Gaussian 09 GINC-KIMIK2027 CBGUSER 000086389 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 522.0147191999997 0 1 AuxInfo=1/0/N:25,23,24,18,21,19,20,16,14,15,17,22,26,1,2,4,5,6,7,8,9,13,12,11,10,3/E:(2,3)(6,7)(14,15)(16,17,18)(19,20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,22.2,24.1/rA:32BrBrSFFFFFFOO1NN2C3C3C3C3C3C3C3C3CC3C3CCHHHHHH/rB:;;;;;;;;;;;;s3;s13s14;s12;s11s12s14;s3s13;s1s16;s2s16;s10;s4s5s6s15;s19s21;s20s21;s18;s7s8s9s10;s12;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14928.inp" -scrdir="/scratch/" chk=000086389.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000086389 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 79 79 32 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 0 1 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 6 7 8 9 10 10 11 12 12 12 13 13 14 14 15 16 16 18 19 20 21 21 23 24 25 25 25 19 20 14 18 22 22 22 26 26 26 21 26 17 16 17 27 15 18 15 17 22 19 20 25 23 24 23 24 28 29 30 31 32 1.8996 1.8996 1.6916 1.7161 1.3717 1.3715 1.3704 1.3499 1.3524 1.3499 1.3611 1.4232 1.2292 1.4011 1.4059 1.0178 1.3812 1.3146 1.3486 1.4729 1.4776 1.3949 1.3948 1.479 1.3949 1.3948 1.3948 1.3949 1.0874 1.0877 1.0948 1.0949 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 21 16 16 17 15 3 3 15 13 13 14 12 12 19 11 11 12 3 3 13 1 1 16 2 2 16 10 10 23 4 4 4 5 5 6 19 19 21 20 20 21 18 18 18 30 30 31 7 7 7 8 8 9 3 10 12 12 12 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 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 18 26 17 27 27 18 15 17 17 14 22 22 19 20 20 12 14 14 13 25 25 16 23 23 16 24 24 23 24 24 5 6 15 6 15 15 21 28 28 21 29 29 30 31 32 31 32 32 8 9 10 9 10 10 87.7791 118.2616 128.2809 114.3739 117.306 108.8477 112.545 118.548 128.9069 114.3754 117.93 127.6946 119.9966 120.0007 120.0027 124.0786 120.9763 114.9189 116.4528 119.0578 124.4893 122.0203 117.9824 119.9973 122.0176 117.9882 119.9943 120.0074 120.0028 119.9898 104.4932 104.9436 114.1554 104.9566 114.1296 113.1653 120.0047 120.3134 119.6804 120.0113 120.7653 119.2234 111.0478 111.0477 110.5346 108.6777 107.7023 107.7024 107.9327 109.8783 111.0896 107.9327 108.7923 111.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 14 14 26 26 21 21 21 17 17 27 27 16 16 27 27 18 18 15 15 3 3 17 17 3 3 15 15 13 13 13 14 14 14 12 12 20 20 12 12 19 19 3 3 3 13 13 13 1 1 16 16 2 2 16 16 10 10 24 24 10 10 23 23 3 3 3 3 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 14 14 18 18 21 21 26 26 26 16 16 16 16 17 17 17 17 15 15 18 18 15 15 15 15 17 17 17 17 22 22 22 22 22 22 19 19 19 19 20 20 20 20 25 25 25 25 25 25 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 15 17 13 25 23 24 7 8 9 19 20 19 20 11 14 11 14 14 22 3 25 13 22 13 22 11 12 11 12 4 5 6 4 5 6 1 23 1 23 2 24 2 24 30 31 32 30 31 32 21 28 21 28 21 29 21 29 19 28 19 28 20 29 20 29 -0.0003 179.9433 0.0006 -179.9246 -59.9992 120.0057 -29.9989 -148.6723 92.6472 90.0001 -89.9897 -87.6351 92.3751 -0.0068 -178.1543 177.5689 -0.5785 0.0005 -179.9782 -0.0008 179.92 -0.0001 179.9761 -179.9363 0.0399 -148.1416 30.0687 31.7914 -149.9983 179.9774 -59.9276 60.0239 0.0019 120.0969 -119.9516 0.009 179.9934 179.9988 -0.0168 0.0014 -180.0 -179.9885 0.0102 -60.5008 60.5472 -179.9767 119.5804 -119.3717 0.1044 179.9979 0.4456 0.013 -179.5393 179.9989 0.0213 0.0002 -179.9774 -179.9977 -0.4425 -0.0025 179.5526 179.9911 -0.0309 -0.004 179.974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 74453 LenC2= 11305 LenP2D= 35253. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 282 RedAO= T EigKep= 3.65D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00242 0.00491 0.00590 0.01047 0.01512 0.01555 0.01686 0.01791 0.01879 0.01917 0.02043 0.02149 0.02159 0.02165 0.02172 0.02222 0.02236 0.02333 0.02677 0.02991 0.03901 0.05084 0.07328 0.07618 0.10279 0.11069 0.15210 0.15704 0.15840 0.15856 0.15895 0.16017 0.16027 0.16142 0.17721 0.18241 0.19628 0.20554 0.21762 0.23369 0.23527 0.23943 0.24576 0.24864 0.24935 0.24971 0.25035 0.25040 0.25123 0.25139 0.25241 0.25430 0.25666 0.26656 0.27345 0.29150 0.29984 0.31152 0.32027 0.33514 0.34249 0.34268 0.34358 0.34850 0.35104 0.35422 0.36081 0.36548 0.41786 0.42554 0.43321 0.44409 0.44750 0.45602 0.46251 0.46447 0.47059 0.47322 0.47966 0.48645 0.50130 0.52077 0.53154 0.54324 0.54760 0.57939 0.60218 0.64486 0.90785 RFO step: Lambda=-7.99658879D-09. 1 2 0.00083527 0.00000044 0.00000031 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.69251 3.66275 3.41786 3.50797 2.67178 2.66615 2.67097 2.68352 2.62237 2.68685 2.71287 2.60692 2.37768 2.69372 2.64546 1.93519 2.64116 2.48910 2.63034 2.83707 2.84738 2.68584 2.69150 2.82739 2.66023 2.65870 2.66124 2.65530 2.06168 2.06350 2.08794 2.08773 2.08107 1.53027 2.12906 2.15198 2.05987 2.06492 1.97412 1.91230 2.10345 2.25803 2.03559 2.04515 2.20229 2.10467 2.13526 2.04307 2.15899 2.13021 1.99356 1.97249 2.10521 2.20541 2.08173 2.05456 2.14688 2.10331 2.05897 2.12029 2.16596 1.98001 2.13718 1.85796 1.86819 1.95874 1.85928 1.94665 1.96620 2.04574 2.09890 2.13843 2.07232 2.11979 2.09090 1.94735 1.94569 1.89644 1.87907 1.89701 1.89716 1.88631 1.84946 1.98055 1.88499 1.88019 1.97861 -0.00262 3.00529 0.00066 -3.12923 0.00419 -3.12749 -1.05775 3.13794 1.05328 2.00441 -1.15873 -1.01347 2.10658 0.07166 -3.03874 3.08920 -0.02120 -0.00385 3.11990 0.00153 3.13062 0.00422 -3.11770 -2.98828 0.17298 -2.21562 0.89536 0.76278 -2.40943 -2.67172 -0.58861 1.50131 0.45011 2.53321 -1.66005 -0.00693 3.14085 -3.12809 0.01969 -0.06134 3.11858 3.05943 -0.04384 -1.06397 1.03763 3.12800 2.09100 -2.09059 -0.00022 -3.12226 0.00356 0.01323 3.13906 -3.06998 0.05101 0.03423 -3.12797 3.12821 0.00277 -0.02417 3.13358 3.13297 0.01163 0.00110 -3.12023 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 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0.00004 0.00012 0.00013 0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00005 0.00003 0.00009 -0.00017 -0.00018 -0.00023 -0.00023 0.00005 0.00002 0.00001 -0.00001 -0.00004 -0.00005 0.00005 0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00011 -0.00011 -0.00010 -0.00014 -0.00014 -0.00013 0.00000 0.00004 0.00004 0.00008 -0.00004 -0.00001 -0.00001 0.00002 0.00011 0.00006 -0.00005 -0.00010 -0.00010 -0.00013 0.00004 0.00001 0.00000 0.00001 -0.00008 -0.00007 0.00006 0.00000 -0.00004 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00009 -0.00008 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00002 -0.00001 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3.66274 3.41778 3.50786 2.67180 2.66620 2.67090 2.68349 2.62234 2.68694 2.71289 2.60691 2.37770 2.69372 2.64545 1.93518 2.64114 2.48913 2.63038 2.83703 2.84740 2.68584 2.69150 2.82739 2.66023 2.65871 2.66124 2.65530 2.06167 2.06350 2.08794 2.08773 2.08107 1.53030 2.12904 2.15197 2.05986 2.06495 1.97410 1.91229 2.10359 2.25791 2.03558 2.04520 2.20225 2.10466 2.13526 2.04308 2.15898 2.13018 1.99360 1.97250 2.10525 2.20537 2.08172 2.05457 2.14688 2.10331 2.05897 2.12029 2.16595 1.98001 2.13719 1.85793 1.86821 1.95872 1.85929 1.94661 1.96626 2.04574 2.09890 2.13844 2.07231 2.11978 2.09091 1.94734 1.94572 1.89642 1.87907 1.89700 1.89717 1.88635 1.84944 1.98055 1.88498 1.88021 1.97858 -0.00261 3.00534 0.00071 -3.12924 0.00309 -3.12848 -1.05746 3.13816 1.05352 2.00441 -1.15873 -1.01350 2.10654 0.07172 -3.03877 3.08929 -0.02120 -0.00373 3.11994 0.00143 3.13058 0.00415 -3.11770 -2.98842 0.17292 -2.21641 0.89466 0.76205 -2.41007 -2.67082 -0.58779 1.50216 0.45093 2.53396 -1.65927 -0.00693 3.14083 -3.12807 0.01969 -0.06131 3.11857 3.05945 -0.04386 -1.06432 1.03729 3.12769 2.09058 -2.09099 -0.00060 -3.12225 0.00361 0.01327 3.13912 -3.07000 0.05100 0.03424 -3.12794 3.12829 0.00282 -0.02421 3.13351 3.13287 0.01152 0.00112 -3.12023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.003878 0.000835 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.878972e-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 R32 R33 1 2 3 3 4 5 6 7 8 9 10 10 11 12 12 12 13 13 14 14 15 16 16 18 19 20 21 21 23 24 25 25 25 19 20 14 18 22 22 22 26 26 26 21 26 17 16 17 27 15 18 15 17 22 19 20 25 23 24 23 24 28 29 30 31 32 1.954 1.9382 1.8087 1.8563 1.4138 1.4109 1.4134 1.4201 1.3877 1.4218 1.4356 1.3795 1.2582 1.4255 1.3999 1.0241 1.3976 1.3172 1.3919 1.5013 1.5068 1.4213 1.4243 1.4962 1.4077 1.4069 1.4083 1.4051 1.091 1.092 1.1049 1.1048 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 21 16 16 17 15 3 3 15 13 13 14 12 12 19 11 11 12 3 3 13 1 1 16 2 2 16 10 10 23 4 4 4 5 5 6 19 19 21 20 20 21 18 18 18 30 30 31 7 7 7 8 8 9 3 10 12 12 12 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 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 18 26 17 27 27 18 15 17 17 14 22 22 19 20 20 12 14 14 13 25 25 16 23 23 16 24 24 23 24 24 5 6 15 6 15 15 21 28 28 21 29 29 30 31 32 31 32 32 8 9 10 9 10 10 87.678 121.986 123.2995 118.0216 118.3112 113.1085 109.5666 120.519 129.3755 116.6309 117.1782 126.1819 120.5885 122.3411 117.0595 123.701 122.0518 114.2223 113.0155 120.6197 126.361 119.2744 117.7175 123.0072 120.511 117.9704 121.4836 124.1002 113.446 122.4513 106.4533 107.0397 112.2274 106.5291 111.5346 112.6547 117.2125 120.2579 122.5231 118.7351 121.4547 119.7997 111.5751 111.4799 108.6581 107.6627 108.6908 108.6991 108.0775 105.9664 113.477 108.0022 107.727 113.3657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 14 14 26 26 21 21 21 17 17 27 27 16 16 27 27 18 18 15 15 3 3 17 17 3 3 15 15 13 13 13 14 14 14 12 12 20 20 12 12 19 19 3 3 3 13 13 13 1 1 16 16 2 2 16 16 10 10 24 24 10 10 23 3 3 3 3 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 14 14 18 18 21 21 26 26 26 16 16 16 16 17 17 17 17 15 15 18 18 15 15 15 15 17 17 17 17 22 22 22 22 22 22 19 19 19 19 20 20 20 20 25 25 25 25 25 25 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 15 17 13 25 23 24 7 8 9 19 20 19 20 11 14 11 14 14 22 3 25 13 22 13 22 11 12 11 12 4 5 6 4 5 6 1 23 1 23 2 24 2 24 30 31 32 30 31 32 21 28 21 28 21 29 21 29 19 28 19 28 20 29 20 -0.1499 172.1906 0.0378 -179.2917 0.24 -179.1919 -60.6045 179.7909 60.3486 114.8441 -66.3901 -58.0674 120.6984 4.106 -174.1071 176.9982 -1.2149 -0.2204 178.7569 0.0877 179.3712 0.2417 -178.631 -171.216 9.9112 -126.9459 51.3002 43.7038 -138.0501 -153.0781 -33.7251 86.0189 25.7892 145.1422 -95.1138 -0.397 179.9575 -179.2261 1.1283 -3.5144 178.6814 175.2926 -2.5116 -60.9611 59.4517 179.2212 119.8052 -119.7819 -0.0125 -178.8926 0.2039 0.7582 179.8547 -175.8971 2.9224 1.961 -179.2195 179.233 0.1586 -1.3846 179.541 179.5059 0.6664 0.0633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 522.0147191999997 AuxInfo=1/0/N:25,23,24,18,21,19,20,16,14,15,17,22,26,1,2,4,5,6,7,8,9,13,12,11,10,3/E:(2,3)(6,7)(14,15)(16,17,18)(19,20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,22.2,24.1/rA:32BrBrSFFFFFFOO1NN2C3C3C3C3C3C3C3C3CC3C3CCHHHHHH/rB:;;;;;;;;;;;;s3;s13s14;s12;s11s12s14;s3s13;s1s16;s2s16;s10;s4s5s6s15;s19s21;s20s21;s18;s7s8s9s10;s12;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.771085 0.000000 4.529074 5.483899 0.000000 6.282824 4.844655 4.539751 0.000000 7.824556 5.705142 4.791024 2.168923 0.000000 7.316614 6.821171 4.772822 2.174618 2.174606 0.000000 5.361475 5.927586 8.759425 7.874508 9.823571 9.723232 0.000000 6.958030 6.944072 10.390821 9.756248 11.577651 11.703665 2.185267 0.000000 5.447545 7.196971 9.458146 9.506855 11.390125 11.230364 2.209891 2.185278 0.000000 5.215690 5.215679 8.392467 8.395278 10.063420 10.305129 2.286964 2.257101 2.287134 0.000000 4.051204 4.050881 3.803916 2.305539 4.176990 3.871704 6.019806 7.953916 7.411086 6.464160 0.000000 3.127942 3.127872 2.968570 4.086256 5.276179 5.521678 5.952021 7.509357 6.831167 5.552014 2.328985 0.000000 6.634555 6.412004 2.585145 3.650271 2.955564 2.938533 10.197779 11.983981 11.294917 10.167706 4.329440 4.661546 0.000000 4.581337 4.635094 1.691602 2.869424 3.498645 3.484387 7.949830 9.714211 9.008015 7.892662 2.354543 2.427153 2.294316 0.000000 5.840116 5.356435 2.535626 2.392424 2.391867 2.377847 8.938864 10.756722 10.162775 9.030887 3.008170 3.677719 1.381229 1.348555 0.000000 2.892117 2.891984 4.306703 4.945120 6.368207 6.616528 4.689334 6.134244 5.512930 4.150869 2.963840 1.401145 6.043200 3.782763 4.987817 0.000000 3.723463 3.723191 2.722560 2.814174 4.161002 4.150847 6.486969 8.269026 7.629262 6.517175 1.229169 1.405938 3.723833 1.472893 2.546174 2.525998 0.000000 6.125087 6.511343 1.716102 4.582539 4.146033 4.126991 10.198557 11.902362 11.055839 9.959142 4.671787 4.422975 1.314574 2.362526 2.192956 5.817276 3.804736 0.000000 1.899646 4.189425 4.931016 5.881036 7.470450 7.401407 4.109271 5.590490 4.537068 3.658643 3.657777 2.421401 6.885648 4.617153 5.880889 1.394893 3.390498 6.545875 0.000000 4.189488 1.899594 5.321414 5.280909 6.618458 7.200668 4.422921 5.583255 5.463136 3.658651 3.657729 2.421400 6.796842 4.639603 5.684915 1.394835 3.390441 6.700149 2.416008 0.000000 4.150707 4.150800 7.044353 7.182678 8.807125 9.051576 2.632102 3.459072 3.111878 1.361079 5.212157 4.190935 8.812535 6.539301 7.692496 2.789790 5.180853 8.600058 2.416016 2.416108 0.000000 6.687776 5.540665 3.984296 1.371729 1.371475 1.370352 9.008639 10.878500 10.493893 9.361443 3.106945 4.461459 2.450081 2.537438 1.477579 5.584050 3.177167 3.569345 6.530906 6.064750 8.082534 0.000000 2.835659 4.688650 6.312868 6.939409 8.620526 8.594059 3.058708 4.292073 3.198601 2.386823 4.750884 3.696400 8.245144 5.961940 7.192571 2.415994 4.661104 7.931484 1.394894 2.789757 1.394815 7.728258 0.000000 4.688557 2.835610 6.622175 6.438546 7.893541 8.421636 3.468603 4.282670 4.414922 2.386871 4.750665 3.696266 8.170998 5.979201 7.033102 2.415816 4.660904 8.059156 2.789612 1.394789 1.394934 7.338415 2.415868 0.000000 7.091119 7.747229 2.756438 6.013547 5.322483 5.302294 11.493298 13.140982 12.197786 11.127058 6.121060 5.668867 2.473346 3.809325 3.623917 7.032502 5.212673 1.479004 7.678677 7.939632 9.779220 4.906780 9.058159 9.280295 0.000000 5.609640 6.221137 9.169203 8.802321 10.646579 10.670285 1.349888 1.352404 1.349901 1.423184 6.857740 6.350959 10.841724 8.555555 9.645832 4.985044 7.124736 10.708435 4.307167 4.645503 2.390059 9.861675 2.997130 3.465780 11.925352 0.000000 3.407754 3.472101 2.496826 4.701735 5.542774 5.920653 6.719041 8.127249 7.382943 6.043546 3.202485 1.017793 4.528357 2.530490 3.801796 2.043565 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2.924752 2.930614 4.560899 4.788791 6.677120 6.140695 5.369090 6.420311 5.371019 4.257587 2.885385 1.425453 6.145215 3.790857 5.003280 0.000000 4.055279 3.423791 2.878020 2.963843 4.512297 3.836878 7.474730 8.715182 7.795773 6.547562 1.258216 1.399919 3.820916 1.501312 2.615870 2.486529 0.000000 6.222494 6.987274 1.856337 4.651619 4.038604 4.348560 10.975741 12.432004 11.153343 10.330761 4.823020 4.713544 1.317173 2.538729 2.265699 6.110721 4.011917 0.000000 1.953991 4.235053 5.067700 6.140937 7.936893 7.302840 4.372846 5.700858 4.377980 3.757433 3.920449 2.472626 7.064378 4.727726 6.054143 1.421286 3.546759 6.809001 0.000000 4.240997 1.938242 5.723268 4.756115 6.881349 6.330589 5.296220 5.914679 5.279447 3.680081 3.247095 2.496537 6.900325 4.625921 5.622629 1.424282 3.229085 7.089101 2.427018 0.000000 4.202069 4.195839 7.279824 7.123723 9.229108 8.483484 2.990489 3.607653 2.987408 1.435590 5.100186 4.251892 8.931772 6.565875 7.735970 2.826657 5.157521 8.901467 2.403761 2.419640 0.000000 7.183767 4.813900 4.106481 1.413845 1.410866 1.413415 10.520950 11.560555 10.847051 9.350655 3.347336 4.384205 2.479427 2.585355 1.506768 5.509630 3.240855 3.645013 6.738216 5.767160 8.044265 0.000000 2.891120 4.772981 6.466448 7.207406 9.143213 8.413486 3.052062 4.314070 3.050318 2.512175 4.945151 3.779575 8.429321 6.072161 7.365523 2.486286 4.793022 8.207911 1.407735 2.837534 1.408267 7.928898 0.000000 4.760753 2.879965 6.991249 6.038371 8.218913 7.553305 4.270385 4.588116 4.258268 2.374975 4.397391 3.783515 8.280282 5.979674 6.997609 2.470035 4.542208 8.436927 2.806916 1.406926 1.405126 7.095380 2.466002 0.000000 7.122808 8.447443 2.917853 6.075432 5.138947 5.596080 12.122449 13.661491 12.262076 11.611473 6.268102 6.043636 2.512034 4.006831 3.712072 7.421837 5.449667 1.496190 7.981352 8.481578 10.182774 4.985663 9.380503 9.809410 0.000000 5.648394 6.548724 9.409786 9.564228 11.677530 10.824683 1.420056 1.387699 1.421822 1.379522 7.389998 6.587637 11.263890 8.890416 10.111766 5.185711 7.505181 11.127137 4.356832 4.871168 2.462135 10.465826 2.955878 3.670860 12.326517 0.000000 3.042301 3.889193 2.880922 4.334354 5.655769 5.637369 7.201397 8.338187 6.963696 6.237934 3.235586 1.024057 4.644142 2.544976 3.788368 2.110024 2.090039 4.406338 2.839022 3.239883 4.815022 4.690883 4.186470 4.467228 5.614268 7.052453 0.000000 2.972496 5.863501 7.026981 8.210882 10.082623 9.315287 2.548303 4.093261 2.552579 2.812560 5.833915 4.644715 9.172430 6.852456 8.189954 3.466600 5.655773 8.831231 2.172503 3.928394 2.196714 8.854732 1.090993 3.462570 9.907113 2.713035 4.938231 0.000000 5.852329 2.990138 7.897802 6.367085 8.601556 7.945754 4.687355 4.541878 4.666212 2.545982 5.033091 4.678072 8.968188 6.742942 7.637061 3.465128 5.310901 9.241515 3.898647 2.185217 2.166054 7.541446 3.445331 1.091958 10.652285 3.925380 5.381309 4.354874 0.000000 7.122060 8.710325 3.182018 6.586752 5.712319 6.421374 12.288939 13.776007 12.239954 11.752469 6.821787 6.221742 3.234943 4.463235 4.328668 7.584139 5.858561 2.162206 8.077528 8.686501 10.324875 5.632953 9.472839 10.001531 1.104888 12.427921 5.626473 9.959088 10.868924 0.000000 7.078033 8.992807 3.168673 6.743547 5.947998 6.055393 12.084770 13.761333 12.356642 11.784113 6.523581 6.398190 3.233651 4.449437 4.321339 7.706521 5.787994 2.160942 8.116593 8.846847 10.376300 5.635842 9.485158 10.118146 1.104781 12.411361 6.019876 9.922049 11.007159 1.783829 0.000000 8.145473 8.960752 3.844529 6.250913 4.932815 5.565746 13.042430 14.540223 13.209651 12.449237 6.831179 6.822920 2.629473 4.619310 4.001291 8.226232 6.107243 2.122641 8.891357 9.190258 11.018928 5.038255 10.293016 10.549264 1.101256 13.225157 6.448737 10.870822 11.334787 1.792594 1.792599 0.000000 0.2189780 0.0696738 0.0554078 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= 265 265 265 265 265 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 14535 NPrTT= 74453 LenC2= 11110 LenP2D= 34540. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 282 RedAO= T EigKep= 4.49D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 258 258 259 259 259 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1780.63754580313 -1780.04177676001 0.595769043124 -1780.75738997309 -0.715613213085 -1781.14343312403 -0.386043150936 -1781.15933065123 -0.015897527200 -1781.18346030925 -0.024129658021 -1781.18496961328 -0.001509304037 -1781.18526236713 -0.000292753841 -1781.18530538021 -0.000043013080 -1781.18531048237 -0.000005102163 -1781.18531164837 -0.000001165997 -1781.18531192081 -0.000000272446 -1781.18531195878 -0.000000037971 -1781.18531196740 -0.000000008618 -1781.18531196800 -0.000000000600 -1781.18531196805 -0.000000000044 -1781.18531196803 0.000000000011 -1781.18531197 17 1.758774753600e+03 -9.112237201228e+03 3.112094655410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737678. IVT= 260570 IEndB= 260570 NGot= 939524096 MDV= 143118871 LenX= 143118871 LenY= 143038906 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.76590757e-02 -2.74879482e+00 1.25993511e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 35 16 9 9 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.008993048 -0.009898385 -0.010215099 0.011044565 0.007349025 0.009079198 -0.027097179 -0.057567689 0.008765727 -0.018704394 0.017999162 0.001441965 0.022007884 0.009917943 0.035724722 0.024020979 -0.003367327 -0.033794823 0.026107659 0.024635981 -0.027995087 -0.028424275 0.014869921 0.014182058 -0.012017928 -0.034433511 -0.027579991 -0.048236250 0.010676730 0.005549647 -0.029572203 0.019437162 -0.025434624 0.025132211 -0.011156429 0.006833374 0.012192813 0.005242205 -0.000658232 -0.054467401 0.025995860 -0.000503249 0.021348041 0.016855269 -0.004124786 0.017925871 0.006506274 -0.008567551 -0.009415276 -0.014343651 0.008878807 0.054536653 -0.011882849 0.005812457 -0.018082709 0.002110858 -0.000016665 -0.016443256 0.001024261 0.001920189 0.042008754 -0.005333207 -0.005126781 -0.011152290 0.005584110 -0.003546727 -0.005552324 -0.011075416 -0.009738457 -0.011362715 0.009456515 0.012260724 0.010108246 -0.002919939 0.000563461 0.013286271 -0.004755334 0.039832760 0.004252675 -0.002592933 0.005651252 -0.002287451 -0.002770395 -0.003002994 -0.002074125 0.002803773 0.002135958 -0.000614455 -0.004934664 0.005293590 -0.000142336 -0.006578760 -0.003016001 0.002680895 0.003145440 -0.000604823 0.057567689 0.018641537 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1781.24231527489 -1781.24235140023 -0.000036125341 -1781.24235140633 -0.000000006099 -1781.24235158198 -0.000000175655 -1781.24235171853 -0.000000136543 -1781.24235174560 -0.000000027074 -1781.24235174582 -0.000000000216 -1781.24235174601 -0.000000000191 -1781.24235174605 -0.000000000043 -1781.24235175 9 1.756601640095e+03 -8.990471120809e+03 3.052664640243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737678. IVT= 260570 IEndB= 260570 NGot= 939524096 MDV= 143118871 LenX= 143118871 LenY= 143038906 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.164314 -24.341094 -24.335466 -24.335459 -24.308510 -24.305593 -24.303249 -18.878099 -18.774219 -14.074989 -14.050755 -10.228965 -10.164507 -10.051741 -10.032910 -10.013784 -10.011064 -10.006856 -10.006235 -9.997916 -9.994778 -9.965857 -9.960693 -9.937699 -7.765604 -5.787311 -5.782774 -5.777564 -1.235362 -1.192914 -1.153839 -1.144284 -1.116529 -1.112804 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13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21594 0.79200 1.32839 1.01252 1.31150 0.48770 0.24308 0.50050 0.02209 0.01315 0.01773 1.21716 0.79725 1.24287 1.15104 1.25505 0.39578 0.34450 0.44110 0.01969 0.02094 0.01912 0.74110 1.22725 0.97906 1.00627 1.09301 0.88277 1.79424 1.79475 1.80531 0.21059 0.21088 0.20961 0.65552 0.65894 0.78823 0.43004 0.42320 0.81762 1.13103 0.86122 1.03059 0.91699 1.20389 1.36289 1.34186 0.37810 0.46392 0.46138 1.13104 0.86122 1.03242 0.91264 1.21558 1.40931 1.28228 0.38667 0.48528 0.42591 1.13105 0.86122 1.03279 0.91459 1.39636 1.31609 1.19188 0.49181 0.43599 0.37124 1.13105 0.86121 1.03318 0.91182 1.40453 1.39265 1.10633 0.49437 0.48533 0.33618 1.13104 0.86120 1.03720 0.89707 1.15760 1.33761 1.41463 0.33842 0.44804 0.49205 1.13105 0.86121 1.03292 0.91205 1.40669 1.16711 1.32973 0.49697 0.36496 0.45693 1.13228 0.85935 0.94793 0.87588 0.98810 1.19063 1.28128 0.17059 0.36003 0.42689 1.13256 0.85908 0.98087 0.86802 1.30063 1.02963 1.03367 0.40927 0.24754 0.30428 1.15912 0.83111 0.81878 0.75483 0.94883 1.06576 1.10894 0.11140 0.31171 0.37439 1.15978 0.83027 0.89258 0.73846 1.10109 0.94757 0.87532 0.24126 -0.06293 0.26495 1.17442 0.81381 0.73792 0.73250 0.93159 0.81522 0.83108 0.07855 0.03080 0.31385 1.17429 0.81406 0.76540 0.30879 0.86522 0.87488 0.86821 0.07092 -0.18356 0.19824 1.17429 0.81405 0.75439 0.30746 0.82545 0.90134 0.86435 -0.03343 -0.34082 0.03329 1.17449 0.81394 0.78593 0.26512 0.87536 0.82770 0.79233 0.08411 0.05406 0.09815 1.17462 0.81396 0.78103 0.49473 0.82543 0.89599 0.78155 0.05945 0.00612 0.24890 1.17451 0.81384 0.73948 0.76452 0.92148 0.78695 0.81832 0.12603 0.00180 0.22237 1.17450 0.81386 0.73991 0.74839 0.88859 0.83866 0.80270 0.11968 0.01808 0.19461 1.17446 0.81400 0.77811 0.30523 0.72150 0.93891 0.86867 -0.05227 -0.07885 0.14195 1.17485 0.81371 0.80921 0.37904 0.69323 0.88545 0.70989 0.07308 0.10475 0.06936 1.17428 0.81404 0.74981 0.52488 0.91366 0.90444 0.83212 0.06674 0.10075 0.21203 1.17431 0.81404 0.75103 0.55430 0.89784 0.92637 0.81719 0.07522 0.16834 0.19001 1.17416 0.81435 0.72483 0.71963 0.90155 0.90592 0.94017 0.17113 0.18262 0.18791 1.17479 0.81416 0.82373 0.19934 0.78357 0.74830 0.74939 0.09784 0.10948 0.09915 0.48655 0.17377 0.50602 0.19566 0.50465 0.20282 0.50364 0.24817 0.50337 0.24509 0.50256 0.22459 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 Br Br S F F F F F F O O N N C C C C C C C C C C C C C H H H H H H 0.055393 0.095481 0.271608 -0.151873 -0.142337 -0.143011 -0.156659 -0.114864 -0.159618 -0.232949 -0.165559 -0.484879 0.011657 -0.459720 0.243560 0.699634 0.228811 -0.081776 -0.369313 -0.338979 0.388286 0.287427 -0.292759 -0.368655 -0.722278 0.400243 0.339686 0.298323 0.292530 0.248189 0.251544 0.272854 0.00000 2.98340016e-01 -2.50922129e+00 6.27961282e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7583 -6.3778 1.5961 6.6181 -181.7160 -165.0057 -174.5059 -28.6028 -4.2942 2.4006 -7.9734 8.7368 -0.7634 -28.6028 -4.2942 2.4006 95.9857 59.2695 -77.3726 20.7212 -97.0098 -41.4183 -11.9917 28.3831 -23.4765 -2.6835 -15758.1685 -3033.4716 -882.3603 -675.7203 -483.0873 -132.1025 -360.5070 -291.4301 -408.1117 -2799.6111 -2698.7707 -655.3657 -106.2135 -96.7926 0.0719 0 -1781.2423517 6.631E-9 9.15E-6 -5.9280607,6.4956116,-0.5675509,-21.2654587,-3.1926423,1.7847678 C01 [X(C13H6Br2F6N2O2S1)] 0.29834 -2.5092213 0.6279613 @ 0.000002210 0.000001891 -0.000010387 0.000000193 -0.000003390 0.000008222 0.000010222 0.000021410 0.000002663 -0.000022151 0.000005959 0.000026565 -0.000006273 -0.000004517 0.000006380 -0.000007535 -0.000001570 0.000021385 0.000006476 0.000005952 0.000000600 0.000000340 0.000000392 -0.000000931 0.000002355 -0.000000621 -0.000015065 0.000014964 0.000002650 -0.000006372 -0.000001715 0.000005237 0.000013720 0.000002916 -0.000011430 0.000000850 0.000007635 0.000002419 0.000023811 -0.000004841 -0.000022045 -0.000009972 -0.000007542 0.000010355 0.000002388 -0.000001884 0.000000960 -0.000004286 0.000007230 0.000006079 -0.000007510 -0.000013553 -0.000013305 -0.000005937 0.000001752 -0.000000785 -0.000005673 -0.000007620 -0.000004222 0.000005243 -0.000015067 -0.000004279 -0.000000410 0.000034880 0.000002257 -0.000013557 -0.000001858 0.000003043 -0.000002489 0.000005269 -0.000000082 0.000001046 0.000004996 0.000006017 -0.000006823 -0.000008524 -0.000013081 -0.000010167 -0.000003813 -0.000000612 0.000000001 -0.000000873 0.000001940 -0.000010195 -0.000001605 -0.000004237 0.000004439 0.000001157 0.000000921 -0.000003416 0.000001945 0.000003074 -0.000003117 0.000000314 0.000003620 -0.000001005 522.0147191999997 AuxInfo=1/0/N:25,23,24,18,21,19,20,16,14,15,17,22,26,1,2,4,5,6,7,8,9,13,12,11,10,3/E:(2,3)(6,7)(14,15)(16,17,18)(19,20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,22.2,24.1/rA:32BrBrSFFFFFFOO1NN2C3C3C3C3C3C3C3C3CC3C3CCHHHHHH/rB:;;;;;;;;;;;;s3;s13s14;s12;s11s12s14;s3s13;s1s16;s2s16;s10;s4s5s6s15;s19s21;s20s21;s18;s7s8s9s10;s12;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000086389 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H6Br2F6N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 522.0147191999997 0 1 AuxInfo=1/0/N:25,23,24,18,21,19,20,16,14,15,17,22,26,1,2,4,5,6,7,8,9,13,12,11,10,3/E:(2,3)(6,7)(14,15)(16,17,18)(19,20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,22.2,24.1/rA:32BrBrSFFFFFFOO1NN2C3C3C3C3C3C3C3C3CC3C3CCHHHHHH/rB:;;;;;;;;;;;;s3;s13s14;s12;s11s12s14;s3s13;s1s16;s2s16;s10;s4s5s6s15;s19s21;s20s21;s18;s7s8s9s10;s12;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17709.inp" -scrdir="/scratch/" chk=000086389-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 000086389 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 79 79 32 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 3 3 0 1 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000161 0.000041 0.099745 0.029750 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.356156e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2399.9624661337 282 650 282 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 522.0147191999997 AuxInfo=1/0/N:25,23,24,18,21,19,20,16,14,15,17,22,26,1,2,4,5,6,7,8,9,13,12,11,10,3/E:(2,3)(6,7)(14,15)(16,17,18)(19,20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,22.2,24.1/rA:32BrBrSFFFFFFOO1NN2C3C3C3C3C3C3C3C3CC3C3CCHHHHHH/rB:;;;;;;;;;;;;s3;s13s14;s12;s11s12s14;s3s13;s1s16;s2s16;s10;s4s5s6s15;s19s21;s20s21;s18;s7s8s9s10;s12;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.841155 0.000000 4.366948 6.050602 0.000000 6.942326 3.527916 4.661575 0.000000 8.339957 5.717098 4.930068 2.262622 0.000000 7.768726 5.437335 4.850748 2.273294 2.263395 0.000000 5.364875 7.077967 9.235698 9.760497 11.812153 10.752636 0.000000 7.036027 7.411472 10.743684 10.583169 12.755160 11.873991 2.272716 0.000000 5.384239 7.017705 9.378602 9.986965 12.005202 11.353145 2.269124 2.273070 0.000000 5.402092 5.238100 8.704646 8.366949 10.529154 9.723731 2.341047 2.234853 2.341039 0.000000 4.695125 3.328615 3.885227 2.963401 4.730940 3.507739 7.279553 8.510539 7.903948 6.381448 0.000000 3.138668 3.206062 3.245767 3.890861 5.509436 5.158866 6.692425 7.840433 6.698068 5.682927 2.344683 0.000000 6.824998 6.471631 2.663253 3.652793 2.765088 3.202471 11.179130 12.508335 11.415062 10.341990 4.437668 4.759416 0.000000 4.749962 4.563320 1.808652 2.919903 3.675065 3.387974 8.830661 10.136671 9.069646 7.978903 2.417012 2.436860 2.373784 0.000000 6.139552 5.126844 2.625810 2.425087 2.412786 2.430784 10.080978 11.312162 10.351638 9.122676 3.154524 3.685744 1.397643 1.391915 0.000000 2.924752 2.930613 4.560899 4.788791 6.677121 6.140696 5.369091 6.420311 5.371020 4.257587 2.885385 1.425453 6.145215 3.790857 5.003280 0.000000 4.055278 3.423790 2.878020 2.963843 4.512297 3.836879 7.474730 8.715182 7.795773 6.547561 1.258217 1.399918 3.820916 1.501312 2.615870 2.486529 0.000000 6.222494 6.987274 1.856337 4.651619 4.038604 4.348560 10.975742 12.432004 11.153343 10.330761 4.823020 4.713544 1.317173 2.538729 2.265699 6.110722 4.011918 0.000000 1.953991 4.235053 5.067700 6.140937 7.936894 7.302840 4.372846 5.700858 4.377980 3.757433 3.920449 2.472626 7.064378 4.727727 6.054143 1.421286 3.546758 6.809002 0.000000 4.240997 1.938242 5.723267 4.756115 6.881350 6.330589 5.296221 5.914679 5.279447 3.680081 3.247096 2.496537 6.900325 4.625922 5.622629 1.424283 3.229085 7.089101 2.427018 0.000000 4.202069 4.195839 7.279824 7.123723 9.229109 8.483484 2.990490 3.607653 2.987409 1.435589 5.100186 4.251892 8.931772 6.565876 7.735970 2.826658 5.157521 8.901468 2.403762 2.419640 0.000000 7.183768 4.813900 4.106481 1.413845 1.410866 1.413415 10.520951 11.560556 10.847051 9.350655 3.347336 4.384206 2.479427 2.585354 1.506768 5.509631 3.240855 3.645013 6.738216 5.767161 8.044265 0.000000 2.891119 4.772981 6.466448 7.207406 9.143214 8.413486 3.052063 4.314070 3.050318 2.512175 4.945151 3.779575 8.429321 6.072162 7.365523 2.486286 4.793022 8.207911 1.407735 2.837534 1.408267 7.928898 0.000000 4.760753 2.879965 6.991249 6.038371 8.218914 7.553306 4.270385 4.588116 4.258267 2.374974 4.397392 3.783515 8.280282 5.979675 6.997609 2.470035 4.542208 8.436928 2.806916 1.406926 1.405125 7.095381 2.466002 0.000000 7.122808 8.447443 2.917853 6.075431 5.138947 5.596080 12.122449 13.661491 12.262076 11.611473 6.268102 6.043636 2.512034 4.006831 3.712071 7.421836 5.449667 1.496189 7.981352 8.481578 10.182775 4.985662 9.380503 9.809411 0.000000 5.648394 6.548723 9.409785 9.564228 11.677530 10.824684 1.420056 1.387700 1.421821 1.379522 7.389998 6.587636 11.263889 8.890416 10.111765 5.185710 7.505180 11.127137 4.356832 4.871167 2.462135 10.465826 2.955877 3.670860 12.326517 0.000000 3.042301 3.889192 2.880922 4.334354 5.655769 5.637369 7.201397 8.338187 6.963696 6.237934 3.235586 1.024057 4.644142 2.544976 3.788368 2.110023 2.090038 4.406339 2.839022 3.239882 4.815022 4.690884 4.186470 4.467228 5.614268 7.052452 0.000000 2.972496 5.863501 7.026981 8.210882 10.082624 9.315288 2.548304 4.093261 2.552579 2.812561 5.833915 4.644716 9.172430 6.852457 8.189954 3.466601 5.655773 8.831232 2.172503 3.928395 2.196714 8.854732 1.090993 3.462571 9.907113 2.713035 4.938231 0.000000 5.852329 2.990138 7.897801 6.367085 8.601556 7.945754 4.687356 4.541878 4.666212 2.545981 5.033092 4.678071 8.968188 6.742943 7.637062 3.465128 5.310901 9.241515 3.898647 2.185217 2.166053 7.541447 3.445331 1.091958 10.652285 3.925379 5.381309 4.354874 0.000000 7.122061 8.710324 3.182018 6.586752 5.712319 6.421375 12.288940 13.776007 12.239954 11.752470 6.821787 6.221743 3.234943 4.463235 4.328668 7.584139 5.858561 2.162206 8.077528 8.686501 10.324876 5.632952 9.472840 10.001531 1.104888 12.427921 5.626474 9.959088 10.868924 0.000000 7.078033 8.992807 3.168673 6.743547 5.947998 6.055394 12.084771 13.761334 12.356642 11.784113 6.523581 6.398191 3.233651 4.449438 4.321339 7.706520 5.787995 2.160942 8.116593 8.846847 10.376301 5.635842 9.485158 10.118147 1.104782 12.411361 6.019876 9.922049 11.007159 1.783830 0.000000 8.145473 8.960752 3.844529 6.250913 4.932815 5.565746 13.042430 14.540224 13.209651 12.449237 6.831179 6.822920 2.629473 4.619309 4.001291 8.226231 6.107243 2.122641 8.891357 9.190258 11.018928 5.038255 10.293016 10.549264 1.101256 13.225156 6.448737 10.870822 11.334787 1.792593 1.792600 0.000000 C13H6Br2F6N2O2S 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 0 522.0147191999997 AuxInfo=1/0/N:25,23,24,18,21,19,20,16,14,15,17,22,26,1,2,4,5,6,7,8,9,13,12,11,10,3/E:(2,3)(6,7)(14,15)(16,17,18)(19,20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,22.2,24.1/rA:32BrBrSFFFFFFOO1NN2C3C3C3C3C3C3C3C3CC3C3CCHHHHHH/rB:;;;;;;;;;;;;s3;s13s14;s12;s11s12s14;s3s13;s1s16;s2s16;s10;s4s5s6s15;s19s21;s20s21;s18;s7s8s9s10;s12;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2189781 0.0696738 0.0554078 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= 14535 NPrTT= 74453 LenC2= 11110 LenP2D= 34540. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 282 RedAO= T EigKep= 4.49D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 258 258 259 259 259 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1780.70961952573 -1780.03988656356 0.669732962170 -1780.83881169434 -0.798925130777 -1781.20910811200 -0.370296417661 -1781.22126410545 -0.012155993445 -1781.24039400233 -0.019129896883 -1781.24210102412 -0.001707021795 -1781.24230138120 -0.000200357080 -1781.24234569083 -0.000044309621 -1781.24235430276 -0.000008611940 -1781.24235703115 -0.000002728384 -1781.24235762433 -0.000000593183 -1781.24235772000 -0.000000095672 -1781.24235773266 -0.000000012653 -1781.24235773526 -0.000000002603 -1781.24235773550 -0.000000000238 -1781.24235773545 0.000000000046 -1781.24235774 17 1.756601645455e+03 -8.990471193652e+03 3.052664724328e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738130. IVT= 261022 IEndB= 261022 NGot= 939524096 MDV= 143118419 LenX= 143118419 LenY= 143038454 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523490 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807487193. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.83D-14 1.01D-09 XBig12= 5.68D+02 8.23D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.83D-14 1.01D-09 XBig12= 2.40D+02 2.29D+00. 96 vectors produced by pass 2 Test12= 1.83D-14 1.01D-09 XBig12= 1.68D+00 2.09D-01. 96 vectors produced by pass 3 Test12= 1.83D-14 1.01D-09 XBig12= 2.27D-03 5.19D-03. 95 vectors produced by pass 4 Test12= 1.83D-14 1.01D-09 XBig12= 6.26D-07 7.65D-05. 35 vectors produced by pass 5 Test12= 1.83D-14 1.01D-09 XBig12= 1.41D-10 2.00D-06. 3 vectors produced by pass 6 Test12= 1.83D-14 1.01D-09 XBig12= 4.60D-14 2.90D-08. 1 vectors produced by pass 7 Test12= 1.83D-14 1.01D-09 XBig12= 1.63D-16 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 518 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.822 12.284 248.374 -9.588 -4.546 110.171 515.211 -9.496 506.282 -19.240 -30.129 206.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3349.700S 2017-06-13T19:15:28.000+02:00 -88.16430 -24.34109 -24.33547 -24.33545 -24.30850 -24.30559 -24.30326 -18.87809 -18.77423 -14.07499 -14.05075 -10.22897 -10.16450 -10.05174 -10.03291 -10.01378 -10.01107 -10.00686 -10.00624 -9.99791 -9.99477 -9.96586 -9.96069 -9.93770 -7.76560 -5.78730 -5.78277 -5.77755 -1.23536 -1.19291 -1.15384 -1.14428 -1.11652 -1.11280 -1.06084 -0.99117 -0.93772 -0.90373 -0.84552 -0.80397 -0.78659 -0.77774 -0.76437 -0.73740 -0.71373 -0.69855 -0.68523 -0.65109 -0.62227 -0.60408 -0.60074 -0.57590 -0.56306 -0.56069 -0.54962 -0.54704 -0.54128 -0.52056 -0.51646 -0.50706 -0.49137 -0.47347 -0.44602 -0.43638 -0.43265 -0.43126 -0.42809 -0.42284 -0.41858 -0.41627 -0.40935 -0.40536 -0.39897 -0.39660 -0.39225 -0.38915 -0.38773 -0.38242 -0.38143 -0.37622 -0.37505 -0.37215 -0.36385 -0.36030 -0.35744 -0.35565 -0.34718 -0.34404 -0.32960 -0.29623 -0.29425 -0.28948 -0.27551 -0.27332 -0.26733 -0.26542 -0.25080 -0.24809 -0.23950 -0.12220 -0.09736 -0.09328 -0.08969 -0.07196 -0.05683 -0.05413 -0.04002 -0.00750 0.00275 0.00727 0.01641 0.02013 0.02699 0.03502 0.03604 0.04408 0.04591 0.04956 0.05217 0.05861 0.06611 0.07883 0.08219 0.09200 0.11521 0.12012 0.12294 0.12855 0.13846 0.14913 0.15685 0.15992 0.16535 0.18183 0.18514 0.20295 0.21033 0.21987 0.22659 0.22796 0.22910 0.23858 0.24391 0.25344 0.25758 0.26422 0.26824 0.27599 0.28132 0.29674 0.30305 0.31380 0.32013 0.32270 0.32870 0.33322 0.33825 0.34464 0.34609 0.35000 0.36098 0.36162 0.36854 0.37861 0.38581 0.38893 0.39244 0.39383 0.39868 0.40656 0.41338 0.42727 0.43169 0.43793 0.44692 0.45152 0.45720 0.46516 0.47547 0.48473 0.49302 0.50368 0.53225 0.53507 0.54383 0.55219 0.56166 0.57032 0.57958 0.59768 0.61001 0.62483 0.63787 0.66177 0.66887 0.67700 0.68680 0.69684 0.71327 0.71665 0.74244 0.75256 0.76287 0.76559 0.78263 0.78747 0.80734 0.81858 0.83413 0.84999 0.85496 0.86372 0.87363 0.87785 0.88407 0.89548 0.92275 0.93565 0.93734 0.96442 0.96567 0.98065 1.00088 1.00562 1.02720 1.03054 1.03975 1.05713 1.05833 1.07829 1.08471 1.08677 1.09349 1.11606 1.13067 1.13848 1.17886 1.17977 1.18462 1.25809 1.26108 1.35792 1.39377 1.45327 1.65982 1.70278 1.71942 1.83273 1.84324 1.86003 2.18009 2.19939 5.05569 5.09682 5.18635 7.40123 7.61053 8.34025 22.18979 22.22106 22.27479 22.39203 22.43790 22.47283 22.53028 22.54277 22.59240 22.60365 22.64915 22.67031 22.73706 31.48441 31.48728 41.48133 41.54422 52.85310 52.89767 52.91814 52.92719 53.03898 53.06244 191.66591 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 Br Br S F F F F F F O O N N C C C C C C C C C C C C C H H H H H H 0.055422 0.095450 0.271557 -0.151917 -0.142338 -0.143038 -0.156661 -0.114860 -0.159605 -0.232988 -0.165558 -0.484886 0.011629 -0.459598 0.243442 0.699431 0.228752 -0.081730 -0.369390 -0.338729 0.388696 0.287602 -0.293115 -0.368670 -0.722287 0.400205 0.339688 0.298374 0.292533 0.248189 0.251544 0.272854 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br Br S F F F F F F O O N N C C C C C C C C C C C C C 0.055422 0.095450 0.271557 -0.151917 -0.142338 -0.143038 -0.156661 -0.114860 -0.159605 -0.232988 -0.165558 -0.145198 0.011629 -0.459598 0.243442 0.699431 0.228752 -0.081730 -0.369390 -0.338729 0.388696 0.287602 0.005259 -0.076137 0.050300 0.400205 0.00000 2.41111957e-01 2.15797441e+00 -1.43683266e+00 3.07821958e+02 1.22841319e+01 2.48374315e+02 -9.58771423e+00 -4.54594358e+00 1.10171021e+02 -3.2232 -0.0011 -0.0008 -0.0002 2.8478 4.6812 11.5923 12.4671 24.1083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5314 12.2323 24.0601 26.4874 31.0244 51.3278 60.6854 68.5478 76.9179 81.3206 100.1182 113.7155 123.9747 125.7683 143.8068 168.9996 180.3023 184.9380 199.3961 244.4051 252.4102 264.6386 279.1150 305.9379 326.4926 332.3443 350.0768 370.3754 381.0251 393.4052 421.3103 447.0114 489.8186 491.3568 503.9743 510.2876 528.2322 530.9821 546.3490 551.6336 563.5733 573.1518 605.4941 635.4864 641.1991 684.0074 696.7267 712.6795 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