Gaussian 09 GINC-KIMIK2035 CBGUSER 000182964 EM64L-G09RevD.01 16-Oct-2017 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 506.01531919999974 0 1 AuxInfo=1/0/N:25,20,21,22,16,18,19,13,14,15,17,24,23,1,2,7,8,9,4,5,6,12,11,10,3/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:31BrBrSFFFFFFO1NN2C3C3C3C3C3C3C3C3C3C3CCCHHHHHH/rB:;;;;;;;;;;;s11;s3;s12s14;;s10s11s14;s1s13;s2s13;s16s18;s16s19;s3s12;s4s5s6s15;s7s8s9s16;s22;s11;s20;s21;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12928.inp" -scrdir="/scratch/" chk=000182964.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 000182964 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 79 79 32 19 19 19 19 19 19 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 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 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 (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 1 2 3 3 4 5 6 7 8 9 10 11 11 11 12 12 13 13 14 14 15 16 16 16 18 19 20 21 22 25 25 25 18 19 14 22 23 23 23 24 24 24 17 13 17 26 15 22 18 19 15 17 23 20 21 24 20 21 27 28 25 29 30 31 1.8837 1.8891 1.729 1.781 1.3425 1.3446 1.3364 1.3416 1.3437 1.3442 1.209 1.4262 1.4114 1.0263 1.406 1.3186 1.4029 1.4069 1.3723 1.4814 1.5056 1.4024 1.4072 1.5055 1.3962 1.3906 1.0958 1.0954 1.4662 1.1031 1.1042 1.109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 13 13 17 15 11 11 18 3 3 15 12 12 14 20 20 21 10 10 11 1 1 13 2 2 13 16 16 18 16 16 19 3 3 12 4 4 4 5 5 6 7 7 7 8 8 9 22 22 22 29 29 30 3 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 17 26 26 22 18 19 19 15 17 17 14 23 23 21 24 24 11 14 14 13 20 20 13 21 21 18 27 27 19 28 28 12 25 25 5 6 15 6 15 15 8 9 16 9 16 16 29 30 31 30 31 31 90.3431 122.6183 116.5279 120.6582 112.045 121.4864 118.9961 119.5006 109.8625 117.2323 132.8265 115.4004 117.6746 126.9245 121.0428 120.8906 118.0663 123.1623 123.8125 112.927 116.4181 123.111 120.4533 115.5522 123.6477 120.7981 119.2361 121.3536 119.4092 118.9536 120.8652 120.18 112.3367 120.389 127.2734 104.2302 104.2017 113.3273 104.2935 112.99 116.5482 103.7366 103.7214 116.3099 103.9617 113.9537 113.7404 112.4826 112.1687 111.3768 107.5189 106.5682 106.3517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 14 14 17 17 26 26 13 13 26 26 22 22 15 15 11 11 19 19 11 11 18 18 3 3 17 17 3 3 15 15 12 12 12 14 14 14 21 21 24 24 20 20 24 24 20 20 20 21 21 21 1 1 13 13 2 2 13 13 3 3 3 12 12 12 3 3 3 3 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 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 16 16 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 14 14 22 22 13 13 13 13 17 17 17 17 15 15 22 22 18 18 18 18 19 19 19 19 15 15 15 15 17 17 17 17 23 23 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 24 24 20 20 20 20 21 21 21 21 25 25 25 25 25 25 15 17 12 25 18 19 18 19 10 14 10 14 14 23 3 25 1 20 1 20 2 21 2 21 12 23 12 23 10 11 10 11 4 5 6 4 5 6 18 27 18 27 19 28 19 28 7 8 9 7 8 9 16 27 16 27 16 28 16 28 29 30 31 29 30 31 1.0103 178.199 -0.731 179.5853 -63.2797 118.2281 121.7777 -56.7144 -1.9293 -178.447 172.8099 -3.7078 0.5806 -179.1859 0.2351 179.8923 -1.4459 -179.9632 177.0388 -1.4786 -1.1754 179.327 -179.698 0.8044 -1.1194 178.622 -177.7104 2.0309 -58.2837 118.2078 118.1103 -65.3983 133.7411 -107.9805 12.802 -45.995 72.2834 -166.9341 -0.0612 -179.6827 179.7268 0.1053 -0.6007 179.79 179.6054 -0.0039 1.4574 122.0897 -118.9759 -178.7484 -58.1161 60.8183 -177.307 2.322 1.1078 -179.2633 -179.2319 0.3801 0.2235 179.8356 -58.6814 62.6787 -178.2463 121.6862 -116.9537 2.1214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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 31 31 31 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= 13530 NPrTT= 69147 LenC2= 10776 LenP2D= 33841. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 272 RedAO= T EigKep= 4.60D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00492 0.00851 0.01156 0.01369 0.01393 0.01475 0.01511 0.01582 0.01755 0.01804 0.01875 0.01936 0.02033 0.02066 0.02096 0.02110 0.02110 0.02139 0.03210 0.03825 0.05044 0.07435 0.07699 0.10009 0.10402 0.10688 0.11680 0.15442 0.15713 0.15928 0.16001 0.16037 0.16050 0.17713 0.18852 0.19248 0.22265 0.23224 0.23484 0.23819 0.24207 0.24921 0.24965 0.24994 0.24997 0.24998 0.25000 0.25000 0.25102 0.25161 0.25248 0.25663 0.26155 0.26521 0.28045 0.30478 0.31747 0.32703 0.33215 0.33301 0.33425 0.33867 0.34182 0.34254 0.34677 0.36179 0.41349 0.41747 0.42575 0.42958 0.43355 0.43560 0.44508 0.45515 0.45834 0.47587 0.48256 0.48822 0.52106 0.56285 0.56431 0.56970 0.57793 0.59448 0.65777 0.98186 RFO step: Lambda=-2.51880110D-07. 1 2 3 0.00121447 0.00000152 0.00000000 0.00000143 0.00000008 0.00000008 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 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 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 3.66899 3.69346 3.40249 3.46540 2.67764 2.74075 2.62196 2.66266 2.68369 2.68639 2.38983 2.68206 2.64254 1.94027 2.63833 2.50647 2.69067 2.69511 2.64562 2.82520 2.84233 2.66205 2.67154 2.84177 2.66137 2.65085 2.06408 2.06525 2.82823 2.08770 2.08824 2.08076 1.53472 2.14456 2.04561 2.07253 1.95697 2.14220 2.09679 2.04370 1.90992 2.01170 2.36060 2.03546 2.04253 2.20483 2.10931 2.10620 2.06758 2.14809 2.10448 2.03034 2.11100 2.05095 2.11960 2.08264 2.06498 2.13552 2.08539 2.10110 2.09641 2.07145 2.10968 2.10192 1.98757 2.11264 2.18296 1.83018 1.87592 1.96933 1.85117 1.94057 1.98615 1.86282 1.86117 1.97236 1.84032 1.95955 1.95879 1.94696 1.94498 1.89880 1.87670 1.89889 1.89640 0.01393 3.11559 -0.01202 3.13579 -1.04298 2.13360 2.31771 -0.78890 -0.05961 3.10676 2.85968 -0.25713 0.00531 -3.10922 0.00638 3.14147 -0.08607 3.11854 3.02154 -0.05704 -0.01146 3.14042 -3.12000 0.03189 -0.01428 3.09740 -3.10456 0.00711 -0.35797 2.75951 2.73013 -0.43558 2.15199 -2.08052 0.00845 -0.95957 1.09111 -3.10312 0.00437 -3.11164 3.13122 0.01521 -0.02885 3.13011 3.12716 0.00294 0.02377 2.13199 -2.08173 -3.13222 -1.02399 1.04547 -3.04064 0.07544 0.04002 -3.12708 -3.12135 0.00295 0.01005 3.13435 -1.02494 1.07288 -3.11978 2.12359 -2.06177 0.02875 0.00007 0.00005 -0.00002 0.00004 0.00010 -0.00006 -0.00001 -0.00001 0.00007 0.00001 0.00010 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-0.00038 0.00051 0.00028 -0.00006 -0.00001 -0.00008 -0.00002 0.00001 0.00001 0.00003 0.00003 0.00000 0.00005 -0.00001 0.00004 0.00017 0.00008 0.00018 0.00009 0.00051 0.00051 0.00050 0.00046 0.00047 0.00045 0.00002 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00027 0.00029 0.00026 0.00023 0.00025 0.00022 0.00006 0.00005 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00023 0.00023 0.00021 0.00021 0.00015 0.00019 -0.00047 0.00024 -0.00040 0.00012 0.00008 0.00009 -0.00002 0.00005 -0.00004 -0.00011 -0.00009 0.00000 0.00021 0.00001 0.00003 0.00007 0.00010 0.00010 -0.00003 0.00013 0.00008 0.00007 0.00006 0.00005 0.00004 0.00010 0.00006 0.00002 -0.00003 0.00000 -0.00010 0.00004 0.00003 -0.00020 -0.00011 0.00002 0.00008 -0.00009 -0.00012 0.00016 0.00007 0.00012 -0.00020 -0.00006 -0.00002 0.00009 -0.00010 0.00011 -0.00001 -0.00007 0.00011 -0.00004 0.00004 0.00006 -0.00010 0.00005 -0.00011 0.00006 0.00007 -0.00005 -0.00002 0.00021 0.00011 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-0.00080 -0.00076 -0.00074 3.66920 3.69362 3.40264 3.46507 2.67786 2.74040 2.62208 2.66274 2.68379 2.68639 2.38988 2.68203 2.64242 1.94019 2.63833 2.50664 2.69067 2.69515 2.64568 2.82529 2.84241 2.66202 2.67166 2.84185 2.66143 2.65090 2.06413 2.06528 2.82833 2.08776 2.08826 2.08073 1.53470 2.14450 2.04567 2.07256 1.95682 2.14210 2.09681 2.04377 1.90987 2.01165 2.36065 2.03550 2.04270 2.20461 2.10924 2.10619 2.06767 2.14803 2.10463 2.03026 2.11094 2.05105 2.11955 2.08269 2.06502 2.13543 2.08544 2.10099 2.09646 2.07152 2.10963 2.10191 1.98774 2.11272 2.18271 1.83021 1.87593 1.96930 1.85115 1.94077 1.98597 1.86277 1.86124 1.97216 1.84040 1.95963 1.95882 1.94700 1.94501 1.89879 1.87669 1.89883 1.89641 0.01460 3.11525 -0.01308 3.13511 -1.04335 2.13323 2.31723 -0.78937 -0.05940 3.10663 2.86000 -0.25716 0.00471 -3.10945 0.00752 -3.14098 -0.08623 3.11850 3.02137 -0.05708 -0.01142 3.14051 -3.11995 0.03198 -0.01449 3.09678 -3.10348 0.00779 -0.35740 2.76041 2.72934 -0.43603 2.15128 -2.08109 0.00788 -0.95988 1.09094 -3.10328 0.00443 -3.11149 3.13164 0.01571 -0.02887 3.12992 3.12680 0.00240 0.02081 2.12888 -2.08467 -3.13483 -1.02676 1.04288 -3.04054 0.07545 0.03999 -3.12720 -3.12137 0.00311 0.00999 3.13446 -1.02617 1.07169 -3.12095 2.12280 -2.06253 0.02801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000030 0.008277 0.001214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.214199e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 6 7 8 9 10 11 11 11 12 12 13 13 14 14 15 16 16 16 18 19 20 21 22 25 25 25 18 19 14 22 23 23 23 24 24 24 17 13 17 26 15 22 18 19 15 17 23 20 21 24 20 21 27 28 25 29 30 31 1.9415 1.9545 1.8005 1.8338 1.4169 1.4503 1.3875 1.409 1.4201 1.4216 1.2646 1.4193 1.3984 1.0267 1.3961 1.3264 1.4238 1.4262 1.4 1.495 1.5041 1.4087 1.4137 1.5038 1.4083 1.4028 1.0923 1.0929 1.4966 1.1048 1.105 1.1011 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 14 13 13 17 15 11 11 18 3 3 15 12 12 14 20 20 21 10 10 11 1 1 13 2 2 13 16 16 18 16 16 19 3 3 12 4 4 4 5 5 6 7 7 7 8 8 9 22 22 22 29 29 30 3 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 17 26 26 22 18 19 19 15 17 17 14 23 23 21 24 24 11 14 14 13 20 20 13 21 21 18 27 27 19 28 28 12 25 25 5 6 15 6 15 15 8 9 16 9 16 16 29 30 31 30 31 31 87.9329 122.874 117.205 118.7475 112.1263 122.7389 120.1371 117.0954 109.4304 115.2618 135.2524 116.6231 117.0285 126.3276 120.8547 120.6764 118.4637 123.0767 120.5781 116.3299 120.9514 117.5109 121.4439 119.3264 118.3148 122.3563 119.484 120.3842 120.1156 118.6855 120.8759 120.4311 113.8794 121.0454 125.0741 104.8615 107.4826 112.8341 106.064 111.1865 113.7982 106.7319 106.637 113.0081 105.4425 112.2738 112.2305 111.5527 111.4391 108.7935 107.527 108.7985 108.6555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 22 22 14 14 17 17 26 26 13 13 26 26 22 22 15 15 11 11 19 19 11 11 18 18 3 3 17 17 3 3 15 15 12 12 12 14 14 14 21 21 24 24 20 20 24 24 20 20 20 21 21 21 1 1 13 13 2 2 13 13 3 3 3 12 12 3 3 3 3 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 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 16 16 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 14 14 22 22 13 13 13 13 17 17 17 17 15 15 22 22 18 18 18 18 19 19 19 19 15 15 15 15 17 17 17 17 23 23 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 24 24 20 20 20 20 21 21 21 21 25 25 25 25 25 15 17 12 25 18 19 18 19 10 14 10 14 14 23 3 25 1 20 1 20 2 21 2 21 12 23 12 23 10 11 10 11 4 5 6 4 5 6 18 27 18 27 19 28 19 28 7 8 9 7 8 9 16 27 16 27 16 28 16 28 29 30 31 29 30 0.798 178.5102 -0.6884 179.6674 -59.7585 122.246 132.7948 -45.2007 -3.4153 178.0044 163.8475 -14.7327 0.3044 -178.1451 0.3656 -180.0069 -4.9313 178.6792 173.1215 -3.268 -0.6567 179.933 -178.7628 1.8269 -0.8179 177.4677 -177.8784 0.4072 -20.51 158.1082 156.4246 -24.9572 123.3002 -119.2048 0.484 -54.9792 62.5158 -177.7955 0.2503 -178.284 179.4057 0.8714 -1.6531 179.3423 179.1732 0.1686 1.362 122.1543 -119.2742 -179.4628 -58.6705 59.901 -174.2158 4.3224 2.2932 -179.1686 -178.8402 0.1691 0.5758 179.5851 -58.7246 61.4718 -178.7503 121.673 -118.1307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 506.01531919999974 AuxInfo=1/0/N:25,20,21,22,16,18,19,13,14,15,17,24,23,1,2,7,8,9,4,5,6,12,11,10,3/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:31BrBrSFFFFFFO1NN2C3C3C3C3C3C3C3C3C3C3CCCHHHHHH/rB:;;;;;;;;;;;s11;s3;s12s14;;s10s11s14;s1s13;s2s13;s16s18;s16s19;s3s12;s4s5s6s15;s7s8s9s16;s22;s11;s20;s21;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.563006 0.000000 5.788581 5.091034 0.000000 3.189312 6.374555 4.600668 0.000000 4.231202 5.488320 4.674236 2.120805 0.000000 5.251204 7.291286 4.909844 2.113928 2.116955 0.000000 5.500976 6.573728 9.802482 8.529788 8.764315 10.401261 0.000000 6.325829 5.670139 9.391171 9.135968 9.163723 10.899479 2.112230 0.000000 6.271450 5.702530 9.834631 8.898686 8.622201 10.514283 2.112458 2.117552 0.000000 3.109222 4.499646 3.228583 3.834498 4.655004 5.423916 6.945745 6.842094 7.438754 0.000000 3.023010 2.948869 3.729368 3.528629 3.276016 4.844339 6.455864 6.373183 6.372408 2.306600 0.000000 6.026267 6.395252 2.587570 3.525549 3.352109 2.769726 10.822954 10.808049 10.819783 4.628677 4.478011 0.000000 2.804991 2.800169 4.976065 4.467915 4.332062 6.021210 5.053406 4.985127 4.987289 2.848027 1.426198 5.895122 0.000000 4.242379 4.607788 1.728963 3.005449 3.171934 3.709048 8.657914 8.549559 8.751289 2.376854 2.411563 2.348429 3.766143 0.000000 4.643064 5.517496 2.546514 2.381109 2.378266 2.418968 9.463228 9.551875 9.524644 3.536142 3.224772 1.405976 4.609527 1.372281 0.000000 4.185335 4.193673 7.603341 6.838285 6.805346 8.560604 2.420086 2.390496 2.388078 5.058133 4.218219 8.682228 2.792310 6.514152 7.373929 0.000000 3.162159 3.907674 2.743716 3.217916 3.597798 4.580700 7.226661 7.133254 7.433007 1.208965 1.411397 3.800765 2.489214 1.481408 2.615644 5.130832 0.000000 1.883662 4.128088 5.889830 4.479618 4.801730 6.324976 4.216018 4.663779 4.643862 3.188480 2.468276 6.630104 1.402943 4.534819 5.256851 2.414255 3.176554 0.000000 4.132616 1.889101 5.626369 5.779973 5.324437 7.155523 4.829460 4.276253 4.291306 3.871822 2.441070 6.792609 1.406923 4.706515 5.625469 2.410106 3.541547 2.427270 0.000000 2.893213 4.689409 7.156356 5.786653 6.074771 7.652902 2.820277 3.493539 3.471546 4.344792 3.742851 8.018771 2.429616 5.890825 6.650167 1.402409 4.489949 1.396163 2.803635 0.000000 4.690509 2.900656 6.940083 6.845904 6.491184 8.350998 3.688305 2.966417 2.983807 4.876451 3.723000 8.150915 2.432457 6.023772 6.943755 1.407161 4.757931 2.809981 1.390640 2.445844 0.000000 6.620462 6.297864 1.780990 4.544705 4.431482 4.075816 11.119056 10.876477 11.096151 4.607312 4.765047 1.318567 6.157124 2.489602 2.259875 8.915074 3.929467 7.017454 6.905377 8.369186 8.272719 0.000000 4.190141 6.053438 4.026126 1.342483 1.344645 1.336445 9.235081 9.628268 9.335490 4.192751 3.515469 2.491935 4.714585 2.575320 1.505558 7.314070 3.286134 5.093101 5.857868 6.450955 7.069186 3.645667 0.000000 5.420917 5.395450 9.056672 8.239117 8.230063 9.994918 1.341615 1.343672 1.344242 6.443365 5.723143 10.187196 4.297504 8.008891 8.874604 1.505476 6.608072 3.803282 3.775589 2.530037 2.497997 10.407442 8.772462 0.000000 8.069760 7.373224 2.822023 5.916757 5.744607 5.174119 12.493824 12.140278 12.423832 5.904347 6.156554 2.496044 7.530981 3.921576 3.684682 10.261502 5.317511 8.440447 8.177509 9.774652 9.545037 1.466246 4.976558 11.741719 0.000000 3.726610 2.817831 3.836910 3.621386 2.749245 4.536605 7.042715 6.938235 6.701244 3.211847 1.026288 4.213939 2.096372 2.558539 3.067438 4.755151 2.126624 3.206545 2.775702 4.410516 4.100603 4.596487 3.280784 6.234635 5.948609 0.000000 3.028454 5.784441 7.938259 6.136479 6.663534 8.096502 2.505778 3.765667 3.730300 4.959178 4.622763 8.689991 3.417651 6.616026 7.299412 2.183290 5.227762 2.156982 3.899393 1.095805 3.444710 9.105235 6.971670 2.768491 10.528740 5.315584 0.000000 5.785378 3.052840 7.595671 7.846958 7.336282 9.250854 4.033207 2.836410 2.871342 5.776982 4.599901 8.914013 3.424930 6.832679 7.778233 2.182059 5.639701 3.905330 2.159909 3.440301 1.095355 8.954664 7.974796 2.705413 10.154704 4.860420 4.354563 0.000000 8.610696 7.150531 3.090279 6.652242 6.224307 5.939091 12.693082 12.174440 12.471887 6.309524 6.387252 3.237470 7.718381 4.372964 4.310588 10.389671 5.682185 8.758883 8.185501 10.046389 9.545094 2.145616 5.643502 11.845757 1.103086 6.106083 10.876957 10.049054 0.000000 8.410630 7.996912 3.116641 6.380751 6.519728 5.807977 12.865778 12.495430 12.934606 6.066818 6.699212 3.210797 8.026069 4.383007 4.294123 10.701358 5.685856 8.856885 8.711064 10.172385 10.044319 2.142620 5.609801 12.162282 1.104157 6.637720 10.879216 10.672913 1.780234 0.000000 8.604536 8.136427 3.778740 6.131489 5.869575 5.020389 13.225693 12.974313 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1.13095 0.86128 1.02724 0.90235 1.35444 1.25530 1.33857 0.45011 0.38167 0.42604 1.13095 0.86129 1.02737 0.89963 1.30332 1.42092 1.22380 0.41871 0.49212 0.36062 1.13096 0.86124 1.03075 0.89483 1.23930 1.33720 1.36857 0.35449 0.43632 0.45817 1.13095 0.86127 1.02856 0.89402 1.37831 1.19911 1.37115 0.46813 0.33944 0.46418 1.13095 0.86128 1.02810 0.89899 1.35167 1.28365 1.31125 0.44522 0.40055 0.42270 1.13095 0.86128 1.02807 0.89890 1.32801 1.40872 1.20980 0.43015 0.49517 0.34418 1.13246 0.85917 0.97666 0.84596 1.29627 1.01891 1.09085 0.38084 0.33878 0.19568 1.15915 0.83105 0.81961 0.76035 0.94986 1.17827 0.98770 0.13155 0.49008 0.19336 1.15979 0.83026 0.89133 0.74478 1.02763 0.93609 0.95537 0.18735 0.04394 0.23780 1.17431 0.81395 0.75997 0.25957 0.82906 0.91321 0.85242 -0.03766 -0.39669 0.07824 1.17425 0.81380 0.74174 0.67628 0.93110 0.85649 0.86402 0.10102 0.09594 0.23421 1.17425 0.81402 0.76206 0.31283 0.86000 0.88024 0.88364 0.08349 -0.05087 0.12545 1.17426 0.81403 0.75588 0.39612 0.87451 0.92081 0.84362 -0.05778 -0.16542 0.16721 1.17442 0.81389 0.78797 0.21573 0.89081 0.77553 0.86409 0.06659 0.14448 0.03790 1.17441 0.81382 0.73975 0.72302 0.90305 0.84395 0.82938 0.09253 -0.01825 0.24715 1.17441 0.81385 0.73913 0.73680 0.94152 0.80627 0.83024 0.11265 -0.02824 0.24778 1.17433 0.81396 0.75052 0.57235 0.90726 0.93465 0.79273 0.08052 0.16802 0.19689 1.17431 0.81397 0.75120 0.54962 0.92517 0.91699 0.79665 0.11551 0.09748 0.17798 1.17449 0.81398 0.78171 0.45492 0.88149 0.87315 0.80707 0.02465 0.08608 0.20407 1.17461 0.81378 0.81987 0.26931 0.73227 0.87953 0.77353 0.07094 0.10015 0.08604 1.17462 0.81378 0.82309 0.24812 0.93529 0.72367 0.72601 0.11579 0.10740 0.08498 1.17412 0.81436 0.72267 0.71337 0.89165 0.92179 0.94896 0.15167 0.18864 0.21062 0.48245 0.16842 0.50551 0.21344 0.50705 0.21373 0.50442 0.24568 0.50354 0.24185 0.49979 0.22673 3.1313 4.3327 -0.9256 5.4254 -170.0247 -157.2889 -174.1390 18.4343 8.5023 -4.6402 -2.8738 9.8619 -6.9881 18.4343 8.5023 -4.6402 224.9387 -79.0009 55.3309 30.5405 82.8465 57.2374 -9.1506 -30.7380 23.7079 1.8979 -12438.8213 -2685.0464 -1052.6738 -42.9063 486.7617 -400.9194 11.3531 226.3413 36.7200 -2219.1807 -2252.6991 -630.6518 -10.4621 95.6447 -157.9693 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 0 506.01531919999974 AuxInfo=1/0/N:25,20,21,22,16,18,19,13,14,15,17,24,23,1,2,7,8,9,4,5,6,12,11,10,3/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:31BrBrSFFFFFFO1NN2C3C3C3C3C3C3C3C3C3C3CCCHHHHHH/rB:;;;;;;;;;;;s11;s3;s12s14;;s10s11s14;s1s13;s2s13;s16s18;s16s19;s3s12;s4s5s6s15;s7s8s9s16;s22;s11;s20;s21;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.853863 0.000000 5.627196 6.170980 0.000000 4.073610 5.634581 4.713127 0.000000 5.354144 4.156019 4.753222 2.272750 0.000000 6.264461 6.398524 4.980884 2.261428 2.267653 0.000000 5.355185 6.613637 9.842096 8.540321 8.813489 10.549417 0.000000 6.362704 5.636602 9.674243 9.048271 8.780240 10.785344 2.270314 0.000000 6.270797 5.669861 10.220478 8.503347 8.295171 10.250535 2.270063 2.261157 0.000000 3.251806 4.766071 2.994178 4.475143 4.776913 5.880204 6.898760 6.869833 7.508917 0.000000 3.226866 3.132562 4.040405 3.149012 2.899338 4.597840 6.471026 6.422495 6.436981 2.342020 0.000000 6.315012 6.572958 2.662961 3.501855 3.479466 2.698565 10.872861 10.884338 10.907960 4.729154 4.508680 0.000000 2.939473 2.929949 5.235839 4.154080 4.000614 5.827211 5.079811 5.048838 5.059648 2.862785 1.419285 5.921714 0.000000 4.413526 4.930385 1.800522 3.098474 3.139912 3.757231 8.667285 8.628958 8.857967 2.399599 2.458676 2.379290 3.798443 0.000000 5.101324 5.427195 2.622781 2.433954 2.437737 2.423138 9.518325 9.570108 9.525727 3.733294 3.157807 1.396146 4.564360 1.400001 0.000000 4.202592 4.220936 7.863819 6.658180 6.576910 8.476234 2.429639 2.428414 2.428969 5.088757 4.263828 8.763575 2.844875 6.589797 7.402495 0.000000 3.348393 4.137540 2.788281 3.417141 3.514434 4.708800 7.209936 7.174728 7.494028 1.264645 1.398370 3.850092 2.474743 1.495032 2.677340 5.165457 0.000000 1.941548 4.245268 5.899584 4.586857 5.035022 6.582163 4.182996 4.710174 4.690068 3.179329 2.495490 6.710236 1.423840 4.559410 5.364980 2.433254 3.176407 0.000000 4.244927 1.954497 6.169208 5.219579 4.533910 6.631531 4.852099 4.301392 4.317580 3.942847 2.465956 6.837112 1.426189 4.809084 5.516968 2.422841 3.581019 2.431288 0.000000 2.877343 4.764181 7.196709 5.881996 6.246082 7.891178 2.774708 3.537185 3.518263 4.339076 3.781385 8.108467 2.470395 5.929941 6.758048 1.408697 4.503242 1.408335 2.809816 0.000000 4.762896 2.896324 7.429951 6.381872 5.835377 7.921396 3.727455 2.991508 3.001560 4.945330 3.764169 8.213001 2.478542 6.129437 6.878174 1.413716 4.807332 2.826926 1.402771 2.454740 0.000000 6.645687 6.989530 1.833810 4.538126 4.534755 4.021864 11.169453 11.082533 11.365948 4.553563 4.942294 1.326366 6.311014 2.523202 2.259077 9.104704 3.970983 7.058327 7.231515 8.434184 8.583791 0.000000 5.064631 5.301962 4.100563 1.416945 1.450340 1.387480 9.303524 9.496377 9.099194 4.553002 3.225981 2.473880 4.489760 2.591753 1.504094 7.204146 3.356614 5.269756 5.366855 6.605311 6.675106 3.639771 0.000000 5.396177 5.393479 9.303135 8.080440 8.012065 9.923591 1.409021 1.420149 1.421577 6.464930 5.767230 10.266977 4.348512 8.080372 8.905480 1.503802 6.639943 3.818160 3.791655 2.531288 2.507284 10.591852 8.675519 0.000000 8.021452 8.324972 2.904066 5.895648 5.881970 5.081902 12.593108 12.464237 12.829863 5.844522 6.421860 2.506107 7.777904 3.993922 3.701019 10.549175 5.400350 8.508780 8.668488 9.874527 10.017320 1.496636 4.973336 12.026869 0.000000 4.021034 2.865555 4.294850 2.844922 1.980796 3.943523 7.101498 6.970391 6.775271 3.230258 1.026749 4.222425 2.097860 2.608098 2.884805 4.811754 2.095405 3.289837 2.748194 4.495981 4.109118 4.859839 2.654534 6.291601 6.331592 0.000000 2.958727 5.856372 7.840354 6.454886 7.099429 8.577919 2.408212 3.804195 3.763927 4.942616 4.664764 8.798214 3.456715 6.643639 7.473808 2.175770 5.241620 2.172578 3.902012 1.092265 3.444193 9.097925 7.322296 2.750933 10.513456 5.420652 0.000000 5.854826 2.986571 8.207723 7.249228 6.451271 8.627825 4.101506 2.856944 2.877386 5.856745 4.636638 8.963599 3.464977 6.950882 7.661659 2.186032 5.693634 3.919775 2.171442 3.447438 1.092883 9.335453 7.433271 2.718537 10.742208 4.844474 4.350776 0.000000 8.629624 8.362144 3.155999 6.664698 6.351853 5.817631 12.921076 12.606220 13.104277 6.135693 6.787306 3.241271 8.107915 4.442214 4.323188 10.827239 5.761746 8.932143 8.870580 10.257191 10.208795 2.162227 5.641769 12.284249 1.104765 6.692430 10.948733 10.859051 0.000000 8.106095 9.047670 3.175546 6.335159 6.644023 5.759124 12.836542 12.820082 13.255805 6.025278 6.907696 3.221689 8.210693 4.450327 4.311810 10.919334 5.763678 8.788859 9.204010 10.140214 10.510199 2.161033 5.607789 12.376249 1.105049 6.950097 10.687015 11.294378 1.782401 0.000000 8.601483 8.802660 3.827978 6.005853 5.963027 4.822766 13.261534 13.178337 13.394744 6.667309 6.960162 2.614073 8.358170 4.603327 3.983413 11.179021 6.077864 9.121023 9.233691 10.510894 10.610424 2.124644 5.019129 12.673876 1.101091 6.737022 11.162138 11.321009 1.793568 1.792195 0.000000 0.2235217 0.0796902 0.0702851 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= 257 257 257 257 257 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 13530 NPrTT= 69147 LenC2= 10727 LenP2D= 33649. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 272 RedAO= T EigKep= 5.02D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 258 258 258 258 258 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1705.61784314727 -1705.36162581289 0.256217334374 -1705.79936571898 -0.437739906091 -1705.97884135980 -0.179475640814 -1706.04692877723 -0.068087417430 -1706.06279131066 -0.015862533435 -1706.06478253797 -0.001991227303 -1706.06505759552 -0.000275057555 -1706.06510000242 -0.000042406903 -1706.06510253240 -0.000002529972 -1706.06510312395 -0.000000591556 -1706.06510319376 -0.000000069811 -1706.06510320078 -0.000000007014 -1706.06510320192 -0.000000001140 -1706.06510320225 -0.000000000338 -1706.06510320226 -0.000000000002 -1706.06510320 16 1.683668384206e+03 -8.651555892259e+03 2.943195776618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679656. IVT= 243828 IEndB= 243828 NGot= 939524096 MDV= 250017513 LenX= 250017513 LenY= 249943088 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.23196224e+00 1.70462599e+00 -3.64177992e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 9 9 9 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.003118629 -0.025742549 0.006111913 -0.000568427 0.026535147 -0.010231197 -0.006351700 0.036063844 0.027434804 -0.031898558 -0.039989935 0.052667484 -0.047294671 0.023032745 -0.056968558 0.063094597 -0.013523316 -0.016250878 0.000390527 -0.065214410 0.027660296 -0.015184964 0.057353467 0.043723865 -0.021641725 0.008782282 -0.070193364 -0.018015846 -0.006841832 0.070576945 0.001253564 -0.005633017 -0.000041284 0.001173200 -0.011758292 -0.007866948 0.014891454 0.003946232 -0.001760888 -0.009196531 -0.010465039 -0.004068951 0.023426430 -0.004751878 -0.012139101 -0.001625861 -0.002933382 0.001826618 0.002291293 0.007551964 -0.070058735 -0.000883734 0.006461682 -0.000912746 0.000320982 -0.011551348 0.003885238 -0.006543121 -0.010742195 0.005527373 -0.011223260 0.009342697 -0.003834845 -0.001319894 -0.011049781 -0.006409059 0.011332748 0.029185179 0.019309136 0.033165516 0.000378345 -0.001921000 0.023724508 0.009689046 -0.003010451 0.003805570 0.000471857 0.003648459 -0.001518642 0.001938149 -0.000968286 0.000085494 -0.000986731 0.000611450 -0.001777866 0.001575371 0.000879432 -0.001340755 0.000774154 0.001619279 -0.005688957 -0.001898455 0.001154001 0.070576945 0.023438274 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1706.11944997558 -1706.11948642272 -0.000036447134 -1706.11948381771 0.000002605011 -1706.11948710833 -0.000003290629 -1706.11948715672 -0.000000048385 -1706.11948720834 -0.000000051620 -1706.11948721421 -0.000000005868 -1706.11948721444 -0.000000000232 -1706.11948721444 0.000000000000 -1706.11948721442 0.000000000020 -1706.11948721 10 1.681724220429e+03 -8.577685223875e+03 2.907578383610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679656. IVT= 243828 IEndB= 243828 NGot= 939524096 MDV= 250017513 LenX= 250017513 LenY= 249943088 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= 37128 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 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 -88.166713 -24.331408 -24.329030 -24.326537 -24.322015 -24.314299 -24.314050 -18.774924 -14.074098 -14.053699 -10.184146 -10.169347 -10.054397 -10.014387 -10.011358 -10.007219 -10.006465 -10.003412 -9.999948 -9.977297 -9.964216 -9.961955 -9.937377 -7.767765 -5.789368 -5.784714 -5.779916 -1.215232 -1.202454 -1.141321 -1.132220 -1.128796 -1.120587 -0.992783 -0.941915 -0.904889 -0.844386 -0.801558 -0.789224 -0.780586 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3.055986 2.875410 2.835251 3.114943 3.226007 2.987575 3.108190 2.917974 2.997624 3.069347 3.279091 3.218708 3.193259 2.987359 2.965726 3.091107 3.100891 3.044538 2.590118 2.936112 3.124784 3.195370 3.113404 3.350022 3.261304 3.306600 2.962691 3.350333 3.250558 3.244303 3.324666 3.079044 2.797168 3.058599 2.912683 4.106354 4.121430 5.320928 6.299983 6.169143 6.370002 6.437757 6.466915 6.464966 13.836221 13.885346 13.865581 29.777933 3.496925 3.657707 57.399475 57.405006 57.393252 57.405606 57.400078 57.404303 57.394334 57.394002 57.385992 57.389418 57.395789 57.392196 57.381767 80.068552 80.072059 105.842423 135.442116 135.443122 135.437077 135.434122 135.432046 135.431399 495.303954 1.681724220429D+03 PT5068.700S 2017-10-16T10:42:59.000+02:00 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 Br Br S F F F F F F O N N C C C C C C C C C C C C C H H H H H H 0.115471 0.075472 0.376347 -0.127950 -0.138701 -0.111825 -0.135115 -0.134361 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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 -88.16671 -24.33141 -24.32903 -24.32654 -24.32201 -24.31430 -24.31405 -18.77492 -14.07410 -14.05370 -10.18415 -10.16935 -10.05440 -10.01439 -10.01136 -10.00722 -10.00646 -10.00341 -9.99995 -9.97730 -9.96422 -9.96195 -9.93738 -7.76777 -5.78937 -5.78471 -5.77992 -1.21523 -1.20245 -1.14132 -1.13222 -1.12880 -1.12059 -0.99278 -0.94191 -0.90489 -0.84439 -0.80156 -0.78922 -0.78059 -0.77299 -0.73830 -0.70766 -0.70510 -0.68340 -0.65224 -0.62121 -0.59907 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0.52250 -0.37123 -0.46482 -1.18704 0.31132 -0.85202 0.02962 0.19265 0.08386 -0.67156 0.21973 0.05191 -0.11040 -0.04168 -0.04168 -0.01346 0.01589 -0.00093 -0.06543 -0.06994 -0.05740 -0.00787 -0.06862 -0.09690 -0.08519 -0.03598 -0.03757 -0.03945 -0.04385 0.00038 -0.00942 0.01695 0.00067 -0.00119 0.00354 -0.13290 -0.00520 0.00641 0.00151 -0.00363 -0.02420 -0.00247 -0.00383 0.00206 -0.00041 -0.00025 -0.00558 0.00742 -0.00015 -0.01800 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21644 0.79725 1.21138 1.18372 1.25630 0.38112 0.37890 0.43877 0.01767 0.01875 0.01961 1.21619 0.79362 1.34256 1.15148 1.15947 0.49665 0.36206 0.36778 0.02028 0.01429 0.01454 0.74113 1.22721 0.97952 1.00565 1.10530 0.87138 1.79160 1.80159 1.80052 0.21119 0.20984 0.20970 0.61971 0.74538 0.73562 0.32771 0.65416 0.59262 1.13104 0.86122 1.03192 0.91636 1.34872 1.18090 1.37509 0.46215 0.36306 0.47279 1.13103 0.86125 1.02820 0.92206 1.24766 1.37059 1.28612 0.41578 0.47952 0.44158 1.13103 0.86119 1.03485 0.90827 1.23070 1.38494 1.29418 0.37927 0.47118 0.41912 1.13102 0.86123 1.03125 0.91056 1.40059 1.26221 1.24850 0.48605 0.41715 0.40914 1.13104 0.86123 1.03134 0.91486 1.34546 1.17712 1.38292 0.45298 0.37275 0.48915 1.13104 0.86123 1.03128 0.91493 1.34917 1.37419 1.18189 0.45571 0.48455 0.37617 1.13255 0.85911 0.97767 0.86927 1.28973 1.02726 1.04992 0.40767 0.36120 0.22628 1.15911 0.83108 0.81842 0.76555 0.96060 1.16376 1.00419 0.14697 0.46630 0.18185 1.15981 0.83023 0.89368 0.74758 1.00864 0.90987 0.99664 0.13958 0.15546 0.17069 1.17433 0.81402 0.75990 0.29910 0.83187 0.87109 0.87670 -0.06855 -0.16282 -0.11948 1.17439 0.81383 0.73840 0.73273 0.90385 0.83152 0.84812 0.07298 0.19772 0.12873 1.17426 0.81403 0.76125 0.32250 0.86147 0.87238 0.88152 0.07039 0.04097 0.00116 1.17428 0.81405 0.75726 0.39237 0.86831 0.88247 0.88135 -0.10862 0.01939 0.00795 1.17449 0.81393 0.78774 0.23804 0.87965 0.76878 0.84954 0.04002 0.14401 0.04246 1.17448 0.81386 0.73923 0.74174 0.88445 0.81819 0.83116 0.10761 0.07812 0.13418 1.17450 0.81387 0.73949 0.75177 0.93019 0.79440 0.80838 0.13495 0.11066 0.12500 1.17436 0.81395 0.75297 0.57035 0.90019 0.86419 0.85864 0.05112 0.19218 0.18499 1.17435 0.81397 0.75402 0.54576 0.92221 0.85033 0.85302 0.10310 0.13799 0.13501 1.17459 0.81397 0.78054 0.49477 0.88936 0.81461 0.80644 0.01378 0.16925 0.14453 1.17486 0.81368 0.80830 0.39524 0.70291 0.78501 0.79757 0.06588 0.08740 0.09291 1.17488 0.81371 0.81381 0.35695 0.90118 0.69276 0.69218 0.10938 0.09142 0.09198 1.17416 0.81435 0.72472 0.71817 0.86344 0.93198 0.95265 0.13321 0.19011 0.21709 0.47827 0.16139 0.50631 0.20615 0.50719 0.20815 0.50345 0.24630 0.50311 0.24421 0.50292 0.22625 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 Br Br S F F F F F F O N N C C C C C C C C C C C C C H H H H H H 0.080085 0.061089 0.370163 -0.143248 -0.183804 -0.114725 -0.157690 -0.158849 -0.160166 -0.200654 -0.497840 -0.012177 0.723830 -0.442280 0.200069 0.311195 0.261357 -0.323022 -0.383208 -0.362940 -0.289751 -0.101846 0.276239 0.261755 -0.719890 0.360337 0.287540 0.284661 0.250252 0.252685 0.270834 0.00000 1.76503703e+00 9.55888413e-01 -3.02427058e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4863 2.4296 -0.0077 5.1019 -162.4065 -161.9586 -173.9838 13.5805 13.1852 -5.5262 3.7098 4.1577 -7.8675 13.5805 13.1852 -5.5262 305.2232 -106.8645 76.8570 38.8800 63.6570 78.5148 -9.3341 -40.9532 28.7735 15.0519 -12338.2454 -1980.9365 -2061.3222 -378.8001 587.6578 -705.7550 157.6240 212.3701 143.4821 -2208.3589 -2432.8767 -646.4157 76.6856 92.6571 -263.7325 0 -1706.1194872 4.089E-9 4.065E-5 2.7581413,3.091157,-5.8492983,10.0967953,9.8028851,-4.1086089 C01 [X(C13H6Br2F6N2O1S1)] 1.765037 0.9558884 -0.0030243 @ 0.000047148 -0.000048591 0.000025087 0.000012386 0.000030342 -0.000035006 -0.000026575 -0.000036834 0.000060922 -0.000046983 -0.000076413 0.000047995 0.000053175 -0.000040151 0.000013389 0.000011346 0.000029447 0.000009739 0.000032401 -0.000005387 -0.000000968 -0.000028966 0.000047333 0.000037221 -0.000003181 0.000005828 -0.000015424 -0.000061190 -0.000010415 0.000087233 0.000042189 -0.000009227 0.000011190 0.000010137 -0.000074615 0.000022949 0.000014761 -0.000009688 0.000014800 0.000038197 0.000053269 0.000002476 0.000105521 0.000031714 -0.000094487 -0.000012341 -0.000089810 0.000051976 -0.000033807 0.000032597 -0.000093989 0.000012235 0.000007317 0.000017082 -0.000000979 0.000038211 -0.000046034 -0.000014385 0.000069470 -0.000021052 0.000066137 -0.000002813 -0.000004254 -0.000012228 0.000042772 -0.000032160 -0.000100734 0.000052192 -0.000087154 -0.000072581 -0.000044755 -0.000001563 -0.000003639 -0.000008573 -0.000014692 -0.000006880 -0.000010118 0.000047309 -0.000021514 -0.000017690 0.000005723 -0.000018496 -0.000005882 -0.000015679 0.000011768 0.000033150 -0.000018896 0.000004114 0.000007461 0.000009930 0.000002963 0.000009857 0.000016338 506.01531919999974 AuxInfo=1/0/N:25,20,21,22,16,18,19,13,14,15,17,24,23,1,2,7,8,9,4,5,6,12,11,10,3/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:31BrBrSFFFFFFO1NN2C3C3C3C3C3C3C3C3C3C3CCCHHHHHH/rB:;;;;;;;;;;;s11;s3;s12s14;;s10s11s14;s1s13;s2s13;s16s18;s16s19;s3s12;s4s5s6s15;s7s8s9s16;s22;s11;s20;s21;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000182964 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H6Br2F6N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 506.01531919999974 0 1 AuxInfo=1/0/N:25,20,21,22,16,18,19,13,14,15,17,24,23,1,2,7,8,9,4,5,6,12,11,10,3/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:31BrBrSFFFFFFO1NN2C3C3C3C3C3C3C3C3C3C3CCCHHHHHH/rB:;;;;;;;;;;;s11;s3;s12s14;;s10s11s14;s1s13;s2s13;s16s18;s16s19;s3s12;s4s5s6s15;s7s8s9s16;s22;s11;s20;s21;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13635.inp" -scrdir="/scratch/" chk=000182964-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 000182964 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 79 79 32 19 19 19 19 19 19 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 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 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 (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| 0.000166 0.000056 0.064581 0.020560 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.298657e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2282.2631014011 272 626 272 95 95 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 31 31 31 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 0 506.01531919999974 AuxInfo=1/0/N:25,20,21,22,16,18,19,13,14,15,17,24,23,1,2,7,8,9,4,5,6,12,11,10,3/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:31BrBrSFFFFFFO1NN2C3C3C3C3C3C3C3C3C3C3CCCHHHHHH/rB:;;;;;;;;;;;s11;s3;s12s14;;s10s11s14;s1s13;s2s13;s16s18;s16s19;s3s12;s4s5s6s15;s7s8s9s16;s22;s11;s20;s21;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.853864 0.000000 5.627196 6.170980 0.000000 4.073611 5.634582 4.713128 0.000000 5.354144 4.156019 4.753222 2.272750 0.000000 6.264461 6.398524 4.980884 2.261429 2.267653 0.000000 5.355185 6.613637 9.842096 8.540321 8.813489 10.549417 0.000000 6.362705 5.636603 9.674243 9.048271 8.780241 10.785343 2.270315 0.000000 6.270797 5.669861 10.220479 8.503347 8.295171 10.250535 2.270063 2.261157 0.000000 3.251806 4.766071 2.994178 4.475143 4.776913 5.880204 6.898761 6.869834 7.508918 0.000000 3.226866 3.132562 4.040405 3.149012 2.899338 4.597840 6.471025 6.422495 6.436981 2.342020 0.000000 6.315012 6.572959 2.662961 3.501856 3.479466 2.698566 10.872862 10.884339 10.907960 4.729153 4.508681 0.000000 2.939474 2.929950 5.235839 4.154080 4.000614 5.827211 5.079811 5.048838 5.059648 2.862786 1.419285 5.921714 0.000000 4.413527 4.930385 1.800522 3.098475 3.139912 3.757231 8.667286 8.628958 8.857968 2.399599 2.458677 2.379290 3.798443 0.000000 5.101325 5.427194 2.622782 2.433954 2.437737 2.423138 9.518325 9.570108 9.525727 3.733293 3.157807 1.396146 4.564360 1.400001 0.000000 4.202593 4.220936 7.863820 6.658181 6.576910 8.476234 2.429638 2.428414 2.428968 5.088758 4.263828 8.763576 2.844875 6.589798 7.402495 0.000000 3.348393 4.137540 2.788281 3.417142 3.514434 4.708801 7.209936 7.174728 7.494027 1.264645 1.398370 3.850092 2.474743 1.495033 2.677340 5.165457 0.000000 1.941549 4.245268 5.899584 4.586857 5.035022 6.582162 4.182997 4.710174 4.690068 3.179329 2.495489 6.710236 1.423839 4.559410 5.364980 2.433255 3.176406 0.000000 4.244927 1.954497 6.169208 5.219579 4.533910 6.631531 4.852099 4.301392 4.317580 3.942847 2.465955 6.837112 1.426189 4.809084 5.516968 2.422841 3.581019 2.431287 0.000000 2.877343 4.764182 7.196708 5.881995 6.246082 7.891177 2.774709 3.537186 3.518263 4.339077 3.781385 8.108467 2.470394 5.929941 6.758047 1.408697 4.503241 1.408335 2.809816 0.000000 4.762896 2.896325 7.429951 6.381872 5.835376 7.921396 3.727454 2.991508 3.001560 4.945330 3.764169 8.213001 2.478542 6.129438 6.878174 1.413715 4.807331 2.826925 1.402771 2.454739 0.000000 6.645688 6.989530 1.833810 4.538127 4.534755 4.021864 11.169453 11.082534 11.365948 4.553562 4.942295 1.326366 6.311014 2.523202 2.259078 9.104705 3.970984 7.058327 7.231515 8.434184 8.583791 0.000000 5.064631 5.301962 4.100563 1.416945 1.450341 1.387480 9.303525 9.496377 9.099194 4.553001 3.225982 2.473880 4.489760 2.591752 1.504094 7.204146 3.356614 5.269756 5.366855 6.605310 6.675106 3.639771 0.000000 5.396177 5.393479 9.303135 8.080440 8.012065 9.923591 1.409020 1.420150 1.421578 6.464930 5.767229 10.266977 4.348512 8.080373 8.905479 1.503802 6.639942 3.818160 3.791656 2.531288 2.507284 10.591852 8.675519 0.000000 8.021452 8.324971 2.904065 5.895649 5.881971 5.081902 12.593108 12.464236 12.829863 5.844521 6.421860 2.506106 7.777904 3.993921 3.701020 10.549175 5.400350 8.508779 8.668487 9.874527 10.017320 1.496636 4.973335 12.026869 0.000000 4.021034 2.865555 4.294850 2.844922 1.980796 3.943523 7.101498 6.970391 6.775271 3.230258 1.026749 4.222425 2.097861 2.608098 2.884804 4.811754 2.095405 3.289837 2.748194 4.495980 4.109118 4.859839 2.654534 6.291602 6.331591 0.000000 2.958727 5.856372 7.840353 6.454886 7.099429 8.577919 2.408212 3.804196 3.763928 4.942616 4.664763 8.798214 3.456715 6.643640 7.473807 2.175770 5.241619 2.172578 3.902012 1.092265 3.444193 9.097925 7.322296 2.750933 10.513456 5.420652 0.000000 5.854826 2.986571 8.207722 7.249228 6.451271 8.627824 4.101506 2.856944 2.877386 5.856745 4.636637 8.963599 3.464976 6.950882 7.661658 2.186032 5.693633 3.919774 2.171442 3.447437 1.092883 9.335452 7.433271 2.718538 10.742208 4.844474 4.350775 0.000000 8.629623 8.362144 3.155999 6.664698 6.351853 5.817631 12.921076 12.606220 13.104277 6.135692 6.787305 3.241270 8.107915 4.442213 4.323187 10.827239 5.761746 8.932143 8.870579 10.257190 10.208794 2.162226 5.641768 12.284248 1.104764 6.692430 10.948733 10.859050 0.000000 8.106095 9.047670 3.175546 6.335159 6.644024 5.759124 12.836542 12.820082 13.255805 6.025278 6.907697 3.221688 8.210694 4.450327 4.311811 10.919334 5.763679 8.788858 9.204009 10.140214 10.510199 2.161033 5.607789 12.376249 1.105050 6.950097 10.687014 11.294378 1.782401 0.000000 8.601484 8.802660 3.827978 6.005853 5.963027 4.822766 13.261534 13.178337 13.394745 6.667309 6.960163 2.614073 8.358170 4.603326 3.983413 11.179021 6.077865 9.121023 9.233691 10.510894 10.610424 2.124644 5.019128 12.673876 1.101092 6.737022 11.162138 11.321009 1.793569 1.792195 0.000000 C13H6Br2F6N2OS 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 0 506.01531919999974 AuxInfo=1/0/N:25,20,21,22,16,18,19,13,14,15,17,24,23,1,2,7,8,9,4,5,6,12,11,10,3/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:31BrBrSFFFFFFO1NN2C3C3C3C3C3C3C3C3C3C3CCCHHHHHH/rB:;;;;;;;;;;;s11;s3;s12s14;;s10s11s14;s1s13;s2s13;s16s18;s16s19;s3s12;s4s5s6s15;s7s8s9s16;s22;s11;s20;s21;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2235217 0.0796902 0.0702851 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= 13530 NPrTT= 69147 LenC2= 10727 LenP2D= 33649. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 272 RedAO= T EigKep= 5.02D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 256 257 257 257 257 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1705.65300358696 -1705.08842748451 0.564576102448 -1705.70845715790 -0.620029673389 -1706.03323595389 -0.324778795991 -1706.06865841303 -0.035422459142 -1706.11679501395 -0.048136600915 -1706.11914810877 -0.002353094823 -1706.11942113570 -0.000273026928 -1706.11946745143 -0.000046315737 -1706.11947317011 -0.000005718673 -1706.11947408942 -0.000000919313 -1706.11947418995 -0.000000100535 -1706.11947420213 -0.000000012176 -1706.11947420649 -0.000000004359 -1706.11947420717 -0.000000000679 -1706.11947420725 -0.000000000085 -1706.11947420724 0.000000000012 -1706.11947421 17 1.681724229139e+03 -8.577684883364e+03 2.907578078617e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680092. IVT= 244264 IEndB= 244264 NGot= 939524096 MDV= 250017077 LenX= 250017077 LenY= 249942652 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523510 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699445595. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 94 vectors produced by pass 0 Test12= 1.75D-14 1.04D-09 XBig12= 6.15D+02 1.03D+01. AX will form 94 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.75D-14 1.04D-09 XBig12= 1.59D+02 1.89D+00. 93 vectors produced by pass 2 Test12= 1.75D-14 1.04D-09 XBig12= 1.10D+00 1.99D-01. 93 vectors produced by pass 3 Test12= 1.75D-14 1.04D-09 XBig12= 1.83D-03 5.07D-03. 91 vectors produced by pass 4 Test12= 1.75D-14 1.04D-09 XBig12= 7.09D-07 8.35D-05. 32 vectors produced by pass 5 Test12= 1.75D-14 1.04D-09 XBig12= 1.10D-10 1.56D-06. 3 vectors produced by pass 6 Test12= 1.75D-14 1.04D-09 XBig12= 4.04D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 499 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.150 0.219 202.761 10.270 2.547 148.489 515.674 -7.637 399.559 -14.572 31.670 321.936 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3207.300S 2017-10-16T10:56:37.000+02:00 -88.16672 -24.33141 -24.32903 -24.32653 -24.32202 -24.31429 -24.31405 -18.77492 -14.07409 -14.05371 -10.18415 -10.16935 -10.05439 -10.01439 -10.01136 -10.00724 -10.00647 -10.00341 -9.99995 -9.97730 -9.96422 -9.96195 -9.93738 -7.76777 -5.78937 -5.78472 -5.77992 -1.21523 -1.20245 -1.14132 -1.13222 -1.12880 -1.12059 -0.99278 -0.94192 -0.90489 -0.84439 -0.80155 -0.78923 -0.78059 -0.77300 -0.73830 -0.70766 -0.70511 -0.68340 -0.65224 -0.62122 -0.59907 -0.59192 -0.57005 -0.55904 -0.55355 -0.54154 -0.53032 -0.52832 -0.52814 -0.52594 -0.51835 -0.47678 -0.46966 -0.43802 -0.43306 -0.42282 -0.42072 -0.41639 -0.41538 -0.41324 -0.40915 -0.40415 -0.40054 -0.39843 -0.39457 -0.39029 -0.38740 -0.38066 -0.37388 -0.37245 -0.37163 -0.36911 -0.36714 -0.36360 -0.36034 -0.35740 -0.35601 -0.32766 -0.30901 -0.29651 -0.29069 -0.27715 -0.27628 -0.27418 -0.26640 -0.24964 -0.24746 -0.24074 -0.13720 -0.10253 -0.09301 -0.08625 -0.06944 -0.05769 -0.05557 -0.02831 -0.00188 0.00885 0.01586 0.02104 0.02372 0.03052 0.03653 0.03829 0.04205 0.04626 0.05173 0.05626 0.07114 0.07803 0.08377 0.09000 0.11585 0.11771 0.12280 0.13258 0.14056 0.14845 0.15104 0.15588 0.16039 0.17304 0.17831 0.20535 0.21395 0.21514 0.22764 0.22952 0.24171 0.24727 0.24940 0.25766 0.26321 0.26959 0.27465 0.28079 0.29690 0.29908 0.30318 0.31153 0.31735 0.32154 0.32620 0.33444 0.33908 0.34431 0.35136 0.36209 0.36477 0.37029 0.37369 0.38234 0.38849 0.40071 0.40587 0.40685 0.41089 0.41300 0.41526 0.43333 0.44442 0.44667 0.45481 0.45942 0.46779 0.47201 0.48346 0.48918 0.49043 0.50021 0.52795 0.53406 0.55082 0.56333 0.56682 0.57468 0.59573 0.60092 0.61306 0.62912 0.66551 0.68227 0.69167 0.71480 0.72359 0.73403 0.74889 0.75268 0.75807 0.76239 0.78620 0.80232 0.80493 0.81662 0.84612 0.86097 0.86364 0.87307 0.88223 0.89611 0.92201 0.93298 0.94185 0.94370 0.94921 0.96980 0.97875 0.99751 1.00600 1.01416 1.03119 1.04194 1.05655 1.05772 1.06895 1.07452 1.08527 1.09078 1.10912 1.11968 1.14625 1.16767 1.17603 1.25144 1.25373 1.30217 1.35747 1.39835 1.47719 1.67646 1.75461 1.77143 1.84972 1.88417 2.17869 2.18471 5.04583 5.07848 5.18470 7.40904 7.83346 8.42329 22.19260 22.25947 22.37601 22.38853 22.43085 22.50626 22.53268 22.55695 22.59237 22.61062 22.65117 22.66756 22.74335 31.48737 31.49901 41.53763 52.87596 52.88434 52.92321 52.93091 53.04163 53.05128 191.67078 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 Br Br S F F F F F F O N N C C C C C C C C C C C C C H H H H H H 0.079980 0.061110 0.370011 -0.143268 -0.183810 -0.114708 -0.157695 -0.158852 -0.160169 -0.200701 -0.497910 -0.012167 0.723876 -0.442132 0.199902 0.311169 0.261427 -0.322840 -0.383320 -0.362902 -0.289820 -0.101739 0.276305 0.261812 -0.719911 0.360300 0.287580 0.284673 0.250261 0.252696 0.270842 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 Br Br S F F F F F F O N N C C C C C C C C C C C C C 0.079980 0.061110 0.370011 -0.143268 -0.183810 -0.114708 -0.157695 -0.158852 -0.160169 -0.200701 -0.137610 -0.012167 0.723876 -0.442132 0.199902 0.311169 0.261427 -0.322840 -0.383320 -0.075322 -0.005147 -0.101739 0.276305 0.261812 0.053887 0.00000 -1.87445576e+00 4.06703696e-01 -5.92196307e-01 3.12150270e+02 2.19230641e-01 2.02760523e+02 1.02698183e+01 2.54710426e+00 1.48489016e+02 -18.1779 -3.9210 -2.7011 -0.0008 0.0008 0.0012 3.4909 14.6525 18.5757 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.1621 14.5652 18.5512 24.8508 42.8250 65.2994 71.3594 77.6280 91.1328 100.0165 105.7505 117.2609 126.0208 141.3824 165.2554 176.2159 198.5568 229.3246 243.5344 258.4138 266.0543 284.0765 294.8951 317.4369 332.1251 349.1300 362.6662 385.3780 393.3335 433.4225 466.2855 473.3524 493.9533 499.7922 506.0152 529.9562 556.4221 581.7394 597.5193 608.7161 626.5890 630.4387 641.1864 675.4361 704.8029 712.5830 716.9111 737.2084 812.1498 839.6951 879.6673 882.4074 904.4915 934.6793 968.9943 990.5067 1012.6760 1029.0900 1036.2691 1043.0696 1059.8394 1073.0975 1145.2790 1150.7799 1204.4377 1233.7796 1259.3353 1290.6059 1317.2693 1354.3813 1382.0762 1398.6784 1449.3505 1455.7581 1461.3103 1487.0895 1499.6480 1519.0283 1555.4964 1588.9375 1603.9932 2995.3002 3076.4030 3121.3104 3179.1237 3187.2306 3463.8939 19.2422 14.0243 13.6375 11.8148 15.1719 15.7311 1.0565 14.1820 13.2939 11.5177 19.8371 16.2309 6.4247 18.0480 8.5768 4.5550 7.4424 30.9632 6.6556 10.3209 11.5388 8.0718 7.5647 15.8716 8.2619 10.7085 8.1363 9.9207 9.9807 11.4649 9.4973 11.6280 7.6899 9.1866 5.5092 6.8327 5.3223 6.7711 12.0855 1.8403 4.0041 7.7355 6.8281 9.6243 10.8791 5.5358 7.4763 10.1168 9.8190 11.3256 2.0849 3.2312 1.4131 8.5787 2.7023 10.6316 8.4590 11.3077 1.4259 11.2735 4.5795 3.1162 4.3447 5.3691 1.6924 3.7597 2.3112 5.1425 10.5778 5.1229 3.8784 1.2315 1.1863 1.0437 3.6600 3.2119 4.7693 4.8765 6.4777 4.8555 7.2076 1.0373 1.0977 1.0992 1.0935 1.0932 1.0780 0.0037 0.0018 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