Gaussian 09 GINC-KIMIK2028 CBGUSER 000288961 EM64L-G09RevD.01 9-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 404.01069999999976 0 1 AuxInfo=1/0/N:9,10,17,16,21,19,22,14,13,18,6,15,20,8,7,5,12,11,4,2,1,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,22.1/rA:38BrBrO1CC3C3C3C3CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s4;s3s7s8;s1s7;s5;s8;s12;s13;s14s16;s15;s15;s2s18;s19;s20s21;s6;s9;s9;s9;s10;s10;s10;s12;s13;s14;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13900.inp" -scrdir="/scratch/" chk=000288961.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 000288961 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 79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 12 20 11 5 6 9 10 8 13 7 23 11 12 11 14 24 25 26 27 28 29 15 30 16 31 17 32 18 19 17 33 34 20 35 21 36 22 22 37 38 1.9901 1.9146 1.2173 1.5255 1.5154 1.5408 1.5408 1.4046 1.4052 1.3392 1.0961 1.4963 1.4999 1.4855 1.4072 1.0958 1.096 1.0976 1.0978 1.096 1.0956 1.5037 1.1276 1.3954 1.0893 1.3928 1.0952 1.4034 1.4044 1.4005 1.0904 1.0885 1.3947 1.0916 1.3974 1.0922 1.3962 1.3988 1.0904 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 9 4 4 8 4 4 7 6 6 11 5 5 11 4 4 4 24 24 25 4 4 4 27 27 28 3 3 7 1 1 1 7 7 15 5 5 16 8 8 17 12 12 18 13 13 17 14 14 16 15 15 20 15 15 21 2 2 18 19 19 22 20 20 21 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 6 9 10 9 10 10 8 13 13 7 23 23 11 12 12 11 14 14 24 25 26 25 26 26 27 28 29 28 29 29 7 8 8 7 15 30 15 30 30 16 31 31 17 32 32 18 19 19 17 33 33 16 34 34 20 35 35 21 36 36 18 22 22 22 37 37 21 38 38 113.353 109.0565 109.0279 107.1936 107.17 111.0416 121.554 119.5665 118.8794 124.9802 113.9569 121.062 121.5041 124.1157 114.3767 121.9875 120.2097 117.8027 111.7058 111.7844 111.2551 107.0322 107.2764 107.534 111.1888 111.7552 111.746 107.473 107.3273 107.1016 121.0788 122.3 116.621 110.4379 110.3128 103.328 112.2836 109.561 110.5551 120.6383 119.8842 119.4775 120.4239 118.7829 120.7932 121.7147 118.4542 119.8199 120.3583 119.8374 119.8043 119.4902 120.2926 120.2171 118.9197 120.4882 120.5889 120.1992 120.031 119.7682 118.9566 119.0751 121.9683 120.4619 119.8295 119.7087 118.6307 121.043 120.3263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 6 6 9 9 10 10 5 5 9 9 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 4 4 13 13 4 4 8 8 4 4 23 23 6 6 12 12 6 6 6 11 11 11 5 5 14 14 5 5 11 11 1 1 7 7 30 30 5 5 31 31 8 8 32 32 12 12 19 19 12 12 18 18 13 13 33 33 15 15 35 35 15 15 36 36 2 2 18 18 19 19 37 37 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 13 13 13 13 7 7 7 7 11 11 11 11 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 8 13 8 13 8 13 7 23 7 23 7 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 14 11 14 16 31 16 31 11 12 11 12 3 8 3 8 1 15 30 1 15 30 3 7 3 7 17 32 17 32 18 19 18 19 18 19 17 33 17 33 16 34 16 34 20 35 20 35 21 36 21 36 14 34 14 34 2 22 2 22 22 37 22 37 21 38 21 38 20 38 20 38 0.0114 179.9787 119.3382 -60.6945 -119.2659 60.7014 0.0191 -179.6573 -120.37 59.9536 120.3564 -59.3199 60.0904 179.9976 -59.7652 -176.8246 -56.9174 63.3197 -60.0726 59.8346 -179.9282 59.9597 -179.9463 -59.9427 -63.0938 57.0001 177.0038 -179.8604 -59.7664 60.2372 -0.0759 179.9091 179.9566 -0.0584 -179.9323 0.0443 0.0359 -179.9875 0.0155 179.2922 179.6703 -1.053 179.756 -0.0765 0.4134 -179.4191 48.7277 -74.8505 161.8994 -131.9493 104.4724 -18.7776 -179.7235 0.1068 0.2911 -179.8786 0.0444 -179.9377 -179.9699 0.0479 -49.0944 132.1274 74.5537 -104.2245 -162.7558 18.466 0.0013 179.9867 -179.9754 0.0099 -0.0067 -179.9895 179.9751 -0.0077 -178.6505 1.9975 0.1113 -179.2406 178.8519 -0.6948 0.0498 -179.4968 -0.0161 179.9667 179.9985 -0.0187 179.6603 -0.2261 -0.9884 179.1252 -0.1036 179.8952 179.4442 -0.557 -179.713 0.3578 0.1733 -179.7559 -0.0057 179.924 179.9955 -0.0748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 228 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 38 38 38 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= 13203 NPrTT= 66183 LenC2= 11959 LenP2D= 38458. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 254 RedAO= T EigKep= 2.92D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00230 0.00240 0.00348 0.00635 0.01141 0.01267 0.01452 0.01538 0.01627 0.01743 0.01976 0.02055 0.02064 0.02075 0.02082 0.02091 0.02114 0.02116 0.02117 0.02122 0.02126 0.02136 0.02144 0.02159 0.02259 0.04423 0.05161 0.05363 0.05449 0.05473 0.05538 0.05555 0.05903 0.07088 0.07342 0.11611 0.13322 0.14639 0.15468 0.15912 0.15991 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16007 0.16014 0.16041 0.16066 0.16088 0.17152 0.17778 0.19359 0.21947 0.22002 0.22495 0.22601 0.23223 0.23528 0.23915 0.24063 0.24378 0.24603 0.25005 0.25325 0.26139 0.27249 0.28393 0.29288 0.30227 0.30998 0.31653 0.32360 0.32868 0.33327 0.33936 0.34005 0.34130 0.34138 0.34145 0.34190 0.34223 0.34342 0.34582 0.34767 0.34769 0.34784 0.34873 0.34976 0.35078 0.40195 0.41378 0.41694 0.41863 0.44283 0.44994 0.45204 0.45709 0.45777 0.46171 0.46433 0.47727 0.55506 0.76390 RFO step: Lambda=-1.41023853D-07. 1 2 3 0.00231052 0.00000191 0.00000000 0.00000110 0.00000063 0.00000063 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.92845 3.71861 2.41132 2.89637 2.85968 2.95985 2.96278 2.69184 2.68063 2.57775 2.07714 2.82139 2.86748 2.81872 2.68721 2.08622 2.08907 2.08632 2.08567 2.08885 2.08652 2.86109 2.07943 2.66332 2.07071 2.65355 2.06870 2.68086 2.67893 2.67984 2.07061 2.06924 2.65669 2.06585 2.66470 2.07021 2.66510 2.67363 2.06910 2.06659 1.97060 1.92640 1.91895 1.87488 1.87029 1.90050 2.12108 2.09796 2.06409 2.20103 2.00860 2.07297 2.09885 2.19727 1.98699 2.12324 2.10163 2.05831 1.93109 1.92598 1.93798 1.88299 1.88964 1.89467 1.93552 1.92603 1.92946 1.89237 1.89183 1.88735 2.10494 2.12787 2.05036 1.94689 1.89531 1.77758 2.01233 1.90320 1.91389 2.11463 2.09204 2.07651 2.10437 2.05465 2.12417 2.11738 2.08179 2.08401 2.09845 2.09014 2.09459 2.08318 2.10181 2.09819 2.08104 2.09918 2.10296 2.10150 2.08525 2.09641 2.07424 2.07865 2.13029 2.10465 2.09698 2.08155 2.06487 2.10840 2.10990 0.03767 -3.11529 2.13633 -1.01664 -2.04992 1.08030 -0.03136 -3.13531 -2.15928 1.01996 2.08406 -1.01989 1.08405 -3.11647 -1.01474 -3.04390 -0.96124 1.14049 -1.02394 1.05872 -3.12274 1.03275 3.13002 -1.06608 -1.11495 0.98231 3.06940 -3.13787 -1.04061 1.04648 -0.00678 3.13370 -3.13721 0.00326 -3.13456 0.00724 -0.00398 3.13783 -0.00762 3.12054 3.09508 -0.05995 -3.09501 0.04106 0.05848 -3.08863 0.53013 -1.64208 2.47977 -2.62415 1.48682 -0.67451 3.10223 -0.03377 -0.03828 3.10892 -0.00035 -3.14143 3.14017 -0.00092 -1.50714 1.63722 0.69177 -2.44705 2.84747 -0.29136 0.00176 -3.13974 -3.14004 0.00164 -0.00194 3.13963 3.13913 -0.00249 3.13886 -0.00231 -0.00551 3.13651 3.14110 0.00681 0.00222 -3.13207 0.00125 -3.14032 -3.14044 0.00118 -3.14114 0.00501 0.00003 -3.13701 0.00175 -3.13543 3.13600 -0.00118 -3.13810 -0.00012 -0.00107 3.13691 -0.00233 -3.14031 3.13489 -0.00309 0.00001 -0.00005 -0.00008 0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00006 -0.00005 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00004 -0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 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0.00021 0.00006 -0.00024 -0.00003 -0.00027 -0.00006 0.00003 0.00005 0.00016 0.00018 -0.00015 -0.00004 0.00000 0.00011 0.00003 0.00009 0.00001 0.00007 0.00004 -0.00002 -0.00007 -0.00013 0.00028 -0.00031 -0.00007 -0.00003 -0.00014 -0.00002 0.00020 0.00005 -0.00004 0.00001 -0.00005 -0.00001 -0.00031 -0.00019 -0.00008 -0.00006 -0.00007 0.00000 -0.00003 -0.00008 -0.00011 -0.00010 0.00009 -0.00004 -0.00005 -0.00005 0.00000 0.00003 -0.00005 -0.00010 -0.00002 -0.00003 0.00000 -0.00003 -0.00007 0.00001 -0.00002 -0.00006 -0.00003 -0.00001 0.00026 0.00007 -0.00016 -0.00014 0.00000 -0.00004 -0.00010 0.00006 0.00004 -0.00023 0.00001 0.00023 -0.00002 -0.00015 0.00017 -0.00014 -0.00002 0.00017 0.00008 0.00012 0.00000 0.00000 -0.00013 -0.00008 -0.00011 0.00002 -0.00002 0.00001 0.00000 0.00010 -0.00010 -0.00010 0.00021 -0.00007 -0.00017 -0.00018 0.00024 0.00004 0.00010 -0.00008 0.00010 -0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00008 -0.00012 0.00005 0.00002 -0.00007 0.00003 0.00000 -0.00002 0.00010 -0.00004 -0.00006 0.00009 -0.00005 -0.00004 0.00011 0.00000 -0.00011 -0.00005 -0.00004 0.00009 0.00008 -0.00005 -0.00003 0.00033 0.00100 0.00037 0.00104 0.00027 0.00094 0.00020 -0.00024 0.00005 -0.00039 0.00016 -0.00028 -0.00014 -0.00002 -0.00003 0.00013 0.00025 0.00024 0.00004 0.00016 0.00015 -0.00054 -0.00058 -0.00046 -0.00077 -0.00081 -0.00068 -0.00058 -0.00062 -0.00050 -0.00036 -0.00004 -0.00102 -0.00069 -0.00001 0.00002 0.00064 0.00067 -0.00067 -0.00054 -0.00022 -0.00009 -0.00080 0.00061 -0.00091 0.00049 0.00253 0.00263 0.00229 0.00265 0.00275 0.00242 0.00133 -0.00010 0.00101 -0.00042 0.00027 0.00008 0.00059 0.00040 -0.00168 -0.00163 -0.00174 -0.00168 -0.00143 -0.00138 -0.00015 -0.00007 -0.00018 -0.00010 0.00023 -0.00001 0.00043 0.00018 -0.00019 -0.00063 -0.00025 -0.00068 0.00041 0.00003 0.00047 0.00009 -0.00029 -0.00005 -0.00037 -0.00013 0.00009 -0.00010 0.00052 0.00034 -0.00034 -0.00021 0.00004 0.00017 0.00004 0.00002 0.00023 0.00021 -0.00001 0.00002 -0.00014 -0.00012 3.92873 3.71829 2.41125 2.89634 2.85954 2.95983 2.96298 2.69189 2.68059 2.57776 2.07709 2.82138 2.86717 2.81853 2.68713 2.08616 2.08900 2.08632 2.08564 2.08877 2.08641 2.86099 2.07953 2.66328 2.07066 2.65350 2.06870 2.68088 2.67888 2.67974 2.07059 2.06921 2.65669 2.06582 2.66464 2.07022 2.66507 2.67357 2.06907 2.06658 1.97086 1.92646 1.91878 1.87474 1.87029 1.90046 2.12098 2.09802 2.06413 2.20080 2.00861 2.07320 2.09883 2.19713 1.98716 2.12310 2.10161 2.05848 1.93117 1.92610 1.93798 1.88298 1.88951 1.89460 1.93541 1.92605 1.92944 1.89239 1.89182 1.88745 2.10484 2.12777 2.05057 1.94682 1.89514 1.77740 2.01257 1.90324 1.91399 2.11456 2.09214 2.07649 2.10435 2.05468 2.12416 2.11741 2.08188 2.08389 2.09851 2.09016 2.09452 2.08321 2.10180 2.09817 2.08114 2.09914 2.10291 2.10159 2.08520 2.09637 2.07435 2.07865 2.13018 2.10460 2.09694 2.08163 2.06495 2.10836 2.10987 0.03800 -3.11429 2.13670 -1.01559 -2.04965 1.08124 -0.03116 -3.13555 -2.15923 1.01956 2.08422 -1.02017 1.08391 -3.11649 -1.01477 -3.04377 -0.96098 1.14073 -1.02390 1.05888 -3.12259 1.03221 3.12943 -1.06654 -1.11572 0.98150 3.06872 -3.13845 -1.04123 1.04598 -0.00714 3.13366 -3.13823 0.00257 -3.13457 0.00726 -0.00334 3.13849 -0.00829 3.12000 3.09486 -0.06004 -3.09581 0.04166 0.05757 -3.08814 0.53266 -1.63945 2.48207 -2.62150 1.48957 -0.67209 3.10355 -0.03386 -0.03727 3.10850 -0.00008 -3.14135 3.14075 -0.00052 -1.50883 1.63559 0.69003 -2.44874 2.84603 -0.29274 0.00161 -3.13981 -3.14022 0.00155 -0.00171 3.13962 3.13955 -0.00231 3.13867 -0.00294 -0.00575 3.13583 3.14151 0.00684 0.00269 -3.13198 0.00096 -3.14037 -3.14081 0.00105 -3.14105 0.00491 0.00056 -3.13667 0.00141 -3.13564 3.13604 -0.00101 -3.13806 -0.00010 -0.00084 3.13712 -0.00234 -3.14030 3.13475 -0.00321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000016 0.009323 0.002310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.100242e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 12 20 11 5 6 9 10 8 13 7 23 11 12 11 14 24 25 26 27 28 29 15 30 16 31 17 32 18 19 17 33 34 20 35 21 36 22 22 37 38 2.0788 1.9678 1.276 1.5327 1.5133 1.5663 1.5678 1.4245 1.4185 1.3641 1.0992 1.493 1.5174 1.4916 1.422 1.104 1.1055 1.104 1.1037 1.1054 1.1041 1.514 1.1004 1.4094 1.0958 1.4042 1.0947 1.4186 1.4176 1.4181 1.0957 1.095 1.4059 1.0932 1.4101 1.0955 1.4103 1.4148 1.0949 1.0936 -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 = -0.0001|-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 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 5 5 5 6 6 9 4 4 8 4 4 7 6 6 11 5 5 11 4 4 4 24 24 25 4 4 4 27 27 28 3 3 7 1 1 1 7 7 15 5 5 16 8 8 17 12 12 18 13 13 17 14 14 16 15 15 20 15 15 21 2 2 18 19 19 22 20 20 21 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 6 9 10 9 10 10 8 13 13 7 23 23 11 12 12 11 14 14 24 25 26 25 26 26 27 28 29 28 29 29 7 8 8 7 15 30 15 30 30 16 31 31 17 32 32 18 19 19 17 33 33 16 34 34 20 35 35 21 36 36 18 22 22 22 37 37 21 38 38 112.907 110.3744 109.9476 107.423 107.1595 108.8906 121.529 120.2042 118.2637 126.1096 115.0843 118.7723 120.2553 125.8946 113.8462 121.6527 120.4147 117.9326 110.6434 110.3505 111.0381 107.8872 108.2684 108.5569 110.897 110.3533 110.5497 108.4249 108.3937 108.1375 120.6043 121.9177 117.4772 111.5488 108.5931 101.8477 115.2978 109.0455 109.658 121.1596 119.8651 118.9753 120.5713 117.7226 121.7061 121.317 119.2779 119.4049 120.2326 119.756 120.0114 119.3577 120.4247 120.2176 119.2346 120.2744 120.491 120.4071 119.476 120.1155 118.8453 119.0976 122.0565 120.5875 120.1481 119.2638 118.3085 120.8025 120.8886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 6 6 9 9 10 10 5 5 9 9 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 4 4 13 13 4 4 8 8 4 4 23 23 6 6 12 12 6 6 6 11 11 11 5 5 14 14 5 5 11 11 1 1 7 7 30 30 5 5 31 31 8 8 32 32 12 12 19 19 12 12 18 18 13 13 33 33 15 15 35 35 15 15 36 36 2 2 18 18 19 19 37 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 13 13 13 13 7 7 7 7 11 11 11 11 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 8 13 8 13 8 13 7 23 7 23 7 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 11 14 11 14 16 31 16 31 11 12 11 12 3 8 3 8 1 15 30 1 15 30 3 7 3 7 17 32 17 32 18 19 18 19 18 19 17 33 17 33 16 34 16 34 20 35 20 35 21 36 21 36 14 34 14 34 2 22 2 22 22 37 22 37 21 38 21 38 20 38 20 2.1584 -178.4932 122.4025 -58.2491 -117.4518 61.8966 -1.7968 -179.6403 -123.7174 58.4392 119.408 -58.4354 62.1117 -178.5604 -58.1403 -174.4026 -55.0748 65.3453 -58.6675 60.6603 -178.9196 59.1725 179.3367 -61.0821 -63.882 56.2822 175.8635 -179.7866 -59.6224 59.9589 -0.3883 179.5476 -179.7489 0.187 -179.5972 0.4147 -0.2278 179.7842 -0.4365 178.7936 177.3352 -3.4348 -177.331 2.3524 3.3509 -176.9657 30.3745 -94.0845 142.0806 -150.3526 85.1884 -38.6465 177.7444 -1.9346 -2.1931 178.1279 -0.02 -179.9909 179.9183 -0.0526 -86.353 93.8055 39.6357 -140.2058 163.1477 -16.6937 0.1008 -179.894 -179.911 0.0942 -0.1109 179.8875 179.8588 -0.1428 179.8433 -0.1325 -0.3155 179.7087 179.9718 0.39 0.1273 -179.4546 0.0716 -179.9269 -179.9337 0.0678 -179.9739 0.2869 0.0018 -179.7374 0.1002 -179.6471 179.6794 -0.0679 -179.7999 -0.0067 -0.0613 179.7319 -0.1338 -179.9268 179.6157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.01069999999976 AuxInfo=1/0/N:9,10,17,16,21,19,22,14,13,18,6,15,20,8,7,5,12,11,4,2,1,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,22.1/rA:38BrBrO1CC3C3C3C3CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s4;s3s7s8;s1s7;s5;s8;s12;s13;s14s16;s15;s15;s2s18;s19;s20s21;s6;s9;s9;s9;s10;s10;s10;s12;s13;s14;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.734337 0.000000 4.410736 7.572798 0.000000 4.681748 6.623865 4.207211 0.000000 5.490583 7.707037 3.636482 1.525489 0.000000 3.264630 5.641072 3.570623 1.515400 2.540919 0.000000 2.880110 5.875459 2.366716 2.533139 2.903728 1.339196 0.000000 5.247829 7.880249 2.370840 2.557863 1.404618 2.867818 2.537249 0.000000 5.620218 6.080564 5.233795 1.540762 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3.764718 5.626302 6.721669 7.263520 4.229848 2.530065 7.773189 6.423762 1.417627 8.361533 7.767383 2.448888 0.000000 4.856008 1.967801 5.200177 5.929430 6.380082 4.873695 4.394709 6.005373 5.793971 7.254406 5.046277 3.836189 7.557280 6.912106 2.436616 8.288474 8.003604 1.405860 2.801294 0.000000 4.912424 4.245254 4.938484 7.159319 7.399128 5.893960 4.933550 6.624233 7.483661 8.368107 5.335634 3.831733 8.686118 7.334004 2.453895 9.231999 8.624768 2.827932 1.410101 2.425521 0.000000 5.397821 2.925812 5.541519 7.073459 7.395638 5.928568 5.206652 6.805379 7.097291 8.380221 5.698145 4.361360 8.604587 7.568612 2.847564 9.212958 8.746640 2.463751 2.453667 1.410309 1.414823 0.000000 2.802172 5.683651 4.525378 2.215526 3.525650 1.099177 2.124221 3.971403 2.767842 2.763415 3.474493 2.796226 4.749500 5.392713 3.615151 5.979643 6.253059 3.545791 4.984484 4.873700 6.001932 5.972455 0.000000 6.550731 6.733740 6.145278 2.211613 2.817574 3.452880 4.563509 4.131228 1.103978 2.782227 4.903017 5.901333 2.824461 5.105615 6.401460 4.114496 5.106644 5.812723 7.773687 6.791311 8.521099 8.101732 3.769146 0.000000 5.249381 5.776374 6.029858 2.208993 3.505451 2.687732 3.949561 4.573437 1.105487 2.794896 4.806369 4.989102 4.123585 5.832880 5.417939 5.478723 6.215847 4.763759 6.830947 5.778539 7.565591 7.124973 2.508523 1.786216 0.000000 5.708865 5.025185 5.170700 2.216681 2.791846 2.782262 3.612728 3.634742 1.104032 3.524316 4.032384 4.774430 3.383530 4.707288 4.947630 4.509284 5.076364 4.188606 6.277161 5.062423 6.882189 6.372805 3.166741 1.789353 1.793829 0.000000 4.940660 8.470504 4.996900 2.216004 2.790808 2.763973 3.544314 3.565951 3.522679 1.103689 3.912322 4.736634 3.436826 4.646160 6.009322 4.541725 5.059575 6.263031 7.227686 7.632499 8.442326 8.636168 3.141805 3.804267 3.810662 4.391208 0.000000 4.797647 7.800644 5.955883 2.210315 3.501769 2.693536 3.930508 4.544352 2.786658 1.105373 4.759053 4.990056 4.137369 5.803724 6.035859 5.482745 6.201348 5.969308 7.383118 7.265300 8.462474 8.426814 2.512926 3.117771 2.575345 3.811075 1.791971 0.000000 6.188562 8.523980 6.051526 2.211911 2.801086 3.451178 4.533443 4.080570 2.791943 1.104141 4.837826 5.888397 2.837254 5.051812 6.917401 4.107993 5.071163 6.823082 8.246042 8.080820 9.309180 9.251662 3.772063 2.568495 3.146351 3.806794 1.790620 1.789091 0.000000 2.543968 6.342185 2.429000 4.660767 4.874682 3.358393 2.145485 4.083545 5.729046 5.410075 2.622745 1.100389 6.257945 5.006575 2.150355 6.889151 6.357937 3.437911 2.606058 4.575891 4.007585 4.831232 3.704793 6.704173 5.939678 5.665101 5.081142 5.642847 6.426696 0.000000 7.456479 8.338571 5.838863 2.760763 2.181967 4.239885 4.997487 3.438642 2.923966 2.982493 4.721855 6.510403 1.095773 3.911790 7.259954 2.164093 3.437166 7.010497 8.510125 8.080445 9.404460 9.226439 4.950882 2.304259 3.850934 3.418604 3.521189 3.887143 2.369097 7.009956 0.000000 6.892936 8.032268 2.463482 4.740600 3.444435 4.875150 4.136306 2.160745 5.739027 5.687207 2.653000 5.047873 3.910288 1.094710 5.589749 3.442633 2.187680 6.041197 6.132700 6.925203 7.009502 7.385454 5.957488 6.101093 6.679207 5.512658 5.425247 6.639729 6.035432 4.843061 5.006026 0.000000 9.073968 9.615837 6.151704 4.731076 3.450882 5.979950 6.273106 3.918414 5.099067 5.121660 5.409154 7.733960 2.172507 3.430354 8.408953 1.095720 2.183122 8.307211 9.437235 9.254141 10.275156 10.204699 6.910373 4.594629 6.145931 5.229351 5.286410 6.159272 4.604165 7.981213 2.484022 4.355197 0.000000 8.876662 9.506035 4.896885 5.484959 3.952392 6.244251 5.976229 3.448989 6.204567 6.186239 4.670645 7.191550 3.443626 2.174414 7.768170 2.184737 1.094995 7.941271 8.486036 8.795377 9.289160 9.445891 7.325423 6.110205 7.283486 6.080575 6.062971 7.267817 6.073048 7.154071 4.338734 2.534082 2.517255 0.000000 3.715112 3.013060 4.391601 3.855077 4.566060 2.833324 2.769984 4.519359 3.744833 5.122838 3.747613 2.778770 5.777548 5.694470 2.184346 6.728225 6.696742 1.093202 3.443105 2.175127 3.921102 3.450671 2.799581 4.803399 3.693183 3.208633 5.585554 5.106098 5.949031 3.811044 6.185667 5.993491 7.692218 7.640999 0.000000 3.807549 5.864569 3.778283 6.587559 6.760375 5.236631 4.050573 5.843053 7.345338 7.552702 4.376776 2.721963 8.118695 6.550643 2.176733 8.635402 7.940584 3.440018 1.095510 3.896789 2.176855 3.445368 5.434284 8.381423 7.489822 7.001452 7.356526 7.709184 8.560066 2.348520 8.911078 6.144542 9.724556 8.607351 4.347605 0.000000 5.707162 5.097193 5.594317 8.180105 8.347937 6.907007 5.873609 7.476717 8.556361 9.368404 6.163029 4.705796 9.625802 8.074932 3.446101 10.091083 9.384714 3.922834 2.176717 3.418244 1.094921 2.171427 7.029775 9.587298 8.655083 7.948840 9.380222 9.479526 10.319154 4.691710 10.388435 7.633600 11.134097 9.975128 5.015991 2.509678 0.000000 6.428973 3.029426 6.514304 8.034644 8.331886 6.948008 6.268389 7.751176 7.938698 9.374893 6.706127 5.454949 9.484332 8.442947 3.941134 10.050719 9.574885 3.452488 3.448062 2.182767 2.187756 1.093590 6.973116 8.906687 7.951318 7.144554 9.675972 9.409787 10.214038 5.903643 10.089706 8.232849 11.008965 10.226045 4.350234 4.353423 2.511530 0.000000 0.2147069 0.1221991 0.1013633 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13203 NPrTT= 66183 LenC2= 11923 LenP2D= 38241. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 254 RedAO= T EigKep= 3.01D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -834.151034070447 -834.209626407748 -0.058592337301 -834.411917324809 -0.202290917061 -831.538308593817 2.873608730992 -834.170467984773 -2.632159390956 -834.483482268905 -0.313014284132 -834.499058886669 -0.015576617764 -834.500486728084 -0.001427841415 -834.500688337992 -0.000201609908 -834.500693655067 -0.000005317075 -834.500697216928 -0.000003561861 -834.500697389839 -0.000000172911 -834.500697399420 -0.000000009581 -834.500697400890 -0.000000001469 -834.500697401159 -0.000000000270 -834.500697401204 -0.000000000045 -834.500697401 16 8.134779824168e+02 -5.185417573301e+03 1.909161266630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916087. IVT= 215222 IEndB= 215222 NGot= 939524096 MDV= 414898570 LenX= 414898570 LenY= 414833613 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.29405739e+00 -5.54226976e-01 -9.69225099e-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 35 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004070596 -0.008256111 0.019040852 -0.007382274 -0.016996352 -0.004165378 -0.021364972 0.076796599 0.010519234 -0.003493097 0.006451652 0.001293656 -0.005905074 -0.008499147 0.002341256 0.013078385 -0.019694044 -0.008364795 0.001091571 0.019436516 0.004226976 -0.003815033 0.004378040 0.002044538 -0.001922991 -0.005166596 -0.007437993 0.003857490 -0.005203284 0.006550935 0.017429770 -0.071110995 -0.009111288 -0.000529407 0.020525539 0.003217132 0.001184205 -0.005693558 -0.000588112 -0.000523662 0.012129220 0.000344628 -0.000361435 0.004839242 0.004044401 0.010191323 -0.005036399 -0.004629245 0.003630966 0.009445390 -0.001370566 0.002540284 -0.006006754 0.000476350 0.003576799 0.008484805 0.002771259 0.002544315 0.000670810 0.001507710 -0.003167341 0.007727094 -0.005220383 -0.008467919 0.002254930 -0.008110247 -0.000984533 -0.000232576 0.002142066 0.005382351 -0.001924876 -0.001263597 -0.004123647 -0.004605138 0.003113122 -0.002090537 0.003282462 -0.002435169 0.000475969 0.003079069 0.003158417 -0.005098546 -0.004532926 0.000760810 0.004527095 -0.001839774 -0.003254064 0.000274446 -0.014541843 -0.008074741 0.001627206 -0.003522232 -0.000805559 -0.001209243 -0.000706370 0.000487536 0.003234365 -0.001029964 -0.001455550 0.002813349 0.003227343 -0.001172804 -0.000953706 -0.000748448 0.000966555 0.001520761 0.001410105 0.001473067 -0.001565766 0.002240061 -0.001637327 -0.001950871 -0.001031491 -0.001383682 0.076796599 0.011837745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -834.514837067571 -834.514985213855 -0.000148146284 -834.514983815029 0.000001398826 -834.514986002865 -0.000002187836 -834.514986215047 -0.000000212182 -834.514986248905 -0.000000033858 -834.514986257911 -0.000000009006 -834.514986258128 -0.000000000217 -834.514986258201 -0.000000000073 -834.514986258243 -0.000000000042 -834.514986258 10 8.124704642143e+02 -5.151257726263e+03 1.892717656732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916087. IVT= 215222 IEndB= 215222 NGot= 939524096 MDV= 414898570 LenX= 414898570 LenY= 414833613 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= 32385 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 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 -18.755637 -9.994039 -9.973949 -9.970352 -9.951062 -9.940470 -9.938977 -9.937403 -9.936529 -9.928923 -9.928685 -9.927568 -9.926094 -9.925470 -9.921960 -9.921539 -9.920403 -9.918192 -9.908442 -9.907316 -0.949450 -0.814822 -0.809379 -0.781108 -0.763459 -0.746695 -0.718726 -0.702427 -0.694578 -0.684647 -0.679412 -0.637850 -0.633012 -0.600450 -0.577144 -0.570479 -0.556109 -0.534571 -0.524675 -0.482417 -0.476224 -0.464681 -0.448109 -0.433926 -0.428828 -0.413362 -0.406693 -0.404991 -0.395494 -0.393091 -0.391077 -0.384187 -0.381503 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0.09480 -0.97555 0.77368 -1.09476 -1.90117 -0.39938 -0.18504 -0.05411 -0.02565 -0.95477 -0.07374 -0.07900 -0.02270 0.04771 0.12309 -0.00178 0.09546 -0.02446 -0.00548 -0.00670 -0.03959 0.06383 0.04659 -0.02705 -0.02976 0.01530 -0.03477 -0.07360 -0.01540 -0.00446 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 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 1.21522 0.76805 1.32105 1.22338 1.10066 0.52255 0.44547 0.34860 0.02957 0.03289 0.02262 1.21423 0.78578 1.36346 1.14953 1.14766 0.54678 0.36834 0.36692 0.02792 0.01605 0.01686 1.13254 0.85914 0.97458 0.86870 1.23678 1.07463 1.05202 0.40316 0.23604 0.38039 1.17433 0.81383 0.72183 0.58741 0.86260 0.86920 0.86012 0.09961 -0.03498 0.04434 1.17441 0.81370 0.75478 0.44625 0.88427 0.90437 0.78687 -0.05150 -0.36500 0.12568 1.17448 0.81373 0.75540 0.56393 0.87360 0.93837 0.75550 0.13592 0.12535 0.20220 1.17438 0.81381 0.75084 0.41485 0.86169 0.92189 0.81010 -0.11407 -0.12665 0.13773 1.17433 0.81374 0.74814 0.50721 0.87939 0.91643 0.81884 0.01125 -0.14274 0.17037 1.17428 0.81425 0.72550 0.71750 0.92717 0.87646 0.89277 0.22125 0.18172 0.17730 1.17428 0.81425 0.72587 0.71358 0.90168 0.91477 0.87860 0.18101 0.23067 0.16402 1.17456 0.81354 0.78258 0.43968 0.87950 0.86110 0.74577 0.14742 0.12039 0.18431 1.17448 0.81386 0.71424 0.95714 0.87537 0.88300 0.79206 0.13028 0.36277 0.14518 1.17435 0.81398 0.75082 0.54447 0.88740 0.93472 0.80297 0.09253 0.22143 0.19768 1.17439 0.81396 0.75532 0.56440 0.88483 0.95025 0.77168 0.08556 0.19490 0.17851 1.17441 0.81392 0.76014 0.35847 0.85596 0.88109 0.84295 -0.02710 -0.17276 -0.08729 1.17443 0.81409 0.75690 0.54365 0.90118 0.91218 0.78386 0.17179 -0.01621 0.21034 1.17440 0.81413 0.75367 0.54599 0.89152 0.91998 0.79782 0.08413 0.04994 0.21239 1.17436 0.81391 0.75383 0.54690 0.87530 0.89573 0.85179 0.12098 0.19952 0.04099 1.17439 0.81404 0.75462 0.56413 0.85617 0.88233 0.87231 0.13160 0.17119 0.17070 1.17454 0.81394 0.74803 0.67779 0.90313 0.81482 0.80415 0.10516 0.06871 0.08912 1.17441 0.81413 0.75710 0.52218 0.87250 0.88249 0.85012 0.14343 0.14472 0.05256 1.17440 0.81409 0.75682 0.53656 0.87516 0.85763 0.87684 0.15873 0.01463 0.14782 0.51122 0.21951 0.51186 0.25951 0.51043 0.26849 0.50952 0.24926 0.50939 0.24856 0.51041 0.26764 0.51176 0.26023 0.50681 0.15198 0.51744 0.24027 0.51000 0.20100 0.51566 0.25266 0.51523 0.24596 0.51281 0.22583 0.51388 0.24626 0.51437 0.24754 0.51196 0.23404 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 Br Br O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.030067 -0.003527 -0.217983 0.001725 0.526165 -0.338480 0.355426 0.103051 -0.708199 -0.698722 -0.148858 -0.848389 -0.420352 -0.373814 0.600208 -0.252215 -0.243972 -0.273302 -0.391483 -0.199391 -0.213643 -0.212688 0.269273 0.228627 0.221077 0.241224 0.242052 0.221953 0.228012 0.341217 0.242295 0.288993 0.231677 0.238810 0.261354 0.239858 0.238095 0.253994 0.00000 1.20864799e+00 -6.03884972e-01 -4.13521141e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0721 -1.5349 -1.0511 3.5914 -131.1768 -142.0759 -155.4308 -14.0410 -2.2944 -2.2507 11.7177 0.8186 -12.5363 -14.0410 -2.2944 -2.2507 192.1160 64.3163 -2.1192 59.9011 77.8235 -42.0813 73.9032 33.1427 3.0115 -6.7693 -7257.3185 -2015.0305 -2593.5865 -246.1306 -221.1772 -13.2050 -40.4052 -105.1790 -19.4046 -1490.0257 -1705.6853 -722.8337 -73.0898 -88.0738 10.7070 0 -834.5149863 5.108E-9 3.424E-5 8.7117992,0.6086356,-9.3204349,-10.4391087,-1.7058293,-1.6733557 C01 [X(C19H16Br2O1)] 1.208648 -0.603885 -0.4135211 @ -0.000009549 -0.000004281 0.000005811 -0.000003008 0.000038066 0.000029121 -0.000008369 -0.000082582 -0.000049233 -0.000049711 0.000090299 -0.000028148 0.000064602 -0.000017191 0.000031075 -0.000031253 -0.000049186 0.000042545 -0.000081572 0.000005747 -0.000057723 -0.000055758 0.000085618 -0.000041713 -0.000005103 -0.000017084 0.000022424 0.000035558 -0.000051493 0.000009321 0.000108399 0.000033103 0.000128351 0.000060389 -0.000051079 -0.000068584 -0.000006125 -0.000012362 -0.000015968 0.000006755 -0.000029703 0.000012040 -0.000009034 0.000027251 0.000066111 -0.000026883 0.000028086 0.000013470 0.000003610 -0.000019263 0.000010558 -0.000032523 0.000003840 0.000006162 0.000013442 -0.000028380 -0.000050164 0.000014738 -0.000055076 -0.000066576 -0.000028385 -0.000018420 -0.000002202 0.000027234 0.000018322 0.000040435 0.000020747 -0.000006148 -0.000018610 -0.000014611 0.000012047 -0.000012036 0.000008145 0.000014752 -0.000028006 0.000007674 -0.000000994 -0.000008498 0.000001205 -0.000006466 -0.000011280 0.000012275 0.000016315 -0.000012553 -0.000028164 0.000014194 0.000011199 -0.000001907 0.000016403 0.000028141 -0.000001277 0.000021196 -0.000015932 0.000001119 0.000005567 0.000004831 -0.000005488 0.000015027 0.000000047 -0.000004721 0.000000357 0.000014295 0.000009169 0.000016192 -0.000009670 -0.000002923 -0.000005264 0.000005232 0.000010534 -0.000005834 0.000011719 0.000000769 -0.000001576 0.000004004 404.01069999999976 AuxInfo=1/0/N:9,10,17,16,21,19,22,14,13,18,6,15,20,8,7,5,12,11,4,2,1,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,22.1/rA:38BrBrO1CC3C3C3C3CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s4;s3s7s8;s1s7;s5;s8;s12;s13;s14s16;s15;s15;s2s18;s19;s20s21;s6;s9;s9;s9;s10;s10;s10;s12;s13;s14;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000288961 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H16Br2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 404.01069999999976 0 1 AuxInfo=1/0/N:9,10,17,16,21,19,22,14,13,18,6,15,20,8,7,5,12,11,4,2,1,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,22.1/rA:38BrBrO1CC3C3C3C3CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s4;s3s7s8;s1s7;s5;s8;s12;s13;s14s16;s15;s15;s2s18;s19;s20s21;s6;s9;s9;s9;s10;s10;s10;s12;s13;s14;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14798.inp" -scrdir="/scratch/" chk=000288961-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 000288961 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 79 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000182 0.000062 0.060935 0.021844 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.717772e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1611.5546017364 254 582 254 76 76 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 38 38 38 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 0 404.01069999999976 AuxInfo=1/0/N:9,10,17,16,21,19,22,14,13,18,6,15,20,8,7,5,12,11,4,2,1,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,22.1/rA:38BrBrO1CC3C3C3C3CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s4;s3s7s8;s1s7;s5;s8;s12;s13;s14s16;s15;s15;s2s18;s19;s20s21;s6;s9;s9;s9;s10;s10;s10;s12;s13;s14;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.299414 0.000000 4.697732 6.704075 0.000000 4.734977 6.513183 4.284225 0.000000 5.657166 7.041741 3.709164 1.532695 0.000000 3.280814 5.775336 3.631594 1.513276 2.538649 0.000000 2.990206 5.678616 2.407719 2.565890 2.930440 1.364089 0.000000 5.480007 6.960676 2.421909 2.581013 1.424459 2.872658 2.551277 0.000000 5.523099 5.890957 5.393017 1.566283 2.544400 2.482468 3.610935 3.675523 0.000000 5.087475 7.861563 5.299834 1.567837 2.539073 2.479535 3.578667 3.634017 2.549798 0.000000 4.302723 6.332213 1.276014 3.008935 2.546358 2.478333 1.493015 1.491602 4.152229 4.087735 0.000000 2.078846 5.468407 2.772216 3.988136 4.442125 2.567172 1.517405 3.893050 4.869273 4.857086 2.522583 0.000000 7.031834 8.002674 4.861764 2.559093 1.418528 3.860289 4.348692 2.440280 3.091537 3.115752 3.825461 5.858703 0.000000 6.736521 7.850580 2.837991 3.884941 2.470249 4.293732 3.842204 1.422009 4.844755 4.805750 2.496827 5.017910 2.816172 0.000000 2.936145 4.249915 3.374537 4.827000 5.237721 3.477990 2.560904 4.646507 5.334577 5.942781 3.329653 1.514022 6.605823 5.653067 0.000000 8.040438 8.780110 5.078906 3.863127 2.463216 5.000282 5.204748 2.822715 4.410675 4.419894 4.313457 6.651759 1.409367 2.436253 7.341112 0.000000 7.916689 8.713944 4.241962 4.389997 2.857406 5.180360 5.005391 2.454599 5.148315 5.130828 3.797586 6.300954 2.451535 1.404199 6.933397 1.418110 0.000000 3.679678 2.918564 4.194070 4.678959 5.214241 3.514944 3.032979 4.883836 4.757063 5.942777 3.866387 2.556877 6.480903 5.939190 1.418647 7.301181 7.069550 0.000000 3.737965 4.769085 3.850637 6.167564 6.424161 4.830997 3.764718 5.626303 6.721669 7.263520 4.229848 2.530064 7.773189 6.423762 1.417627 8.361533 7.767383 2.448888 0.000000 4.856008 1.967801 5.200177 5.929429 6.380081 4.873695 4.394709 6.005372 5.793970 7.254407 5.046277 3.836188 7.557279 6.912106 2.436616 8.288474 8.003604 1.405860 2.801295 0.000000 4.912424 4.245254 4.938484 7.159319 7.399128 5.893959 4.933550 6.624232 7.483661 8.368107 5.335634 3.831733 8.686117 7.334003 2.453894 9.231998 8.624768 2.827931 1.410101 2.425521 0.000000 5.397821 2.925812 5.541520 7.073459 7.395638 5.928568 5.206652 6.805379 7.097291 8.380222 5.698145 4.361360 8.604587 7.568612 2.847564 9.212958 8.746641 2.463751 2.453668 1.410309 1.414823 0.000000 2.802172 5.683652 4.525378 2.215526 3.525650 1.099177 2.124221 3.971403 2.767842 2.763415 3.474493 2.796226 4.749500 5.392713 3.615151 5.979643 6.253059 3.545792 4.984484 4.873701 6.001932 5.972456 0.000000 6.550731 6.733741 6.145279 2.211613 2.817573 3.452881 4.563510 4.131228 1.103978 2.782227 4.903018 5.901334 2.824460 5.105615 6.401460 4.114496 5.106645 5.812723 7.773687 6.791312 8.521099 8.101732 3.769146 0.000000 5.249381 5.776375 6.029858 2.208992 3.505450 2.687731 3.949561 4.573436 1.105487 2.794896 4.806369 4.989101 4.123584 5.832880 5.417939 5.478723 6.215847 4.763759 6.830947 5.778538 7.565591 7.124973 2.508522 1.786216 0.000000 5.708864 5.025185 5.170700 2.216681 2.791845 2.782262 3.612729 3.634742 1.104031 3.524316 4.032384 4.774430 3.383529 4.707288 4.947630 4.509284 5.076365 4.188607 6.277162 5.062423 6.882189 6.372805 3.166741 1.789353 1.793828 0.000000 4.940660 8.470505 4.996901 2.216005 2.790809 2.763974 3.544315 3.565952 3.522680 1.103689 3.912323 4.736635 3.436826 4.646160 6.009323 4.541725 5.059576 6.263031 7.227687 7.632500 8.442326 8.636169 3.141805 3.804267 3.810662 4.391208 0.000000 4.797647 7.800644 5.955884 2.210315 3.501769 2.693536 3.930508 4.544352 2.786658 1.105373 4.759053 4.990056 4.137369 5.803723 6.035860 5.482744 6.201347 5.969308 7.383118 7.265300 8.462474 8.426814 2.512926 3.117770 2.575345 3.811075 1.791971 0.000000 6.188562 8.523981 6.051527 2.211911 2.801086 3.451178 4.533443 4.080570 2.791944 1.104141 4.837826 5.888397 2.837254 5.051812 6.917401 4.107992 5.071163 6.823082 8.246042 8.080820 9.309180 9.251662 3.772063 2.568495 3.146351 3.806794 1.790620 1.789091 0.000000 2.543968 6.342185 2.429000 4.660767 4.874681 3.358393 2.145484 4.083545 5.729046 5.410075 2.622745 1.100389 6.257945 5.006575 2.150355 6.889151 6.357937 3.437911 2.606058 4.575892 4.007585 4.831232 3.704793 6.704173 5.939678 5.665101 5.081142 5.642847 6.426696 0.000000 7.456479 8.338571 5.838864 2.760763 2.181967 4.239885 4.997487 3.438642 2.923965 2.982493 4.721856 6.510403 1.095773 3.911790 7.259954 2.164094 3.437166 7.010496 8.510125 8.080445 9.404460 9.226438 4.950881 2.304258 3.850934 3.418603 3.521190 3.887142 2.369097 7.009956 0.000000 6.892936 8.032269 2.463482 4.740601 3.444436 4.875150 4.136306 2.160745 5.739028 5.687207 2.653001 5.047874 3.910289 1.094711 5.589749 3.442633 2.187680 6.041197 6.132700 6.925203 7.009502 7.385455 5.957489 6.101094 6.679207 5.512658 5.425247 6.639729 6.035432 4.843061 5.006026 0.000000 9.073968 9.615837 6.151705 4.731076 3.450882 5.979950 6.273106 3.918414 5.099066 5.121659 5.409154 7.733961 2.172507 3.430354 8.408954 1.095720 2.183122 8.307211 9.437236 9.254141 10.275156 10.204700 6.910373 4.594629 6.145931 5.229351 5.286410 6.159271 4.604165 7.981213 2.484022 4.355197 0.000000 8.876662 9.506035 4.896885 5.484959 3.952392 6.244251 5.976228 3.448989 6.204566 6.186239 4.670644 7.191550 3.443627 2.174414 7.768170 2.184737 1.094994 7.941270 8.486036 8.795376 9.289159 9.445891 7.325422 6.110205 7.283486 6.080575 6.062972 7.267817 6.073048 7.154070 4.338734 2.534081 2.517256 0.000000 3.715111 3.013061 4.391601 3.855076 4.566059 2.833323 2.769983 4.519358 3.744833 5.122838 3.747612 2.778769 5.777548 5.694469 2.184346 6.728224 6.696742 1.093202 3.443106 2.175127 3.921102 3.450671 2.799581 4.803399 3.693182 3.208633 5.585555 5.106098 5.949031 3.811043 6.185666 5.993491 7.692218 7.640999 0.000000 3.807549 5.864569 3.778282 6.587559 6.760375 5.236631 4.050572 5.843053 7.345338 7.552702 4.376775 2.721963 8.118695 6.550643 2.176733 8.635402 7.940584 3.440018 1.095509 3.896789 2.176855 3.445368 5.434284 8.381423 7.489821 7.001452 7.356526 7.709184 8.560066 2.348520 8.911077 6.144542 9.724555 8.607350 4.347604 0.000000 5.707162 5.097193 5.594318 8.180105 8.347937 6.907007 5.873609 7.476717 8.556361 9.368405 6.163029 4.705796 9.625802 8.074932 3.446101 10.091083 9.384715 3.922835 2.176717 3.418244 1.094921 2.171427 7.029776 9.587299 8.655083 7.948840 9.380223 9.479526 10.319154 4.691711 10.388435 7.633601 11.134097 9.975128 5.015992 2.509679 0.000000 6.428973 3.029425 6.514303 8.034643 8.331886 6.948007 6.268389 7.751176 7.938697 9.374893 6.706126 5.454948 9.484332 8.442946 3.941133 10.050718 9.574885 3.452488 3.448062 2.182767 2.187755 1.093589 6.973116 8.906687 7.951317 7.144554 9.675973 9.409787 10.214038 5.903643 10.089706 8.232848 11.008965 10.226044 4.350234 4.353423 2.511529 0.000000 C19H16Br2O 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 0 404.01069999999976 AuxInfo=1/0/N:9,10,17,16,21,19,22,14,13,18,6,15,20,8,7,5,12,11,4,2,1,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,22.1/rA:38BrBrO1CC3C3C3C3CCC3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s4;s4;s3s7s8;s1s7;s5;s8;s12;s13;s14s16;s15;s15;s2s18;s19;s20s21;s6;s9;s9;s9;s10;s10;s10;s12;s13;s14;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2147069 0.1221991 0.1013633 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= 13203 NPrTT= 66183 LenC2= 11923 LenP2D= 38241. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 254 RedAO= T EigKep= 3.01D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 246 246 246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -834.183279348709 -834.109915506032 0.073363842677 -834.292446692565 -0.182531186532 -833.233814091738 1.058632600826 -834.432034190865 -1.198220099127 -834.504412535667 -0.072378344802 -834.512859365268 -0.008446829601 -834.514611760629 -0.001752395361 -834.514909365934 -0.000297605305 -834.514926789633 -0.000017423699 -834.514928655852 -0.000001866219 -834.514928839225 -0.000000183373 -834.514928857652 -0.000000018427 -834.514928859977 -0.000000002325 -834.514928860422 -0.000000000445 -834.514928860457 -0.000000000035 -834.514928860473 -0.000000000015 -834.514928860 17 8.124708460933e+02 -5.151258840826e+03 1.892718464136e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916503. IVT= 215638 IEndB= 215638 NGot= 939524096 MDV= 414898154 LenX= 414898154 LenY= 414833197 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523458 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712353. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 5.91D+02 8.21D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 2.10D+02 1.65D+00. 114 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 6.43D-01 1.40D-01. 114 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 5.81D-04 2.11D-03. 86 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 7.64D-08 2.11D-05. 10 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.05D-11 2.57D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 4.13D-15 5.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 555 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.727 16.669 223.239 17.893 8.264 238.763 412.938 36.103 402.950 64.033 43.102 549.798 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4389.800S Mon Apr 9 14:43:34 2018 -18.75563 -9.99403 -9.97395 -9.97034 -9.95106 -9.94046 -9.93896 -9.93740 -9.93652 -9.92891 -9.92868 -9.92755 -9.92609 -9.92545 -9.92194 -9.92154 -9.92040 -9.91819 -9.90844 -9.90732 -0.94945 -0.81481 -0.80937 -0.78110 -0.76345 -0.74668 -0.71873 -0.70243 -0.69457 -0.68465 -0.67940 -0.63785 -0.63301 -0.60045 -0.57714 -0.57048 -0.55610 -0.53456 -0.52467 -0.48241 -0.47621 -0.46467 -0.44810 -0.43392 -0.42882 -0.41335 -0.40669 -0.40499 -0.39549 -0.39309 -0.39107 -0.38418 -0.38150 -0.37209 -0.36646 -0.36014 -0.35478 -0.35089 -0.33769 -0.33674 -0.33001 -0.32685 -0.32115 -0.32022 -0.30675 -0.29925 -0.28070 -0.25882 -0.25605 -0.25143 -0.24197 -0.24071 -0.23752 -0.23299 -0.22391 -0.20998 -0.11245 -0.09072 -0.05659 -0.05416 -0.05121 -0.04827 -0.02837 0.01918 0.02682 0.03765 0.04541 0.05276 0.05571 0.05901 0.07699 0.08590 0.08791 0.09240 0.09865 0.10496 0.11095 0.11829 0.12306 0.12484 0.12616 0.13254 0.13780 0.14476 0.14882 0.16295 0.16442 0.17038 0.17366 0.17728 0.18488 0.18682 0.19295 0.19435 0.20442 0.20692 0.21604 0.21870 0.22831 0.23146 0.24731 0.25578 0.25999 0.26702 0.26883 0.27672 0.28485 0.29380 0.29814 0.29903 0.30541 0.31529 0.32015 0.32445 0.33458 0.33558 0.34110 0.34481 0.35065 0.35445 0.35959 0.36237 0.36804 0.36995 0.37594 0.37786 0.38669 0.38810 0.39472 0.39710 0.40173 0.40394 0.40751 0.40915 0.41269 0.42119 0.42574 0.43189 0.44052 0.44765 0.45148 0.45478 0.46328 0.46622 0.47677 0.47984 0.48760 0.50151 0.50621 0.52232 0.52361 0.53913 0.54285 0.55971 0.56340 0.56765 0.57755 0.59929 0.60568 0.61219 0.61708 0.62198 0.62892 0.64138 0.65917 0.67360 0.68030 0.71383 0.72231 0.74939 0.76008 0.78504 0.80239 0.80557 0.84151 0.84688 0.87692 0.89571 0.90893 0.92299 0.92937 0.94371 0.95333 0.96039 0.98156 0.98687 0.99502 1.01295 1.01872 1.04782 1.06926 1.09577 1.10651 1.11491 1.12324 1.12454 1.14777 1.14832 1.16109 1.17950 1.22525 1.23725 1.23907 1.26085 1.27665 1.29911 1.32383 1.36983 1.45686 1.47876 1.51873 1.72652 6.98266 7.61328 22.27048 22.34783 22.47489 22.52614 22.53541 22.56461 22.57179 22.57726 22.61073 22.62257 22.63818 22.66057 22.68057 22.68404 22.70288 22.71031 22.76214 22.76904 22.78929 41.56567 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 Br Br O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.030012 -0.003421 -0.218011 0.001738 0.525782 -0.338497 0.355602 0.102858 -0.708115 -0.698613 -0.148876 -0.848642 -0.420035 -0.373633 0.600471 -0.252272 -0.243930 -0.273435 -0.391644 -0.199432 -0.213604 -0.212702 0.269272 0.228615 0.221069 0.241199 0.242042 0.221931 0.228002 0.341225 0.242295 0.288931 0.231711 0.238790 0.261381 0.239892 0.238082 0.253988 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 Br Br O C C C C C C C C C C C C C C C C C C C -0.030012 -0.003421 -0.218011 0.001738 0.525782 -0.069226 0.355602 0.102858 -0.017233 -0.006638 -0.148876 -0.507417 -0.177740 -0.084701 0.600471 -0.020561 -0.005140 -0.012055 -0.151752 -0.199432 0.024478 0.041286 0.00000 -1.10630242e+00 -6.64806398e-01 -5.74885551e-01 2.57726819e+02 1.66685951e+01 2.23238895e+02 1.78931232e+01 8.26382204e+00 2.38763072e+02 -4.9810 -0.7560 -0.0003 -0.0002 0.0002 4.8996 10.8448 16.6847 29.0842 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9806 16.6188 29.0646 45.0353 66.6678 88.9980 104.0044 115.8379 160.8579 164.8152 167.1059 191.0055 213.5868 226.2201 245.3548 257.3109 285.6355 294.8765 304.8715 315.2949 342.6652 367.7589 427.9509 429.5899 462.7239 471.2002 483.0319 510.1958 527.0002 554.0397 585.9695 594.4550 647.7384 660.9232 677.6353 692.0347 706.1937 728.8100 774.8048 786.9006 795.1944 815.4137 853.9721 894.1720 898.9021 908.1554 913.8207 922.6783 931.2568 934.7777 979.0742 983.1088 984.0189 987.2578 1007.1103 1013.7735 1037.4148 1066.7304 1077.6843 1093.5222 1105.5330 1113.3403 1129.1950 1157.4135 1177.2592 1182.3753 1191.3419 1205.7446 1251.0021 1261.2091 1273.6819 1309.4723 1317.6136 1360.9887 1378.0458 1381.5834 1386.9456 1399.0592 1425.2133 1439.9333 1458.9365 1462.1333 1464.3966 1469.7776 1478.9503 1487.9856 1534.9279 1571.6367 1579.2258 1598.1719 1614.0942 1658.6819 2983.2739 2985.1063 3079.8670 3083.6634 3091.3330 3091.6632 3095.8318 3099.0498 3126.4601 3138.8835 3140.9740 3153.4485 3156.5763 3165.3344 3168.1563 3176.5997 5.3351 8.0424 6.7548 5.7170 11.0382 6.1128 5.0899 4.3863 4.6595 2.6139 7.8174 6.0204 1.2656 5.7190 1.0789 3.0817 4.6655 4.5361 4.5422 3.2871 5.8016 6.1158 3.2249 3.2313 7.0829 4.3849 3.1743 5.6639 4.2819 3.2214 5.7579 6.1377 6.1592 5.7209 4.5827 2.5930 4.2499 3.6391 1.5643 4.1591 1.4825 3.8087 4.5914 1.5563 1.5236 2.6607 1.6055 2.1379 1.6071 1.4039 1.3949 2.9819 1.7884 2.5428 1.3415 1.2930 2.4080 2.2741 2.7415 1.6338 3.4540 1.9582 1.3879 1.5925 1.0785 1.0985 2.3375 2.0248 1.6628 2.4438 1.4916 2.2781 1.6362 2.2559 1.1695 5.3872 8.1525 1.2486 2.2446 2.4038 2.3845 1.0544 1.0502 1.9316 1.0538 1.2631 10.8364 6.3872 7.3134 6.6085 6.3318 8.4927 1.0343 1.0345 1.1003 1.0997 1.0857 1.1002 1.1005 1.0903 1.0858 1.0874 1.0897 1.0939 1.0936 1.0918 1.1002 1.0982 0.0003 0.0013 0.0034 0.0068 0.0289 0.0285 0.0324 0.0347 0.0710 0.0418 0.1286 0.1294 0.0340 0.1724 0.0383 0.1202 0.2243 0.2324 0.2487 0.1925 0.4014 0.4873 0.3480 0.3514 0.8935 0.5736 0.4364 0.8686 0.7007 0.5826 1.1648 1.2779 1.5226 1.4724 1.2398 0.7317 1.2487 1.1389 0.5533 1.5173 0.5523 1.4920 1.9728 0.7331 0.7254 1.2929 0.7899 1.0724 0.8212 0.7228 0.7878 1.6980 1.0203 1.4602 0.8017 0.7829 1.5269 1.5246 1.8760 1.1511 2.4873 1.4301 1.0427 1.2569 0.8806 0.9048 1.9547 1.7344 1.5332 2.2903 1.4257 2.3016 1.6736 2.4620 1.3085 6.0586 9.2397 1.4400 2.6863 2.9365 2.9903 1.3281 1.3269 2.4585 1.3581 1.6477 15.0422 9.2954 10.7463 9.9448 9.7194 13.7665 5.4235 5.4312 6.1491 6.1611 6.1130 6.1961 6.2144 6.1693 6.2531 6.3125 6.3341 6.4091 6.4202 6.4451 6.5061 6.5291 0.5711 0.9346 1.3531 1.0915 0.8832 0.5937 3.3187 0.7022 0.1943 0.1189 0.3847 1.5499 0.0215 2.9633 0.2046 1.3979 1.5706 3.2240 4.8019 0.2821 9.3627 0.5440 4.9729 2.2092 7.5701 12.4712 1.6824 23.7742 10.9206 5.3231 14.1762 26.4138 19.4562 5.0089 25.6609 22.9736 39.8712 48.2060 63.9560 1.4293 19.0459 3.8500 8.7564 4.2008 0.3661 6.9214 3.0146 12.1801 9.1449 3.0702 1.8987 9.5842 3.1461 27.6684 0.1565 0.3936 5.8307 24.8390 4.1123 2.3741 1.8625 3.2291 5.3850 35.6873 3.3258 0.9460 21.4391 29.0947 29.5088 67.1334 27.4260 1.6573 26.2488 55.7082 13.3449 5.3928 13.4035 2.9074 25.2149 20.2677 18.9291 0.2504 5.7527 0.2079 16.4820 25.7551 153.0331 39.2872 16.8771 6.3495 18.9165 44.7515 19.4238 32.5826 3.4193 42.0599 2.0949 15.7080 27.5016 10.6359 2.8014 4.2683 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