Gaussian 09 GINC-KIMIK2026 CBGUSER 000288910 EM64L-G09RevD.01 14-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 435.8718999999998 0 1 AuxInfo=1/0/N:16,14,15,18,19,10,11,13,17,7,9,12,5,6,8,3,1,2,4/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.1/rA:30BrBrBrO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s5;s4s6;s8;s7;s7;s3s9;s9;s10;s11;s14s15;s12;s13;s17s18;s5;s6;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20369.inp" -scrdir="/scratch/" chk=000288910.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 000288910 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 79 79 79 16 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 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 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 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 1 2 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 5 6 12 8 6 7 20 8 21 10 11 9 12 13 14 22 15 23 17 18 24 16 25 16 26 27 19 28 19 29 30 1.9837 1.9681 1.9087 1.2035 1.526 1.5046 1.1217 1.5367 1.1179 1.4032 1.4042 1.4997 1.3995 1.4003 1.3979 1.0914 1.3971 1.0908 1.3942 1.3989 1.0923 1.3978 1.0894 1.3994 1.0891 1.0889 1.4005 1.0911 1.3982 1.0903 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 6 6 7 2 2 2 5 5 8 5 5 10 4 4 6 8 8 12 7 7 14 7 7 15 3 3 9 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 17 17 18 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 7 20 7 20 20 5 8 21 8 21 21 10 11 11 6 9 9 12 13 13 14 22 22 15 23 23 9 17 17 18 24 24 16 25 25 16 26 26 15 27 27 19 28 28 19 29 29 18 30 30 110.2756 109.4198 104.5363 111.1503 110.0605 111.202 112.0625 104.11 106.1102 111.6469 111.0276 111.567 118.8527 121.3804 119.746 122.3326 123.4105 114.2209 120.9684 119.6121 119.4062 120.0046 120.1808 119.8027 119.964 120.39 119.6458 118.4394 120.3054 121.2541 119.7882 119.8808 120.331 120.1788 119.7478 120.0728 120.1977 119.8112 119.9882 119.9046 120.0572 120.0381 118.9541 120.788 120.2579 120.2259 119.7588 120.015 120.3703 119.6004 120.0293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 7 7 7 20 20 20 1 1 6 6 20 20 2 2 5 5 21 21 5 5 11 11 5 5 10 10 4 4 6 6 8 8 13 13 8 8 12 12 7 7 22 22 7 7 23 23 3 3 9 9 9 9 24 24 10 10 25 25 11 11 26 26 12 12 28 28 13 13 29 29 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 2 8 21 2 8 21 2 8 21 10 11 10 11 10 11 4 9 4 9 4 9 14 22 14 22 15 23 15 23 12 13 12 13 3 17 3 17 18 24 18 24 16 25 16 25 16 26 16 26 19 28 19 28 19 29 19 29 15 27 15 27 14 27 14 27 18 30 18 30 17 30 17 30 -55.4481 -171.7983 63.0137 -176.9801 66.6698 -58.5182 59.3712 -56.9789 177.8331 129.8968 -51.7712 -108.0726 70.2594 14.9224 -166.7456 -93.7042 84.182 27.3903 -154.7234 152.2784 -29.8353 177.9022 -0.8365 -0.4576 -179.1963 -177.5262 2.6592 0.7911 -179.0235 -102.0467 76.618 80.0929 -101.2424 -1.8642 178.5276 179.4684 -0.1398 -178.8671 1.1967 -0.1813 179.8825 -0.0828 -179.7965 178.6607 -1.053 -0.5861 -179.962 179.2299 -0.146 -179.3096 0.7439 0.2913 -179.6552 0.347 -179.8324 -179.7171 0.1035 0.2909 -179.8308 -179.9963 -0.118 0.0445 -179.8338 179.4193 -0.4591 -0.1233 179.9323 179.8235 -0.1209 -0.1941 179.7501 179.9857 -0.0701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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 30 30 30 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= 8911 NPrTT= 44047 LenC2= 8270 LenP2D= 27371. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 7.77D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00670 0.00730 0.01162 0.01568 0.01717 0.01979 0.02060 0.02080 0.02089 0.02098 0.02101 0.02102 0.02106 0.02110 0.02112 0.02113 0.02117 0.02117 0.02126 0.02172 0.02282 0.03657 0.04416 0.04989 0.05877 0.06331 0.10726 0.11057 0.13688 0.15186 0.15876 0.15962 0.15989 0.15997 0.16000 0.16000 0.16001 0.16009 0.16032 0.17166 0.17915 0.19759 0.21990 0.21994 0.22009 0.22322 0.22649 0.23474 0.23842 0.24334 0.24771 0.25481 0.25688 0.28067 0.29787 0.31065 0.31451 0.31766 0.32102 0.33510 0.34584 0.34676 0.34696 0.34723 0.34767 0.34802 0.34895 0.34928 0.35021 0.39787 0.41538 0.41631 0.41664 0.43978 0.45212 0.45438 0.45467 0.45887 0.45892 0.46186 0.48531 0.62272 0.89866 RFO step: Lambda=-6.94105139D-08. 1 2 0.00094976 0.00000031 0.00000017 0.00000007 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 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 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 3.89333 3.87864 3.72897 2.38634 2.90249 2.86179 2.07714 2.91653 2.07337 2.67935 2.68201 2.85637 2.68445 2.69865 2.66766 2.07029 2.66527 2.07061 2.66761 2.65507 2.06855 2.67193 2.06997 2.67380 2.07027 2.07037 2.66710 2.06648 2.67118 2.06806 2.06913 1.90694 1.90854 1.80364 1.97279 1.92435 1.93977 1.95195 1.78465 1.79863 1.95715 1.97063 1.98565 2.07492 2.12821 2.08002 2.07888 2.08516 2.11306 2.25137 1.99033 2.04144 2.10197 2.08622 2.09488 2.10082 2.09369 2.08817 2.15671 2.00197 2.12237 2.13038 2.04341 2.10938 2.09653 2.09022 2.09643 2.09773 2.09053 2.09492 2.08930 2.09720 2.09668 2.09335 2.09029 2.09948 2.08670 2.09405 2.10243 2.09157 2.08437 2.10718 -1.06841 -3.06150 0.95078 3.08542 1.09234 -1.17857 0.90246 -1.09063 2.92165 1.99799 -1.15281 -2.15675 0.97564 0.01785 -3.13295 -1.70643 1.31614 0.38715 -2.87346 2.65031 -0.61031 3.12908 0.00387 -0.00356 -3.12877 -3.12698 0.04899 0.00538 -3.10184 -2.55001 0.58076 0.71102 -2.44139 0.08898 -3.12642 -3.04153 0.02626 3.11839 -0.01661 -0.03264 3.11554 -0.00068 -3.13968 3.12445 -0.01456 -0.00296 -3.13824 3.10437 -0.03092 3.07394 -0.05626 0.00003 -3.13018 0.01240 -3.12682 -3.13602 0.00794 0.00315 3.14020 -3.14104 -0.00399 -0.00133 -3.13839 3.13393 -0.00312 -0.02143 3.13242 3.10871 -0.02062 0.01531 -3.13871 -3.12867 0.00050 0.00006 0.00005 0.00000 0.00008 -0.00001 -0.00002 -0.00001 0.00004 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00006 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00002 0.00001 0.00002 0.00005 0.00000 -0.00001 0.00004 0.00003 -0.00001 -0.00001 -0.00005 -0.00005 0.00048 0.00055 0.00046 0.00053 0.00010 0.00013 0.00002 0.00005 -0.00008 -0.00008 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00005 0.00004 0.00004 0.00002 0.00042 0.00020 -0.00001 0.00004 -0.00005 -0.00012 -0.00002 0.00009 -0.00002 0.00005 0.00003 -0.00001 0.00005 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00005 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00019 -0.00008 -0.00013 0.00022 0.00012 0.00002 0.00004 -0.00027 -0.00005 0.00013 0.00010 0.00000 -0.00002 0.00005 -0.00002 0.00000 0.00008 -0.00006 0.00006 -0.00007 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00010 -0.00003 -0.00005 0.00004 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0.00001 0.00006 0.00001 0.00001 0.00000 0.00002 -0.00015 -0.00004 -0.00010 0.00016 0.00009 0.00001 0.00004 -0.00031 -0.00005 0.00017 0.00012 -0.00003 -0.00002 0.00003 -0.00001 0.00003 0.00018 -0.00019 -0.00005 0.00002 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00009 -0.00004 0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00005 -0.00005 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00022 0.00003 -0.00018 -0.00017 0.00009 -0.00013 -0.00037 -0.00012 -0.00033 -0.00048 -0.00026 -0.00060 -0.00038 -0.00035 -0.00013 -0.00032 -0.00010 -0.00038 -0.00015 -0.00008 0.00014 0.00008 0.00009 -0.00013 -0.00012 -0.00012 -0.00017 0.00010 0.00005 0.00061 0.00101 0.00040 0.00080 -0.00011 0.00026 -0.00052 -0.00015 -0.00020 -0.00020 0.00015 0.00015 0.00008 0.00005 0.00007 0.00005 -0.00003 0.00001 0.00002 0.00006 0.00033 0.00026 0.00000 -0.00007 0.00000 0.00004 0.00001 0.00005 0.00000 -0.00004 0.00003 -0.00001 -0.00003 0.00001 -0.00006 -0.00002 0.00016 -0.00006 0.00024 0.00002 -0.00016 0.00006 -0.00020 0.00002 3.89372 3.87898 3.72895 2.38640 2.90244 2.86170 2.07711 2.91666 2.07335 2.67941 2.68206 2.85637 2.68447 2.69866 2.66769 2.07030 2.66530 2.07062 2.66762 2.65514 2.06856 2.67196 2.06998 2.67382 2.07028 2.07039 2.66716 2.06649 2.67119 2.06806 2.06915 1.90679 1.90850 1.80354 1.97295 1.92445 1.93978 1.95198 1.78434 1.79858 1.95732 1.97075 1.98562 2.07490 2.12825 2.08001 2.07891 2.08534 2.11286 2.25132 1.99035 2.04147 2.10197 2.08620 2.09490 2.10083 2.09368 2.08818 2.15669 2.00206 2.12233 2.13040 2.04342 2.10935 2.09653 2.09023 2.09642 2.09772 2.09054 2.09491 2.08931 2.09718 2.09668 2.09339 2.09032 2.09943 2.08665 2.09410 2.10243 2.09158 2.08436 2.10718 -1.06864 -3.06146 0.95060 3.08526 1.09243 -1.17869 0.90209 -1.09074 2.92132 1.99750 -1.15308 -2.15735 0.97526 0.01750 -3.13308 -1.70675 1.31604 0.38677 -2.87362 2.65022 -0.61016 3.12917 0.00397 -0.00369 -3.12890 -3.12710 0.04882 0.00549 -3.10178 -2.54940 0.58177 0.71142 -2.44060 0.08886 -3.12616 -3.04205 0.02611 3.11819 -0.01681 -0.03249 3.11569 -0.00060 -3.13963 3.12452 -0.01451 -0.00299 -3.13824 3.10439 -0.03086 3.07428 -0.05600 0.00002 -3.13025 0.01241 -3.12678 -3.13602 0.00799 0.00315 3.14016 -3.14102 -0.00400 -0.00136 -3.13838 3.13387 -0.00314 -0.02127 3.13236 3.10895 -0.02060 0.01514 -3.13865 -3.12887 0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000015 0.004172 0.000950 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.975887e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 5 6 12 8 6 7 20 8 21 10 11 9 12 13 14 22 15 23 17 18 24 16 25 16 26 27 19 28 19 29 30 2.0603 2.0525 1.9733 1.2628 1.5359 1.5144 1.0992 1.5434 1.0972 1.4179 1.4193 1.5115 1.4205 1.4281 1.4117 1.0956 1.4104 1.0957 1.4116 1.405 1.0946 1.4139 1.0954 1.4149 1.0955 1.0956 1.4114 1.0935 1.4135 1.0944 1.0949 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 6 6 7 2 2 2 5 5 8 5 5 10 4 4 6 8 8 12 7 7 14 7 7 15 3 3 9 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 17 17 18 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 6 7 20 7 20 20 5 8 21 8 21 21 10 11 11 6 9 9 12 13 13 14 22 22 15 23 23 9 17 17 18 24 24 16 25 25 16 26 26 15 27 27 19 28 28 19 29 29 18 30 30 109.2596 109.3514 103.3407 113.0327 110.2573 111.1405 111.8382 102.2528 103.054 112.1364 112.909 113.7693 118.8839 121.9376 119.1764 119.1112 119.4707 121.0692 128.9941 114.0373 116.9659 120.4339 119.5317 120.0278 120.3679 119.9598 119.6431 123.5706 114.7044 121.6031 122.0616 117.0786 120.8587 120.1223 119.7608 120.1168 120.1908 119.7783 120.0299 119.7079 120.1604 120.1312 119.9404 119.7651 120.2913 119.5592 119.9804 120.4603 119.838 119.4257 120.7325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-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 1 1 1 7 7 7 20 20 20 1 1 6 6 20 20 2 2 5 5 21 21 5 5 11 11 5 5 10 10 4 4 6 6 8 8 13 13 8 8 12 12 7 7 22 22 7 7 23 23 3 3 9 9 9 9 24 24 10 10 25 25 11 11 26 26 12 12 28 28 13 13 29 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 2 8 21 2 8 21 2 8 21 10 11 10 11 10 11 4 9 4 9 4 9 14 22 14 22 15 23 15 23 12 13 12 13 3 17 3 17 18 24 18 24 16 25 16 25 16 26 16 26 19 28 19 28 19 29 19 29 15 27 15 27 14 27 14 27 18 30 18 30 17 30 17 -61.2155 -175.4108 54.4759 176.7817 62.5864 -67.5269 51.7071 -62.4882 167.3985 114.4761 -66.0513 -123.5727 55.8999 1.0224 -179.505 -97.7713 75.4095 22.182 -164.6372 151.8513 -34.968 179.2832 0.2218 -0.2042 -179.2655 -179.1627 2.8068 0.3083 -177.7221 -146.105 33.275 40.7385 -139.8815 5.098 -179.1305 -174.2667 1.5048 178.6707 -0.9518 -1.8699 178.5076 -0.0391 -179.8907 179.0176 -0.834 -0.1696 -179.8081 177.8671 -1.7714 176.1239 -3.2236 0.0015 -179.3461 0.7107 -179.1536 -179.6809 0.4549 0.1804 179.9203 -179.9686 -0.2287 -0.0764 -179.8164 179.5612 -0.1788 -1.2279 179.4746 178.1161 -1.1814 0.8771 -179.8348 -179.2594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 435.8718999999998 AuxInfo=1/0/N:16,14,15,18,19,10,11,13,17,7,9,12,5,6,8,3,1,2,4/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.1/rA:30BrBrBrO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s5;s4s6;s8;s7;s7;s3s9;s9;s10;s11;s14s15;s12;s13;s17s18;s5;s6;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.414386 0.000000 5.480769 5.243588 0.000000 4.737025 3.464778 3.747973 0.000000 1.983721 2.908318 4.031239 2.830281 0.000000 2.891711 1.968079 3.472599 2.405888 1.526028 0.000000 2.860698 4.277067 3.353102 3.236686 1.504572 2.499875 0.000000 4.300513 2.776591 3.105442 1.203515 2.533856 1.536726 3.060884 0.000000 5.428114 3.451207 2.854092 2.384407 3.842114 2.549853 4.191833 1.499736 0.000000 4.004087 5.200135 3.773930 3.205729 2.504025 3.476589 1.403168 3.501841 4.672700 0.000000 3.247232 4.974876 3.075246 4.333657 2.536899 3.173978 1.404219 3.884300 4.661621 2.428151 0.000000 5.970470 4.545774 1.908672 3.355850 4.449779 3.309037 4.382590 2.523461 1.399505 4.861043 4.475660 0.000000 6.312782 3.636445 4.168427 3.173748 4.869750 3.475027 5.459971 2.507098 1.400321 5.927516 5.992955 2.417434 0.000000 5.117657 6.488548 3.922931 4.276303 3.793356 4.652918 2.425857 4.557136 5.488213 1.397905 2.798958 5.362417 6.810868 0.000000 4.552896 6.307418 3.251427 5.169826 3.814053 4.428871 2.425535 4.851961 5.473144 2.798236 1.397054 5.010156 6.862160 2.421276 0.000000 5.344996 6.963263 3.680757 5.148275 4.306095 5.042153 2.802288 5.138484 5.845716 2.423364 2.424169 5.429597 7.235516 1.397839 1.399354 0.000000 7.216228 5.548430 2.876143 4.604437 5.803171 4.575721 5.735782 3.810092 2.434523 6.205699 5.683649 1.394154 2.810537 6.586377 6.091581 6.531620 0.000000 7.499058 4.820528 4.690847 4.469417 6.128750 4.691055 6.596354 3.792596 2.421563 7.074672 6.943015 2.782425 1.398850 7.815507 7.690729 8.100156 2.428324 0.000000 7.894396 5.654822 4.179562 5.049892 6.520410 5.139411 6.711440 4.297963 2.798434 7.191658 6.812263 2.407419 2.425109 7.718361 7.360501 7.796254 1.400534 1.398245 0.000000 2.512034 3.082440 4.795581 2.622921 1.121688 2.182025 2.177758 2.765659 4.236573 2.610485 3.456670 5.053719 5.112162 4.004209 4.598696 4.817961 6.419355 6.463178 7.019064 0.000000 3.102445 2.518711 3.040144 3.271316 2.191478 1.117860 2.762147 2.207728 2.655769 3.935603 2.907298 3.004839 3.648426 4.906237 4.125992 4.985017 4.150212 4.631222 4.837021 3.121042 0.000000 4.305787 5.129391 4.450564 2.834136 2.703985 3.656960 2.167916 3.469087 4.773424 1.091413 3.419319 5.210725 5.879257 2.159143 3.889512 3.410426 6.565465 7.109637 7.401544 2.345594 4.371015 0.000000 2.949975 4.727118 3.385398 4.830300 2.761409 3.144830 2.170549 4.151053 4.779686 3.419925 1.090762 4.582826 6.021518 3.889644 2.156161 3.409727 5.690643 6.901993 6.761075 3.828140 2.585359 4.325756 0.000000 6.273869 3.265957 5.016575 3.161255 4.908705 3.590423 5.732171 2.709239 2.162859 6.169311 6.447461 3.408549 1.092268 7.196369 7.430573 7.768773 3.902800 2.166336 3.416411 4.952171 4.006768 5.956540 6.482515 0.000000 6.042084 7.285493 4.683726 4.724636 4.659766 5.512139 3.411738 5.216055 6.133297 2.156886 3.888350 6.032158 7.395475 1.089392 3.409454 2.160295 7.206218 8.386013 8.302608 4.674295 5.863582 2.480952 4.979031 7.745343 0.000000 5.174147 6.999956 3.663430 6.115284 4.690796 5.176865 3.411846 5.674658 6.116078 3.887294 2.156535 5.474532 7.486334 3.408328 1.089074 2.160494 6.393405 8.185945 7.711082 5.564010 4.677581 4.978584 2.478014 8.135640 4.309354 0.000000 6.382214 8.028101 4.320567 6.079614 5.394909 6.091379 3.891202 6.103312 6.696566 3.409923 3.410336 6.139319 8.082634 2.159734 2.160893 1.088915 7.118192 8.855044 8.432462 5.884598 5.980925 4.308450 4.306880 8.675081 2.489133 2.488793 0.000000 7.818224 6.472138 3.001139 5.457155 6.467677 5.353425 6.195312 4.688181 3.424673 6.640404 5.932352 2.165952 3.901609 6.817905 6.125379 6.571001 1.091080 3.417365 2.166089 7.165317 4.798982 7.119610 5.931096 4.993870 7.424286 6.267387 7.018052 0.000000 8.278454 5.336133 5.781145 5.255934 6.982294 5.528691 7.567451 4.664220 3.408879 8.039833 7.966891 3.872751 2.158626 8.830833 8.758627 9.165177 3.415382 1.090327 2.160819 7.236627 5.526164 7.997047 7.892857 2.491627 9.373444 9.259877 9.929621 4.316548 0.000000 8.909553 6.636518 5.034933 6.120846 7.588197 6.198469 7.745948 5.388723 3.889225 8.222785 7.763853 3.396463 3.413091 8.677528 8.238402 8.683521 2.158824 2.161356 1.090792 8.106718 5.832351 8.455592 7.673306 4.316959 9.240330 8.503725 9.251702 2.489123 2.489535 0.000000 0.2472871 0.2021542 0.1271856 -9.94030 -9.93063 -9.93037 -9.92878 -9.92842 -9.92463 -9.91500 -9.91449 -9.91374 -9.91331 -9.91232 -1.01895 -0.82928 -0.81717 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5.197602 4.785065 4.194109 6.323845 5.030960 6.764976 3.793639 2.478620 7.292520 7.066608 2.819338 1.405003 8.036428 7.829401 8.286509 2.444432 0.000000 8.269990 5.661423 4.210993 5.038096 6.789255 5.388995 7.150006 4.363125 2.860494 7.849455 7.183994 2.444062 2.435484 8.510065 7.897931 8.533655 1.411367 1.413528 0.000000 2.549101 3.072566 5.454572 2.658153 1.099173 2.176312 2.168466 2.825859 4.315598 2.604762 3.472059 5.294511 5.094370 4.014980 4.623548 4.843129 6.641921 6.478042 7.147636 0.000000 3.082748 2.536495 2.602437 3.307379 2.207913 1.097182 2.901331 2.225041 2.864019 4.205642 2.969642 3.018179 4.192788 5.220564 4.286049 5.256663 4.360887 5.245064 5.311353 3.100213 0.000000 4.165537 5.273301 6.412341 3.195124 2.715078 3.882710 2.177574 3.913059 5.329552 1.095553 3.439131 6.316508 5.988674 2.177357 3.919059 3.441097 7.630708 7.357385 8.087661 2.326018 4.655368 0.000000 3.289224 4.808856 3.292874 4.458363 2.788388 2.984373 2.183602 3.809299 4.582261 3.441715 1.095718 4.530058 5.955238 3.920177 2.172217 3.438972 5.833230 7.003078 6.951970 3.849658 2.464738 4.347317 0.000000 6.723895 4.167290 5.156215 2.446549 4.925468 3.954269 5.458919 2.574307 2.158880 5.752525 6.147039 3.409931 1.094629 6.648097 6.989705 7.218472 3.903298 2.179438 3.435294 4.787964 4.595214 5.578595 6.323766 0.000000 5.969797 7.472956 7.266055 4.908944 4.699101 5.733409 3.445542 5.576084 6.720318 2.174344 3.920277 7.452238 7.412129 1.095381 3.440613 2.180205 8.668123 8.633034 9.206738 4.686252 6.219257 2.503665 5.015521 7.137417 0.000000 5.404731 7.138469 4.713223 5.785851 4.736615 5.150934 3.445575 5.477137 6.110499 3.919103 2.173525 5.976524 7.349422 3.440006 1.095538 2.180291 7.097254 8.294036 8.186230 5.596261 4.787270 5.014592 2.496606 7.700828 4.347794 0.000000 6.456973 8.217319 6.583333 5.979820 5.448974 6.218028 3.935037 6.202170 7.045253 3.441727 3.441711 7.310063 8.000684 2.180850 2.181425 1.095594 8.436611 9.046185 9.248049 5.916447 6.273707 4.346723 4.342661 8.064805 2.514002 2.513145 0.000000 7.955743 5.962156 2.905314 5.795498 6.786808 5.389979 6.989482 4.812653 3.456296 7.933268 6.616964 2.172844 3.902264 8.475166 7.255605 8.167018 1.093535 3.437755 2.178240 7.443812 4.881725 8.428991 6.133186 4.996486 9.326798 7.278647 8.826754 0.000000 8.824814 5.917391 5.878674 4.831391 7.151649 5.923318 7.622195 4.635249 3.464280 8.030044 8.022101 3.913669 2.169876 8.769819 8.759924 9.113711 3.439481 1.094370 2.182683 7.179776 6.236512 7.987693 8.021109 2.513348 9.275675 9.265092 9.850145 4.347620 0.000000 9.316762 6.633982 5.031280 6.104885 7.876624 6.460910 8.225537 5.457533 3.955334 8.918718 8.205177 3.432473 3.433434 9.534419 8.868058 9.511734 2.170092 2.186052 1.094937 8.236932 6.334856 9.162734 7.939866 4.350812 10.213807 9.090796 10.178819 2.500974 2.527857 0.000000 0.2430860 0.1559838 0.1279023 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= 214 214 214 214 214 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8911 NPrTT= 44047 LenC2= 8197 LenP2D= 26855. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 8.12D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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= 210 210 210 210 210 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -692.361290922858 -692.346643272693 0.014647650165 -692.557646174800 -0.211002902107 -692.590468297607 -0.032822122806 -692.641596861424 -0.051128563817 -692.642991579138 -0.001394717714 -692.643184641362 -0.000193062224 -692.643234840881 -0.000050199519 -692.643236908339 -0.000002067458 -692.643237133204 -0.000000224864 -692.643237158166 -0.000000024962 -692.643237161586 -0.000000003420 -692.643237161957 -0.000000000372 -692.643237162009 -0.000000000052 -692.643237161991 0.000000000019 -692.643237162 15 6.634722841529e+02 -4.110596698301e+03 1.496760782216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794415. IVT= 159865 IEndB= 159865 NGot= 939524096 MDV= 669768422 LenX= 669768422 LenY= 669721756 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.35891457e-01 9.90779316e-01 2.04228409e-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 35 35 35 8 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 0.010997746 -0.011189770 0.013216336 -0.011214128 -0.019687989 0.003023175 0.006054057 0.015276910 0.001727091 0.024565847 -0.008227825 -0.074549664 0.001550603 -0.006906643 -0.017984774 0.008893742 0.017688181 0.012082797 0.001690637 -0.006893309 -0.000822673 -0.022764917 0.007025406 0.066047383 0.003274377 -0.002536306 -0.003682420 0.000385883 -0.004830260 -0.006430578 0.001755577 -0.001740907 0.006610602 -0.004869266 -0.001605411 0.000918104 -0.004401780 -0.007201501 -0.004749505 0.002891026 0.003406785 -0.010080872 0.003221989 0.003673190 0.009740148 0.003838821 0.010237669 -0.002147631 -0.003840987 0.009363503 0.003924684 -0.009103616 -0.007288419 -0.002106600 -0.009046075 0.005195566 0.002830049 -0.003605049 0.007296274 0.009931760 0.000672965 -0.006109185 -0.008225108 -0.000563927 -0.002309105 -0.001461701 -0.000228586 -0.001766184 0.002486849 0.000730191 -0.001186072 -0.000746148 0.001089357 0.001336705 -0.003657485 0.000374870 0.002662677 0.003570848 0.001754354 0.004264908 -0.000494266 0.000808270 0.002080705 0.000597554 -0.002568581 -0.001626642 -0.000368121 -0.002343404 0.001597049 0.000800164 0.074549664 0.012786575 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -692.664260136870 -692.664292272994 -0.000032136124 -692.664291819007 0.000000453987 -692.664292487066 -0.000000668058 -692.664292519377 -0.000000032311 -692.664292530241 -0.000000010864 -692.664292531250 -0.000000001009 -692.664292531297 -0.000000000047 -692.664292531325 -0.000000000027 -692.664292531 9 6.625509452927e+02 -4.031788675589e+03 1.457935654147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794415. IVT= 159865 IEndB= 159865 NGot= 939524096 MDV= 669768422 LenX= 669768422 LenY= 669721756 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= 23220 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 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 -18.784226 -10.025488 -9.992427 -9.985837 -9.979186 -9.957114 -9.942244 -9.941886 -9.938482 -9.935071 -9.933107 -9.917646 -9.917176 -9.916729 -9.916106 -9.915592 -0.982833 -0.824208 -0.804189 -0.777799 -0.770109 -0.740962 -0.721813 -0.699596 -0.693606 -0.685475 -0.670271 -0.618335 -0.581392 -0.573446 -0.557623 -0.539518 -0.514752 -0.484715 -0.475594 -0.456274 -0.443632 -0.432838 -0.422658 -0.415440 -0.407943 -0.400739 -0.396691 -0.387520 -0.382551 -0.372358 -0.363830 -0.349497 -0.346233 -0.335600 -0.331867 -0.325053 -0.315590 -0.308739 -0.298488 -0.276109 -0.265415 -0.264001 -0.253565 -0.247128 -0.242028 -0.241392 -0.235184 -0.230789 -0.222168 -0.129311 -0.085801 -0.075312 -0.069324 -0.066297 -0.044940 -0.028547 -0.024004 0.024253 0.027573 0.033084 0.044211 0.049102 0.058974 0.066090 0.069037 0.076349 0.082727 0.089144 0.098025 0.106333 0.109791 0.117836 0.123119 0.127306 0.133657 0.142759 0.150841 0.154128 0.157791 0.165206 0.175137 0.186709 0.197399 0.202248 0.211285 0.221108 0.231759 0.243340 0.244363 0.254844 0.267346 0.270680 0.275870 0.286457 0.291472 0.304479 0.309823 0.324359 0.331201 0.335675 0.340804 0.343815 0.347745 0.352011 0.356475 0.360771 0.364264 0.367967 0.372749 0.378578 0.380520 0.383776 0.388771 0.390835 0.398102 0.400962 0.407026 0.409335 0.414295 0.419597 0.428956 0.436284 0.439287 0.456803 0.457773 0.463529 0.467284 0.477001 0.481816 0.486830 0.496880 0.507654 0.520665 0.530421 0.538841 0.564092 0.568459 0.582459 0.587934 0.595547 0.606093 0.610701 0.620340 0.646199 0.651356 0.683434 0.695261 0.713402 0.722428 0.744763 0.770066 0.791656 0.831225 0.863556 0.891990 0.898883 0.908870 0.921497 0.938022 0.949915 0.967181 0.979279 0.998235 1.023006 1.041133 1.063237 1.084964 1.106463 1.111026 1.123526 1.172431 1.176225 1.192386 1.267142 1.269295 1.294474 1.343586 1.441574 1.502980 1.680854 6.903954 7.138375 8.392100 22.257772 22.323091 22.476859 22.511963 22.534369 22.547605 22.553269 22.584752 22.619580 22.638603 22.650758 22.653429 22.676714 22.749147 22.769786 41.531547 29.116377 15.955788 15.956580 15.957175 15.958461 15.953781 15.954700 15.955604 15.954333 15.955416 15.955102 15.954266 15.956017 15.954690 15.955802 15.955865 2.605515 1.363745 1.296204 1.235773 0.896334 0.885875 1.545239 1.079382 1.475547 1.601382 1.419823 1.521999 1.493286 1.471501 1.436698 1.473076 1.381406 1.187369 0.991537 1.308743 1.314283 1.288911 1.327749 1.352091 1.309767 1.154557 1.325530 1.612962 1.314701 1.266653 1.081593 1.289037 1.273022 1.325780 1.442380 1.081041 1.358101 1.325383 0.861897 0.813655 1.004701 1.092943 0.899215 0.936848 0.924541 1.046616 1.124471 1.723326 1.283329 1.715479 1.389151 1.461591 1.422035 1.443632 1.413072 1.489672 1.707120 0.311390 0.431936 0.291605 0.397306 0.333890 0.387120 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0.84497 0.80689 0.10841 0.17811 0.07608 1.17442 0.81398 0.75889 0.55919 0.91131 0.81023 0.87586 0.02209 0.21042 0.17519 1.17442 0.81414 0.75636 0.52235 0.79432 0.89415 0.91635 0.21149 -0.01341 0.14989 1.17441 0.81414 0.75614 0.52721 0.78921 0.91346 0.90394 0.17379 0.11596 0.05530 1.17443 0.81415 0.75696 0.54109 0.79025 0.91616 0.89161 0.21038 0.12609 0.01827 1.17439 0.81405 0.75807 0.51117 0.88678 0.83095 0.89629 -0.04888 0.20750 0.15009 1.17440 0.81414 0.75543 0.52894 0.92230 0.80524 0.88398 0.06769 0.15761 0.11866 1.17444 0.81412 0.76054 0.53236 0.93479 0.79653 0.86361 0.14578 0.16201 0.03689 0.50893 0.15183 0.50494 0.16376 0.51473 0.24708 0.51519 0.24430 0.50973 0.21537 0.51539 0.25294 0.51550 0.25508 0.51540 0.25246 0.51143 0.23323 0.51388 0.24261 0.51377 0.24225 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 Br Br Br O 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 0.018288 0.068267 0.018225 -0.182575 -0.670998 -0.570161 0.580666 0.186626 0.418178 -0.390995 -0.334611 -0.376637 -0.311594 -0.220048 -0.223550 -0.239402 -0.180422 -0.228377 -0.221087 0.339234 0.331300 0.238196 0.240512 0.274902 0.231671 0.229421 0.232148 0.255342 0.243501 0.243981 0.00000 -1.21444529e+00 1.20493514e+00 -3.99187884e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0868 3.0626 -1.0146 4.4652 -119.5375 -139.6650 -137.7818 5.0635 -4.8143 7.5997 12.7906 -7.3369 -5.4537 5.0635 -4.8143 7.5997 -151.6024 118.2339 -280.5944 4.5723 77.7645 -124.6614 -0.8175 45.7006 -97.4215 -6.1801 -5233.2989 -2393.5717 -1834.0485 39.5767 -15.0848 178.6106 224.3048 66.6517 230.7004 -1287.3362 -1176.0770 -700.8555 122.0322 -7.3002 40.2385 0 -692.6642925 8.724E-9 2.371E-5 9.5094964,-5.4547888,-4.0547075,3.7645569,-3.5793053,5.6502152 C01 [X(C15H11Br3O1)] -1.2144453 1.2049351 -0.3991879 @ 0.000021463 -0.000028731 0.000045172 -0.000031407 -0.000039637 0.000006676 0.000010439 -0.000013006 0.000002400 0.000052603 -0.000003352 -0.000062596 -0.000041740 0.000048850 -0.000070054 0.000091724 0.000051386 0.000038000 -0.000022262 -0.000041330 0.000009663 -0.000084125 -0.000016060 0.000009280 0.000012154 0.000022788 0.000022321 0.000010481 -0.000007054 -0.000014282 0.000003247 0.000006660 0.000010962 0.000012853 0.000023003 0.000010454 0.000007034 -0.000019276 0.000011146 0.000003634 -0.000004026 -0.000015278 -0.000000765 0.000012355 0.000007512 0.000003023 0.000007784 -0.000002483 0.000016191 -0.000008024 0.000008354 -0.000032008 -0.000006628 -0.000016310 -0.000016601 0.000008387 -0.000010937 0.000007057 0.000004730 0.000013085 -0.000007482 -0.000002877 -0.000004621 -0.000000745 -0.000004875 0.000000678 -0.000006116 0.000001711 0.000002528 0.000001135 -0.000002714 -0.000000739 0.000000799 0.000000969 -0.000005841 0.000002228 0.000004229 -0.000000057 0.000002502 0.000004289 -0.000005528 -0.000005838 0.000001663 0.000001297 -0.000003573 -0.000001666 0.000004263 -0.000005905 0.000000451 0.000004935 435.8718999999998 AuxInfo=1/0/N:16,14,15,18,19,10,11,13,17,7,9,12,5,6,8,3,1,2,4/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.1/rA:30BrBrBrO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s5;s4s6;s8;s7;s7;s3s9;s9;s10;s11;s14s15;s12;s13;s17s18;s5;s6;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000288910 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H11Br3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 435.8718999999998 0 1 AuxInfo=1/0/N:16,14,15,18,19,10,11,13,17,7,9,12,5,6,8,3,1,2,4/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.1/rA:30BrBrBrO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s5;s4s6;s8;s7;s7;s3s9;s9;s10;s11;s14s15;s12;s13;s17s18;s5;s6;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21205.inp" -scrdir="/scratch/" chk=000288910-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 000288910 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 79 79 79 16 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 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 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 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| 0.000192 0.000048 0.085912 0.031538 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.483594e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1218.6378154865 215 485 215 65 65 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 30 30 30 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 0 435.8718999999998 AuxInfo=1/0/N:16,14,15,18,19,10,11,13,17,7,9,12,5,6,8,3,1,2,4/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.1/rA:30BrBrBrO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s5;s4s6;s8;s7;s7;s3s9;s9;s10;s11;s14s15;s12;s13;s17s18;s5;s6;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.566307 0.000000 5.476886 4.671861 0.000000 4.804848 3.544556 4.620203 0.000000 2.060261 2.986159 4.545269 2.796909 0.000000 2.948104 2.052487 3.432738 2.423422 1.535931 0.000000 2.933560 4.386054 4.567514 3.122500 1.514392 2.544129 0.000000 4.381024 2.817662 3.496671 1.262795 2.554901 1.543364 3.081488 0.000000 5.603283 3.464535 3.001981 2.399477 3.959205 2.659795 4.380615 1.511527 0.000000 3.952875 5.349264 5.724066 3.325396 2.525475 3.649818 1.417853 3.780104 5.113978 0.000000 3.466762 5.085846 3.943433 4.041307 2.565470 3.123187 1.419259 3.697321 4.662831 2.446753 0.000000 6.070296 4.159342 1.973285 3.688276 4.696197 3.317652 4.977751 2.646673 1.420547 5.898225 4.860916 0.000000 6.717535 4.138152 4.297521 2.807239 4.996143 3.799466 5.473753 2.466290 1.428066 5.970648 5.925955 2.428401 0.000000 5.095258 6.663544 6.268690 4.341919 3.830452 4.830668 2.455775 4.811158 5.961545 1.411665 2.824902 6.598214 6.806425 0.000000 4.727618 6.452223 4.697233 4.909453 3.855473 4.444233 2.455090 4.743980 5.576827 2.823579 1.410400 5.687576 6.764661 2.446231 0.000000 5.419809 7.139111 5.828143 5.039757 4.353417 5.156359 2.839443 5.223398 6.167627 2.448540 2.449142 6.506843 7.169977 1.413925 1.414912 0.000000 7.425681 5.220312 2.866176 4.833206 6.092181 4.679198 6.370185 3.915478 2.472320 7.234841 6.196270 1.411640 2.808935 7.860384 6.914006 7.715972 0.000000 7.961607 5.197602 4.785065 4.194110 6.323845 5.030960 6.764977 3.793640 2.478621 7.292520 7.066608 2.819338 1.405002 8.036429 7.829401 8.286509 2.444432 0.000000 8.269991 5.661423 4.210993 5.038097 6.789255 5.388995 7.150006 4.363125 2.860495 7.849455 7.183994 2.444062 2.435484 8.510066 7.897931 8.533655 1.411367 1.413528 0.000000 2.549102 3.072565 5.454572 2.658152 1.099173 2.176312 2.168467 2.825859 4.315598 2.604762 3.472060 5.294510 5.094370 4.014980 4.623548 4.843129 6.641921 6.478042 7.147636 0.000000 3.082747 2.536495 2.602437 3.307379 2.207913 1.097182 2.901330 2.225041 2.864019 4.205642 2.969642 3.018179 4.192788 5.220564 4.286048 5.256662 4.360887 5.245064 5.311354 3.100213 0.000000 4.165537 5.273301 6.412340 3.195123 2.715077 3.882709 2.177574 3.913059 5.329551 1.095552 3.439130 6.316507 5.988674 2.177358 3.919059 3.441096 7.630707 7.357385 8.087660 2.326018 4.655367 0.000000 3.289224 4.808856 3.292873 4.458363 2.788388 2.984373 2.183601 3.809299 4.582261 3.441715 1.095718 4.530057 5.955238 3.920177 2.172217 3.438972 5.833230 7.003078 6.951970 3.849659 2.464738 4.347316 0.000000 6.723895 4.167289 5.156215 2.446549 4.925467 3.954268 5.458919 2.574307 2.158880 5.752525 6.147039 3.409931 1.094630 6.648097 6.989704 7.218472 3.903297 2.179438 3.435294 4.787963 4.595213 5.578594 6.323766 0.000000 5.969796 7.472955 7.266054 4.908944 4.699101 5.733409 3.445542 5.576084 6.720318 2.174344 3.920276 7.452238 7.412129 1.095380 3.440612 2.180205 8.668123 8.633034 9.206738 4.686253 6.219257 2.503665 5.015520 7.137417 0.000000 5.404731 7.138468 4.713223 5.785851 4.736615 5.150934 3.445574 5.477137 6.110499 3.919103 2.173525 5.976524 7.349422 3.440005 1.095538 2.180290 7.097254 8.294036 8.186230 5.596261 4.787270 5.014591 2.496606 7.700828 4.347793 0.000000 6.456973 8.217318 6.583333 5.979821 5.448974 6.218028 3.935037 6.202170 7.045254 3.441727 3.441711 7.310063 8.000684 2.180849 2.181425 1.095594 8.436611 9.046185 9.248050 5.916447 6.273707 4.346723 4.342662 8.064805 2.514002 2.513145 0.000000 7.955743 5.962156 2.905314 5.795498 6.786808 5.389979 6.989481 4.812653 3.456296 7.933268 6.616964 2.172844 3.902263 8.475166 7.255605 8.167018 1.093535 3.437754 2.178240 7.443812 4.881726 8.428991 6.133185 4.996486 9.326798 7.278647 8.826754 0.000000 8.824815 5.917391 5.878674 4.831390 7.151648 5.923318 7.622195 4.635249 3.464280 8.030043 8.022100 3.913669 2.169875 8.769819 8.759924 9.113711 3.439481 1.094370 2.182683 7.179775 6.236512 7.987693 8.021109 2.513348 9.275675 9.265092 9.850145 4.347620 0.000000 9.316763 6.633982 5.031280 6.104885 7.876624 6.460910 8.225538 5.457533 3.955334 8.918718 8.205177 3.432473 3.433433 9.534419 8.868059 9.511734 2.170092 2.186051 1.094937 8.236932 6.334857 9.162733 7.939866 4.350812 10.213807 9.090796 10.178820 2.500974 2.527857 0.000000 C15H11Br3O 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 0 435.8718999999998 AuxInfo=1/0/N:16,14,15,18,19,10,11,13,17,7,9,12,5,6,8,3,1,2,4/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,19.1/rA:30BrBrBrO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;s2s5;s5;s4s6;s8;s7;s7;s3s9;s9;s10;s11;s14s15;s12;s13;s17s18;s5;s6;s10;s11;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2430860 0.1559837 0.1279023 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= 8911 NPrTT= 44047 LenC2= 8197 LenP2D= 26855. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 8.12D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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= 210 210 211 211 211 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -692.389157881720 -692.098903184027 0.290254697693 -692.464124676525 -0.365221492498 -692.639293673158 -0.175168996633 -692.660007980855 -0.020714307696 -692.663844147263 -0.003836166408 -692.664180823623 -0.000336676361 -692.664289671247 -0.000108847624 -692.664298383486 -0.000008712239 -692.664299695764 -0.000001312277 -692.664299857167 -0.000000161403 -692.664299890040 -0.000000032874 -692.664299891589 -0.000000001549 -692.664299891781 -0.000000000192 -692.664299891806 -0.000000000025 -692.664299891801 0.000000000005 -692.664299892 16 6.625508405570e+02 -4.031788179741e+03 1.457935223805e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=274794763. IVT= 160213 IEndB= 160213 NGot= 939524096 MDV= 669768074 LenX= 669768074 LenY= 669721408 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523577 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=274643718. 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 91 vectors produced by pass 0 Test12= 1.05D-14 1.08D-09 XBig12= 4.40D+02 7.93D+00. AX will form 91 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.05D-14 1.08D-09 XBig12= 1.15D+02 1.80D+00. 90 vectors produced by pass 2 Test12= 1.05D-14 1.08D-09 XBig12= 9.84D-01 1.16D-01. 90 vectors produced by pass 3 Test12= 1.05D-14 1.08D-09 XBig12= 6.85D-04 2.18D-03. 78 vectors produced by pass 4 Test12= 1.05D-14 1.08D-09 XBig12= 2.19D-07 2.98D-05. 10 vectors produced by pass 5 Test12= 1.05D-14 1.08D-09 XBig12= 2.37D-11 5.53D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.08D-09 XBig12= 3.62D-15 7.42D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 452 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.797 -13.358 215.896 5.912 -2.838 195.749 376.635 -23.854 397.573 -7.458 -14.703 436.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2520.200S 2018-04-14T01:14:11.000+02:00 -18.78423 -10.02550 -9.99244 -9.98584 -9.97918 -9.95713 -9.94226 -9.94190 -9.93850 -9.93508 -9.93310 -9.91764 -9.91717 -9.91672 -9.91610 -9.91559 -0.98284 -0.82422 -0.80419 -0.77780 -0.77012 -0.74096 -0.72182 -0.69959 -0.69361 -0.68547 -0.67027 -0.61834 -0.58140 -0.57345 -0.55762 -0.53952 -0.51476 -0.48472 -0.47559 -0.45628 -0.44364 -0.43284 -0.42266 -0.41545 -0.40795 -0.40074 -0.39669 -0.38752 -0.38255 -0.37236 -0.36384 -0.34950 -0.34624 -0.33561 -0.33187 -0.32505 -0.31559 -0.30874 -0.29850 -0.27612 -0.26542 -0.26400 -0.25357 -0.24713 -0.24203 -0.24140 -0.23518 -0.23079 -0.22217 -0.12932 -0.08580 -0.07533 -0.06933 -0.06630 -0.04494 -0.02855 -0.02401 0.02425 0.02761 0.03309 0.04416 0.04918 0.05895 0.06608 0.06900 0.07633 0.08273 0.08914 0.09803 0.10631 0.10979 0.11783 0.12311 0.12731 0.13366 0.14275 0.15084 0.15413 0.15778 0.16521 0.17513 0.18671 0.19739 0.20223 0.21127 0.22110 0.23175 0.24332 0.24435 0.25482 0.26733 0.27060 0.27582 0.28646 0.29147 0.30448 0.30977 0.32431 0.33118 0.33566 0.34081 0.34381 0.34775 0.35201 0.35647 0.36076 0.36424 0.36797 0.37276 0.37856 0.38052 0.38379 0.38874 0.39088 0.39803 0.40097 0.40703 0.40932 0.41431 0.41960 0.42897 0.43627 0.43928 0.45683 0.45779 0.46356 0.46729 0.47702 0.48184 0.48683 0.49689 0.50768 0.52067 0.53045 0.53885 0.56411 0.56844 0.58248 0.58792 0.59557 0.60607 0.61071 0.62034 0.64620 0.65133 0.68344 0.69530 0.71340 0.72247 0.74474 0.77005 0.79165 0.83122 0.86356 0.89199 0.89888 0.90888 0.92148 0.93801 0.94990 0.96717 0.97928 0.99821 1.02300 1.04113 1.06323 1.08496 1.10646 1.11105 1.12349 1.17242 1.17620 1.19238 1.26712 1.26929 1.29445 1.34357 1.44154 1.50299 1.68083 6.90399 7.13840 8.39206 22.25776 22.32309 22.47685 22.51196 22.53435 22.54761 22.55326 22.58475 22.61958 22.63859 22.65075 22.65343 22.67672 22.74913 22.76979 41.53154 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 Br Br Br O 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 0.018249 0.068264 0.018202 -0.182552 -0.671210 -0.569891 0.580966 0.186425 0.418104 -0.391164 -0.334745 -0.376550 -0.311594 -0.220102 -0.223503 -0.239380 -0.180417 -0.228335 -0.221093 0.339253 0.331261 0.238235 0.240599 0.274896 0.231689 0.229415 0.232138 0.255341 0.243493 0.244008 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 Br Br Br O C C C C C C C C C C C C C C C 0.018249 0.068264 0.018202 -0.182552 -0.331957 -0.238630 0.580966 0.186425 0.418104 -0.152929 -0.094146 -0.376550 -0.036698 0.011587 0.005912 -0.007242 0.074923 0.015158 0.022915 0.00000 1.41535593e+00 1.01982371e+00 2.08544766e-01 2.30797334e+02 -1.33584177e+01 2.15896278e+02 5.91203073e+00 -2.83829866e+00 1.95749015e+02 -5.2767 -5.0194 -0.0004 -0.0003 0.0002 2.1983 11.4062 24.6307 28.0316 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9716 24.6137 27.9768 49.0129 63.7787 69.0981 104.4410 108.2310 127.1266 143.8905 157.3684 197.9319 208.0204 233.9965 243.9128 273.9647 332.8968 400.3204 409.8131 414.8160 466.6692 477.7189 533.4223 535.9564 585.5964 614.6993 621.1573 634.4756 688.0121 696.1460 700.7161 744.7188 772.1370 784.9825 809.0695 823.2105 847.4108 878.8920 926.6562 958.1527 966.7113 976.4219 991.0313 997.0946 998.4159 1003.3637 1026.3098 1048.9503 1069.9941 1091.5786 1117.4800 1131.9602 1158.9809 1174.7036 1177.9684 1191.9695 1198.0585 1215.8826 1254.0270 1270.1172 1314.1101 1348.7971 1363.0658 1387.4970 1413.0882 1443.0350 1449.7313 1481.0615 1554.0806 1570.6871 1591.6929 1595.9674 1608.5771 3108.0809 3127.5780 3128.8204 3134.0258 3143.4467 3144.3745 3153.9764 3155.6432 3168.2738 3168.3854 3179.1256 8.9791 6.2306 20.5267 4.9693 6.8169 13.2909 25.5922 5.0437 16.4808 7.4931 9.2554 7.0850 8.1126 5.7429 6.1231 8.5995 8.6094 2.7918 5.5287 3.9195 4.1555 4.6229 5.0477 5.0358 5.8655 6.1527 6.0471 6.3027 5.8237 2.6014 2.3172 1.9956 1.9401 2.0955 4.6629 4.3611 1.2549 1.4165 1.4673 3.9640 1.5164 1.4326 5.6523 1.3814 1.3326 6.6810 2.3167 2.5288 2.1157 1.8341 1.7919 1.2164 1.2079 1.0671 1.0608 1.1510 1.5897 2.5869 1.6747 1.6975 1.4401 1.3328 7.4391 6.3812 2.2000 2.1495 2.3199 2.2504 7.0972 7.9585 5.9647 6.6821 6.0195 1.0869 1.0850 1.0858 1.0876 1.0862 1.0924 1.0968 1.0903 1.0951 1.1017 1.1007 0.0006 0.0022 0.0095 0.0070 0.0163 0.0374 0.1645 0.0348 0.1569 0.0914 0.1350 0.1635 0.2068 0.1853 0.2146 0.3803 0.5621 0.2636 0.5471 0.3974 0.5332 0.6216 0.8462 0.8523 1.1851 1.3698 1.3747 1.4949 1.6242 0.7428 0.6703 0.6521 0.6815 0.7608 1.7984 1.7413 0.5309 0.6447 0.7423 2.1442 0.8349 0.8048 3.2708 0.8092 0.7826 3.9628 1.4377 1.6394 1.4271 1.2876 1.3184 0.9183 0.9560 0.8676 0.8672 0.9635 1.3444 2.2533 1.5517 1.6134 1.4652 1.4286 8.1434 7.2379 2.5883 2.6372 2.8728 2.9084 10.0992 11.5681 8.9034 10.0279 9.1768 6.1859 6.2533 6.2626 6.2938 6.3237 6.3634 6.4282 6.3971 6.4767 6.5161 6.5545 0.3325 1.2423 0.0127 0.3110 0.3069 0.3945 0.5085 0.9396 2.2143 1.6916 0.2374 3.7201 0.5633 1.1136 0.5469 1.3206 19.2486 0.6497 8.4597 4.0027 13.1745 6.8457 9.1155 43.0247 79.7606 2.9388 14.3802 14.6314 14.1522 12.8811 81.9891 36.9746 17.5653 46.3544 1.9538 1.3956 0.8122 1.1050 0.1982 19.6772 6.3693 1.0220 1.5411 0.8450 0.1604 45.8952 3.3512 2.7781 5.7787 6.3033 3.1064 25.0573 8.2160 0.2231 0.4748 2.0684 16.0210 28.1081 56.2130 85.8304 46.0194 8.5491 5.8745 0.5173 47.3791 11.4558 17.1048 5.4463 67.6883 100.1984 0.4865 26.3133 1.1122 0.4996 2.5787 4.5336 0.9407 1.9560 16.9016 27.0597 3.7216 5.1070 20.6027 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