Gaussian 09 GINC-KIMIK2024 CBGUSER 000241188 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 464.52999999999975 0 1 AuxInfo=1/0/N:13,14,19,20,24,22,16,25,10,9,23,21,18,15,11,12,17,1,4,3,2,8,6,7,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,24.2/rA:36BrClClClSNN2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s5s9;s6;s6s7;s9;s9;s2s11;s11;s5s7s8;s1s12;s13;s14;s3s16;s15;s4s19s20;s21s22;s8s18;s10;s10;s6;s13;s14;s16;s19;s20;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16994.inp" -scrdir="/scratch/" chk=000241188.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 000241188 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 79 35 35 35 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 18 19 19 20 20 21 22 22 24 25 18 15 21 23 10 17 11 12 28 12 17 17 25 10 13 14 26 27 15 16 18 19 29 20 30 22 21 31 25 23 32 23 33 24 24 34 35 36 1.8739 1.7207 1.7226 1.7271 1.817 1.7536 1.4311 1.3867 1.032 1.3779 1.3612 1.3684 1.3618 1.4911 1.4057 1.4052 1.1136 1.1104 1.4154 1.4056 1.4299 1.3959 1.0928 1.397 1.0894 1.3959 1.3952 1.097 1.3963 1.3969 1.0897 1.3963 1.0897 1.3976 1.3965 1.0926 1.0901 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 10 11 11 12 12 17 10 10 13 5 5 5 9 9 26 6 6 15 6 6 7 9 9 19 9 9 20 2 2 11 11 11 21 5 5 7 1 1 12 13 13 23 14 14 23 3 3 16 15 15 24 4 4 19 21 21 22 8 8 18 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 17 12 28 28 17 25 13 14 14 9 26 27 26 27 27 15 16 16 7 18 18 19 29 29 20 30 30 11 22 22 21 31 31 7 8 8 12 25 25 23 32 32 23 33 33 16 24 24 24 34 34 19 20 20 22 35 35 18 36 36 105.2489 125.5445 115.9657 118.1661 116.674 116.6015 119.9547 120.2608 119.7845 108.3278 111.4416 106.4963 112.0398 112.7005 105.7232 118.5784 122.7098 118.6536 121.3089 118.6964 119.9945 120.3638 119.8089 119.8261 120.3426 120.2589 119.3979 120.3445 118.2184 121.4363 118.9025 120.9577 120.1335 113.5778 119.9199 126.4999 118.5501 122.6996 118.7502 118.7279 120.6651 120.6069 118.729 120.6472 120.6237 118.6436 118.7214 122.6338 119.8265 119.966 120.2067 118.9797 118.9682 122.0521 118.5462 120.7858 120.6678 121.4773 116.6474 121.8753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 17 17 17 10 10 12 12 28 28 11 11 28 28 17 17 12 12 25 25 17 17 13 13 13 14 14 14 10 10 14 14 10 10 13 13 6 6 16 16 6 6 15 15 6 6 7 7 9 9 29 29 9 9 30 30 2 2 11 11 11 11 31 31 1 1 12 12 13 13 32 32 14 14 33 33 3 3 16 16 15 15 34 34 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 10 10 10 17 17 11 11 11 11 12 12 12 12 12 12 17 17 17 17 25 25 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 25 25 25 25 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 9 26 27 7 8 15 16 15 16 7 18 7 18 6 18 5 8 5 7 18 36 5 26 27 5 26 27 19 29 19 29 20 30 20 30 2 22 2 22 21 31 21 31 1 25 1 25 23 32 23 32 23 33 23 33 24 34 24 34 3 24 3 24 8 36 8 36 4 20 4 20 4 19 4 19 22 35 22 35 21 35 21 35 -94.6455 29.0509 143.882 179.0118 -1.5159 -148.9874 33.8271 24.3284 -152.8571 -1.4957 178.6555 -174.6783 5.4729 179.5982 -0.5549 179.6444 0.2134 -179.1914 0.2069 -0.2752 179.6886 92.5326 -30.8037 -149.8983 -87.4244 149.2393 30.1446 -179.9738 -0.3694 -0.0165 179.5878 179.9808 0.2742 0.0237 -179.683 3.0479 -177.2727 -179.6507 0.0287 177.4323 -3.4818 0.2488 179.3348 0.473 -179.656 -179.3778 0.4931 -0.037 179.8736 -179.6413 0.2693 0.023 -179.8695 179.7321 -0.1604 179.4598 -0.2123 -0.2262 -179.8983 -179.945 -0.344 0.9613 -179.4376 179.806 -0.1559 -0.0592 179.9788 -179.8609 0.0862 0.2285 -179.8244 179.8679 -0.0792 -0.2396 179.8133 179.7486 -0.4141 0.1479 179.9852 0.1386 -179.6988 179.81 -0.0275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 216 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 36 36 36 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= 17578 NPrTT= 86030 LenC2= 13573 LenP2D= 40397. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 305 RedAO= T EigKep= 5.22D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00502 0.00617 0.00889 0.01348 0.01447 0.01581 0.01716 0.01775 0.01842 0.01904 0.01929 0.01979 0.02004 0.02039 0.02059 0.02072 0.02096 0.02110 0.02117 0.02122 0.02126 0.02133 0.02134 0.02135 0.02137 0.02137 0.02141 0.02145 0.02160 0.02201 0.03466 0.06252 0.07302 0.11292 0.14456 0.15195 0.15794 0.15999 0.16000 0.16001 0.16004 0.16007 0.16015 0.16188 0.17019 0.18330 0.20987 0.22005 0.22389 0.23048 0.23153 0.23448 0.23729 0.24143 0.24395 0.24903 0.24995 0.24999 0.25000 0.25010 0.25033 0.25444 0.25766 0.27893 0.28378 0.30543 0.32491 0.32651 0.32900 0.33266 0.33537 0.33771 0.34243 0.34477 0.34520 0.34805 0.34848 0.34863 0.34943 0.36752 0.39489 0.41417 0.41547 0.41722 0.41957 0.42456 0.42766 0.44265 0.45007 0.45352 0.45579 0.45881 0.46081 0.46188 0.46288 0.47062 0.47945 0.48611 0.50420 0.51622 0.51868 0.53280 RFO step: Lambda=-3.68122328D-08. 1 2 0.00088978 0.00000036 0.00000015 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3.69923 3.46523 3.44018 3.44954 3.63405 3.42972 2.66883 2.61082 1.94362 2.57966 2.57452 2.57459 2.59107 2.84987 2.68291 2.68173 2.07949 2.08176 2.69452 2.68857 2.72066 2.66784 2.06937 2.66870 2.07209 2.64929 2.65315 2.06065 2.64392 2.66162 2.06697 2.66113 2.06694 2.66005 2.67098 2.06593 2.06455 2.06759 1.77498 2.27595 1.99925 2.00797 2.06727 2.01485 2.10201 2.10895 2.07218 1.97869 1.82696 1.79321 1.96411 1.96584 1.92316 2.06449 2.16657 2.05212 2.11012 2.10002 2.07304 2.11109 2.07816 2.09391 2.11380 2.09095 2.07844 2.08008 2.06544 2.13766 2.07972 2.07142 2.13204 1.97871 2.09809 2.20631 2.12153 2.09413 2.06752 2.07230 2.10977 2.10111 2.06960 2.11079 2.10279 2.06245 2.07107 2.14966 2.08914 2.09353 2.10052 2.07804 2.07775 2.12739 2.05805 2.11699 2.10814 2.13737 2.03704 2.10878 -1.65078 0.49612 2.50588 3.12921 -0.02518 3.13049 -0.01096 -0.00543 3.13631 0.00575 -3.13431 -3.14155 0.00158 -3.13920 0.00088 3.12197 -0.00589 -3.11972 0.00728 -0.00387 3.13809 1.59618 -0.47314 -2.66002 -1.55468 2.65918 0.47230 3.13606 -0.01435 0.00354 3.13631 -3.13644 0.00767 -0.00396 3.14015 0.00017 -3.14135 -3.14156 0.00010 3.14115 0.00005 -0.00030 -3.14140 -0.00042 -3.14114 -3.14050 0.00196 -0.00119 -3.13970 -3.13388 0.01079 0.00200 3.14032 3.14109 -0.00377 -3.14143 0.00000 0.00009 3.14153 -3.14089 0.00032 0.00020 3.14141 -3.14112 0.00009 -0.00038 3.14083 -3.13957 -0.00086 -0.00104 3.13767 3.13917 0.00046 0.00083 -3.13788 3.14108 -0.00044 -0.00013 3.14154 -0.00008 3.14144 -3.14152 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 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-0.00004 -0.00017 -0.00001 0.00000 0.00004 0.00005 -0.00008 -0.00021 0.00005 -0.00008 0.00017 0.00036 0.00002 0.00021 0.00019 0.00028 -0.00024 -0.00016 0.00000 -0.00002 0.00013 0.00011 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 0.00009 0.00010 0.00003 0.00002 -0.00017 -0.00018 0.00023 -0.00012 0.00014 -0.00020 0.00003 0.00004 0.00005 0.00006 -0.00003 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00005 -0.00003 -0.00005 -0.00004 3.69919 3.46519 3.44018 3.44956 3.63384 3.42972 2.66884 2.61077 1.94362 2.57966 2.57449 2.57457 2.59110 2.84986 2.68288 2.68174 2.07945 2.08179 2.69449 2.68858 2.72062 2.66784 2.06937 2.66871 2.07209 2.64928 2.65314 2.06065 2.64392 2.66161 2.06697 2.66112 2.06694 2.66004 2.67100 2.06593 2.06454 2.06759 1.77492 2.27595 1.99927 2.00795 2.06724 2.01480 2.10202 2.10891 2.07221 1.97872 1.82713 1.79310 1.96405 1.96589 1.92308 2.06446 2.16661 2.05212 2.11019 2.09998 2.07302 2.11108 2.07813 2.09394 2.11379 2.09096 2.07843 2.08003 2.06547 2.13769 2.07970 2.07140 2.13209 1.97870 2.09804 2.20637 2.12148 2.09414 2.06757 2.07229 2.10976 2.10113 2.06957 2.11078 2.10282 2.06243 2.07106 2.14970 2.08913 2.09353 2.10053 2.07802 2.07773 2.12743 2.05803 2.11700 2.10815 2.13735 2.03703 2.10881 -1.65059 0.49638 2.50607 3.12860 -0.02552 3.13072 -0.01087 -0.00534 3.13625 0.00605 -3.13445 -3.14109 0.00159 -3.13948 0.00104 3.12210 -0.00605 -3.11989 0.00742 -0.00400 3.13830 1.59651 -0.47302 -2.65978 -1.55430 2.65936 0.47260 3.13608 -0.01447 0.00350 3.13614 -3.13645 0.00767 -0.00391 3.14020 0.00009 -3.14157 -3.14151 0.00002 3.14131 0.00040 -0.00028 -3.14119 -0.00022 -3.14086 -3.14075 0.00180 -0.00119 -3.13972 -3.13375 0.01090 0.00199 3.14030 3.14107 -0.00380 -3.14147 -0.00003 0.00018 -3.14156 -3.14086 0.00035 0.00003 3.14123 -3.14089 -0.00003 -0.00023 3.14063 -3.13954 -0.00082 -0.00099 3.13773 3.13915 0.00042 0.00082 -3.13790 3.14106 -0.00047 -0.00014 3.14151 -0.00012 3.14141 -3.14157 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.003431 0.000890 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.215218e-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 R34 R35 R36 R37 R38 1 2 3 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 18 19 19 20 20 21 22 22 24 25 18 15 21 23 10 17 11 12 28 12 17 17 25 10 13 14 26 27 15 16 18 19 29 20 30 22 21 31 25 23 32 23 33 24 24 34 35 36 1.9575 1.8337 1.8205 1.8254 1.9231 1.8149 1.4123 1.3816 1.0285 1.3651 1.3624 1.3624 1.3711 1.5081 1.4197 1.4191 1.1004 1.1016 1.4259 1.4227 1.4397 1.4118 1.0951 1.4122 1.0965 1.4019 1.404 1.0904 1.3991 1.4085 1.0938 1.4082 1.0938 1.4076 1.4134 1.0932 1.0925 1.0941 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 10 11 11 12 12 17 10 10 13 5 5 5 9 9 26 6 6 15 6 6 7 9 9 19 9 9 20 2 2 11 11 11 21 5 5 7 1 1 12 13 13 23 14 14 23 3 3 16 15 15 24 4 4 19 21 21 22 8 8 18 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 17 12 28 28 17 25 13 14 14 9 26 27 26 27 27 15 16 16 7 18 18 19 29 29 20 30 30 11 22 22 21 31 31 7 8 8 12 25 25 23 32 32 23 33 33 16 24 24 24 34 34 19 20 20 22 35 35 18 36 36 101.6988 130.4025 114.5489 115.048 118.4456 115.4426 120.4364 120.8342 118.7274 113.3704 104.6769 102.7431 112.5353 112.6344 110.189 118.2868 124.1351 117.5781 120.9012 120.3225 118.7763 120.9565 119.0696 119.972 121.1118 119.8024 119.0856 119.18 118.3409 122.4791 119.1594 118.6836 122.1569 113.3717 120.2116 126.4121 121.5549 119.9848 118.4603 118.7341 120.8808 120.3848 118.5795 120.9391 120.4811 118.1698 118.6635 123.1666 119.6989 119.9502 120.3509 119.0631 119.0463 121.8903 117.9178 121.2944 120.7878 122.462 116.7136 120.8244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 17 17 17 10 10 12 12 28 28 11 11 28 28 17 17 12 12 25 25 17 17 13 13 13 14 14 14 10 10 14 14 10 10 13 13 6 6 16 16 6 6 15 15 6 6 7 7 9 9 29 29 9 9 30 30 2 2 11 11 11 11 31 31 1 1 12 12 13 13 32 32 14 14 33 33 3 3 16 16 15 15 34 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 10 10 10 17 17 11 11 11 11 12 12 12 12 12 12 17 17 17 17 25 25 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 25 25 25 25 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 9 26 27 7 8 15 16 15 16 7 18 7 18 6 18 5 8 5 7 18 36 5 26 27 5 26 27 19 29 19 29 20 30 20 30 2 22 2 22 21 31 21 31 1 25 1 25 23 32 23 32 23 33 23 33 24 34 24 34 3 24 3 24 8 36 8 36 4 20 4 20 4 19 4 19 22 35 22 35 21 35 21 -94.583 28.4258 143.5765 179.2903 -1.4426 179.3638 -0.6277 -0.311 179.6976 0.3293 -179.5827 -179.9973 0.0907 -179.8627 0.0506 178.8756 -0.3374 -178.7467 0.4173 -0.2217 179.7995 91.4544 -27.1092 -152.4081 -89.0764 152.36 27.0611 179.6831 -0.8222 0.2028 179.6975 -179.7048 0.4393 -0.2267 179.9174 0.0098 -179.9862 -179.9982 0.0058 179.9744 0.0027 -0.0171 -179.9888 -0.0239 -179.9742 -179.9377 0.1121 -0.0679 -179.8915 -179.5581 0.6183 0.1144 179.9271 179.9713 -0.216 -179.9909 0.0002 0.0051 -180.0037 -179.9595 0.0186 0.0112 179.9893 -179.9728 0.0051 -0.0217 179.9562 -179.8843 -0.0491 -0.0598 179.7754 179.8614 0.0262 0.0478 -179.7874 179.9705 -0.0253 -0.0075 179.9967 -0.0044 179.9914 -179.9956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 464.52999999999975 AuxInfo=1/0/N:13,14,19,20,24,22,16,25,10,9,23,21,18,15,11,12,17,1,4,3,2,8,6,7,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,24.2/rA:36BrClClClSNN2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s5s9;s6;s6s7;s9;s9;s2s11;s11;s5s7s8;s1s12;s13;s14;s3s16;s15;s4s19s20;s21s22;s8s18;s10;s10;s6;s13;s14;s16;s19;s20;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.626296 0.000000 8.101191 6.201601 0.000000 10.316118 11.617933 11.598329 0.000000 6.328432 7.622248 5.852449 6.791070 0.000000 3.022103 2.978926 5.174945 10.030484 5.021561 0.000000 4.141053 5.135458 4.990855 8.234373 2.614828 2.409862 0.000000 4.151113 6.911197 7.278729 7.244012 2.709490 4.182914 2.437420 0.000000 7.590096 9.450844 8.384210 4.505062 2.688657 7.039216 4.764838 3.601244 0.000000 7.095935 9.117370 7.615907 5.996157 1.817019 6.447755 4.087619 2.968928 1.491100 0.000000 4.419727 2.724896 3.991428 10.489026 5.321438 1.431062 2.934859 5.169405 7.558861 6.968921 0.000000 2.849128 4.234078 5.591810 8.981826 3.904512 1.386720 1.377893 2.796738 5.780363 5.166522 2.505639 0.000000 7.057049 9.216862 9.094129 3.989611 3.505134 6.953788 4.932353 3.409121 1.405740 2.508528 7.656267 5.678708 0.000000 8.847398 10.273473 8.692804 3.990016 3.454875 8.019036 5.725411 4.926759 1.405168 2.511896 8.353508 6.852152 2.431670 0.000000 5.068684 1.720699 4.481259 11.264086 6.596714 2.447294 4.249190 6.416609 8.718223 8.252386 1.415422 3.703403 8.733953 9.445911 0.000000 5.452069 4.017924 2.686601 10.495001 4.805659 2.489487 2.901493 5.303258 7.284420 6.566026 1.405585 3.071702 7.639105 7.950629 2.426328 0.000000 4.577180 6.367195 5.985076 7.357295 1.753593 3.620322 1.361154 1.368383 3.577773 2.837733 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7.826891 7.116830 0.000000 2.975650 4.340470 5.708517 9.387669 3.960038 1.381584 1.365095 2.823237 5.940336 5.238598 2.536269 0.000000 7.178446 10.013355 9.008327 4.107645 3.696641 7.126252 5.101077 3.476574 1.419735 2.541505 7.922216 5.844382 0.000000 9.047422 11.207748 8.678592 4.106572 3.677146 8.267884 5.978171 5.008320 1.419110 2.545993 8.732264 7.085224 2.442597 0.000000 5.122898 1.833720 4.587647 12.329433 6.833977 2.436440 4.409855 6.562352 9.233721 8.541623 1.425877 3.771786 9.279291 10.126866 0.000000 5.683014 4.130796 2.774617 10.694424 4.780017 2.504742 2.912813 5.342875 7.363249 6.637494 1.422730 3.108682 7.679064 8.095959 2.436315 0.000000 4.665047 6.629275 6.037830 7.688541 1.814929 3.619143 1.362377 1.362412 3.717003 2.899569 4.359303 2.343346 3.909899 4.875649 5.763069 4.197421 0.000000 1.957548 4.963091 7.143039 9.238657 4.520327 2.447447 2.414220 2.428334 5.940346 5.321482 3.810198 1.439713 5.583898 7.232217 4.857360 4.539358 2.707851 0.000000 8.070736 10.887163 9.876543 2.795324 4.914938 8.113305 6.226809 4.733997 2.463880 3.843460 8.881909 6.902866 1.411758 2.828215 10.188990 8.643490 5.149572 6.619213 0.000000 9.783475 12.003661 9.574678 2.794871 4.901256 9.140582 6.969828 5.960120 2.465621 3.847973 9.617473 7.989473 2.831432 1.412216 10.972845 9.019276 5.922955 8.069638 2.462215 0.000000 6.956372 4.600797 1.820465 11.619267 5.810550 3.760607 4.266728 6.697168 8.426535 7.721556 2.437595 4.504835 8.839940 9.008489 2.767190 1.403989 5.493107 5.927835 9.750137 9.904796 0.000000 6.524422 2.787247 4.093953 13.135052 7.590569 3.741372 5.410139 7.709576 10.098849 9.406399 2.479003 5.000772 10.258933 10.865167 1.401942 2.838455 6.769911 6.187682 11.140797 11.706115 2.417081 0.000000 9.325929 11.836349 10.121544 1.825418 5.392471 9.050272 7.055119 5.822111 2.819222 4.327292 9.665880 7.887215 2.426664 2.424891 10.982594 9.250308 6.013386 7.779925 1.408471 1.408207 10.231754 11.816887 0.000000 7.351675 4.112441 2.784579 12.812541 7.156100 4.278321 5.366071 7.782867 9.745525 9.051085 2.868004 5.315711 10.072663 10.363236 2.434477 2.472855 6.668900 6.660499 10.951791 11.222041 1.407639 1.413423 11.480516 0.000000 2.920108 6.358137 7.819572 8.304873 4.010303 3.705566 2.763802 1.371133 4.908848 4.335264 4.972033 2.439281 4.478804 6.278550 6.141943 5.442785 2.311109 1.399101 5.579032 7.117071 6.845615 7.421518 6.796215 7.743390 0.000000 6.555461 9.285725 8.167179 6.648740 2.445690 6.298399 4.094000 2.390800 2.181120 1.100418 7.080576 4.959652 2.708117 3.431164 8.483517 6.798543 2.751072 4.790588 4.099775 4.614684 7.988686 9.462918 4.853647 9.254499 3.658911 0.000000 8.083658 10.241257 7.894448 6.654815 2.417910 7.252857 4.888901 3.911168 2.183259 1.101618 7.748694 6.034141 3.430378 2.717440 9.168073 7.142709 3.715861 6.206866 4.614567 4.109566 8.122263 9.946346 4.858881 9.484380 5.260135 1.805884 0.000000 2.603706 2.412562 6.138487 11.068510 5.944492 1.028519 3.280837 4.729515 7.937241 7.280192 2.063829 2.042022 7.726357 9.064656 2.535593 3.379983 4.385125 2.562835 8.671261 9.891995 4.501139 3.936246 9.693674 4.761206 3.951191 6.962996 8.064424 0.000000 6.219518 9.352885 9.011092 4.971686 3.726621 6.504011 4.637705 2.698121 2.173840 2.737404 7.444943 5.185839 1.095064 3.432805 8.774229 7.380355 3.444608 4.721381 2.176437 3.926462 8.634549 9.852537 3.422931 9.803301 3.533662 2.490944 3.747530 7.009598 0.000000 9.630605 11.523112 8.430065 4.963294 3.707891 8.586991 6.239955 5.521730 2.182418 2.758537 8.923308 7.455020 3.439229 1.096504 10.318440 8.147003 5.203275 7.745273 3.924701 2.168450 8.952147 10.959266 3.417017 10.340496 6.857046 3.764918 2.516398 9.448775 4.341908 0.000000 5.703674 4.986758 2.924344 9.811849 3.709586 2.746834 2.179471 4.571593 6.333805 5.589556 2.168528 2.828809 6.739432 7.045755 3.423900 1.090449 3.320160 4.245099 7.743213 8.013898 2.188597 3.928876 8.309216 3.464567 4.903834 5.814696 6.072610 3.752989 6.505298 7.072306 0.000000 7.946814 10.969101 10.515866 2.922128 5.713636 8.325812 6.661332 5.077332 3.458033 4.725140 9.186170 7.149303 2.185076 3.921963 10.431113 9.094675 5.655476 6.706657 1.093796 3.449183 10.242643 11.444423 2.176844 11.370387 5.687077 4.808307 5.569296 8.773899 2.520261 5.018425 8.269502 0.000000 10.822206 12.861428 10.009750 2.923220 5.691687 10.029478 7.852856 6.993940 3.459524 4.730570 10.410907 8.925424 3.925172 2.186093 11.750258 9.716467 6.862069 9.087104 3.449875 1.093780 10.500250 12.399626 2.177617 11.825377 8.173283 5.570493 4.819540 10.815109 5.020215 2.507669 8.711782 4.346850 0.000000 7.114555 2.896018 4.964679 14.111676 8.676039 4.602168 6.442420 8.689351 11.163007 10.479664 3.462026 5.925568 11.280752 11.938965 2.165867 3.931591 7.804730 7.017304 12.137826 12.756934 3.416731 1.093244 12.832811 2.180487 8.307662 10.508672 11.028997 4.608673 10.846142 12.045610 5.021968 12.398014 13.449637 0.000000 8.430746 4.971722 2.924669 13.567875 7.985473 5.370781 6.372789 8.801494 10.583121 9.900940 3.960474 6.393454 10.972783 11.109320 3.429839 3.460108 7.644073 7.748842 11.822606 11.950704 2.184644 2.184527 12.271348 1.092512 8.813274 10.167662 10.272386 5.833696 10.762153 11.021226 4.366019 12.271815 12.487870 2.525051 0.000000 3.033764 7.038333 8.912640 8.398460 4.866495 4.612760 3.857593 2.103776 5.283655 4.829858 5.943892 3.444378 4.655265 6.688769 7.030534 6.504606 3.296610 2.173331 5.660440 7.436776 7.908577 8.353776 6.974357 8.759029 1.094124 4.005814 5.750988 4.685804 3.597426 7.351805 5.994874 5.617229 8.521335 9.190470 9.837807 0.000000 0.1636479 0.0619843 0.0496137 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= 271 271 271 271 271 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 17578 NPrTT= 86030 LenC2= 13330 LenP2D= 39535. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 305 RedAO= T EigKep= 5.31D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 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= 268 268 268 268 268 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2608.44999098536 -2608.49267935456 -0.042688369197 -2608.74475665414 -0.252077299584 -2608.69380573509 0.050950919047 -2608.82024308291 -0.126437347819 -2608.83522535809 -0.014982275183 -2608.83612580231 -0.000900444216 -2608.83629015796 -0.000164355653 -2608.83630116212 -0.000011004153 -2608.83630210263 -0.000000940508 -2608.83630235661 -0.000000253985 -2608.83630237133 -0.000000014718 -2608.83630237226 -0.000000000929 -2608.83630237277 -0.000000000508 -2608.83630237271 0.000000000054 -2608.83630237272 -0.000000000012 -2608.83630237 16 2.592229912338e+03 -1.110766595622e+04 3.428782333913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 301357 IEndB= 301357 NGot= 939524096 MDV= 939332710 LenX= 939332710 LenY= 939239244 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. Fock matrices will be formed incrementally for 20 cycles. -5.89296746e-02 -9.92091774e-01 2.18785783e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 17 17 17 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.003802569 -0.030301648 -0.016221973 0.000874548 -0.029615801 -0.039811448 -0.001653040 0.027135822 0.037136127 0.004716862 0.025955074 -0.037595923 0.026673483 0.007447433 0.028693013 0.010076507 0.012207067 0.008878985 0.003175020 -0.014043425 -0.005412939 -0.002960253 0.005642647 0.001408845 -0.009427709 0.001741949 0.001276938 -0.032503421 0.001232623 0.002217737 -0.011187075 -0.006245747 -0.007617284 0.001684858 0.003479124 0.004625700 -0.002793680 -0.007689155 -0.001160742 0.000133647 0.001622549 0.003419223 -0.002325519 0.018862615 0.026717073 -0.008758253 0.003407528 0.004205138 -0.005379675 -0.019654244 -0.012198423 -0.001504640 0.017805115 0.007811095 -0.000512361 -0.004314583 -0.004924515 0.002359195 0.006461140 0.003526387 0.000604706 -0.014925442 -0.020863701 0.007190029 -0.002022377 -0.000763251 -0.002178766 -0.012439569 0.017622395 0.007843690 0.000823181 0.002193208 -0.002139794 0.000103644 -0.000815226 0.009955764 0.000928121 -0.000238080 0.005563483 -0.000842479 -0.002850290 -0.002508314 0.006761267 0.000571432 -0.000376434 -0.001298194 0.001389087 0.000220816 0.001444015 0.004382375 0.003799982 -0.002517875 -0.003644263 -0.000475157 -0.000387574 -0.003096342 0.000551190 0.003057379 -0.000694671 0.000417590 -0.000510291 -0.000671286 0.001657949 0.000682353 0.001124376 0.002987341 0.000007760 0.001381222 0.039811448 0.011923940 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2608.86594992573 -2608.86597350719 -0.000023581465 -2608.86597341734 0.000000089853 -2608.86597359259 -0.000000175247 -2608.86597362552 -0.000000032931 -2608.86597363157 -0.000000006050 -2608.86597363164 -0.000000000078 -2608.86597363173 -0.000000000087 -2608.86597363 8 2.591056246936e+03 -1.099706825176e+04 3.373995069416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 301357 IEndB= 301357 NGot= 939524096 MDV= 939332710 LenX= 939332710 LenY= 939239244 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. Fock matrices will be formed incrementally for 20 cycles. (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 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1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.21616 0.79567 1.36779 1.01875 1.27221 0.52358 0.25292 0.46438 0.02143 0.01151 0.01664 0.74384 1.22401 0.97490 1.00971 1.08896 0.93699 1.80253 1.78760 1.79721 0.22716 0.22857 0.22793 0.92172 0.72938 0.85071 0.94947 0.68148 0.86287 0.74384 1.22401 0.97471 1.01014 1.08962 0.92887 1.80310 1.78762 1.79674 0.22727 0.22857 0.22810 0.92795 0.72992 0.84340 0.96229 0.67847 0.85927 0.74383 1.22402 0.97455 1.01048 1.08759 0.92827 1.80241 1.79519 1.78996 0.22791 0.22789 0.22828 0.91273 0.82717 0.76066 0.98149 0.81734 0.71859 0.74109 1.22726 0.97887 1.00658 1.09099 0.85408 1.79646 1.79381 1.80395 0.21115 0.21141 0.21010 0.67486 0.64245 0.76864 0.52579 0.44060 0.75345 1.15905 0.83118 0.81771 0.75372 0.99140 1.04606 1.10376 0.16863 0.22567 0.34848 1.15963 0.83040 0.87630 0.73798 1.04170 0.93315 0.98866 0.17671 0.01585 0.30095 1.15973 0.83033 0.88436 0.74257 1.06912 0.96627 0.90031 0.22610 0.07679 0.14694 1.17441 0.81406 0.75764 0.35652 0.77760 0.90364 0.90120 0.21139 -0.21875 -0.23251 1.17432 0.81411 0.71419 0.89972 0.78959 0.94231 0.91665 0.16708 0.23251 0.22057 1.17435 0.81407 0.76424 0.27636 0.82951 0.91463 0.83807 -0.09142 -0.22047 0.08428 1.17436 0.81410 0.77483 0.21996 0.86363 0.85923 0.83957 0.03105 -0.03286 0.08388 1.17441 0.81403 0.75605 0.55622 0.75149 0.94929 0.90594 0.23365 0.19766 0.01261 1.17441 0.81406 0.75463 0.54885 0.76016 0.91302 0.93386 0.23818 0.04161 0.19269 1.17443 0.81390 0.73515 0.75471 0.93567 0.76762 0.84635 0.18681 0.01826 0.19632 1.17431 0.81399 0.75155 0.54492 0.92571 0.89762 0.81499 0.05250 0.15703 0.09324 1.17441 0.81421 0.77265 0.52344 0.85479 0.86886 0.82323 0.23655 0.08069 0.19376 1.17442 0.81400 0.73486 0.70340 0.92294 0.78684 0.85248 0.11928 0.05245 0.19036 1.17438 0.81409 0.75416 0.51673 0.77122 0.89524 0.95012 0.23108 -0.06606 0.16610 1.17438 0.81410 0.75411 0.51811 0.77274 0.94932 0.89461 0.22895 0.17334 -0.07237 1.17449 0.81392 0.74668 0.68019 0.93262 0.78640 0.81741 0.01663 0.01482 0.13886 1.17438 0.81409 0.75585 0.51114 0.89653 0.90501 0.81650 0.08081 0.11731 0.12432 1.17452 0.81399 0.75276 0.64242 0.82580 0.87595 0.82574 0.24712 -0.02037 -0.03736 1.17436 0.81412 0.75252 0.52937 0.91151 0.86965 0.84003 0.13602 0.03777 0.19684 1.17443 0.81407 0.77330 0.46412 0.92106 0.84202 0.81861 0.15411 0.08871 0.16923 0.50193 0.19036 0.50942 0.21390 0.47926 0.20346 0.51172 0.22110 0.51481 0.24628 0.49784 0.14836 0.51150 0.23387 0.51142 0.23259 0.51008 0.22845 0.51002 0.22498 0.51247 0.22291 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Br Cl Cl Cl S N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.038957 -0.045025 -0.043870 -0.058371 0.268439 -0.445671 -0.061322 -0.002523 0.554806 -0.871038 0.616379 0.372234 -0.351343 -0.371457 -0.429219 -0.225855 -0.342586 -0.351031 -0.207060 -0.207304 -0.122030 -0.195941 -0.100574 -0.262197 -0.219666 0.307709 0.276684 0.317283 0.267182 0.238905 0.353802 0.254635 0.255986 0.261465 0.265001 0.264615 0.00000 -1.16319533e-01 -1.06634792e+00 2.31824050e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2957 -2.7104 0.5892 2.7894 -170.8946 -181.0616 -188.4282 -5.6864 -1.0929 11.7498 9.2335 -0.9334 -8.3001 -5.6864 -1.0929 11.7498 0.3694 20.0589 53.8050 -3.6871 -58.1785 66.1306 -29.0486 -30.7714 91.4563 -63.5436 -8257.7353 -11907.1987 -4395.2191 3002.1445 -1931.4043 3269.8298 1828.2716 -2186.3205 1504.7495 -3432.1502 -2129.8250 -2929.7024 432.8450 -864.1867 1137.1666 0 -2608.8659736 9.317E-9 1.672E-5 6.8648887,-0.6939872,-6.1709015,-4.2276861,-0.8125287,8.7356913 C01 [X(C17H11Br1Cl3N3S1)] -0.1163195 -1.0663479 0.2318241 @ 0.000005424 0.000010622 0.000016009 -0.000006179 0.000008534 0.000006474 0.000002677 0.000007469 -0.000004202 -0.000003604 0.000002115 -0.000015267 -0.000040602 0.000033226 0.000001986 -0.000023591 -0.000003716 -0.000023235 -0.000011867 0.000029034 -0.000007156 -0.000011045 0.000045011 0.000017301 -0.000009556 -0.000026486 -0.000030136 0.000057138 -0.000033732 -0.000026360 -0.000003267 -0.000012896 -0.000000791 0.000003357 -0.000038788 0.000015616 -0.000014383 -0.000001944 0.000013989 0.000005629 0.000001043 0.000007816 0.000000143 0.000009396 0.000017565 0.000020244 0.000034875 0.000005847 0.000007960 -0.000034512 -0.000013553 0.000022915 0.000012734 0.000013287 -0.000000207 0.000011700 -0.000017844 0.000003843 0.000017036 -0.000015564 0.000000804 -0.000027538 -0.000021495 -0.000005913 -0.000012175 -0.000014510 -0.000002604 -0.000033053 0.000022374 0.000007762 0.000024371 0.000017441 -0.000006136 -0.000036635 0.000005788 -0.000005490 0.000026753 0.000001209 0.000003407 -0.000006231 0.000021566 -0.000001646 0.000005407 0.000000072 0.000006410 -0.000004634 0.000007168 0.000003189 0.000003779 -0.000002914 -0.000007659 -0.000009964 0.000005903 -0.000002561 -0.000006505 0.000001753 -0.000000407 -0.000002649 -0.000003462 0.000002612 0.000001343 -0.000000977 0.000000497 0.000001923 -0.000004103 0.000002708 0.000005085 0.000002405 464.52999999999975 AuxInfo=1/0/N:13,14,19,20,24,22,16,25,10,9,23,21,18,15,11,12,17,1,4,3,2,8,6,7,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,24.2/rA:36BrClClClSNN2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s5s9;s6;s6s7;s9;s9;s2s11;s11;s5s7s8;s1s12;s13;s14;s3s16;s15;s4s19s20;s21s22;s8s18;s10;s10;s6;s13;s14;s16;s19;s20;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000241188 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H11BrCl3N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 464.52999999999975 0 1 AuxInfo=1/0/N:13,14,19,20,24,22,16,25,10,9,23,21,18,15,11,12,17,1,4,3,2,8,6,7,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,24.2/rA:36BrClClClSNN2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s5s9;s6;s6s7;s9;s9;s2s11;s11;s5s7s8;s1s12;s13;s14;s3s16;s15;s4s19s20;s21s22;s8s18;s10;s10;s6;s13;s14;s16;s19;s20;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7347.inp" -scrdir="/scratch/" chk=000241188-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 000241188 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 79 35 35 35 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000039 0.095270 0.028811 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.303562e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2423.1509684093 305 687 305 104 104 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 464.52999999999975 AuxInfo=1/0/N:13,14,19,20,24,22,16,25,10,9,23,21,18,15,11,12,17,1,4,3,2,8,6,7,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,24.2/rA:36BrClClClSNN2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s5s9;s6;s6s7;s9;s9;s2s11;s11;s5s7s8;s1s12;s13;s14;s3s16;s15;s4s19s20;s21s22;s8s18;s10;s10;s6;s13;s14;s16;s19;s20;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.498510 0.000000 8.441255 6.421259 0.000000 10.634764 13.124403 11.491210 0.000000 6.477827 8.000900 5.790111 7.143987 0.000000 3.197203 3.010464 5.278282 10.480724 5.047119 0.000000 4.236552 5.377842 5.068102 8.643374 2.666792 2.389435 0.000000 4.222495 7.117284 7.368485 7.462627 2.763804 4.204804 2.432238 0.000000 7.728126 10.177208 8.359083 4.644640 2.876331 7.202640 4.937556 3.651453 0.000000 7.188162 9.520174 7.687619 6.152703 1.923055 6.510551 4.166106 2.975568 1.508088 0.000000 4.557835 2.818730 4.104689 11.079673 5.414107 1.412286 2.999557 5.235419 7.826891 7.116830 0.000000 2.975650 4.340470 5.708517 9.387669 3.960038 1.381584 1.365096 2.823237 5.940336 5.238598 2.536270 0.000000 7.178447 10.013356 9.008327 4.107645 3.696640 7.126252 5.101077 3.476574 1.419735 2.541504 7.922217 5.844382 0.000000 9.047422 11.207748 8.678592 4.106573 3.677146 8.267884 5.978171 5.008320 1.419110 2.545993 8.732264 7.085224 2.442596 0.000000 5.122897 1.833720 4.587648 12.329433 6.833977 2.436440 4.409856 6.562352 9.233721 8.541623 1.425877 3.771786 9.279291 10.126866 0.000000 5.683014 4.130797 2.774617 10.694424 4.780017 2.504742 2.912813 5.342875 7.363249 6.637494 1.422730 3.108682 7.679064 8.095959 2.436315 0.000000 4.665047 6.629275 6.037830 7.688541 1.814929 3.619143 1.362377 1.362412 3.717003 2.899569 4.359303 2.343346 3.909900 4.875649 5.763069 4.197421 0.000000 1.957549 4.963091 7.143039 9.238657 4.520327 2.447446 2.414220 2.428334 5.940345 5.321482 3.810199 1.439713 5.583898 7.232217 4.857360 4.539358 2.707850 0.000000 8.070736 10.887163 9.876543 2.795324 4.914937 8.113304 6.226808 4.733997 2.463880 3.843460 8.881909 6.902865 1.411758 2.828215 10.188990 8.643490 5.149572 6.619212 0.000000 9.783475 12.003661 9.574677 2.794872 4.901256 9.140581 6.969828 5.960119 2.465621 3.847973 9.617473 7.989473 2.831431 1.412215 10.972845 9.019276 5.922955 8.069638 2.462215 0.000000 6.956373 4.600797 1.820465 11.619267 5.810551 3.760607 4.266729 6.697168 8.426536 7.721557 2.437595 4.504836 8.839941 9.008490 2.767190 1.403989 5.493108 5.927835 9.750137 9.904797 0.000000 6.524421 2.787246 4.093953 13.135051 7.590568 3.741371 5.410138 7.709576 10.098849 9.406399 2.479002 5.000772 10.258933 10.865167 1.401942 2.838455 6.769910 6.187681 11.140796 11.706114 2.417081 0.000000 9.325929 11.836348 10.121543 1.825419 5.392471 9.050271 7.055118 5.822111 2.819222 4.327293 9.665880 7.887215 2.426663 2.424891 10.982593 9.250307 6.013386 7.779924 1.408471 1.408208 10.231754 11.816886 0.000000 7.351675 4.112440 2.784579 12.812541 7.156100 4.278321 5.366071 7.782867 9.745525 9.051086 2.868003 5.315711 10.072664 10.363237 2.434477 2.472855 6.668899 6.660499 10.951791 11.222041 1.407638 1.413422 11.480516 0.000000 2.920108 6.358137 7.819572 8.304874 4.010304 3.705566 2.763803 1.371134 4.908849 4.335265 4.972033 2.439281 4.478805 6.278550 6.141943 5.442785 2.311110 1.399101 5.579032 7.117071 6.845616 7.421517 6.796215 7.743390 0.000000 6.555461 9.285725 8.167179 6.648740 2.445690 6.298398 4.093999 2.390800 2.181120 1.100418 7.080576 4.959652 2.708117 3.431164 8.483517 6.798542 2.751072 4.790587 4.099774 4.614684 7.988686 9.462917 4.853647 9.254499 3.658911 0.000000 8.083658 10.241257 7.894447 6.654815 2.417910 7.252856 4.888901 3.911167 2.183259 1.101618 7.748693 6.034141 3.430377 2.717440 9.168073 7.142708 3.715861 6.206866 4.614567 4.109566 8.122264 9.946345 4.858881 9.484380 5.260135 1.805884 0.000000 2.603706 2.412562 6.138487 11.068510 5.944491 1.028520 3.280837 4.729515 7.937242 7.280192 2.063830 2.042022 7.726357 9.064656 2.535593 3.379984 4.385125 2.562835 8.671261 9.891995 4.501140 3.936246 9.693674 4.761205 3.951191 6.962996 8.064424 0.000000 6.219518 9.352885 9.011091 4.971687 3.726621 6.504010 4.637704 2.698121 2.173840 2.737404 7.444943 5.185839 1.095064 3.432806 8.774229 7.380355 3.444608 4.721381 2.176437 3.926462 8.634550 9.852536 3.422931 9.803301 3.533662 2.490944 3.747529 7.009598 0.000000 9.630605 11.523111 8.430065 4.963295 3.707891 8.586990 6.239954 5.521729 2.182418 2.758537 8.923307 7.455020 3.439228 1.096504 10.318439 8.147003 5.203275 7.745272 3.924701 2.168451 8.952147 10.959265 3.417018 10.340496 6.857046 3.764917 2.516397 9.448774 4.341908 0.000000 5.703675 4.986758 2.924343 9.811850 3.709586 2.746835 2.179472 4.571594 6.333806 5.589556 2.168528 2.828810 6.739433 7.045756 3.423900 1.090448 3.320160 4.245099 7.743214 8.013898 2.188597 3.928875 8.309216 3.464566 4.903834 5.814697 6.072610 3.752989 6.505298 7.072306 0.000000 7.946814 10.969102 10.515866 2.922128 5.713635 8.325812 6.661332 5.077332 3.458033 4.725140 9.186171 7.149303 2.185076 3.921962 10.431114 9.094675 5.655476 6.706657 1.093795 3.449182 10.242644 11.444423 2.176843 11.370387 5.687078 4.808306 5.569295 8.773899 2.520262 5.018425 8.269502 0.000000 10.822206 12.861428 10.009750 2.923220 5.691687 10.029477 7.852856 6.993939 3.459524 4.730569 10.410907 8.925424 3.925171 2.186092 11.750257 9.716467 6.862069 9.087104 3.449875 1.093780 10.500250 12.399626 2.177618 11.825377 8.173283 5.570492 4.819540 10.815108 5.020215 2.507669 8.711782 4.346849 0.000000 7.114554 2.896018 4.964680 14.111676 8.676038 4.602168 6.442420 8.689351 11.163007 10.479664 3.462025 5.925568 11.280753 11.938965 2.165867 3.931591 7.804730 7.017303 12.137825 12.756934 3.416731 1.093244 12.832810 2.180487 8.307662 10.508672 11.028997 4.608672 10.846142 12.045609 5.021968 12.398014 13.449636 0.000000 8.430746 4.971722 2.924670 13.567875 7.985474 5.370782 6.372789 8.801494 10.583122 9.900940 3.960474 6.393454 10.972784 11.109321 3.429839 3.460108 7.644073 7.748842 11.822606 11.950704 2.184644 2.184527 12.271348 1.092513 8.813275 10.167663 10.272386 5.833696 10.762153 11.021226 4.366019 12.271815 12.487870 2.525051 0.000000 3.033764 7.038333 8.912640 8.398460 4.866495 4.612760 3.857593 2.103776 5.283655 4.829858 5.943893 3.444378 4.655266 6.688769 7.030534 6.504606 3.296610 2.173332 5.660440 7.436776 7.908578 8.353776 6.974357 8.759029 1.094123 4.005814 5.750988 4.685804 3.597426 7.351805 5.994875 5.617229 8.521334 9.190470 9.837807 0.000000 C17H11BrCl3N3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 464.52999999999975 AuxInfo=1/0/N:13,14,19,20,24,22,16,25,10,9,23,21,18,15,11,12,17,1,4,3,2,8,6,7,5/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,24.2/rA:36BrClClClSNN2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;;s5s9;s6;s6s7;s9;s9;s2s11;s11;s5s7s8;s1s12;s13;s14;s3s16;s15;s4s19s20;s21s22;s8s18;s10;s10;s6;s13;s14;s16;s19;s20;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1636479 0.0619843 0.0496137 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= 17578 NPrTT= 86030 LenC2= 13330 LenP2D= 39535. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 305 RedAO= T EigKep= 5.31D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 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= 268 268 268 268 269 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2608.50446812322 -2608.52002351253 -0.015555389307 -2608.78624799475 -0.266224482220 -2608.69874789333 0.087500101419 -2608.85056786150 -0.151819968168 -2608.86485260790 -0.014284746398 -2608.86573957923 -0.000886971338 -2608.86588901833 -0.000149439101 -2608.86589776877 -0.000008750431 -2608.86589871339 -0.000000944627 -2608.86589903882 -0.000000325427 -2608.86589905597 -0.000000017152 -2608.86589905745 -0.000000001479 -2608.86589905807 -0.000000000623 -2608.86589905810 -0.000000000024 -2608.86589905810 -0.000000000007 -2608.86589906 16 2.591056239074e+03 -1.099706808046e+04 3.373994973915e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 301849 IEndB= 301849 NGot= 939524096 MDV= 939332218 LenX= 939332218 LenY= 939238752 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523427 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 8.29D+02 1.31D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 2.04D+02 2.60D+00. 108 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 1.64D+00 1.57D-01. 108 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 2.39D-03 4.42D-03. 103 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 1.04D-06 8.34D-05. 31 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 1.20D-10 8.24D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 1.53D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 569 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.126 20.598 324.692 -19.707 -20.710 162.584 656.405 60.631 668.946 -59.529 -65.608 296.172 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4665.200S 2018-01-19T16:37:46.000+01:00 -100.73305 -100.71047 -100.70415 -88.10874 -14.07457 -14.03317 -14.03064 -10.03267 -10.01681 -9.99492 -9.99029 -9.98963 -9.98265 -9.98111 -9.97190 -9.94390 -9.94281 -9.93682 -9.93244 -9.93098 -9.92583 -9.92485 -9.92399 -9.92002 -9.21194 -9.18947 -9.18317 -7.70976 -7.03749 -7.02418 -7.02364 -7.01537 -7.00889 -7.00149 -7.00103 -6.99526 -6.99487 -5.73298 -5.72750 -5.71961 -0.95408 -0.91393 -0.84726 -0.83011 -0.81406 -0.80828 -0.80071 -0.77392 -0.76311 -0.75015 -0.72305 -0.70715 -0.69447 -0.67805 -0.67427 -0.63867 -0.62501 -0.59809 -0.57945 -0.56921 -0.56613 -0.53656 -0.52018 -0.51612 -0.48417 -0.46856 -0.46541 -0.44654 -0.44081 -0.43458 -0.43292 -0.42188 -0.42034 -0.41382 -0.40581 -0.39640 -0.39523 -0.39096 -0.38718 -0.37107 -0.36620 -0.35504 -0.35253 -0.34679 -0.33434 -0.33094 -0.32682 -0.32292 -0.31243 -0.30223 -0.29624 -0.29295 -0.28389 -0.28146 -0.27888 -0.27575 -0.26997 -0.26932 -0.24337 -0.23639 -0.23014 -0.22469 -0.21734 -0.21027 -0.09651 -0.08371 -0.07767 -0.06409 -0.06294 -0.05487 -0.04596 -0.04400 -0.02224 -0.01627 -0.00097 0.01648 0.03365 0.03489 0.04072 0.05228 0.07608 0.07866 0.07967 0.09249 0.09985 0.11365 0.12131 0.13259 0.13547 0.13618 0.14214 0.14860 0.15146 0.15808 0.16119 0.17334 0.17892 0.18800 0.19264 0.19782 0.20432 0.21269 0.22123 0.23482 0.23947 0.24831 0.25628 0.25861 0.26478 0.26926 0.28375 0.28630 0.28869 0.29389 0.29925 0.30967 0.31517 0.31812 0.32155 0.32323 0.32640 0.33267 0.33575 0.33973 0.34177 0.34702 0.35005 0.35374 0.35973 0.36316 0.36887 0.37256 0.37502 0.37835 0.38047 0.38262 0.38749 0.38827 0.39232 0.40182 0.40906 0.41512 0.42154 0.42550 0.43495 0.44018 0.44275 0.45252 0.45683 0.46885 0.48317 0.49291 0.49662 0.50089 0.50593 0.51148 0.51508 0.53031 0.54434 0.54966 0.56384 0.58239 0.58691 0.59405 0.60221 0.60856 0.61589 0.62416 0.63245 0.63471 0.64485 0.66510 0.67346 0.68169 0.68493 0.68900 0.69844 0.70018 0.70067 0.71584 0.72006 0.73055 0.74275 0.77931 0.78733 0.79238 0.81290 0.82485 0.83737 0.85115 0.85825 0.86927 0.88833 0.90126 0.92336 0.93515 0.94216 0.95185 0.96386 0.97643 0.99134 0.99344 1.01887 1.03125 1.03945 1.07679 1.08550 1.09686 1.12322 1.13557 1.14911 1.17004 1.18185 1.21311 1.22359 1.24166 1.30882 1.31860 1.33827 1.36942 1.43161 1.44520 1.45233 1.51298 5.12336 5.12786 5.22262 5.85101 5.86798 5.87361 5.88852 5.90074 5.90469 5.90703 5.90885 5.91538 7.44714 8.10337 8.79820 8.80739 8.84957 22.24240 22.27217 22.33804 22.42892 22.49758 22.50354 22.53016 22.55619 22.55821 22.58832 22.62569 22.64376 22.65370 22.66340 22.67539 22.75358 22.76559 31.48005 31.49340 31.53368 191.71018 217.69881 217.70883 217.75442 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Br Cl Cl Cl S N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.038926 -0.045055 -0.043878 -0.058381 0.268423 -0.445516 -0.061024 -0.002543 0.554952 -0.871077 0.616317 0.371938 -0.351366 -0.371589 -0.429224 -0.225867 -0.342650 -0.350900 -0.207063 -0.207265 -0.121996 -0.196052 -0.100581 -0.262122 -0.219729 0.307709 0.276690 0.317279 0.267181 0.238923 0.353796 0.254644 0.255966 0.261497 0.265004 0.264631 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 Cl Cl Cl S N N N C C C C C C C C C C C C C C C C C 0.038926 -0.045055 -0.043878 -0.058381 0.268423 -0.128236 -0.061024 -0.002543 0.554952 -0.286679 0.616317 0.371938 -0.084185 -0.132666 -0.429224 0.127929 -0.342650 -0.350900 0.047581 0.048701 -0.121996 0.065445 -0.100581 0.002882 0.044902 0.00000 -8.09511385e-01 -5.96314436e-01 -4.39697057e-01 4.01125900e+02 2.05982264e+01 3.24691664e+02 -1.97070973e+01 -2.07099840e+01 1.62583650e+02 -5.7373 -2.0766 -0.0032 -0.0024 -0.0017 3.2720 9.9502 14.1901 16.8904 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3737 13.6868 16.7987 26.3236 50.4915 57.3421 73.4595 78.1240 92.5294 100.6923 122.5569 129.8824 171.7262 189.1896 210.0494 232.7773 246.7912 255.6014 286.2854 299.1225 309.4447 315.3246 332.1853 360.5965 383.0982 406.4544 408.8291 420.3771 429.5436 445.8359 469.1503 493.4489 512.8899 573.1865 579.9271 610.8548 626.2032 632.4337 643.9976 646.4591 695.7054 711.3565 723.6745 724.3778 735.7831 764.5681 796.3712 800.1196 831.5855 843.8514 876.3982 885.8745 917.1294 926.0669 938.0597 938.5209 956.0784 969.9128 974.6568 1001.0285 1010.3278 1071.7454 1078.3795 1103.0960 1132.5129 1160.6252 1178.6834 1184.7808 1192.1398 1221.2441 1229.1951 1246.3498 1261.5803 1290.7024 1298.4501 1330.3516 1361.1944 1378.7353 1399.6082 1402.0014 1420.1716 1437.4056 1443.5666 1467.4908 1477.5807 1520.2311 1546.6955 1586.2499 1587.7057 1600.1418 1608.2000 3045.0847 3123.2364 3131.4234 3148.4061 3158.1225 3167.4777 3169.9215 3173.1693 3187.2388 3189.0677 3428.0524 10.3446 10.8678 12.6733 5.6632 12.1869 8.5058 6.6645 10.7851 12.4409 13.6436 16.8594 9.7468 11.5987 8.7503 10.5515 6.2304 9.3082 5.3537 9.7734 8.6733 21.2465 6.3049 6.9255 2.4674 8.6631 6.8785 3.0155 5.8577 3.7078 3.2588 10.1193 4.0789 8.6241 4.4055 7.9705 4.7983 6.7634 6.8612 5.8744 7.4136 2.3024 7.9607 4.8829 4.9302 2.2645 4.9188 1.3270 4.4999 1.2911 1.5763 1.7867 6.5039 1.4074 1.3517 4.3530 1.5899 1.3572 7.1954 1.3767 4.3699 6.7600 2.7249 1.8716 1.3658 1.4243 2.1361 1.3827 1.1360 4.1809 3.0862 2.2284 1.2097 1.6637 4.8413 1.2805 2.1749 4.1425 7.2588 2.6889 4.2243 4.9674 2.4001 1.1335 3.7044 2.4709 5.8527 5.3826 6.9520 3.5468 6.2081 5.0853 1.0586 1.1069 1.0903 1.0893 1.0937 1.0892 1.0956 1.0967 1.0971 1.0940 1.0756 0.0005 0.0012 0.0021 0.0023 0.0183 0.0165 0.0212 0.0388 0.0628 0.0815 0.1492 0.0969 0.2015 0.1845 0.2743 0.1989 0.3340 0.2061 0.4719 0.4572 1.1987 0.3694 0.4503 0.1890 0.7491 0.6695 0.2970 0.6099 0.4031 0.3816 1.3123 0.5852 1.3366 0.8528 1.5794 1.0549 1.5626 1.6169 1.4354 1.8254 0.6566 2.3734 1.5067 1.5242 0.7223 1.6941 0.4959 1.6973 0.5260 0.6614 0.8086 3.0072 0.6975 0.6830 2.2568 0.8251 0.7309 3.9881 0.7705 2.5800 4.0656 1.8441 1.2823 0.9792 1.0763 1.6954 1.1318 0.9395 3.5009 2.7120 1.9838 1.1072 1.5601 4.7519 1.2720 2.2679 4.5222 8.1297 3.1034 4.8922 5.9028 2.9218 1.3917 4.7002 3.1784 7.9694 7.5867 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