Gaussian 09 GINC-KIMIK2025 CBGUSER 000287138 EM64L-G09RevD.01 15-Apr-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 359.02456099999984 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,13,14,11,12,10,8,15,9,1,7,6,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:11.3,12.3,13.3,16.1,17.1,21.4/rA:47BrP4OOOO1O1C3CC3CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s2s5;s1;s8;s3;s4;s11;s12;s5s7s9;s9;s9;s10;s10;s13;s14;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29689.inp" -scrdir="/scratch/" chk=000287138.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 000287138 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 79 31 16 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 78.9183361 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 2 3 4 5 5 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 3 4 6 8 11 12 8 15 15 10 15 16 17 18 19 13 22 23 14 24 25 20 26 27 21 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 2.0067 1.6476 1.6629 1.4807 1.8298 1.4559 1.4594 1.3991 1.3864 1.2022 1.3413 1.5359 1.5127 1.5165 1.4901 1.4913 1.5299 1.1061 1.1077 1.5293 1.1062 1.1089 1.5231 1.1098 1.1088 1.5247 1.1187 1.1075 1.1125 1.0997 1.097 1.11 1.1021 1.0978 1.1008 1.1091 1.0957 1.1081 1.1007 1.0994 1.0964 1.0962 1.0973 1.0961 1.1015 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 3 4 4 6 2 2 8 2 2 5 1 1 1 15 15 16 8 8 18 3 3 3 13 13 22 4 4 4 14 14 24 11 11 11 20 20 26 12 12 12 21 21 28 5 5 7 9 9 9 30 30 31 9 9 9 33 33 34 10 10 10 36 36 37 10 10 10 39 39 40 13 13 13 42 42 43 14 14 14 45 45 46 2 2 2 2 2 2 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 4 6 8 6 8 8 11 12 15 5 10 10 15 16 17 16 17 17 18 19 19 13 22 23 22 23 23 14 24 25 24 25 25 20 26 27 26 27 27 21 28 29 28 29 29 7 9 9 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 103.2144 110.8095 107.901 116.0695 100.1608 117.2887 117.1999 114.7356 119.0755 100.725 131.613 127.6602 103.7914 108.7322 109.2359 113.4692 108.2849 112.8851 121.4135 121.498 117.0882 103.0016 107.9325 111.0595 112.3013 112.0544 110.222 103.7133 108.1195 110.3886 112.6027 111.8988 109.8956 111.2227 109.2358 109.4594 110.8877 110.8457 104.9944 112.2859 108.7643 109.4928 109.3566 110.5396 106.2021 123.2647 108.8424 127.8865 110.1334 112.2875 112.1345 106.549 107.8324 107.6429 110.5075 112.2593 112.092 107.0671 107.4148 107.2314 111.9955 109.8957 113.5222 105.7085 107.7362 107.5939 113.7924 111.0978 111.9941 106.4641 105.7967 107.2668 111.8946 111.9112 110.8483 107.6831 107.1293 107.1186 111.9371 110.4805 111.5352 107.4819 107.4006 107.8069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 4 6 8 3 6 8 3 3 4 4 6 6 2 2 2 2 2 2 15 15 8 8 2 2 5 5 1 1 16 16 17 17 1 1 1 15 15 15 17 17 17 1 1 1 15 15 15 16 16 16 8 8 8 19 19 19 8 8 8 18 18 18 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 12 12 12 28 28 28 29 29 29 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 3 3 4 4 4 8 8 8 8 8 8 11 11 11 12 12 12 8 8 15 15 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 11 11 11 12 12 12 5 10 5 10 5 10 13 22 23 14 24 25 2 10 7 9 18 19 18 19 5 7 5 7 5 7 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 39 40 41 39 40 41 20 26 27 20 26 27 20 26 27 21 28 29 21 28 29 21 28 29 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 -52.1143 -177.0151 53.3285 -100.4051 21.0034 148.3197 -81.1306 98.3969 26.4438 -154.0288 152.9444 -27.5281 -164.8759 76.1725 -44.753 -164.224 76.0331 -44.2064 -113.5766 66.8697 -14.0886 165.0537 176.9409 -3.2658 -3.6456 176.1476 107.1362 -73.7725 -10.7084 168.3829 -136.8629 42.2284 -177.1552 -58.5918 62.763 -62.2161 56.3473 177.7021 61.4622 -179.9743 -58.6196 178.9742 59.5236 -61.2455 66.5657 -52.8849 -173.6541 -59.9289 -179.3795 59.8513 42.1845 -74.9911 164.4704 -137.6175 105.2069 -15.3316 26.0948 -94.0443 146.0247 -154.1034 85.7575 -34.1735 -176.7959 -54.0716 60.3791 -60.9311 61.7932 176.244 63.7681 -173.5077 -59.0569 -80.5092 40.6588 156.3083 36.1286 157.2965 -87.054 160.5054 -78.3266 37.3229 -60.1758 60.7885 -179.6949 178.0563 -60.9795 58.5371 61.8483 -177.1875 -57.6709 -61.7656 57.9788 177.8685 177.4071 -62.8486 57.0411 60.8272 -179.4284 -59.5387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 282 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 47 47 47 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= 16471 NPrTT= 80303 LenC2= 15044 LenP2D= 45948. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 271 RedAO= T EigKep= 1.26D-03 NBF= 271 NBsUse= 271 1.00D-06 EigRej= -1.00D+00 NBFU= 271 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00235 0.00289 0.00303 0.00386 0.00460 0.00469 0.00547 0.00578 0.00595 0.00761 0.01118 0.01484 0.01566 0.01964 0.02250 0.02528 0.03080 0.03576 0.03702 0.04062 0.04817 0.04891 0.04941 0.05404 0.05479 0.05521 0.05557 0.05600 0.05621 0.05634 0.05679 0.05745 0.05871 0.05921 0.06166 0.06182 0.06956 0.07119 0.07164 0.07508 0.07647 0.08164 0.08500 0.08996 0.09094 0.11077 0.11418 0.12027 0.12059 0.12599 0.13387 0.13532 0.13757 0.14892 0.15692 0.15730 0.15931 0.15978 0.15992 0.15998 0.15999 0.16003 0.16012 0.16021 0.16023 0.16035 0.16049 0.16073 0.16127 0.16144 0.16391 0.16644 0.19142 0.19879 0.20265 0.21167 0.21931 0.22150 0.22516 0.23158 0.23950 0.24595 0.25006 0.25031 0.25306 0.27005 0.27115 0.28987 0.29502 0.29736 0.30261 0.30736 0.31117 0.31211 0.31834 0.32187 0.32371 0.32610 0.32628 0.32713 0.32722 0.32802 0.32819 0.32960 0.32986 0.33015 0.33093 0.33441 0.33499 0.33551 0.33585 0.33716 0.33769 0.33867 0.33940 0.33985 0.34020 0.34088 0.34136 0.34151 0.34253 0.34543 0.34960 0.36553 0.39203 0.39863 0.41964 0.42168 0.47431 0.49709 0.54856 0.61591 0.71152 1.03479 RFO step: Lambda=-1.61985119D-08. 1 2 3 0.00300997 0.00000511 0.00000000 0.00000191 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.95405 3.28850 3.29590 3.00897 3.50788 2.81253 2.83002 2.71624 2.67559 2.34776 2.57362 2.90403 2.89678 2.89444 2.86626 2.86070 2.89191 2.09385 2.09482 2.89468 2.09001 2.09174 2.92072 2.08936 2.08923 2.91415 2.08963 2.09667 2.09329 2.07766 2.08373 2.09278 2.07953 2.08258 2.08316 2.09248 2.08672 2.08115 2.09215 2.09180 2.09050 2.09097 2.08684 2.09151 2.08634 2.08776 1.83451 1.90859 1.88014 2.00829 1.73620 2.07542 2.10162 2.04671 2.06605 1.93738 2.21146 2.13332 1.80209 1.87425 1.86376 1.98743 1.93442 1.98675 2.10009 2.15182 2.03118 1.86027 1.90719 1.91093 1.94403 1.94206 1.89877 1.90049 1.85676 1.90656 1.94568 1.93714 1.91512 1.94301 1.89931 1.89909 1.92763 1.92672 1.86612 1.98165 1.89855 1.87267 1.92379 1.91641 1.86662 2.15890 1.93133 2.19295 1.89894 1.94861 1.91856 1.88757 1.90160 1.90776 1.90307 1.94645 1.92240 1.88427 1.89656 1.91005 1.96661 1.90910 1.92449 1.87881 1.90369 1.87857 1.98187 1.91313 1.90647 1.90318 1.89270 1.86265 1.94397 1.94388 1.93220 1.88217 1.87956 1.87930 1.94096 1.92438 1.93753 1.88901 1.88416 1.88601 -0.95269 -3.11783 0.88666 -1.60181 0.49865 2.73719 -1.26018 1.83325 0.64776 -2.54200 2.84084 -0.34892 3.08840 0.98566 -1.09235 -2.25176 1.93241 -0.13365 -1.84258 1.34466 -0.11787 3.02075 3.13811 0.01148 -0.05665 3.09991 1.39420 -1.75044 -0.63212 2.50643 -2.89896 0.23959 -3.05322 -0.97131 1.14895 -1.06954 1.01237 3.13263 1.17085 -3.03042 -0.91016 -3.13030 1.07373 -1.05062 1.20204 -0.87712 -3.00148 -1.06516 3.13887 1.01451 0.42722 -1.66179 2.55877 -2.72833 1.46584 -0.59678 0.09822 -2.03498 2.21307 -3.02895 1.12104 -0.91411 3.13754 -1.01713 1.01032 -1.06675 1.06176 3.08921 1.05522 -3.09945 -1.07200 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0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00007 -0.00003 -0.00003 -0.00080 -0.00080 -0.00078 -0.00010 -0.00015 -0.00014 -0.00018 -0.00012 -0.00017 0.00044 0.00046 0.00045 0.00111 0.00111 0.00119 0.00018 0.00023 -0.00003 0.00006 0.00018 0.00006 0.00013 0.00001 -0.00028 -0.00019 -0.00028 -0.00019 -0.00028 -0.00019 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 0.00003 0.00002 0.00003 -0.00068 -0.00075 -0.00070 -0.00057 -0.00064 -0.00058 0.00013 0.00015 0.00015 0.00002 0.00003 0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00024 0.00021 0.00020 0.00016 0.00012 0.00012 0.00013 0.00009 0.00009 0.00005 0.00005 0.00006 0.00005 0.00006 0.00006 0.00005 0.00006 0.00006 -0.00049 -0.00049 -0.00052 -0.00045 -0.00045 -0.00048 -0.00046 -0.00047 -0.00050 -0.00009 0.00000 0.00019 -0.00003 0.00008 0.00007 -0.00003 -0.00005 0.00000 0.00001 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-0.00009 -0.00009 -0.00053 -0.00042 -0.00052 -0.00222 -0.00228 -0.00213 -0.00069 -0.00073 -0.00084 -0.00088 -0.00076 -0.00080 0.00221 0.00230 0.00229 0.00373 0.00368 0.00387 0.00077 0.00081 -0.00006 -0.00012 -0.00002 0.00000 -0.00006 -0.00004 -0.00054 -0.00060 -0.00060 -0.00066 -0.00049 -0.00055 0.00018 0.00012 0.00014 0.00027 0.00021 0.00022 0.00017 0.00011 0.00013 0.00013 0.00010 0.00012 0.00000 -0.00003 -0.00002 0.00018 0.00015 0.00017 -0.00112 -0.00126 -0.00117 -0.00114 -0.00128 -0.00119 0.00012 0.00015 0.00009 0.00014 0.00017 0.00012 0.00021 0.00019 0.00021 0.00009 0.00006 0.00009 0.00011 0.00008 0.00011 -0.00015 -0.00027 -0.00040 -0.00037 -0.00048 -0.00062 -0.00048 -0.00060 -0.00073 0.00010 0.00010 0.00011 0.00012 0.00012 0.00013 0.00013 0.00012 0.00013 -0.00054 -0.00042 -0.00051 -0.00038 -0.00025 -0.00034 -0.00028 -0.00015 -0.00025 3.95396 3.28850 3.29609 3.00894 3.50797 2.81260 2.82998 2.71618 2.67559 2.34776 2.57361 2.90402 2.89681 2.89445 2.86624 2.86073 2.89191 2.09385 2.09482 2.89470 2.09002 2.09171 2.92074 2.08935 2.08923 2.91410 2.08967 2.09665 2.09328 2.07767 2.08373 2.09277 2.07953 2.08258 2.08314 2.09248 2.08674 2.08116 2.09215 2.09179 2.09050 2.09096 2.08684 2.09151 2.08633 2.08779 1.83435 1.90865 1.88007 2.00825 1.73629 2.07551 2.10154 2.04666 2.06606 1.93748 2.21137 2.13330 1.80219 1.87430 1.86374 1.98729 1.93445 1.98673 2.10014 2.15179 2.03117 1.86029 1.90710 1.91100 1.94399 1.94209 1.89879 1.90080 1.85639 1.90673 1.94575 1.93701 1.91506 1.94300 1.89930 1.89912 1.92762 1.92670 1.86613 1.98173 1.89841 1.87278 1.92374 1.91651 1.86652 2.15889 1.93133 2.19297 1.89890 1.94860 1.91856 1.88755 1.90165 1.90778 1.90308 1.94647 1.92239 1.88428 1.89654 1.91004 1.96665 1.90912 1.92446 1.87889 1.90366 1.87851 1.98187 1.91316 1.90648 1.90314 1.89268 1.86268 1.94395 1.94389 1.93219 1.88217 1.87957 1.87931 1.94108 1.92438 1.93754 1.88904 1.88407 1.88592 -0.95322 -3.11825 0.88614 -1.60404 0.49637 2.73506 -1.26087 1.83252 0.64692 -2.54288 2.84007 -0.34973 3.09061 0.98797 -1.09005 -2.24803 1.93610 -0.12978 -1.84181 1.34547 -0.11792 3.02064 3.13809 0.01148 -0.05671 3.09987 1.39365 -1.75104 -0.63273 2.50576 -2.89944 0.23905 -3.05304 -0.97119 1.14909 -1.06928 1.01258 3.13285 1.17102 -3.03031 -0.91003 -3.13016 1.07384 -1.05051 1.20203 -0.87715 -3.00150 -1.06498 3.13902 1.01468 0.42610 -1.66305 2.55761 -2.72948 1.46456 -0.59797 0.09834 -2.03483 2.21316 -3.02881 1.12120 -0.91399 3.13775 -1.01695 1.01053 -1.06666 1.06182 3.08930 1.05533 -3.09937 -1.07189 -1.07541 1.07336 3.08673 0.96758 3.11635 -1.15347 3.10811 -1.02631 0.98706 -1.05378 1.04820 3.13862 3.11741 -1.06379 1.02663 1.05736 -3.12384 -1.03343 -1.03832 1.05731 -3.13646 3.11006 -1.07750 1.01192 1.05813 -3.12944 -1.04001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.014329 0.003010 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.263448e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 2 3 4 5 5 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 3 4 6 8 11 12 8 15 15 10 15 16 17 18 19 13 22 23 14 24 25 20 26 27 21 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 2.0924 1.7402 1.7441 1.5923 1.8563 1.4883 1.4976 1.4374 1.4159 1.2424 1.3619 1.5367 1.5329 1.5317 1.5168 1.5138 1.5303 1.108 1.1085 1.5318 1.106 1.1069 1.5456 1.1056 1.1056 1.5421 1.1058 1.1095 1.1077 1.0995 1.1027 1.1075 1.1004 1.1021 1.1024 1.1073 1.1042 1.1013 1.1071 1.1069 1.1062 1.1065 1.1043 1.1068 1.104 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 3 4 4 6 2 2 8 2 2 5 1 1 1 15 15 16 8 8 18 3 3 3 13 13 22 4 4 4 14 14 24 11 11 11 20 20 26 12 12 12 21 21 28 5 5 7 9 9 9 30 30 31 9 9 9 33 33 34 10 10 10 36 36 37 10 10 10 39 39 40 13 13 13 42 42 43 14 14 14 45 45 46 2 2 2 2 2 2 3 4 5 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 4 6 8 6 8 8 11 12 15 5 10 10 15 16 17 16 17 17 18 19 19 13 22 23 22 23 23 14 24 25 24 25 25 20 26 27 26 27 27 21 28 29 28 29 29 7 9 9 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 105.1094 109.3543 107.7244 115.0664 99.4769 118.9129 120.4139 117.268 118.3758 111.0036 126.7073 122.2303 103.2521 107.3866 106.7853 113.8715 110.8339 113.8325 120.3263 123.2905 116.378 106.5858 109.2741 109.4884 111.3849 111.2718 108.7915 108.8899 106.3845 109.2377 111.4792 110.9898 109.7283 111.3261 108.8224 108.8101 110.445 110.3927 106.9209 113.5404 108.779 107.2961 110.2251 109.8024 106.9497 123.696 110.6572 125.6466 108.8012 111.6474 109.9253 108.1499 108.9534 109.3066 109.0377 111.5236 110.1453 107.9606 108.6649 109.4379 112.6787 109.3832 110.2654 107.6478 109.0736 107.6343 113.553 109.6143 109.2329 109.0439 108.4437 106.722 111.381 111.3763 110.7072 107.8403 107.6909 107.6759 111.2088 110.2587 111.0122 108.232 107.9547 108.0603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 4 6 8 3 6 8 3 3 4 4 6 6 2 2 2 2 2 2 15 15 8 8 2 2 5 5 1 1 16 16 17 17 1 1 1 15 15 15 17 17 17 1 1 1 15 15 15 16 16 16 8 8 8 19 19 19 8 8 8 18 18 18 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 11 11 11 26 26 26 27 27 27 12 12 12 28 28 28 29 29 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 3 3 4 4 4 8 8 8 8 8 8 11 11 11 12 12 12 8 8 15 15 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 11 11 11 12 12 12 5 10 5 10 5 10 13 22 23 14 24 25 2 10 7 9 18 19 18 19 5 7 5 7 5 7 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 39 40 41 39 40 41 20 26 27 20 26 27 20 26 27 21 28 29 21 28 29 21 28 29 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 -54.5852 -178.6385 50.8018 -91.7772 28.5708 156.8292 -72.2029 105.0374 37.1138 -145.6458 162.7679 -19.9917 176.9521 56.4743 -62.5868 -129.0163 110.719 -7.6575 -105.5722 77.0431 -6.7532 173.0765 179.8002 0.6577 -3.2456 177.6119 79.8816 -100.2928 -36.218 143.6077 -166.0979 13.7277 -174.9367 -55.6519 65.83 -61.2802 58.0046 179.4865 67.0849 -173.6302 -52.1484 -179.3528 61.5203 -60.1964 68.8716 -50.2553 -171.972 -61.0291 179.8441 58.1273 24.4781 -95.2135 146.6069 -156.322 83.9865 -34.1931 5.6276 -116.5956 126.7994 -173.5463 64.2306 -52.3744 179.7679 -58.2774 57.8871 -61.1202 60.8345 176.999 60.4599 -177.5855 -61.421 -61.6077 61.5143 176.8794 55.4594 178.5814 -66.0534 178.1091 -58.7689 56.5962 -60.3832 60.0517 179.8232 178.6075 -60.9576 58.8139 60.575 -178.9901 -59.2186 -59.4599 60.6031 -179.6763 178.2151 -61.7219 57.9987 60.6424 -179.2946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.02456099999984 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3.808677 3.295763 4.368072 2.472487 6.010591 1.491291 4.944368 5.712132 5.693291 6.804177 4.554442 6.389481 6.881208 2.543223 0.000000 6.976506 5.142178 3.721911 5.418012 5.108388 6.292078 7.361612 5.427400 6.269824 6.230336 2.519462 6.396766 1.523144 7.160658 6.297564 5.080462 7.519496 6.904750 6.877815 0.000000 6.139472 4.668258 5.085032 3.059503 4.894058 5.408376 5.630515 5.593496 4.287825 6.890354 4.983075 2.536162 6.232333 1.524722 4.875082 3.651751 3.910843 7.727718 7.782063 6.719189 0.000000 5.740645 3.002999 2.081975 2.733780 3.321305 4.261462 5.441258 3.766125 4.351651 4.970707 1.106085 3.631791 2.201901 4.356989 4.376562 3.195350 5.302289 5.906359 5.766447 2.811827 4.071269 0.000000 4.956695 2.803766 2.122609 3.152952 2.309450 4.193153 4.584423 2.668601 3.955753 3.627492 1.107673 4.475293 2.200046 5.257901 3.595883 3.202666 5.242725 4.365676 4.557678 2.831490 5.296330 1.815861 0.000000 7.210880 2.977595 3.319592 2.087457 4.548163 3.247513 5.720393 4.571969 5.256837 5.778285 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-13.1546 20.9706 -7.8161 -2.3488 11.9925 3.3643 -3.2026 27.0634 -121.1017 -13.8268 -13.2428 -23.2671 -6.2373 -5.6258 -64.3616 9.8556 -4140.3151 -3151.5420 -2736.6623 -170.5475 310.6709 -171.2092 61.8858 280.9462 144.4736 -1184.7063 -1157.7879 -956.7949 78.9488 54.4469 -79.7198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.02456099999984 AuxInfo=1/0/N:20,21,18,19,16,17,13,14,11,12,10,8,15,9,1,7,6,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:11.3,12.3,13.3,16.1,17.1,21.4/rA:47BrP4OOOO1O1C3CC3CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s2s5;s1;s8;s3;s4;s11;s12;s5s7s9;s9;s9;s10;s10;s13;s14;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.073874 0.000000 6.481918 1.740201 0.000000 5.803607 1.744115 2.766318 0.000000 3.359287 2.724801 3.406743 2.854267 0.000000 7.488967 1.592280 2.720339 2.816104 4.145348 0.000000 3.662257 3.989583 5.297467 3.595881 2.345195 4.949464 0.000000 4.633074 1.856291 2.905337 2.748433 1.437370 2.973086 2.801022 0.000000 2.092395 4.786861 5.416008 4.058714 2.429282 6.204864 2.475970 3.775319 0.000000 5.031847 2.884928 3.888396 3.999966 2.451293 3.479851 3.232346 1.361903 4.606711 0.000000 5.753448 2.804593 1.488327 3.266531 3.245531 4.109531 5.418922 3.355795 4.859885 4.438430 0.000000 7.161392 2.770926 3.612449 1.497580 4.344532 3.181187 4.741281 4.134099 5.273992 5.281774 4.267463 0.000000 6.940519 4.083327 2.420196 4.617929 4.723141 5.114820 6.942033 4.772372 6.226120 5.714834 1.530335 5.366274 0.000000 7.386607 3.889899 5.022863 2.464654 4.951250 4.166867 4.605982 4.861372 5.376644 5.892742 5.599745 1.531799 6.796426 0.000000 2.865994 3.663069 4.632346 3.251495 1.415860 4.938813 1.242378 2.450527 1.536748 3.206525 4.471804 4.583299 5.965900 4.748350 0.000000 2.940205 4.704466 4.897880 3.841605 2.789446 6.241797 3.682881 4.146392 1.532908 5.234882 4.046229 4.956258 5.242404 5.323045 2.572555 0.000000 2.928340 5.843399 6.672518 4.824681 3.761363 7.121061 2.851605 4.947990 1.531670 5.704527 6.214247 5.772808 7.587453 5.467836 2.526243 2.567729 0.000000 4.342674 4.278499 5.154527 5.134252 2.896720 4.984994 3.260449 2.498270 4.496971 1.516757 5.395294 6.496036 6.651225 6.940223 3.285466 5.402451 5.520947 0.000000 6.532191 3.309911 4.298108 4.727291 3.861621 3.194487 4.454949 2.531729 6.070210 1.513816 5.203923 5.756109 6.297742 6.408059 4.618744 6.641988 7.099338 2.575356 0.000000 6.826986 5.335282 3.814630 5.608708 5.327463 6.533592 7.568407 5.722909 6.360600 6.672604 2.539902 6.411087 1.545577 7.736254 6.450638 5.187695 7.707784 7.363541 7.453363 0.000000 6.723920 4.684987 5.692041 3.005272 4.934886 5.346559 4.375955 5.271161 4.638193 6.375253 5.899626 2.571260 7.141045 1.542100 4.418245 4.562186 4.427942 7.173994 7.179458 7.811415 0.000000 5.519607 3.015408 2.128733 2.834309 3.214202 4.421359 5.167733 3.628427 4.345884 4.882324 1.108016 3.745123 2.192302 4.981506 4.182512 3.333155 5.570941 5.787204 5.790808 2.816861 5.083560 0.000000 4.925964 3.066420 2.131855 3.667247 2.679865 4.465530 5.004789 2.956627 4.367877 3.891808 1.108533 4.909281 2.191272 6.100327 3.988644 3.732874 5.834280 4.615414 4.830243 2.810056 6.282907 1.802182 0.000000 7.433161 3.390898 3.739010 2.097708 4.806495 3.960488 5.464406 4.794458 5.536908 6.039836 4.136091 1.105986 5.034609 2.193235 5.109293 4.918620 6.054959 7.224749 6.592773 5.949968 2.814985 3.451542 4.925813 0.000000 7.927382 2.714219 3.550495 2.135495 4.868336 2.564491 5.338031 4.336745 6.144310 5.330684 4.529569 1.106899 5.497088 2.187768 5.271941 5.882735 6.723826 6.684853 5.511004 6.724505 3.529904 4.239953 5.229084 1.809674 0.000000 7.775373 4.280739 2.627716 4.667260 5.380553 5.112948 7.455561 5.334973 6.832952 6.345781 2.157815 5.109350 1.105641 6.589921 6.550672 5.784877 8.091634 7.422915 6.807372 2.192050 7.036541 2.521170 3.092416 4.638492 5.149603 0.000000 7.375226 4.310912 2.624212 5.204668 5.083395 5.143072 7.343994 4.906070 6.848855 5.626620 2.157603 5.999132 1.105570 7.456365 6.430367 6.023998 8.274498 6.561674 6.017706 2.191330 7.932561 3.092581 2.523375 5.801328 5.973645 1.776589 0.000000 7.327253 3.815783 5.236255 2.705186 4.843330 3.885236 4.147321 4.571763 5.417576 5.407318 5.959809 2.158641 7.252401 1.105787 4.553061 5.653685 5.476209 6.418836 5.815062 8.272509 2.186291 5.484968 6.327827 3.092927 2.501995 7.144541 7.797126 0.000000 8.474577 4.718290 5.737359 3.410796 6.031152 4.745089 5.681291 5.868046 6.444150 6.866956 6.385574 2.141962 7.450943 1.109509 5.857271 6.313443 6.456901 7.973071 7.244441 8.421630 2.183658 5.763093 6.995823 2.536537 2.466593 7.100036 8.114888 1.780203 0.000000 3.947680 4.312288 4.578342 3.130914 3.019992 5.774920 3.770322 4.166519 2.161332 5.397088 3.892234 4.038319 5.108972 4.377825 2.822662 1.107720 2.865759 5.824457 6.686296 5.229725 3.596420 2.993949 3.876167 3.917943 5.031386 5.453138 5.978179 4.845123 5.313591 0.000000 3.049848 4.369680 4.254214 3.864186 2.503424 5.958727 4.064041 3.802688 2.191354 4.876313 3.221206 5.098990 4.338647 5.747605 2.837766 1.099451 3.520416 5.096752 6.252622 4.231788 5.230694 2.680266 2.778620 5.031207 5.900843 5.006943 5.063347 6.071899 6.738183 1.787342 0.000000 3.128508 5.781042 5.857629 4.844460 3.843999 7.320702 4.559950 5.228798 2.172038 6.272873 4.863141 5.835410 5.885243 6.113009 3.516654 1.102662 2.764751 6.312810 7.705563 5.566457 5.160769 4.097386 4.555364 5.673803 6.812641 6.417464 6.719407 6.518332 7.042957 1.798987 1.796191 0.000000 3.941931 5.636654 6.551044 4.366120 4.019918 6.819746 2.998890 5.061996 2.163113 5.947228 6.216659 5.079246 7.598260 4.594018 2.832994 2.819884 1.107451 6.011245 7.240240 7.826139 3.424618 5.465585 6.026554 5.342155 6.075403 7.959546 8.350477 4.679534 5.518281 2.671659 3.845650 3.095445 0.000000 3.091128 6.214465 7.224904 5.345334 4.093837 7.365755 2.624646 5.124822 2.189465 5.649837 6.905170 6.307855 8.334213 5.878024 2.718609 3.523062 1.100439 5.277880 6.994434 8.540482 4.943457 6.370003 6.447091 6.742099 7.179162 8.876253 8.932299 5.685749 6.868448 3.854604 4.360423 3.786924 1.785779 0.000000 3.057903 6.752002 7.411211 5.690651 4.587094 8.097900 3.924074 5.875624 2.173300 6.647842 6.775092 6.593857 8.043129 6.304497 3.480937 2.812211 1.102056 6.375796 8.084022 7.960730 5.123701 6.072427 6.378412 6.738243 7.595041 8.564020 8.783578 6.422060 7.242045 3.242541 3.792363 2.556927 1.795037 1.797960 0.000000 3.340212 4.517610 5.180687 5.168246 2.514769 5.511995 3.176993 2.674699 3.797050 2.192051 5.111046 6.617735 6.353633 7.087756 2.874084 4.674082 4.925855 1.102361 3.497904 6.854850 7.118110 5.425884 4.209378 7.222124 6.955960 7.207602 6.355220 6.698759 8.165610 5.261774 4.332715 5.493360 5.556465 4.771508 5.662950 0.000000 4.491535 4.770669 5.899085 5.400466 3.370457 5.360963 2.899807 3.051363 4.557180 2.154403 6.202532 6.673775 7.546440 6.875999 3.311893 5.694276 5.303076 1.107295 3.028345 8.268482 7.050284 6.462071 5.489923 7.488951 6.897353 8.260278 7.532904 6.233498 7.897591 6.074724 5.593407 6.574892 5.770758 4.860504 6.204102 1.783651 0.000000 5.096949 5.001853 5.715205 6.064069 3.866637 5.541243 4.349816 3.343708 5.510475 2.163365 5.990965 7.404707 7.098017 7.922289 4.368954 6.361554 6.559869 1.104243 2.683741 7.809700 8.236296 6.528726 5.165654 8.131436 7.493144 7.912842 6.845919 7.375796 8.927503 6.830734 5.953220 7.240148 7.095823 6.284690 7.369113 1.797254 1.785016 0.000000 7.150728 2.794803 3.818449 4.307936 4.141766 2.256266 4.815521 2.706537 6.411662 2.199292 4.969009 5.129948 5.998946 5.873917 4.960473 6.817877 7.420046 3.535119 1.101299 7.300215 6.832973 5.543231 4.831913 5.970513 4.717383 6.344825 5.735890 5.321211 6.606834 6.691974 6.436960 7.911204 7.408848 7.413114 8.427020 4.361992 3.951611 3.758240 0.000000 6.917661 4.006250 4.620512 5.557773 4.453137 3.912026 5.329356 3.221677 6.717007 2.154657 5.442397 6.624184 6.345576 7.398738 5.356008 7.217100 7.856080 2.872646 1.107117 7.459137 8.161428 6.187682 4.981628 7.379620 6.343929 6.930407 5.889151 6.864530 8.228446 7.358384 6.692178 8.247387 8.089784 7.769189 8.784230 3.725367 3.528109 2.574581 1.798400 0.000000 6.914859 4.123714 5.307958 5.348716 4.506841 3.839165 4.555795 3.272540 6.486073 2.149633 6.223393 6.290723 7.373676 6.718897 4.986967 7.252067 7.342107 2.778332 1.106935 8.514266 7.485934 6.727837 5.836596 7.222412 6.039008 7.863454 7.121317 5.973856 7.527396 7.299694 6.984788 8.302048 7.479164 7.078679 8.361805 3.845357 2.846606 2.809622 1.791515 1.776581 0.000000 6.186358 5.544931 4.163003 5.914155 5.067645 6.831566 7.346524 5.569166 6.043622 6.393781 2.814078 6.913756 2.204372 8.167636 6.189124 4.985321 7.454934 6.880481 7.269572 1.106247 8.161330 3.193294 2.630581 6.572561 7.274596 3.117820 2.556215 8.609444 8.952486 5.259067 3.940599 5.324358 7.728110 8.229855 7.666767 6.273660 7.818676 7.260613 7.279628 7.197057 8.310365 0.000000 6.655281 5.518991 4.163894 5.440555 5.362867 6.807454 7.453844 5.949437 6.019322 7.035919 2.811490 6.149653 2.204499 7.376473 6.309558 4.684967 7.243880 7.707680 7.937762 1.106492 7.283231 2.635421 3.180234 5.563380 6.608348 2.559531 3.117507 8.015953 8.034989 4.643132 3.860678 4.928268 7.295123 8.162588 7.406050 7.136949 8.522200 8.277357 7.770025 8.075156 8.956300 1.788329 0.000000 7.854533 6.236392 4.611061 6.574813 6.404089 7.308423 8.659908 6.720377 7.453929 7.614116 3.501044 7.266092 2.194382 8.637532 7.550309 6.253487 8.790096 8.322676 8.288458 1.104306 8.762706 3.826135 3.822130 6.738778 7.500064 2.534741 2.536465 9.208901 9.251662 6.277592 5.308402 6.565998 8.898401 9.634978 9.007552 7.837143 9.264228 8.693374 8.092691 8.209339 9.372249 1.784864 1.784891 0.000000 7.069321 5.146073 5.853355 3.411223 5.417183 5.901031 5.192018 5.872797 4.988020 7.081151 5.890949 2.844040 6.980687 2.199530 5.017876 4.585105 4.818038 7.902397 7.927763 7.522666 1.106778 4.955791 6.381798 2.638557 3.848808 6.783472 7.870163 3.112242 2.544227 3.525108 5.239034 5.032678 3.819359 5.508316 5.332436 7.748854 7.879098 8.959980 7.544682 8.852465 8.337707 7.960866 6.876773 8.414509 0.000000 5.626122 4.307616 5.338418 2.677694 4.026663 5.212201 3.425546 4.551306 3.544916 5.652264 5.402362 2.837107 6.746295 2.185415 3.381905 3.603936 3.381723 6.307995 6.623628 7.334986 1.104046 4.606199 5.616671 3.161029 3.854153 6.809565 7.519247 2.540046 3.100965 2.748380 4.327456 4.253697 2.447493 3.926675 4.143962 6.161139 6.189298 7.392490 6.425720 7.577710 6.945720 7.551951 6.836006 8.347996 1.791222 0.000000 7.228229 5.609005 6.735200 4.000721 5.726343 6.147358 4.752739 6.061259 5.182533 7.054101 6.971850 3.526337 8.237820 2.195549 5.004869 5.302437 4.661551 7.749626 7.830476 8.888372 1.104798 6.163566 7.301008 3.832590 4.365554 8.140677 9.018764 2.528026 2.533393 4.417147 6.082665 5.806130 3.588869 5.023556 5.316128 7.726773 7.480638 8.821479 7.521941 8.859563 8.004426 9.206909 8.338412 9.847813 1.788688 1.787675 0.000000 0.2381212 0.1524666 0.1449229 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= 264 264 265 265 265 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 16471 NPrTT= 80303 LenC2= 14859 LenP2D= 44722. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 271 RedAO= T EigKep= 1.46D-03 NBF= 271 NBsUse= 271 1.00D-06 EigRej= -1.00D+00 NBFU= 271 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= 263 263 263 263 263 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1277.77129224063 -1277.56362016491 0.207672075726 -1278.11082435779 -0.547204192885 -1278.33792898344 -0.227104625644 -1278.48312646717 -0.145197483730 -1278.49687914828 -0.013752681111 -1278.50049037733 -0.003611229046 -1278.50117829963 -0.000687922307 -1278.50119973638 -0.000021436744 -1278.50120157196 -0.000001835587 -1278.50120189538 -0.000000323415 -1278.50120194891 -0.000000053535 -1278.50120195812 -0.000000009210 -1278.50120195927 -0.000000001147 -1278.50120195936 -0.000000000088 -1278.50120195935 0.000000000005 -1278.50120196 16 1.265640686831e+03 -7.243728857293e+03 2.575140119593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=689504703. IVT= 242219 IEndB= 242219 NGot= 939524096 MDV= 260081082 LenX= 260081082 LenY= 260007200 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= 36856 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.43407285e-01 -5.18218984e-01 8.22225320e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 15 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 -0.012231343 0.005680492 0.013262773 -0.035419771 0.026469346 0.054182202 0.023920465 0.005368331 0.011312412 -0.012769707 -0.020063121 0.005743787 -0.012740737 0.011773809 0.026022771 0.036232558 0.016759636 -0.114667069 -0.042554226 0.016676299 -0.045014422 0.015731683 -0.012015454 -0.004296809 0.006481034 -0.001805823 -0.011384789 -0.002143147 0.008147531 -0.004562487 0.017114755 0.003752303 0.012274500 -0.006463152 -0.014809622 -0.007938112 0.001782587 0.000113329 -0.000541404 -0.003089618 -0.004269690 -0.009484325 0.025818822 -0.025909855 0.043144804 0.016354388 -0.003383242 0.005424458 -0.012145105 -0.010139310 -0.008471436 -0.015691385 0.001670885 0.009329609 0.012026083 0.000496896 -0.019469857 0.004345714 0.001527355 0.006716174 0.000203240 -0.001904660 0.006206700 -0.001342504 0.000309555 0.004198081 0.002108739 -0.001404398 0.001612281 0.000577159 -0.002894895 -0.003482276 0.001615844 0.000260253 0.002364350 -0.003301050 -0.001661558 0.000704501 -0.003044676 -0.001398020 0.000287262 0.011713487 -0.001899124 -0.007189582 0.001192171 -0.000965337 0.000322729 -0.006995596 0.006069984 0.002798773 -0.001647531 0.001012080 0.001150457 -0.005311835 -0.003317910 0.002111842 -0.003092260 0.003565902 0.005758559 0.000248360 0.002580271 0.000210747 0.000759666 -0.001520766 0.004661083 -0.000716650 -0.001302334 0.003594782 0.001764462 0.000999058 -0.000290654 0.003573211 0.004198348 -0.001936270 0.000109485 -0.001555981 0.004405812 0.001180990 0.003721227 0.003319499 -0.004413291 0.002421281 0.001422927 -0.005556523 0.002676251 0.002281055 -0.000479484 -0.006528289 0.000841588 0.003960650 0.001806968 0.002726767 0.005511866 -0.002506304 -0.002072615 0.001291958 -0.002390745 0.000625679 -0.004469786 -0.004410953 0.001783147 0.114667069 0.015443992 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1278.55677551056 -1278.55678305834 -0.000007547775 -1278.55678277483 0.000000283512 -1278.55678310709 -0.000000332264 -1278.55678311660 -0.000000009506 -1278.55678311963 -0.000000003033 -1278.55678311992 -0.000000000289 -1278.55678311998 -0.000000000059 -1278.55678312003 -0.000000000057 -1278.55678312 9 1.263990068867e+03 -7.084111085196e+03 2.496659424935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=689504703. IVT= 242219 IEndB= 242219 NGot= 939524096 MDV= 260081082 LenX= 260081082 LenY= 260007200 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= 36856 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.492456 -18.833336 -18.787911 -18.786135 -18.783136 -18.740596 -10.054371 -9.999561 -9.979616 -9.952935 -9.951975 -9.951566 -9.911742 -9.909669 -9.903731 -9.900737 -9.899464 -9.897650 -9.892551 -9.887204 -6.463136 -4.680097 -4.679411 -4.677939 -1.034380 -0.965249 -0.954461 -0.920793 -0.873888 -0.787847 -0.758540 -0.716164 -0.709863 -0.704783 -0.673086 -0.646405 -0.640198 -0.627980 -0.616661 -0.597553 -0.564666 -0.538626 -0.534065 -0.520441 -0.472828 -0.461284 -0.455582 -0.443814 -0.438874 -0.430630 -0.425475 -0.421854 -0.403401 -0.394840 -0.392824 -0.390736 -0.383844 -0.377641 -0.371093 -0.367496 -0.366330 -0.364663 -0.357229 -0.353554 -0.350387 -0.340314 -0.334939 -0.332170 -0.328459 -0.326668 -0.319093 -0.315872 -0.311514 -0.300936 -0.297898 -0.296482 -0.290463 -0.283696 -0.262224 -0.252709 -0.250844 -0.247890 -0.246379 -0.235115 -0.233400 -0.227613 -0.108611 -0.060292 -0.038780 -0.028658 -0.001655 0.033672 0.036372 0.046254 0.049304 0.056725 0.063832 0.075989 0.079245 0.083073 0.096785 0.100954 0.102343 0.105741 0.113825 0.119392 0.121480 0.124129 0.127956 0.133241 0.134625 0.141315 0.142539 0.152821 0.155273 0.161139 0.166046 0.167835 0.170234 0.170529 0.173067 0.176822 0.181787 0.183659 0.186548 0.187630 0.197607 0.199307 0.204146 0.206277 0.212320 0.216083 0.218585 0.222047 0.229066 0.233443 0.241294 0.247298 0.255650 0.265786 0.270123 0.274366 0.277753 0.281536 0.289415 0.290373 0.302700 0.309242 0.316388 0.318909 0.325048 0.329183 0.335435 0.336961 0.349904 0.362341 0.363440 0.373020 0.375596 0.384803 0.394293 0.396633 0.405786 0.416223 0.419627 0.425814 0.428542 0.444635 0.454972 0.455732 0.465086 0.467433 0.479288 0.483155 0.488972 0.498055 0.507593 0.512282 0.524945 0.545268 0.549660 0.573658 0.592926 0.610318 0.644067 0.661479 0.684297 0.701590 0.705888 0.715016 0.762156 0.782431 0.785148 0.802160 0.822109 0.837766 0.851713 0.873494 0.882898 0.888103 0.901415 0.909478 0.925425 0.928937 0.943463 0.951115 0.964020 0.981744 0.984791 0.987933 1.002362 1.006065 1.029509 1.050839 1.052669 1.056572 1.063805 1.069213 1.077130 1.091765 1.100283 1.105724 1.110379 1.114717 1.127769 1.142791 1.149335 1.163674 1.178996 1.195585 1.201922 1.206914 1.218562 1.230886 1.247484 1.261621 1.277500 1.290303 1.321203 1.324432 1.334498 1.562920 1.602084 1.705798 1.743649 1.787009 4.688210 4.757455 4.781720 6.306755 6.845478 22.366938 22.398226 22.471916 22.489260 22.537244 22.591239 22.594026 22.599593 22.613665 22.622170 22.640338 22.647348 22.652291 22.724961 41.459905 41.503235 41.520409 41.545354 41.560610 166.682475 106.132907 29.114876 29.118113 29.116153 29.117458 29.118718 15.957042 15.960610 15.954966 15.959942 15.959447 15.956506 15.955675 15.955735 15.955297 15.958123 15.957811 15.955187 15.957964 15.957630 15.607225 14.672989 14.671893 14.674518 2.495161 2.706617 2.598420 2.647563 2.809936 1.209565 1.547325 1.481096 1.467342 0.873093 1.678566 1.405392 1.403962 1.642860 1.559255 1.642513 1.753687 1.594370 1.453850 1.612275 1.647471 1.510564 1.349529 1.364928 1.734123 1.110407 1.282042 1.235000 1.068353 1.397353 1.180195 1.204782 1.395321 1.537581 1.147223 1.725673 1.223758 1.248474 1.313726 1.038992 1.279682 1.475286 1.536104 1.310187 1.315130 1.460161 1.465246 1.361643 1.232607 1.196175 1.526126 1.599974 1.827087 2.001669 1.612868 1.500299 1.118127 1.916113 1.922104 2.040782 2.271603 1.980929 1.730147 1.737640 2.613690 2.626075 2.422053 0.615879 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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 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.21624 0.76868 1.27083 1.16751 1.20076 0.47807 0.39616 0.43188 0.03366 0.03451 0.03110 0.74227 1.22727 0.95477 1.02580 1.03461 0.29449 1.82977 1.82807 1.83121 0.16511 0.16600 0.16432 0.56673 0.53636 0.58332 0.29255 0.31727 0.14864 1.13247 0.85931 0.93901 0.97052 1.13276 1.28691 0.96915 0.44431 0.50148 0.25435 1.13244 0.85938 0.93464 0.96913 1.20556 0.96999 1.21733 0.47989 0.29981 0.47384 1.13236 0.85929 0.94303 0.92075 1.10956 1.16899 1.15029 0.26294 0.36854 0.35990 1.13272 0.85904 0.96586 1.01045 1.17407 1.17234 0.96814 0.47695 0.48983 0.36559 1.13255 0.85909 0.98004 0.85928 1.14261 1.12939 1.10018 0.35142 0.38081 0.24213 1.17438 0.81393 0.73618 0.58801 0.85663 0.90088 0.79475 0.14188 0.11056 0.13378 1.17464 0.81385 0.72965 0.72193 0.87233 0.79486 0.80028 0.10389 0.12856 0.11764 1.17452 0.81389 0.76193 0.40439 0.84467 0.85073 0.82861 -0.06654 0.00495 0.01745 1.17446 0.81417 0.74915 0.61569 0.93659 0.95900 0.67439 0.10891 0.17829 -0.00184 1.17447 0.81419 0.74863 0.61733 0.88151 0.79826 0.88542 0.11068 0.06518 0.15067 1.17428 0.81426 0.72546 0.60908 0.87326 0.93311 0.85770 0.12081 0.20958 0.05631 1.17429 0.81428 0.72841 0.60101 0.88043 0.89383 0.88707 0.10993 0.11499 0.14009 1.17468 0.81391 0.80661 0.24236 0.76466 0.76919 0.88656 0.05192 0.13370 0.01723 1.17423 0.81428 0.72594 0.70389 0.87516 0.92979 0.91249 0.12105 0.20145 0.18357 1.17423 0.81428 0.72584 0.69860 0.90138 0.87612 0.93962 0.17982 0.14191 0.19222 1.17418 0.81427 0.72287 0.74392 0.87860 0.92229 0.93604 0.15182 0.20740 0.22143 1.17417 0.81428 0.72197 0.74990 0.94221 0.91494 0.88436 0.21824 0.22452 0.16298 1.17425 0.81442 0.72406 0.68567 0.92193 0.91782 0.86301 0.23325 0.21309 0.13363 1.17425 0.81438 0.72541 0.68364 0.90138 0.90772 0.89385 0.18815 0.20132 0.18403 0.51478 0.27723 0.51457 0.27026 0.51543 0.27908 0.51090 0.23945 0.51199 0.27004 0.51173 0.26900 0.51070 0.26216 0.51044 0.29247 0.50428 0.25812 0.50839 0.22887 0.50828 0.25416 0.50583 0.26317 0.50626 0.22598 0.50826 0.24887 0.50737 0.23393 0.50184 0.23837 0.50805 0.26295 0.50184 0.19889 0.50575 0.25852 0.50507 0.25985 0.51019 0.27679 0.51037 0.28132 0.51051 0.26066 0.51064 0.28763 0.51175 0.26129 0.51092 0.26764 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Br P O O O O O 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 H H H H H H H H H H -0.029413 1.291473 -0.490258 -0.542011 -0.275650 -0.614976 -0.177489 -0.250981 -0.257617 0.365409 -0.208795 -0.246344 -0.373842 -0.344324 0.339175 -0.641846 -0.644035 -0.772813 -0.807586 -0.681125 -0.674136 0.207989 0.215171 0.205491 0.249649 0.217973 0.219270 0.227139 0.197098 0.237605 0.262740 0.237561 0.231000 0.267766 0.242869 0.258700 0.259797 0.228998 0.299269 0.235727 0.235087 0.213018 0.208312 0.228831 0.201729 0.226968 0.221430 0.00000 -1.86403783e-01 -6.59329379e-01 1.05380476e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4738 -1.6758 2.6785 3.1949 -154.5964 -126.8608 -150.1420 -5.7286 11.7280 -0.8265 -10.7300 17.0056 -6.2756 -5.7286 11.7280 -0.8265 -51.8336 -3.7704 -134.7376 -27.8176 -31.1533 -19.8873 -12.6700 -22.8163 -65.7974 28.4817 -4416.3545 -2897.1525 -3493.1761 -122.9635 396.3641 -133.1204 -88.3547 371.0747 -45.9666 -1183.0330 -1322.9767 -1007.8203 10.7965 67.9206 -48.6411 0 -1278.5567831 4.348E-9 8.919E-6 -7.9775099,12.6432552,-4.6657452,-4.2590853,8.7195142,-0.6144576 C01 [X(C14H26Br1O5P1)] -0.1864038 -0.6593294 1.0538048 @ 0.000003502 -0.000009954 -0.000002523 -0.000006912 0.000028731 -0.000037169 0.000010714 0.000004439 -0.000001021 0.000020079 -0.000027917 0.000025878 0.000001476 0.000004703 -0.000010448 -0.000002218 -0.000001820 0.000011682 0.000001406 -0.000004268 0.000000203 -0.000001530 -0.000002266 0.000016219 -0.000011264 0.000018263 0.000007172 -0.000001509 -0.000003941 0.000005885 -0.000002328 -0.000007723 0.000009979 -0.000035176 0.000031676 -0.000020183 -0.000000836 -0.000001761 -0.000004964 0.000006552 -0.000023518 0.000012652 0.000002454 -0.000001322 0.000005121 0.000008809 -0.000004373 -0.000002794 0.000000884 -0.000007923 -0.000002143 -0.000003103 -0.000011555 0.000001102 -0.000012624 0.000000763 -0.000013382 0.000002093 -0.000002211 0.000002948 0.000017422 0.000015176 -0.000001402 0.000001995 0.000001184 -0.000002735 0.000001571 -0.000000529 0.000000068 0.000005180 0.000004083 0.000002922 0.000003510 -0.000010180 0.000000741 0.000000161 0.000000163 -0.000000225 0.000000202 -0.000000133 -0.000000363 -0.000001668 0.000003569 -0.000006302 -0.000003690 0.000006627 -0.000007834 -0.000001562 0.000000689 -0.000000761 0.000000462 -0.000001181 0.000001314 0.000001225 -0.000001561 0.000001075 0.000001154 -0.000000825 0.000001481 -0.000000119 -0.000000743 0.000001660 0.000001030 -0.000000958 0.000000904 -0.000001002 0.000000608 -0.000000152 0.000000945 0.000008472 -0.000001643 0.000000807 0.000004114 0.000006001 -0.000000821 0.000002425 0.000001431 0.000005431 -0.000000314 0.000002579 -0.000001077 0.000003723 0.000007077 0.000001294 -0.000001392 -0.000001149 0.000002291 -0.000000284 -0.000000964 0.000001709 -0.000000964 -0.000001145 -0.000009256 -0.000009393 -0.000004928 -0.000001475 0.000000464 -0.000002374 -0.000006187 -0.000000864 0.000000509 359.02456099999984 AuxInfo=1/0/N:20,21,18,19,16,17,13,14,11,12,10,8,15,9,1,7,6,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:11.3,12.3,13.3,16.1,17.1,21.4/rA:47BrP4OOOO1O1C3CC3CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s2s5;s1;s8;s3;s4;s11;s12;s5s7s9;s9;s9;s10;s10;s13;s14;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000287138 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C14H26BrO5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.02456099999984 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,13,14,11,12,10,8,15,9,1,7,6,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:11.3,12.3,13.3,16.1,17.1,21.4/rA:47BrP4OOOO1O1C3CC3CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s2s5;s1;s8;s3;s4;s11;s12;s5s7s9;s9;s9;s10;s10;s13;s14;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31143.inp" -scrdir="/scratch/" chk=000287138-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287138 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 79 31 16 16 16 16 16 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 1 1 1 1 1 1 1 1 1 1 78.9183361 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000484 0.000094 0.075707 0.025123 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.831453e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2044.9047934532 271 615 271 86 86 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.02456099999984 AuxInfo=1/0/N:20,21,18,19,16,17,13,14,11,12,10,8,15,9,1,7,6,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:11.3,12.3,13.3,16.1,17.1,21.4/rA:47BrP4OOOO1O1C3CC3CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s2s5;s1;s8;s3;s4;s11;s12;s5s7s9;s9;s9;s10;s10;s13;s14;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.073874 0.000000 6.481917 1.740201 0.000000 5.803607 1.744115 2.766318 0.000000 3.359287 2.724801 3.406743 2.854267 0.000000 7.488967 1.592279 2.720340 2.816104 4.145347 0.000000 3.662256 3.989583 5.297467 3.595882 2.345195 4.949464 0.000000 4.633074 1.856291 2.905336 2.748433 1.437370 2.973086 2.801022 0.000000 2.092395 4.786862 5.416007 4.058714 2.429282 6.204864 2.475970 3.775319 0.000000 5.031847 2.884928 3.888396 3.999966 2.451293 3.479851 3.232346 1.361903 4.606711 0.000000 5.753448 2.804593 1.488327 3.266531 3.245531 4.109531 5.418921 3.355795 4.859885 4.438430 0.000000 7.161392 2.770927 3.612449 1.497580 4.344532 3.181187 4.741282 4.134100 5.273992 5.281774 4.267463 0.000000 6.940520 4.083327 2.420196 4.617929 4.723141 5.114821 6.942034 4.772372 6.226120 5.714834 1.530335 5.366274 0.000000 7.386607 3.889900 5.022863 2.464654 4.951250 4.166867 4.605983 4.861372 5.376644 5.892742 5.599745 1.531799 6.796427 0.000000 2.865994 3.663069 4.632345 3.251495 1.415861 4.938812 1.242378 2.450526 1.536749 3.206524 4.471804 4.583299 5.965900 4.748350 0.000000 2.940205 4.704467 4.897880 3.841606 2.789447 6.241798 3.682882 4.146393 1.532908 5.234883 4.046229 4.956258 5.242404 5.323045 2.572556 0.000000 2.928339 5.843400 6.672518 4.824682 3.761364 7.121061 2.851605 4.947991 1.531671 5.704527 6.214247 5.772809 7.587454 5.467836 2.526244 2.567730 0.000000 4.342674 4.278500 5.154527 5.134252 2.896720 4.984994 3.260449 2.498270 4.496971 1.516757 5.395294 6.496037 6.651225 6.940223 3.285466 5.402452 5.520947 0.000000 6.532191 3.309911 4.298108 4.727291 3.861621 3.194487 4.454949 2.531729 6.070209 1.513815 5.203923 5.756110 6.297742 6.408060 4.618744 6.641988 7.099338 2.575356 0.000000 6.826986 5.335283 3.814630 5.608708 5.327463 6.533593 7.568407 5.722909 6.360599 6.672604 2.539902 6.411087 1.545577 7.736254 6.450639 5.187695 7.707784 7.363541 7.453363 0.000000 6.723920 4.684987 5.692041 3.005273 4.934886 5.346560 4.375955 5.271162 4.638193 6.375253 5.899626 2.571260 7.141045 1.542100 4.418245 4.562186 4.427943 7.173994 7.179458 7.811415 0.000000 5.519606 3.015409 2.128733 2.834310 3.214202 4.421360 5.167733 3.628427 4.345884 4.882323 1.108015 3.745124 2.192302 4.981506 4.182512 3.333155 5.570941 5.787204 5.790808 2.816860 5.083560 0.000000 4.925964 3.066420 2.131854 3.667247 2.679865 4.465530 5.004789 2.956627 4.367877 3.891807 1.108534 4.909281 2.191272 6.100327 3.988644 3.732874 5.834281 4.615414 4.830243 2.810056 6.282907 1.802182 0.000000 7.433161 3.390897 3.739009 2.097707 4.806495 3.960488 5.464407 4.794458 5.536908 6.039835 4.136090 1.105985 5.034609 2.193235 5.109293 4.918620 6.054959 7.224749 6.592773 5.949968 2.814986 3.451543 4.925813 0.000000 7.927382 2.714219 3.550495 2.135495 4.868336 2.564490 5.338032 4.336745 6.144310 5.330684 4.529569 1.106900 5.497088 2.187769 5.271941 5.882736 6.723827 6.684853 5.511004 6.724506 3.529905 4.239954 5.229084 1.809675 0.000000 7.775373 4.280739 2.627716 4.667259 5.380553 5.112949 7.455561 5.334973 6.832952 6.345781 2.157815 5.109349 1.105641 6.589921 6.550672 5.784877 8.091634 7.422914 6.807372 2.192051 7.036541 2.521170 3.092416 4.638491 5.149603 0.000000 7.375226 4.310912 2.624211 5.204667 5.083395 5.143072 7.343994 4.906070 6.848855 5.626620 2.157603 5.999131 1.105570 7.456365 6.430367 6.023998 8.274498 6.561674 6.017705 2.191331 7.932561 3.092580 2.523374 5.801327 5.973645 1.776588 0.000000 7.327253 3.815784 5.236255 2.705186 4.843330 3.885235 4.147322 4.571763 5.417576 5.407318 5.959809 2.158641 7.252401 1.105786 4.553061 5.653686 5.476209 6.418837 5.815062 8.272509 2.186291 5.484969 6.327827 3.092927 2.501995 7.144541 7.797126 0.000000 8.474577 4.718290 5.737359 3.410797 6.031153 4.745089 5.681291 5.868047 6.444151 6.866956 6.385574 2.141962 7.450944 1.109509 5.857272 6.313444 6.456901 7.973071 7.244441 8.421630 2.183658 5.763094 6.995823 2.536538 2.466593 7.100036 8.114888 1.780203 0.000000 3.947680 4.312289 4.578342 3.130915 3.019993 5.774921 3.770322 4.166520 2.161332 5.397089 3.892234 4.038320 5.108973 4.377825 2.822663 1.107720 2.865760 5.824458 6.686297 5.229725 3.596420 2.993949 3.876167 3.917944 5.031387 5.453138 5.978179 4.845123 5.313592 0.000000 3.049848 4.369681 4.254214 3.864186 2.503424 5.958727 4.064040 3.802688 2.191354 4.876313 3.221206 5.098990 4.338648 5.747605 2.837766 1.099451 3.520416 5.096752 6.252621 4.231788 5.230694 2.680266 2.778620 5.031207 5.900844 5.006943 5.063347 6.071899 6.738183 1.787342 0.000000 3.128508 5.781043 5.857629 4.844461 3.844000 7.320703 4.559950 5.228798 2.172038 6.272873 4.863141 5.835410 5.885244 6.113009 3.516655 1.102662 2.764751 6.312810 7.705563 5.566457 5.160769 4.097387 4.555364 5.673804 6.812642 6.417464 6.719407 6.518333 7.042957 1.798987 1.796191 0.000000 3.941932 5.636654 6.551044 4.366121 4.019919 6.819746 2.998890 5.061996 2.163114 5.947229 6.216660 5.079246 7.598261 4.594018 2.832995 2.819885 1.107452 6.011246 7.240240 7.826140 3.424618 5.465586 6.026554 5.342156 6.075403 7.959547 8.350477 4.679534 5.518281 2.671660 3.845651 3.095445 0.000000 3.091127 6.214465 7.224903 5.345335 4.093838 7.365755 2.624646 5.124823 2.189465 5.649838 6.905170 6.307856 8.334213 5.878024 2.718610 3.523063 1.100438 5.277880 6.994434 8.540483 4.943457 6.370003 6.447092 6.742099 7.179163 8.876253 8.932299 5.685749 6.868448 3.854604 4.360423 3.786924 1.785779 0.000000 3.057903 6.752002 7.411210 5.690651 4.587094 8.097900 3.924074 5.875624 2.173300 6.647842 6.775092 6.593856 8.043129 6.304496 3.480937 2.812211 1.102056 6.375796 8.084021 7.960729 5.123700 6.072427 6.378411 6.738243 7.595041 8.564020 8.783577 6.422059 7.242045 3.242540 3.792363 2.556927 1.795037 1.797959 0.000000 3.340212 4.517611 5.180687 5.168247 2.514769 5.511995 3.176993 2.674699 3.797050 2.192051 5.111047 6.617735 6.353634 7.087756 2.874084 4.674083 4.925855 1.102360 3.497903 6.854851 7.118110 5.425884 4.209378 7.222124 6.955960 7.207602 6.355220 6.698759 8.165610 5.261774 4.332715 5.493360 5.556466 4.771508 5.662949 0.000000 4.491535 4.770669 5.899085 5.400466 3.370457 5.360962 2.899807 3.051363 4.557180 2.154402 6.202532 6.673775 7.546440 6.875999 3.311892 5.694276 5.303076 1.107295 3.028345 8.268482 7.050284 6.462071 5.489922 7.488951 6.897353 8.260277 7.532904 6.233498 7.897591 6.074725 5.593407 6.574892 5.770758 4.860504 6.204101 1.783651 0.000000 5.096949 5.001853 5.715205 6.064068 3.866637 5.541243 4.349815 3.343707 5.510475 2.163365 5.990965 7.404707 7.098016 7.922289 4.368953 6.361554 6.559868 1.104243 2.683741 7.809700 8.236296 6.528726 5.165653 8.131436 7.493144 7.912841 6.845919 7.375796 8.927503 6.830734 5.953220 7.240148 7.095823 6.284690 7.369112 1.797253 1.785015 0.000000 7.150727 2.794802 3.818449 4.307935 4.141765 2.256266 4.815520 2.706536 6.411661 2.199291 4.969009 5.129948 5.998945 5.873917 4.960472 6.817877 7.420046 3.535118 1.101299 7.300215 6.832973 5.543231 4.831913 5.970512 4.717382 6.344825 5.735890 5.321211 6.606834 6.691974 6.436960 7.911204 7.408848 7.413114 8.427019 4.361991 3.951610 3.758239 0.000000 6.917660 4.006250 4.620512 5.557772 4.453137 3.912026 5.329356 3.221677 6.717007 2.154657 5.442397 6.624184 6.345576 7.398738 5.356007 7.217101 7.856080 2.872645 1.107116 7.459137 8.161428 6.187682 4.981627 7.379620 6.343929 6.930407 5.889151 6.864530 8.228446 7.358384 6.692178 8.247387 8.089784 7.769189 8.784229 3.725367 3.528108 2.574581 1.798400 0.000000 6.914859 4.123713 5.307957 5.348716 4.506841 3.839164 4.555795 3.272540 6.486072 2.149632 6.223393 6.290723 7.373675 6.718897 4.986966 7.252067 7.342107 2.778332 1.106935 8.514266 7.485934 6.727836 5.836595 7.222411 6.039008 7.863453 7.121317 5.973856 7.527396 7.299694 6.984788 8.302047 7.479163 7.078679 8.361804 3.845356 2.846605 2.809622 1.791514 1.776580 0.000000 6.186359 5.544931 4.163003 5.914156 5.067646 6.831567 7.346524 5.569167 6.043623 6.393781 2.814079 6.913756 2.204373 8.167636 6.189125 4.985321 7.454935 6.880481 7.269572 1.106246 8.161330 3.193294 2.630581 6.572561 7.274596 3.117820 2.556216 8.609445 8.952487 5.259067 3.940599 5.324358 7.728111 8.229855 7.666767 6.273661 7.818677 7.260613 7.279628 7.197057 8.310365 0.000000 6.655281 5.518991 4.163894 5.440555 5.362867 6.807455 7.453844 5.949437 6.019322 7.035919 2.811490 6.149653 2.204499 7.376473 6.309558 4.684967 7.243880 7.707680 7.937762 1.106492 7.283231 2.635421 3.180234 5.563379 6.608349 2.559532 3.117507 8.015953 8.034990 4.643132 3.860678 4.928268 7.295123 8.162588 7.406050 7.136950 8.522200 8.277357 7.770025 8.075157 8.956300 1.788329 0.000000 7.854533 6.236392 4.611061 6.574813 6.404089 7.308424 8.659909 6.720377 7.453929 7.614116 3.501045 7.266092 2.194383 8.637532 7.550309 6.253488 8.790097 8.322676 8.288458 1.104307 8.762707 3.826135 3.822131 6.738778 7.500064 2.534742 2.536465 9.208901 9.251662 6.277593 5.308403 6.565999 8.898402 9.634979 9.007552 7.837143 9.264228 8.693374 8.092691 8.209340 9.372249 1.784864 1.784892 0.000000 7.069320 5.146073 5.853355 3.411223 5.417182 5.901031 5.192018 5.872797 4.988020 7.081151 5.890948 2.844040 6.980687 2.199529 5.017876 4.585105 4.818038 7.902397 7.927762 7.522665 1.106778 4.955791 6.381798 2.638557 3.848808 6.783471 7.870161 3.112241 2.544227 3.525108 5.239033 5.032678 3.819359 5.508316 5.332436 7.748854 7.879097 8.959980 7.544681 8.852464 8.337706 7.960866 6.876772 8.414509 0.000000 5.626122 4.307617 5.338418 2.677695 4.026664 5.212201 3.425547 4.551306 3.544917 5.652264 5.402362 2.837107 6.746295 2.185414 3.381906 3.603937 3.381724 6.307996 6.623628 7.334986 1.104045 4.606199 5.616671 3.161029 3.854154 6.809565 7.519246 2.540046 3.100964 2.748380 4.327457 4.253698 2.447493 3.926675 4.143962 6.161139 6.189298 7.392490 6.425720 7.577710 6.945719 7.551951 6.836006 8.347997 1.791222 0.000000 7.228229 5.609005 6.735200 4.000722 5.726344 6.147358 4.752740 6.061259 5.182534 7.054101 6.971850 3.526337 8.237820 2.195548 5.004870 5.302438 4.661552 7.749627 7.830476 8.888372 1.104798 6.163567 7.301009 3.832591 4.365555 8.140676 9.018764 2.528026 2.533393 4.417147 6.082665 5.806131 3.588869 5.023556 5.316128 7.726774 7.480639 8.821479 7.521941 8.859563 8.004426 9.206910 8.338412 9.847814 1.788689 1.787675 0.000000 C14H26BrO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.02456099999984 AuxInfo=1/0/N:20,21,18,19,16,17,13,14,11,12,10,8,15,9,1,7,6,3,4,5,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:11.3,12.3,13.3,16.1,17.1,21.4/rA:47BrP4OOOO1O1C3CC3CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;;s2s5;s1;s8;s3;s4;s11;s12;s5s7s9;s9;s9;s10;s10;s13;s14;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2381212 0.1524666 0.1449229 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= 16471 NPrTT= 80303 LenC2= 14859 LenP2D= 44722. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 271 RedAO= T EigKep= 1.46D-03 NBF= 271 NBsUse= 271 1.00D-06 EigRej= -1.00D+00 NBFU= 271 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= 263 263 263 263 263 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1277.81476281150 -1276.92320000577 0.891562805730 -1277.81682031517 -0.893620309398 -1275.74007328156 2.076747033606 -1278.38913468680 -2.649061405237 -1278.40846267984 -0.019327993042 -1278.54336504429 -0.134902364445 -1278.55391710519 -0.010552060900 -1278.55660779105 -0.002690685869 -1278.55673648705 -0.000128695996 -1278.55675373614 -0.000017249088 -1278.55675815626 -0.000004420126 -1278.55675905425 -0.000000897988 -1278.55675930322 -0.000000248965 -1278.55675933115 -0.000000027936 -1278.55675933408 -0.000000002926 -1278.55675933425 -0.000000000175 -1278.55675933423 0.000000000020 -1278.55675933425 -0.000000000012 -1278.55675933 19 1.263989950087e+03 -7.084110705676e+03 2.496659202801e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=689505155. IVT= 242671 IEndB= 242671 NGot= 939524096 MDV= 260080630 LenX= 260080630 LenY= 260006748 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= 36856 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523351 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=689276399. 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= 36856 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 2.86D+02 6.30D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.37D+02 1.80D+00. 141 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.46D-01 7.22D-02. 141 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 8.65D-05 8.99D-04. 75 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 5.40D-09 6.07D-06. 6 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 3.82D-13 6.32D-08. 1 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 2.65D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 646 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.174 11.299 205.747 -2.271 -8.735 220.009 362.210 33.241 344.177 -1.989 -6.106 373.070 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5657.400S 2018-04-15T18:52:45.000+02:00 -76.49246 -18.83336 -18.78791 -18.78612 -18.78313 -18.74060 -10.05436 -9.99955 -9.97963 -9.95294 -9.95199 -9.95158 -9.91174 -9.90967 -9.90373 -9.90073 -9.89947 -9.89765 -9.89256 -9.88721 -6.46314 -4.68010 -4.67942 -4.67794 -1.03438 -0.96525 -0.95446 -0.92079 -0.87389 -0.78784 -0.75854 -0.71617 -0.70987 -0.70478 -0.67309 -0.64640 -0.64020 -0.62798 -0.61666 -0.59755 -0.56467 -0.53863 -0.53407 -0.52044 -0.47283 -0.46128 -0.45558 -0.44381 -0.43887 -0.43063 -0.42547 -0.42185 -0.40340 -0.39484 -0.39282 -0.39075 -0.38384 -0.37764 -0.37109 -0.36750 -0.36633 -0.36466 -0.35723 -0.35355 -0.35039 -0.34032 -0.33494 -0.33217 -0.32846 -0.32667 -0.31909 -0.31588 -0.31151 -0.30094 -0.29790 -0.29649 -0.29046 -0.28370 -0.26222 -0.25271 -0.25083 -0.24789 -0.24637 -0.23511 -0.23340 -0.22762 -0.10860 -0.06029 -0.03878 -0.02866 -0.00167 0.03369 0.03638 0.04627 0.04931 0.05673 0.06384 0.07599 0.07924 0.08306 0.09678 0.10096 0.10235 0.10574 0.11382 0.11938 0.12148 0.12412 0.12795 0.13323 0.13462 0.14132 0.14252 0.15282 0.15526 0.16113 0.16604 0.16783 0.17023 0.17053 0.17307 0.17682 0.18178 0.18364 0.18654 0.18763 0.19760 0.19930 0.20413 0.20627 0.21232 0.21608 0.21858 0.22204 0.22907 0.23342 0.24130 0.24730 0.25561 0.26577 0.27011 0.27435 0.27773 0.28153 0.28940 0.29036 0.30269 0.30923 0.31637 0.31889 0.32503 0.32917 0.33542 0.33697 0.34991 0.36235 0.36346 0.37303 0.37555 0.38480 0.39425 0.39662 0.40573 0.41621 0.41961 0.42585 0.42855 0.44463 0.45499 0.45571 0.46505 0.46740 0.47925 0.48314 0.48897 0.49807 0.50758 0.51230 0.52491 0.54528 0.54972 0.57366 0.59287 0.61034 0.64409 0.66149 0.68430 0.70153 0.70587 0.71501 0.76218 0.78244 0.78515 0.80221 0.82211 0.83774 0.85171 0.87351 0.88290 0.88809 0.90142 0.90946 0.92539 0.92893 0.94346 0.95111 0.96400 0.98174 0.98476 0.98795 1.00238 1.00608 1.02947 1.05085 1.05267 1.05658 1.06381 1.06922 1.07713 1.09176 1.10027 1.10572 1.11038 1.11473 1.12777 1.14278 1.14935 1.16368 1.17898 1.19559 1.20192 1.20692 1.21856 1.23090 1.24749 1.26161 1.27749 1.29030 1.32121 1.32445 1.33447 1.56292 1.60206 1.70582 1.74365 1.78696 4.68820 4.75747 4.78171 6.30676 6.84546 22.36694 22.39821 22.47191 22.48925 22.53725 22.59123 22.59402 22.59959 22.61366 22.62217 22.64034 22.64734 22.65229 22.72494 41.45991 41.50323 41.52041 41.54535 41.56060 166.68247 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Br P O O O O O 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 H H H H H H H H H H -0.029495 1.291862 -0.490237 -0.542002 -0.275607 -0.614945 -0.177583 -0.251215 -0.257348 0.365388 -0.209093 -0.246472 -0.373824 -0.344222 0.339221 -0.641934 -0.644049 -0.772899 -0.807606 -0.681160 -0.674116 0.208039 0.215257 0.205475 0.249745 0.217967 0.219279 0.227113 0.197058 0.237595 0.262756 0.237552 0.230992 0.267755 0.242871 0.258693 0.259805 0.229011 0.299298 0.235733 0.235079 0.213031 0.208328 0.228834 0.201709 0.226945 0.221416 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 Br P O O O O O C C C C C C C C C C C C C C -0.029495 1.291862 -0.490237 -0.542002 -0.275607 -0.614945 -0.177583 -0.251215 -0.257348 0.365388 0.214204 0.208747 0.063422 0.079949 0.339221 0.095969 0.097569 -0.025390 -0.037496 -0.030966 -0.024046 0.00000 -6.80494475e-01 -1.50928372e-01 -1.04615727e+00 2.20173884e+02 1.12988049e+01 2.05746831e+02 -2.27112830e+00 -8.73504321e+00 2.20009448e+02 -8.5887 -5.9437 -1.6933 -0.0015 -0.0015 -0.0014 10.0766 17.9566 22.5232 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.8139 17.2785 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