0.46464 0.46480 0.46502 0.46620 0.50245 0.52824 0.66958 RFO could not converge Lambda in 999 iterations. 1 0.00000096 0.00000000 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 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 3.41586 3.43199 3.41084 3.41189 3.41744 3.41785 3.41368 3.42978 3.39567 2.83073 2.68587 2.67638 2.83079 2.67878 2.67279 2.67162 2.67193 2.68230 2.67742 2.67064 2.65593 2.06560 2.65920 2.06563 2.65902 2.06567 2.66953 2.65722 2.06578 2.67368 2.67337 2.66434 2.65682 2.06458 2.12259 2.12879 2.03181 2.13717 2.07814 2.06758 2.09792 2.09572 2.08953 2.13089 2.07379 2.07821 2.06790 2.09011 2.12508 2.08652 2.05505 2.14156 2.07972 2.10002 2.10331 2.09689 2.08789 2.09825 2.09018 2.10778 2.08523 2.09019 2.10725 2.08575 2.08557 2.10079 2.09671 2.08787 2.08954 2.10567 2.06206 2.10357 2.11755 2.06197 2.10360 2.11762 2.11362 2.05782 2.11173 2.07973 2.07461 2.12885 2.11125 2.11064 2.06130 2.06290 2.10070 2.11958 -1.72656 1.42090 1.41516 -1.72057 0.02225 -3.13430 -3.11946 0.00717 0.00339 3.13229 -3.13808 -0.00919 -1.34270 1.82572 1.82531 -1.28946 -0.00943 -3.13331 3.10590 -0.01798 3.13228 -0.02842 0.01604 3.13852 -3.13745 0.00579 -0.00171 3.14154 3.13492 -0.00547 -0.00083 -3.14122 -0.00485 -3.12984 3.10985 -0.01514 3.12909 -0.02799 0.01350 3.13961 0.00913 3.13281 -3.11732 0.00636 3.12670 0.00433 -0.00242 -3.12479 -3.13923 0.00262 0.00073 -3.14061 -3.13912 0.00255 0.00129 -3.14023 0.01754 -3.11844 -3.14081 0.00640 3.13736 -0.00315 0.01140 -3.12911 -0.00143 3.14001 3.14008 -0.00166 -0.00083 3.14091 3.14050 -0.00094 -3.13214 0.00610 0.00400 -3.14094 3.13701 -0.00120 -0.00566 3.13932 -0.00008 -0.00004 -0.00006 -0.00006 -0.00005 -0.00005 -0.00006 0.00000 -0.00010 0.00000 0.00006 0.00004 0.00001 0.00005 0.00001 0.00003 0.00004 0.00004 -0.00001 -0.00001 0.00004 0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 0.00005 0.00001 0.00004 0.00004 0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00005 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00002 0.00000 -0.00003 -0.00004 0.00006 -0.00002 0.00003 -0.00004 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00008 -0.00008 -0.00008 -0.00008 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 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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 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 3.41586 3.43199 3.41084 3.41189 3.41744 3.41785 3.41368 3.42978 3.39568 2.83073 2.68587 2.67638 2.83079 2.67878 2.67279 2.67162 2.67193 2.68230 2.67742 2.67064 2.65593 2.06560 2.65920 2.06563 2.65902 2.06567 2.66953 2.65722 2.06578 2.67368 2.67337 2.66434 2.65682 2.06458 2.12259 2.12879 2.03181 2.13717 2.07814 2.06758 2.09792 2.09572 2.08953 2.13089 2.07379 2.07820 2.06790 2.09011 2.12508 2.08652 2.05505 2.14156 2.07973 2.10002 2.10331 2.09689 2.08789 2.09825 2.09018 2.10778 2.08523 2.09019 2.10725 2.08575 2.08557 2.10079 2.09671 2.08787 2.08954 2.10567 2.06206 2.10357 2.11755 2.06197 2.10360 2.11762 2.11362 2.05782 2.11173 2.07973 2.07461 2.12885 2.11125 2.11064 2.06130 2.06290 2.10070 2.11958 -1.72656 1.42090 1.41516 -1.72057 0.02225 -3.13430 -3.11946 0.00717 0.00339 3.13229 -3.13808 -0.00919 -1.34270 1.82572 1.82531 -1.28946 -0.00943 -3.13331 3.10590 -0.01798 3.13228 -0.02842 0.01604 3.13852 -3.13745 0.00579 -0.00171 3.14154 3.13492 -0.00547 -0.00083 -3.14122 -0.00485 -3.12984 3.10985 -0.01514 3.12909 -0.02799 0.01350 3.13961 0.00913 3.13281 -3.11732 0.00636 3.12670 0.00433 -0.00242 -3.12479 -3.13923 0.00262 0.00073 -3.14061 -3.13912 0.00255 0.00129 -3.14023 0.01754 -3.11844 -3.14081 0.00640 3.13736 -0.00315 0.01140 -3.12911 -0.00143 3.14001 3.14008 -0.00166 -0.00083 3.14091 3.14050 -0.00094 -3.13214 0.00610 0.00400 -3.14094 3.13701 -0.00120 -0.00566 3.13932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000025 0.000004 0.000001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.159237e-13 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 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 13 13 14 15 17 18 18 19 19 20 21 21 22 23 24 25 27 14 15 16 20 22 23 24 25 26 12 14 15 13 16 17 18 19 20 21 16 17 28 23 29 22 30 24 25 31 26 26 27 27 32 1.8076 1.8161 1.8049 1.8055 1.8084 1.8086 1.8064 1.815 1.7969 1.498 1.4213 1.4163 1.498 1.4176 1.4144 1.4138 1.4139 1.4194 1.4168 1.4132 1.4055 1.0931 1.4072 1.0931 1.4071 1.0931 1.4127 1.4061 1.0932 1.4149 1.4147 1.4099 1.4059 1.0925 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 13 13 16 10 10 18 11 11 20 1 1 10 2 2 10 3 3 11 11 11 15 12 12 23 12 12 22 4 4 13 13 13 25 5 5 19 6 6 18 7 7 20 8 8 21 9 9 22 24 24 25 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 14 15 15 16 17 17 18 19 19 20 21 21 10 16 16 10 17 17 11 14 14 15 28 28 23 29 29 22 30 30 13 24 24 25 31 31 19 26 26 18 26 26 20 27 27 21 27 27 22 23 23 25 32 32 121.6156 121.9705 116.4139 122.451 119.0686 118.4636 120.202 120.0757 119.7214 122.0909 118.8192 119.0724 118.4821 119.7545 121.7579 119.5485 117.7455 122.7021 119.1594 120.3221 120.5106 120.1427 119.6273 120.2209 119.7583 120.7667 119.4749 119.7589 120.7367 119.5044 119.4941 120.3663 120.1326 119.6263 119.7217 120.646 118.1475 120.5257 121.3268 118.1421 120.5271 121.3307 121.1017 117.9042 120.9933 119.16 118.8661 121.9739 120.9659 120.9305 118.1036 118.1957 120.361 121.443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 15 15 12 12 15 15 12 12 14 14 16 16 17 17 13 13 17 17 13 13 16 16 10 10 19 19 10 10 18 18 11 11 21 21 11 11 20 20 1 1 10 10 2 2 10 10 12 12 29 29 12 12 30 30 4 4 13 13 13 13 31 31 5 5 19 19 6 6 18 18 7 7 20 20 8 8 21 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 18 19 18 19 1 16 1 16 2 17 2 17 20 21 20 21 3 14 3 14 15 28 15 28 23 29 23 29 22 30 22 30 4 24 4 24 25 31 25 31 3 11 3 11 11 28 11 28 6 26 6 26 5 26 5 26 7 27 7 27 8 27 8 27 9 23 9 23 9 22 9 22 25 32 25 32 24 32 24 -98.9245 81.4117 81.0825 -98.5812 1.2747 -179.5823 -178.732 0.411 0.1943 179.4668 -179.799 -0.5264 -76.9308 104.6062 104.5825 -73.8806 -0.5404 -179.5257 177.9552 -1.0302 179.4665 -1.6283 0.919 179.8242 -179.7629 0.3319 -0.0979 179.9969 179.6177 -0.3135 -0.0477 -179.9789 -0.278 -179.3266 178.1812 -0.8673 179.2838 -1.6037 0.7736 179.8862 0.5232 179.4967 -178.6092 0.3643 179.1465 0.2478 -0.1385 -179.0371 -179.8645 0.1502 0.0419 -179.9434 -179.8582 0.1462 0.0738 -179.9218 1.0047 -178.6734 -179.9551 0.3668 179.7576 -0.1804 0.6534 -179.2846 -0.0822 179.9093 179.9133 -0.0952 -0.0474 179.9612 179.9376 -0.0539 -179.4586 0.3495 0.2295 -179.9624 179.7375 -0.0685 -0.3244 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 535.2695999999999 AuxInfo=1/0/N:18,19,21,27,17,12,25,13,11,15,23,22,24,10,20,16,26,14,8,2,6,5,7,4,3,9,1/E:(1,2)(11,12)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;;;s10;s11;s1s10;s2s10;s3s11s14;s11s15;s12;s12;s4s13;s13;s5s19;s6s18;s7s20;s8s21;s9s22s23;s24s25;s17;s18;s19;s21;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.454518 0.000000 3.163092 6.261351 0.000000 5.825073 5.731330 4.049543 0.000000 5.693439 5.727956 8.289569 8.509816 0.000000 5.693450 5.728453 8.289398 10.111474 5.489334 0.000000 8.471777 8.294992 5.833058 3.201828 11.707230 12.847778 0.000000 8.309018 8.138249 5.746288 6.250287 12.709114 11.432355 5.365459 0.000000 6.425702 6.465254 9.378853 10.506777 3.197252 3.197137 13.586750 13.369770 0.000000 2.718002 2.743219 4.032656 4.980918 5.131291 5.131160 7.800595 7.633162 5.975240 0.000000 4.023664 3.988136 2.712365 3.045201 7.644183 7.644342 5.237069 5.135826 8.774301 2.799124 0.000000 3.007207 3.045453 5.203037 6.243608 3.984619 3.984431 9.179619 8.993905 4.528240 1.447001 4.246095 0.000000 5.218534 5.108954 3.036735 2.716998 9.013055 9.013469 4.031253 3.999997 10.224906 4.250249 1.451877 5.697002 0.000000 1.742704 4.030572 2.730779 4.582410 5.874134 5.873922 7.268541 7.113983 6.798965 1.399623 2.416040 2.475022 3.762335 0.000000 4.017961 1.731585 4.531045 4.553504 5.859049 5.859302 7.207468 7.055367 6.781762 1.399604 2.415936 2.463887 3.725075 2.416036 0.000000 2.727093 4.520447 1.741377 3.642772 7.107626 7.107452 6.015750 5.893127 8.173955 2.424177 1.394841 3.752376 2.493201 1.394964 2.789743 0.000000 4.532470 2.680982 4.013166 3.606362 7.095051 7.095338 5.941886 5.822392 8.159567 2.424129 1.394802 3.744978 2.436752 2.789782 1.394862 2.415937 0.000000 3.577347 3.615693 5.936071 7.438530 4.519358 2.676155 10.230798 9.379116 4.016750 2.461240 5.089041 1.394803 6.507596 3.330013 3.317797 4.581409 4.572497 0.000000 3.577482 3.615104 5.936275 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6.692259 2.766069 4.621489 9.860660 10.350654 4.117490 2.523074 5.226849 1.413924 6.694595 3.351382 3.481348 4.643011 4.735776 2.445401 0.000000 6.012082 6.173373 3.515686 1.805493 9.748473 10.425130 2.809842 4.616719 11.345253 5.282120 2.553019 6.748935 1.419412 4.663203 4.765001 3.361960 3.515981 7.742662 7.348100 0.000000 6.205744 5.814092 3.916647 4.107777 10.342944 9.663864 4.623272 2.785379 11.257825 5.199821 2.509493 6.664162 1.416828 4.744656 4.527599 3.517629 3.231617 7.262301 7.659824 2.444696 0.000000 4.502229 4.742890 7.272922 8.067864 1.808430 4.107651 11.255600 11.653467 2.801239 3.812637 6.602853 2.440099 8.081326 4.639081 4.730561 5.985312 6.053136 2.813260 1.407091 8.755158 9.001747 0.000000 4.705556 4.525434 7.403445 8.871077 4.107393 1.808647 11.817003 11.049254 2.800621 3.813657 6.613633 2.440034 8.088305 4.734947 4.637934 6.064228 5.984975 1.407187 2.813214 9.086415 8.668787 2.426705 0.000000 7.302874 7.376307 4.523322 2.798952 11.149860 11.721013 1.806441 4.088143 12.743274 6.653063 3.841389 8.132375 2.454282 6.014623 6.065036 4.663511 4.740926 9.077963 8.758569 1.412655 2.817136 10.165502 10.439966 0.000000 7.453607 7.072678 4.830609 4.606995 11.659345 11.049407 4.069884 1.814961 12.658390 6.579522 3.802184 8.054258 2.440154 6.068456 5.872839 4.766432 4.526006 8.668140 9.010265 2.801762 1.406143 10.367964 10.074539 2.416118 0.000000 5.031284 5.061485 7.915088 9.080628 2.805609 2.805686 12.184557 11.995352 1.796914 4.342513 7.223449 2.844567 8.720776 5.232517 5.229297 6.615483 6.608794 2.460037 2.460051 9.560601 9.473937 1.414852 1.414687 10.955096 10.872204 0.000000 7.957261 7.788534 5.110788 4.118619 12.050517 12.021267 2.763141 2.781092 13.365649 7.227809 4.348829 8.725286 2.851293 6.631054 6.552766 5.259638 5.172250 9.505645 9.522008 2.456552 2.459183 10.916344 10.902331 1.409907 1.405930 11.569059 0.000000 5.709823 2.878485 4.958740 4.201826 8.099035 7.892048 6.106612 5.515418 9.090548 3.459229 2.173436 4.720020 2.706669 3.902327 2.171779 3.426763 1.093068 5.429566 5.562905 3.609916 3.179879 6.830469 6.724224 4.636466 4.303499 7.359225 4.943715 0.000000 4.058246 3.629805 6.055100 7.776386 5.714386 2.871078 10.418452 9.018205 4.965845 2.749539 5.063561 2.185082 6.442335 3.589754 3.359363 4.667203 4.490555 1.093084 3.441862 7.615415 6.799993 3.906243 2.165341 8.880085 8.191300 3.442590 9.150994 5.219179 0.000000 3.616333 4.101188 5.761287 6.003763 2.871514 5.714583 9.235101 10.292966 4.966724 2.746567 5.037804 2.184931 6.426198 3.355274 3.585025 4.478777 4.652581 3.441660 1.093107 6.883344 7.536308 2.165592 3.906227 8.288454 8.823774 3.442867 9.180609 5.462861 4.355466 0.000000 6.087268 5.494360 4.196752 4.968918 10.230092 8.982321 5.716330 2.919747 10.830863 4.968913 2.705565 6.350864 2.176738 4.638840 4.304185 3.609681 3.178892 6.751206 7.486182 3.436630 1.093165 8.761359 8.147423 3.910263 2.176996 9.077315 3.447098 3.167640 6.157944 7.519924 0.000000 8.995482 8.809940 6.057255 4.975648 13.119835 13.080709 2.882639 2.926822 14.457487 8.320067 5.441348 9.817426 3.943811 7.710339 7.626491 6.329218 6.237687 10.587117 10.608445 3.445572 3.451972 12.004431 11.985888 2.176834 2.184673 12.660997 1.092531 5.943707 10.210578 10.249299 4.353094 0.000000 0.2136033 0.0447450 0.0420189 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= 302 302 302 302 302 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 102951 LenC2= 15088 LenP2D= 43182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 3.51D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 299 299 299 299 301 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -4827.28448300027 -4827.27746786553 0.007015134732 -4827.58145131513 -0.303983449592 -4827.59091231469 -0.009460999569 -4827.71356214646 -0.122649831763 -4827.71619147706 -0.002629330600 -4827.71669801713 -0.000506540069 -4827.71674751207 -0.000049494945 -4827.71676235840 -0.000014846326 -4827.71721287793 -0.000450519528 -4827.71721355904 -0.000000681111 -4827.71721268390 0.000000875134 -4827.71721393698 -0.000001253075 -4827.71721395209 -0.000000015110 -4827.71721395352 -0.000000001432 -4827.71721395393 -0.000000000407 -4827.71721395379 0.000000000142 -4827.71721395 17 4.814813178736e+03 -1.906959332568e+04 5.609794411811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1952363822. IVT= 395254 IEndB= 395254 NGot= 4160749568 MDV= 2230379059 LenX= 2230379059 LenY= 2230254714 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= 62128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.42376716e-01 -3.79959741e-01 3.55154303e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.014938212 -0.000075503 -0.024909356 0.019966233 0.000614384 0.031206291 -0.015817077 -0.000209777 -0.026244485 0.015291155 0.028759087 -0.001239291 0.019069153 0.030490340 -0.000167126 0.020050071 -0.029961456 0.000446599 -0.018897830 0.030569140 0.000489002 -0.019647526 -0.037733037 0.001244231 0.031928108 0.000431557 0.000227885 -0.006421896 0.000147292 0.004681176 0.009187228 0.003778482 0.006978176 0.017143279 0.000296118 -0.001485734 -0.010060015 -0.006972628 -0.003237307 -0.008231256 -0.000104330 0.012208197 -0.021397297 -0.000803649 -0.019342671 0.005550710 -0.000176474 0.007326414 0.001052193 -0.000624756 0.008559234 -0.003859095 -0.007799380 0.000206203 -0.004141692 0.007757857 0.000027385 -0.007286540 -0.005985830 0.000712794 -0.000643403 -0.012657429 0.000968874 -0.019490823 -0.012563933 0.000126080 -0.019734461 0.011971486 -0.000137416 0.004059200 -0.020106334 0.000114889 0.013514989 0.027149563 -0.000620229 -0.000259078 0.000038002 -0.000108382 -0.011413217 -0.005500003 0.000429963 -0.002516323 0.000303407 0.002049841 -0.000496071 -0.003560735 -0.000052776 -0.000634346 0.003504481 -0.000120414 0.003113602 -0.002127179 -0.000447382 -0.003916185 0.001151236 0.000109336 0.037733037 0.012850662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -4827.74803662710 -4827.74803740773 -0.000000780634 -4827.74853210249 -0.000494694756 -4827.74853278375 -0.000000681262 -4827.74853219805 0.000000585700 -4827.74853288956 -0.000000691511 -4827.74853289868 -0.000000009120 -4827.74853289869 -0.000000000007 -4827.74853289884 -0.000000000146 -4827.74853289897 -0.000000000138 -4827.74853290 10 4.812738383308e+03 -1.889073839030e+04 5.521527478941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1952363822. IVT= 395254 IEndB= 395254 NGot= 4160749568 MDV= 2230379059 LenX= 2230379059 LenY= 2230254714 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= 62128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.33680 -0.11231 -0.07579 0.58828 1.10574 -0.02798 -0.20241 0.04021 0.41507 -0.76072 -1.77269 2.83691 0.34180 0.82890 0.86738 1.93115 -2.03478 -0.10198 0.00078 -0.01004 -0.02139 0.03824 -0.03836 0.00904 0.00339 0.00224 0.01030 -0.00135 -0.03381 -0.01459 -0.00684 0.00427 -0.07672 -0.03991 -0.00305 -0.00243 -0.00176 -0.01583 0.07170 -0.09169 -0.01275 -0.01508 -0.04861 0.00147 -0.09874 -0.10502 -0.34886 -0.11211 -0.11162 0.03637 -0.01011 0.07527 -0.02221 0.04163 -0.06613 0.10543 0.08182 -0.03768 0.03242 0.01585 0.06308 0.14206 0.07402 0.00177 0.02113 0.08166 -0.01596 0.03943 -0.00311 -0.09011 0.02774 0.00333 -0.02106 -0.07457 -0.01818 -0.02126 0.00733 -0.00157 0.01188 -0.00396 0.00649 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 9 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74385 1.22398 0.97516 1.00930 1.09681 0.92440 1.79826 1.80202 1.78676 0.22730 0.22743 0.22839 0.87049 0.91303 0.72191 0.82831 0.94726 0.63862 0.74385 1.22400 0.97498 1.00964 1.09334 0.92974 1.79893 1.80213 1.78614 0.22731 0.22754 0.22852 0.87794 0.91312 0.71305 0.86111 0.95647 0.63593 0.74385 1.22399 0.97516 1.00922 1.09647 0.92343 1.79796 1.80225 1.78687 0.22733 0.22742 0.22838 0.86676 0.91603 0.72331 0.82231 0.94917 0.64057 0.74385 1.22399 0.97511 1.00930 1.09589 0.92342 1.79912 1.78585 1.80215 0.22724 0.22849 0.22744 0.88134 0.70999 0.91457 0.84900 0.62588 0.94814 0.74385 1.22400 0.97493 1.00977 1.09475 0.92372 1.79945 1.78526 1.80248 0.22726 0.22862 0.22765 0.88482 0.70170 0.91654 0.86896 0.61731 0.96573 0.74385 1.22400 0.97493 1.00978 1.09467 0.92369 1.79869 1.78603 1.80248 0.22733 0.22856 0.22765 0.87502 0.71156 0.91646 0.85571 0.63148 0.96591 0.74385 1.22399 0.97496 1.00974 1.09522 0.92350 1.79604 1.78875 1.80237 0.22764 0.22820 0.22763 0.84055 0.74746 0.91536 0.80577 0.67807 0.96135 0.74384 1.22401 0.97479 1.01005 1.09182 0.92881 1.79904 1.78612 1.80217 0.22741 0.22850 0.22774 0.87816 0.71289 0.91168 0.87736 0.63821 0.96457 0.74385 1.22399 0.97506 1.00950 1.09797 0.91402 1.78035 1.80431 1.80240 0.22902 0.22671 0.22756 0.63909 0.94905 0.91656 0.52189 0.93008 0.95691 1.17432 0.81379 0.74893 0.41315 0.91242 0.80803 0.88766 -0.11019 0.21553 -0.36387 1.17433 0.81382 0.74983 0.43560 0.90141 0.79925 0.90395 -0.13356 0.23129 -0.31288 1.17433 0.81388 0.74941 0.43596 0.88736 0.91997 0.79794 -0.16036 -0.20069 0.24561 1.17433 0.81382 0.75036 0.41836 0.89708 0.90415 0.80253 -0.14846 -0.29321 0.23783 1.17444 0.81377 0.73308 0.75182 0.89066 0.84187 0.81328 0.00841 0.25170 0.00316 1.17447 0.81377 0.73823 0.75062 0.91006 0.83080 0.79923 0.09659 0.25548 -0.03126 1.17442 0.81378 0.73162 0.75238 0.88784 0.84702 0.81676 0.04374 0.24735 0.02251 1.17435 0.81392 0.75098 0.54284 0.90482 0.78098 0.93878 0.07500 0.21807 0.18214 1.17436 0.81395 0.75198 0.54034 0.89635 0.94685 0.77860 0.03468 0.20051 0.21362 1.17436 0.81395 0.75200 0.54143 0.89836 0.94535 0.77790 0.03826 0.19319 0.21210 1.17442 0.81380 0.73279 0.75447 0.89508 0.80788 0.84841 -0.00230 0.03912 0.24449 1.17436 0.81396 0.75149 0.54358 0.90809 0.93270 0.78253 0.04353 0.18845 0.21835 1.17445 0.81392 0.74195 0.66582 0.91236 0.79614 0.83922 -0.03183 -0.11078 0.24300 1.17445 0.81392 0.74197 0.66517 0.90704 0.80118 0.83947 -0.02695 -0.11609 0.24301 1.17444 0.81391 0.74161 0.66260 0.87943 0.83069 0.83831 -0.10699 -0.01867 0.24015 1.17448 0.81398 0.74868 0.64509 0.91575 0.80063 0.82553 -0.03002 -0.04688 0.24422 1.17440 0.81392 0.73302 0.71626 0.78156 0.92324 0.85557 -0.03626 -0.09370 0.23914 1.17435 0.81402 0.75170 0.54194 0.95914 0.87960 0.78587 0.16566 -0.05123 0.20506 0.50826 0.20674 0.50898 0.21399 0.50872 0.21230 0.50867 0.20971 0.50545 0.20495 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C C C C C C C H H H H H 0.036718 -0.003737 0.039523 0.029225 0.003199 0.002224 0.009553 -0.027178 0.051693 0.500228 0.436957 0.336593 0.443203 -0.282195 -0.337999 -0.337397 -0.381899 -0.351247 -0.346901 -0.308167 -0.357034 -0.044245 -0.043167 -0.055486 -0.091444 -0.107142 -0.226122 0.285000 0.277035 0.278983 0.281622 0.289604 0.00000 -1.06892105e+00 -4.21243496e-01 3.93774713e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7169 -1.0707 1.0009 3.0870 -229.6819 -217.9480 -219.5324 2.5501 -3.2127 0.0969 -7.2945 4.4395 2.8550 2.5501 -3.2127 0.0969 -238.8295 -44.3510 42.0186 -8.6086 -16.7866 15.3318 -28.8701 -14.0177 12.6557 -1.0255 -24816.1972 -3445.6009 -2123.7092 97.7046 -115.9771 99.8900 230.0659 -93.5409 230.8389 -4873.5650 -4521.9341 -965.8214 87.6539 -26.5560 34.2704 0 -4827.7485329 5.64E-9 4.157E-5 -5.4232858,3.3006515,2.1226343,1.8959489,-2.3885514,0.0720572 C01 [X(C18H5Cl9)] -1.068921 -0.4212435 0.3937747 @ -0.000046460 0.000007822 0.000070471 0.000007273 -0.000010678 -0.000046411 0.000047581 0.000002934 0.000040568 -0.000018646 -0.000055340 -0.000007384 -0.000025904 -0.000047011 0.000004368 -0.000026008 0.000048205 -0.000001926 0.000034983 -0.000050702 0.000000903 -0.000003568 0.000003176 0.000001831 -0.000097003 -0.000002006 -0.000001761 0.000014872 -0.000001596 0.000021357 0.000030262 0.000001063 0.000062541 -0.000033436 -0.000015884 0.000007358 0.000000939 -0.000060012 0.000008343 0.000027929 0.000057122 -0.000159542 0.000019767 -0.000046513 0.000097483 -0.000044462 0.000002055 -0.000075295 -0.000041358 0.000003641 -0.000008242 0.000011980 -0.000013790 0.000047119 0.000020576 0.000028227 -0.000048852 0.000029613 0.000092201 -0.000011873 0.000046584 0.000015904 -0.000018080 0.000013426 0.000077652 -0.000002617 0.000021745 -0.000074906 0.000001896 -0.000067620 0.000071695 -0.000004607 -0.000034237 -0.000028258 0.000004847 0.000152624 0.000004336 0.000001499 0.000012163 0.000006583 -0.000002179 -0.000006165 -0.000000547 0.000005744 -0.000016510 -0.000008788 0.000021159 -0.000017829 0.000010887 -0.000018730 0.000005714 -0.000012651 0.000009251 -0.000018824 -0.000004819 0.000000761 535.2695999999999 AuxInfo=1/0/N:18,19,21,27,17,12,25,13,11,15,23,22,24,10,20,16,26,14,8,2,6,5,7,4,3,9,1/E:(1,2)(11,12)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;;;s10;s11;s1s10;s2s10;s3s11s14;s11s15;s12;s12;s4s13;s13;s5s19;s6s18;s7s20;s8s21;s9s22s23;s24s25;s17;s18;s19;s21;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000025475 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C18H5Cl9)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 535.2695999999999 0 1 AuxInfo=1/0/N:18,19,21,27,17,12,25,13,11,15,23,22,24,10,20,16,26,14,8,2,6,5,7,4,3,9,1/E:(1,2)(11,12)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;;;s10;s11;s1s10;s2s10;s3s11s14;s11s15;s12;s12;s4s13;s13;s5s19;s6s18;s7s20;s8s21;s9s22s23;s24s25;s17;s18;s19;s21;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26292.inp" -scrdir="/scratch/" chk=000025475-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 000025475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000046 0.124328 0.030528 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.392284e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3728.7240547636 352 776 352 133 133 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 535.2695999999999 AuxInfo=1/0/N:18,19,21,27,17,12,25,13,11,15,23,22,24,10,20,16,26,14,8,2,6,5,7,4,3,9,1/E:(1,2)(11,12)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;;;s10;s11;s1s10;s2s10;s3s11s14;s11s15;s12;s12;s4s13;s13;s5s19;s6s18;s7s20;s8s21;s9s22s23;s24s25;s17;s18;s19;s21;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.575196 0.000000 3.221618 6.416117 0.000000 5.672112 6.208617 3.718181 0.000000 5.672678 6.078708 8.386948 8.773202 0.000000 6.040286 5.684760 8.645623 10.411141 5.604689 0.000000 8.467101 8.734159 5.690404 3.258646 12.025523 13.210964 0.000000 8.746484 8.127884 6.231581 6.421878 13.067807 11.793665 5.529500 0.000000 6.605502 6.632710 9.620040 10.803907 3.258005 3.257036 13.943500 13.746495 0.000000 2.781704 2.800203 4.134392 5.129219 5.282189 5.284001 8.003716 7.848998 6.139426 0.000000 4.119224 4.096292 2.785776 3.118847 7.864538 7.885498 5.360570 5.288005 9.020342 2.881045 0.000000 3.084677 3.120423 5.340621 6.435906 4.091117 4.091181 9.429683 9.258912 4.641480 1.497958 4.378962 0.000000 5.344838 5.266418 3.116476 2.792485 9.282574 9.296673 4.129231 4.108311 10.517621 4.378559 1.497987 5.876418 0.000000 1.807597 4.099631 2.798332 4.521557 5.966966 6.137823 7.326628 7.413325 6.993626 1.421304 2.457821 2.548756 3.846449 0.000000 4.080497 1.816132 4.600597 4.831675 6.131692 5.966820 7.475675 7.103944 6.989777 1.416278 2.443810 2.548793 3.805890 2.411822 0.000000 2.792892 4.611570 1.804937 3.516221 7.232872 7.382629 6.033728 6.203565 8.388980 2.476244 1.417551 3.852492 2.555824 1.413242 2.795982 0.000000 4.616804 2.765910 4.095729 3.919299 7.365876 7.236752 6.225326 5.839162 8.380788 2.476288 1.414379 3.851320 2.510621 2.809349 1.405459 2.433318 0.000000 3.793496 3.557295 6.163848 7.648299 4.621318 2.766267 10.501607 9.659602 4.117158 2.524533 5.240454 1.413760 6.702949 3.484849 3.352202 4.745769 4.646743 0.000000 3.533729 3.834458 6.003886 6.692259 2.766069 4.621489 9.860659 10.350654 4.117490 2.523074 5.226850 1.413923 6.694595 3.351382 3.481348 4.643012 4.735776 2.445401 0.000000 6.012082 6.173373 3.515686 1.805492 9.748473 10.425130 2.809842 4.616718 11.345253 5.282120 2.553019 6.748935 1.419411 4.663203 4.765001 3.361960 3.515981 7.742662 7.348100 0.000000 6.205744 5.814093 3.916647 4.107776 10.342943 9.663864 4.623272 2.785379 11.257826 5.199821 2.509492 6.664163 1.416828 4.744656 4.527599 3.517628 3.231617 7.262300 7.659824 2.444695 0.000000 4.502229 4.742890 7.272922 8.067864 1.808429 4.107650 11.255600 11.653467 2.801239 3.812637 6.602853 2.440099 8.081326 4.639082 4.730561 5.985312 6.053136 2.813260 1.407091 8.755159 9.001747 0.000000 4.705556 4.525434 7.403445 8.871076 4.107392 1.808648 11.817002 11.049253 2.800622 3.813657 6.613633 2.440033 8.088305 4.734947 4.637934 6.064227 5.984974 1.407187 2.813214 9.086414 8.668787 2.426704 0.000000 7.302874 7.376308 4.523321 2.798952 11.149861 11.721013 1.806441 4.088142 12.743274 6.653064 3.841389 8.132376 2.454282 6.014623 6.065036 4.663511 4.740927 9.077963 8.758569 1.412656 2.817136 10.165503 10.439966 0.000000 7.453607 7.072679 4.830609 4.606995 11.659345 11.049407 4.069884 1.814960 12.658391 6.579523 3.802184 8.054258 2.440154 6.068456 5.872839 4.766432 4.526007 8.668140 9.010266 2.801762 1.406143 10.367965 10.074539 2.416117 0.000000 5.031284 5.061485 7.915088 9.080628 2.805609 2.805686 12.184556 11.995351 1.796914 4.342513 7.223449 2.844566 8.720776 5.232517 5.229297 6.615483 6.608794 2.460037 2.460051 9.560601 9.473937 1.414852 1.414687 10.955096 10.872204 0.000000 7.957261 7.788535 5.110787 4.118619 12.050517 12.021267 2.763142 2.781092 13.365650 7.227809 4.348829 8.725286 2.851293 6.631053 6.552765 5.259638 5.172250 9.505644 9.522008 2.456552 2.459183 10.916344 10.902331 1.409906 1.405930 11.569059 0.000000 5.709823 2.878485 4.958740 4.201825 8.099034 7.892049 6.106612 5.515417 9.090548 3.459229 2.173436 4.720021 2.706668 3.902326 2.171779 3.426763 1.093068 5.429566 5.562905 3.609916 3.179879 6.830469 6.724223 4.636466 4.303499 7.359225 4.943715 0.000000 4.058246 3.629805 6.055100 7.776385 5.714386 2.871079 10.418452 9.018205 4.965845 2.749539 5.063561 2.185082 6.442335 3.589753 3.359363 4.667203 4.490554 1.093084 3.441862 7.615414 6.799992 3.906243 2.165341 8.880084 8.191300 3.442591 9.150993 5.219179 0.000000 3.616334 4.101188 5.761287 6.003762 2.871514 5.714584 9.235100 10.292966 4.966724 2.746567 5.037804 2.184931 6.426198 3.355275 3.585025 4.478777 4.652581 3.441660 1.093107 6.883344 7.536308 2.165592 3.906227 8.288455 8.823775 3.442868 9.180609 5.462861 4.355467 0.000000 6.087268 5.494360 4.196752 4.968917 10.230092 8.982321 5.716330 2.919747 10.830863 4.968913 2.705565 6.350864 2.176738 4.638840 4.304184 3.609680 3.178892 6.751205 7.486182 3.436629 1.093165 8.761359 8.147423 3.910262 2.176996 9.077314 3.447098 3.167640 6.157944 7.519924 0.000000 8.995482 8.809940 6.057255 4.975648 13.119835 13.080709 2.882639 2.926822 14.457488 8.320068 5.441348 9.817426 3.943812 7.710339 7.626491 6.329218 6.237687 10.587117 10.608445 3.445572 3.451972 12.004432 11.985888 2.176834 2.184672 12.660997 1.092531 5.943707 10.210577 10.249299 4.353094 0.000000 C18H5Cl9 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 0 535.2695999999999 AuxInfo=1/0/N:18,19,21,27,17,12,25,13,11,15,23,22,24,10,20,16,26,14,8,2,6,5,7,4,3,9,1/E:(1,2)(11,12)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:32ClClClClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;;;s10;s11;s1s10;s2s10;s3s11s14;s11s15;s12;s12;s4s13;s13;s5s19;s6s18;s7s20;s8s21;s9s22s23;s24s25;s17;s18;s19;s21;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2136033 0.0447450 0.0420189 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= 21736 NPrTT= 102951 LenC2= 15088 LenP2D= 43182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 3.51D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 299 299 299 299 299 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -4827.38625499788 -4827.36782340758 0.018431590308 -4827.59787045254 -0.230047044963 -4827.63933025903 -0.041459806489 -4827.74418968087 -0.104859421845 -4827.74713341511 -0.002943734242 -4827.74788031087 -0.000746895756 -4827.74794097065 -0.000060659779 -4827.74796068816 -0.000019717507 -4827.74852823513 -0.000567546975 -4827.74854816414 -0.000019929010 -4827.74854607838 0.000002085757 -4827.74854850873 -0.000002430343 -4827.74854853226 -0.000000023536 -4827.74854853327 -0.000000001004 -4827.74854853371 -0.000000000440 -4827.74854853371 -0.000000000007 -4827.74854853 17 4.812738385438e+03 -1.889073871614e+04 5.521527727403e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 395110 IEndB= 395110 NGot= 402653184 MDV= 402398971 LenX= 402398971 LenY= 402274626 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652508 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= 590000000 NMat= 99 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= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.94D-14 1.01D-09 XBig12= 7.17D+02 8.16D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.94D-14 1.01D-09 XBig12= 1.07D+02 1.19D+00. 96 vectors produced by pass 2 Test12= 2.94D-14 1.01D-09 XBig12= 9.56D-01 1.20D-01. 96 vectors produced by pass 3 Test12= 2.94D-14 1.01D-09 XBig12= 3.03D-03 4.45D-03. 96 vectors produced by pass 4 Test12= 2.94D-14 1.01D-09 XBig12= 2.24D-06 1.04D-04. 47 vectors produced by pass 5 Test12= 2.94D-14 1.01D-09 XBig12= 7.20D-10 1.97D-06. 3 vectors produced by pass 6 Test12= 2.94D-14 1.01D-09 XBig12= 2.37D-13 3.72D-08. 2 vectors produced by pass 7 Test12= 2.94D-14 1.01D-09 XBig12= 8.24D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 532 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 420.379 -6.864 278.537 -6.481 4.627 183.983 659.426 -10.699 563.217 -14.100 4.024 348.243 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5968.600S 2017-04-29T10:30:35.000+02:00 -100.73695 -100.73587 -100.73471 -100.73412 -100.73399 -100.73115 -100.73066 -100.72819 -100.72788 -10.01391 -10.01073 -10.00971 -10.00843 -10.00774 -10.00590 -10.00358 -10.00288 -10.00275 -9.98010 -9.97930 -9.97803 -9.96700 -9.96146 -9.95988 -9.95783 -9.95151 -9.95125 -9.21580 -9.21474 -9.21357 -9.21301 -9.21286 -9.21010 -9.20946 -9.20709 -9.20677 -7.04207 -7.04101 -7.03981 -7.03915 -7.03903 -7.03612 -7.03594 -7.03334 -7.03303 -7.02788 -7.02686 -7.02672 -7.02589 -7.02553 -7.02508 -7.02478 -7.02477 -7.02438 -7.02408 -7.02202 -7.02160 -7.02140 -7.02043 -7.01901 -7.01870 -7.01833 -7.01801 -0.87861 -0.86809 -0.86326 -0.83210 -0.82713 -0.81840 -0.81725 -0.80457 -0.79813 -0.78600 -0.78097 -0.77283 -0.74253 -0.71825 -0.69703 -0.69374 -0.68984 -0.68247 -0.63058 -0.58692 -0.58407 -0.58105 -0.57376 -0.55547 -0.50456 -0.49770 -0.49536 -0.48429 -0.47986 -0.47645 -0.45315 -0.43636 -0.43386 -0.42527 -0.42392 -0.42268 -0.41834 -0.40641 -0.40530 -0.40479 -0.40029 -0.37859 -0.37710 -0.37463 -0.36685 -0.36534 -0.35350 -0.34862 -0.33662 -0.32686 -0.32544 -0.32047 -0.30999 -0.30723 -0.30468 -0.30177 -0.29859 -0.29557 -0.29491 -0.29425 -0.29375 -0.28608 -0.28377 -0.27465 -0.26555 -0.25959 -0.24692 -0.24489 -0.24379 -0.24301 -0.10062 -0.09200 -0.08612 -0.08255 -0.08120 -0.07832 -0.07644 -0.07535 -0.06653 -0.04061 -0.03823 -0.01255 -0.00230 -0.00117 0.00165 0.04490 0.05073 0.05376 0.08351 0.09939 0.11040 0.12105 0.12458 0.13185 0.14262 0.15169 0.16506 0.17194 0.17289 0.17515 0.18346 0.19277 0.21190 0.22725 0.23194 0.23547 0.24397 0.24999 0.25305 0.26154 0.27501 0.28193 0.28768 0.28899 0.29288 0.30229 0.30717 0.31139 0.31659 0.31800 0.32342 0.32881 0.33785 0.33970 0.34248 0.34926 0.34996 0.35285 0.35632 0.35852 0.36035 0.36529 0.36971 0.37498 0.38341 0.38599 0.38932 0.39996 0.40431 0.40664 0.40728 0.42714 0.44412 0.45180 0.45869 0.47051 0.47803 0.48159 0.48647 0.48927 0.49957 0.50531 0.50720 0.51082 0.51206 0.52338 0.53691 0.54655 0.56342 0.56881 0.57965 0.58949 0.60531 0.60635 0.61387 0.62128 0.62683 0.63484 0.63717 0.64262 0.65461 0.65768 0.66307 0.67142 0.67959 0.68302 0.68986 0.69079 0.69601 0.70628 0.71497 0.71765 0.72315 0.73246 0.73839 0.75936 0.76460 0.76726 0.77373 0.79523 0.80015 0.82472 0.84299 0.85430 0.85941 0.86893 0.88812 0.89835 0.90432 0.91618 0.92502 0.92914 0.93541 0.95339 0.96589 0.97436 0.99781 1.00949 1.01362 1.03245 1.04528 1.11030 1.11451 1.13117 1.14181 1.14667 1.15677 1.19296 1.20510 1.22791 1.24413 1.26547 1.30746 1.35971 1.37666 1.39981 5.82231 5.82883 5.83187 5.83874 5.84351 5.85021 5.85585 5.85713 5.86018 5.86371 5.86655 5.87002 5.87526 5.87820 5.88081 5.88265 5.88533 5.88592 5.88951 5.89207 5.89627 5.89743 5.90334 5.91158 5.94707 5.96113 5.97677 8.68210 8.71991 8.74175 8.81223 8.82991 8.83923 8.89497 8.91991 8.95057 22.17749 22.32032 22.39581 22.47471 22.51284 22.52023 22.53289 22.55358 22.60756 22.61992 22.62814 22.64148 22.64416 22.64788 22.65418 22.74435 22.75421 22.76595 217.57163 217.61660 217.64186 217.71895 217.73834 217.74923 217.81108 217.83586 217.87139 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C C C C C C C H H H H H 0.036710 -0.003720 0.039518 0.029264 0.003217 0.002257 0.009572 -0.027156 0.051655 0.500177 0.436896 0.336654 0.443302 -0.282178 -0.338017 -0.337369 -0.381771 -0.351297 -0.346810 -0.308292 -0.357047 -0.044303 -0.043203 -0.055505 -0.091480 -0.107154 -0.226112 0.284970 0.277042 0.278957 0.281621 0.289601 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C C C C C C C 0.036710 -0.003720 0.039518 0.029264 0.003217 0.002257 0.009572 -0.027156 0.051655 0.500177 0.436896 0.336654 0.443302 -0.282178 -0.338017 -0.337369 -0.096802 -0.074255 -0.067853 -0.308292 -0.075426 -0.044303 -0.043203 -0.055505 -0.091480 -0.107154 0.063490 0.00000 -1.05888169e+00 5.36033122e-01 -2.58333652e-01 4.20379429e+02 -6.86414257e+00 2.78536994e+02 -6.48074621e+00 4.62686767e+00 1.83982893e+02 -2.0506 -0.0020 -0.0011 0.0014 1.5678 2.7762 5.9171 14.8001 16.2858 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.0755 14.7778 16.2605 27.5537 46.5801 49.6416 74.7371 75.9990 83.9568 98.3642 113.7915 147.1350 154.1919 179.1777 186.7806 191.5997 195.4349 197.1658 201.4092 205.2892 216.9775 219.6156 272.8591 288.7020 310.3731 313.2545 319.9477 327.6875 333.0697 347.8990 389.8130 427.9088 434.0207 471.7821 473.8743 510.6441 512.1610 522.9260 532.7946 541.8932 557.3654 569.6242 601.8809 645.9340 675.0556 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