Gaussian 09 GINC-KIMIK2069 CBGUSER 000290137 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 350.9095609999998 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,9,5,6,11,7,8,1,2,4,3/E:(2,3)(4,5)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.1,16.4/rA:31BrBrP4O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6s7;s3;s9;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10056.inp" -scrdir="/scratch/" chk=000290137.chk nprocshared=4 mem=3GB #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 000290137 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 31 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 7 8 4 5 6 9 7 17 18 8 19 20 8 21 22 10 23 24 11 25 26 12 13 14 27 15 28 16 29 16 30 31 2.0087 2.0015 1.492 1.8947 1.8976 1.873 1.5074 1.1135 1.1031 1.5107 1.1058 1.1095 1.5395 1.1179 1.1175 1.5262 1.1077 1.1106 1.5095 1.111 1.1163 1.403 1.4031 1.3973 1.0887 1.3975 1.0874 1.3986 1.089 1.3985 1.0888 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 7 7 17 3 3 3 8 8 19 1 1 1 5 5 8 2 2 2 6 6 7 3 3 3 10 10 23 9 9 9 11 11 25 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 5 6 9 6 9 9 7 17 18 17 18 18 8 19 20 19 20 20 5 8 21 8 21 21 6 7 22 7 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 13 13 14 27 27 15 28 28 16 29 29 16 30 30 15 31 31 116.699 116.7867 115.3801 95.2888 104.9282 105.2294 105.4912 108.7188 112.1687 111.0113 114.5612 104.8734 106.0149 111.0037 109.4114 111.5729 113.8796 105.0353 111.2941 107.8679 101.943 112.1543 111.1712 111.9196 111.1716 107.2284 102.4033 112.8304 110.9437 111.7212 109.2488 111.3503 109.5622 111.3238 110.0673 105.221 109.8742 111.6829 111.0717 109.3973 109.5327 105.1698 120.1293 120.2596 119.6099 120.0815 120.0269 119.8915 120.0736 120.1101 119.8164 120.228 119.8218 119.9502 120.2295 119.8404 119.9301 119.7773 120.1059 120.1168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 6 6 6 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 1 1 1 5 5 5 21 21 21 3 3 3 23 23 23 24 24 24 9 9 25 25 26 26 10 10 13 13 10 10 12 12 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30 30 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 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 16 16 16 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 10 23 24 10 23 24 10 23 24 1 8 21 1 8 21 1 8 21 2 7 22 2 7 22 2 7 22 2 6 22 2 6 22 2 6 22 11 25 26 11 25 26 11 25 26 12 13 12 13 12 13 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 31 137.2046 18.0766 -97.4365 13.62 -105.508 138.9788 -93.6996 147.1724 31.6592 -120.3567 118.3139 2.8517 3.1613 -118.168 126.3697 110.2186 -11.1107 -126.573 -51.0294 -174.3999 69.6202 179.0927 55.7223 -60.2577 79.2207 -44.1498 -160.1298 93.7383 -27.2093 -153.3613 -148.6682 90.3842 -35.7678 -30.1227 -151.0703 82.7778 100.9564 -19.5522 -145.7859 -138.0813 101.4102 -24.8236 -19.3887 -139.8973 93.869 146.4867 -90.7742 35.042 -90.6094 32.1297 157.9459 35.1351 157.8742 -76.3096 174.5867 -63.828 53.2359 -62.0271 59.5582 176.6221 54.2461 175.8315 -67.1047 -92.7197 86.8856 144.3383 -36.0564 29.5491 -150.8456 179.7888 -0.3066 0.1809 -179.9144 -179.7777 0.2115 -0.1704 179.8189 -0.0853 179.8565 -179.9901 -0.0483 0.0642 -179.9003 -179.9251 0.1104 -0.0219 179.9248 -179.9636 -0.0169 0.0324 -179.9143 179.9969 0.0503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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= 8256 NPrTT= 39690 LenC2= 7550 LenP2D= 24230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T EigKep= 1.05D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00260 0.00402 0.00539 0.00737 0.01482 0.01845 0.02054 0.02074 0.02084 0.02094 0.02105 0.02109 0.02116 0.02117 0.02120 0.03673 0.04057 0.04292 0.04357 0.04728 0.04797 0.05041 0.05268 0.05535 0.05610 0.05898 0.06380 0.06773 0.07239 0.07397 0.07863 0.08019 0.09069 0.09428 0.09487 0.09973 0.11929 0.12228 0.12683 0.12951 0.13894 0.14720 0.15340 0.15999 0.16000 0.16000 0.16001 0.16011 0.19290 0.19985 0.20054 0.21098 0.21511 0.21749 0.22002 0.22006 0.22318 0.23507 0.24977 0.27591 0.29900 0.30202 0.31617 0.31757 0.31810 0.31961 0.32220 0.32470 0.32500 0.32553 0.32827 0.33032 0.33383 0.33891 0.34938 0.34957 0.35006 0.35092 0.35370 0.41637 0.41674 0.45299 0.45736 0.45917 0.47409 0.52254 RFO step: Lambda=-4.87292355D-08. 1 2 0.00119234 0.00000075 0.00000043 0.00000012 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 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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.91312 3.88860 3.05246 3.61394 3.61901 3.57227 2.89946 2.08822 2.07827 2.90213 2.08748 2.07767 2.91462 2.07688 2.07661 2.93307 2.08739 2.08980 2.87790 2.09320 2.09009 2.68108 2.68102 2.67065 2.07344 2.67030 2.07459 2.67265 2.07102 2.67279 2.07107 2.07062 2.03306 2.03873 1.96378 1.63508 1.89132 1.87082 1.86086 1.85400 1.94841 1.92163 1.97054 1.90464 1.85295 1.90755 1.90782 1.91140 1.97538 1.90735 1.92020 1.84906 1.78814 1.92726 1.99404 1.97413 1.92118 1.84348 1.79886 1.92770 1.99267 1.96938 1.93858 1.89523 1.86337 1.95948 1.91692 1.88703 1.93899 1.91157 1.88947 1.92093 1.93142 1.86988 2.10334 2.11017 2.06926 2.10807 2.08355 2.09153 2.10932 2.08524 2.08861 2.09707 2.09190 2.09420 2.09596 2.09275 2.09446 2.08667 2.09829 2.09821 2.30243 0.25318 -1.82120 0.16470 -1.88455 2.32425 -1.74602 2.48792 0.41353 -1.92822 2.29489 0.20809 0.20502 -1.85506 2.34133 2.13381 0.07373 -2.01307 -0.89360 -3.05645 1.19591 3.11606 0.95321 -1.07762 1.37083 -0.79202 -2.82284 1.53351 -0.50140 -2.75002 -2.74569 1.50258 -0.74603 -0.61226 -2.64717 1.38740 1.49727 -0.53168 -2.77297 -2.72839 1.52585 -0.71545 -0.59558 -2.62453 1.41736 2.82313 -1.38328 0.87063 -1.38143 0.69536 2.94926 0.87792 2.95470 -1.07459 3.00610 -1.15134 0.88196 -1.15129 0.97445 3.00775 0.94881 3.07456 -1.17533 -1.59884 1.51140 2.56406 -0.60888 0.50063 -2.67232 3.10759 -0.04236 -0.00337 3.12986 -3.10818 0.04112 0.00266 -3.13123 0.00092 3.13629 -3.13228 0.00310 0.00050 -3.13624 3.13438 -0.00236 0.00230 3.13814 -3.13307 0.00277 -0.00300 -3.13884 3.13374 -0.00211 -0.00003 0.00000 0.00013 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00001 0.00021 0.00000 0.00010 0.00004 0.00001 -0.00002 -0.00001 -0.00001 -0.00006 0.00002 0.00012 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00004 -0.00001 0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00009 0.00020 0.00014 0.00004 -0.00030 -0.00024 0.00002 0.00014 -0.00023 0.00000 -0.00001 0.00009 -0.00005 -0.00004 -0.00003 0.00018 -0.00009 0.00004 0.00017 -0.00004 0.00011 -0.00002 -0.00004 -0.00016 -0.00008 0.00002 0.00002 0.00007 0.00009 -0.00012 0.00014 -0.00014 -0.00005 0.00001 -0.00005 0.00009 -0.00007 0.00006 0.00000 0.00004 -0.00005 0.00002 -0.00003 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00028 0.00020 0.00013 -0.00002 -0.00010 -0.00017 0.00027 0.00019 0.00013 -0.00023 -0.00038 -0.00039 -0.00002 -0.00017 -0.00018 -0.00036 -0.00052 -0.00052 -0.00035 -0.00036 -0.00037 -0.00033 -0.00034 -0.00035 -0.00017 -0.00018 -0.00019 0.00012 0.00008 0.00034 0.00030 0.00026 0.00052 0.00040 0.00036 0.00063 0.00007 0.00005 0.00009 0.00008 0.00007 0.00011 0.00019 0.00018 0.00022 -0.00019 -0.00024 -0.00017 -0.00002 -0.00007 0.00000 -0.00021 -0.00027 -0.00019 0.00029 0.00034 0.00040 0.00022 0.00026 0.00032 0.00031 0.00035 0.00041 0.00084 0.00084 0.00078 0.00078 0.00076 0.00077 0.00000 -0.00003 -0.00001 -0.00003 0.00001 0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00002 0.00005 0.00000 0.00004 -0.00002 -0.00005 0.00001 -0.00007 -0.00001 -0.00015 -0.00001 0.00008 0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00003 -0.00007 0.00003 -0.00003 -0.00002 0.00002 0.00000 -0.00003 -0.00004 0.00000 0.00007 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00006 -0.00003 0.00003 0.00001 -0.00012 0.00004 -0.00004 0.00015 -0.00008 0.00004 0.00003 -0.00008 -0.00007 -0.00009 0.00007 -0.00004 0.00010 0.00002 -0.00007 0.00007 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00001 -0.00002 0.00004 0.00003 -0.00002 0.00008 -0.00006 0.00002 -0.00006 0.00003 -0.00001 0.00000 -0.00004 0.00008 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0.00069 0.00055 0.00047 0.00074 -0.00018 -0.00021 -0.00020 -0.00033 -0.00037 -0.00035 -0.00014 -0.00018 -0.00016 0.00005 0.00001 0.00008 0.00017 0.00014 0.00021 -0.00003 -0.00006 0.00001 0.00033 0.00033 0.00031 0.00021 0.00021 0.00020 0.00020 0.00020 0.00019 0.00225 0.00214 0.00221 0.00210 0.00225 0.00214 -0.00009 -0.00012 0.00002 -0.00001 0.00009 0.00005 -0.00001 -0.00006 0.00003 -0.00003 0.00006 0.00000 -0.00004 0.00000 0.00001 0.00005 -0.00008 -0.00001 -0.00002 0.00005 0.00008 0.00001 0.00005 -0.00002 3.91280 3.88858 3.05274 3.61396 3.61914 3.57233 2.89946 2.08818 2.07829 2.90205 2.08745 2.07767 2.91473 2.07691 2.07663 2.93303 2.08738 2.08980 2.87793 2.09317 2.09011 2.68109 2.68100 2.67063 2.07344 2.67032 2.07457 2.67266 2.07102 2.67276 2.07107 2.07062 2.03320 2.03891 1.96394 1.63513 1.89091 1.87062 1.86083 1.85429 1.94810 1.92167 1.97056 1.90465 1.85282 1.90742 1.90785 1.91154 1.97539 1.90741 1.92030 1.84908 1.78825 1.92723 1.99401 1.97398 1.92110 1.84352 1.79885 1.92776 1.99274 1.96930 1.93875 1.89507 1.86340 1.95943 1.91689 1.88707 1.93895 1.91162 1.88948 1.92092 1.93144 1.86983 2.10328 2.11024 2.06926 2.10808 2.08355 2.09152 2.10932 2.08522 2.08863 2.09707 2.09190 2.09419 2.09598 2.09275 2.09445 2.08666 2.09830 2.09821 2.30258 0.25316 -1.82124 0.16455 -1.88487 2.32391 -1.74590 2.48786 0.41346 -1.92829 2.29479 0.20797 0.20522 -1.85488 2.34149 2.13355 0.07345 -2.01337 -0.89434 -3.05713 1.19525 3.11535 0.95255 -1.07825 1.37029 -0.79250 -2.82331 1.53366 -0.50132 -2.74968 -2.74519 1.50300 -0.74535 -0.61171 -2.64670 1.38813 1.49710 -0.53189 -2.77317 -2.72872 1.52548 -0.71580 -0.59572 -2.62470 1.41720 2.82318 -1.38326 0.87071 -1.38125 0.69549 2.94946 0.87789 2.95463 -1.07458 3.00643 -1.15101 0.88227 -1.15108 0.97467 3.00795 0.94901 3.07476 -1.17515 -1.59660 1.51353 2.56627 -0.60679 0.50288 -2.67018 3.10751 -0.04248 -0.00335 3.12985 -3.10808 0.04116 0.00265 -3.13129 0.00094 3.13627 -3.13222 0.00310 0.00046 -3.13624 3.13439 -0.00232 0.00222 3.13814 -3.13310 0.00282 -0.00291 -3.13883 3.13379 -0.00213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000012 0.004623 0.001192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.010198e-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 3 3 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 7 8 4 5 6 9 7 17 18 8 19 20 8 21 22 10 23 24 11 25 26 12 13 14 27 15 28 16 29 16 30 31 2.0707 2.0578 1.6153 1.9124 1.9151 1.8904 1.5343 1.105 1.0998 1.5357 1.1046 1.0995 1.5424 1.099 1.0989 1.5521 1.1046 1.1059 1.5229 1.1077 1.106 1.4188 1.4187 1.4132 1.0972 1.4131 1.0978 1.4143 1.0959 1.4144 1.096 1.0957 -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 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 4 4 4 5 5 6 3 3 3 7 7 17 3 3 3 8 8 19 1 1 1 5 5 8 2 2 2 6 6 7 3 3 3 10 10 23 9 9 9 11 11 25 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 5 6 9 6 9 9 7 17 18 17 18 18 8 19 20 19 20 20 5 8 21 8 21 21 6 7 22 7 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 13 13 14 27 27 15 28 28 16 29 29 16 30 30 15 31 31 116.4857 116.8108 112.5163 93.6831 108.3647 107.1898 106.6193 106.2264 111.6356 110.1011 112.9038 109.1278 106.166 109.2947 109.3099 109.5151 113.1812 109.2828 110.0191 105.9431 102.4526 110.4239 114.2503 113.1095 110.0752 105.6236 103.0671 110.4493 114.1714 112.8372 111.0723 108.5884 106.7632 112.2701 109.8312 108.1191 111.0961 109.5248 108.2589 110.0613 110.6621 107.1361 120.5123 120.9039 118.5601 120.7837 119.3789 119.8357 120.8549 119.4753 119.6683 120.1533 119.8569 119.9888 120.0899 119.9058 120.0037 119.5576 120.2233 120.2183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 6 6 6 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 1 1 1 5 5 5 21 21 21 3 3 3 23 23 23 24 24 24 9 9 25 25 26 26 10 10 13 13 10 10 12 12 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 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 16 16 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 10 23 24 10 23 24 10 23 24 1 8 21 1 8 21 1 8 21 2 7 22 2 7 22 2 7 22 2 6 22 2 6 22 2 6 22 11 25 26 11 25 26 11 25 26 12 13 12 13 12 13 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 15 31 15 31 14 31 14 131.9197 14.5064 -104.3472 9.4364 -107.9769 133.1696 -100.0396 142.5471 23.6936 -110.4789 131.4874 11.9226 11.7469 -106.2868 134.1483 122.2581 4.2244 -115.3404 -51.1995 -175.1219 68.5203 178.5372 54.6148 -61.7429 78.543 -45.3793 -161.7371 87.8635 -28.7283 -157.5643 -157.3167 86.0915 -42.7446 -35.0801 -151.6719 79.492 85.7875 -30.4629 -158.8797 -156.3251 87.4245 -40.9923 -34.1239 -150.3743 81.2089 161.7533 -79.2559 49.8832 -79.1499 39.8409 168.98 50.3008 169.2917 -61.5692 172.2369 -65.9668 50.5325 -65.9642 55.8321 172.3314 54.3628 176.1591 -67.3416 -91.607 86.5966 146.9101 -34.8864 28.684 -153.1125 178.052 -2.427 -0.193 179.3279 -178.0853 2.3559 0.1526 -179.4062 0.0525 179.6964 -179.4663 0.1776 0.0287 -179.6933 179.5866 -0.1354 0.1316 179.8023 -179.5118 0.1589 -0.1718 -179.8425 179.5499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 350.9095609999998 AuxInfo=1/0/N:16,14,15,12,13,10,9,5,6,11,7,8,1,2,4,3/E:(2,3)(4,5)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.1,16.4/rA:31BrBrP4O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6s7;s3;s9;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.578168 0.000000 3.847809 3.963068 0.000000 5.297723 4.507501 1.491990 0.000000 2.916564 3.599261 1.894674 2.890681 0.000000 3.631006 2.910695 1.897642 2.894652 2.802437 0.000000 2.008733 2.863838 2.718002 3.941454 1.507365 2.541070 0.000000 2.881479 2.001515 2.732192 3.841621 2.528357 1.510652 1.539543 0.000000 3.818643 5.549530 1.872957 2.851230 2.987655 2.996043 3.667640 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0.50205 0.13592 0.50275 0.14416 0.50337 0.21764 0.50428 0.20991 0.51225 0.27077 0.50534 0.23953 0.51921 0.23465 0.52075 0.24504 0.51938 0.25038 0.51965 0.25117 0.51946 0.24699 -1.2727 3.0688 -0.0421 3.3225 -121.8309 -136.6843 -116.5999 4.2300 0.2603 -3.7679 3.2075 -11.6459 8.4384 4.2300 0.2603 -3.7679 -326.1350 -19.9674 -0.3594 -129.9780 -0.6408 36.9321 -75.6935 -21.3006 -14.4962 11.6457 -7926.2601 -1532.9822 -686.7391 -219.4865 108.1062 -94.2982 -55.1404 111.1111 -61.2570 -1611.9739 -1459.0570 -347.7587 -72.2285 12.2132 -45.7780 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 0 350.9095609999998 AuxInfo=1/0/N:16,14,15,12,13,10,9,5,6,11,7,8,1,2,4,3/E:(2,3)(4,5)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.1,16.4/rA:31BrBrP4O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6s7;s3;s9;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.742405 0.000000 3.829210 3.781356 0.000000 5.406214 4.173139 1.615290 0.000000 2.969412 3.442265 1.912415 3.003634 0.000000 3.460795 2.960128 1.915100 3.011202 2.792038 0.000000 2.070733 2.884913 2.773077 4.065326 1.534328 2.528332 0.000000 2.901956 2.057757 2.768364 3.895452 2.526783 1.535742 1.542351 0.000000 3.960274 5.538221 1.890362 2.919121 3.083635 3.062828 3.870894 4.086366 0.000000 5.243611 6.361515 2.844709 3.319970 4.467206 3.671356 5.169321 5.021630 1.552112 0.000000 6.016277 7.813561 4.221967 4.708243 5.616602 5.060243 6.326682 6.338151 2.535726 1.522917 0.000000 7.058740 8.737548 5.005580 5.185504 6.318374 6.169506 7.257553 7.411760 3.397198 2.554644 1.418764 0.000000 6.066075 8.452405 5.096399 5.849658 6.338794 5.555472 6.784122 6.762477 3.356627 2.559584 1.418736 2.439327 0.000000 7.987561 10.074592 6.337299 6.584554 7.523475 7.446745 8.423053 8.652099 4.620895 3.857263 2.462222 1.413247 2.820517 0.000000 7.124294 9.828030 6.409786 7.120623 7.541174 6.945757 8.018380 8.102002 4.591665 3.860927 2.462907 2.821927 1.413064 2.444234 0.000000 8.019940 10.569940 6.945899 7.439231 8.071326 7.785949 8.765387 8.960748 5.115989 4.372299 2.849801 2.450624 2.449745 1.414307 1.414378 0.000000 3.932943 3.193657 2.461602 2.983072 1.105036 3.394889 2.177308 2.995909 3.911658 5.184290 6.397629 6.974557 7.249256 8.221361 8.456563 8.894068 0.000000 2.953164 4.506294 2.533330 3.619246 1.099774 3.650894 2.208415 3.456322 3.064846 4.581505 5.489845 6.063927 6.175322 7.150143 7.245676 7.684300 1.796400 0.000000 3.217426 3.914495 2.507169 3.769471 3.408737 1.104647 3.001432 2.170752 2.941353 3.406148 4.615808 5.871103 4.854548 7.045071 6.221854 7.198703 4.217843 4.049645 0.000000 4.528902 2.945796 2.503785 3.044873 3.639323 1.099455 3.454899 2.212829 3.740649 3.987137 5.443397 6.524183 6.000843 7.843686 7.413305 8.234368 4.017304 4.575461 1.797550 0.000000 2.545053 2.963139 3.764499 4.896336 2.224238 3.500334 1.099037 2.217510 4.912470 6.250934 7.386848 8.274860 7.830609 9.418604 9.030491 9.763509 2.479775 2.736113 4.006485 4.317982 0.000000 2.971715 2.542528 3.764797 4.932023 3.496179 2.224440 2.214055 1.098897 4.855889 5.706886 6.945465 8.121713 7.178251 9.303884 8.491377 9.471834 4.003514 4.314823 2.461320 2.750637 2.614133 0.000000 3.175984 5.676059 2.474840 3.823797 3.206821 3.104824 3.626129 3.931714 1.104598 2.220058 2.867977 3.913071 3.220065 4.941964 4.413160 5.152556 4.216080 3.083751 2.684720 3.963049 4.648791 4.513742 0.000000 4.410350 6.137155 2.449959 3.191798 3.240717 3.981228 4.310984 4.822218 1.105874 2.190117 2.739769 3.157556 3.699825 4.301763 4.715682 4.968225 3.954134 2.907510 3.977973 4.675233 5.246666 5.662759 1.789658 0.000000 5.209695 6.125572 3.077618 3.655288 4.768390 3.283026 5.179171 4.736611 2.187503 1.107672 2.168756 3.404235 2.722408 4.590616 4.109728 4.876162 5.518904 5.060696 2.838692 3.450930 6.277516 5.271246 2.532991 3.101243 0.000000 5.987054 6.378977 2.916689 2.807293 4.678642 3.978411 5.565319 5.358117 2.169809 1.106030 2.175149 2.698342 3.432116 4.094402 4.612326 4.880130 5.188612 4.880769 3.979788 4.083324 6.614837 6.153622 3.105788 2.552211 1.781063 0.000000 7.340148 8.535879 4.814633 4.687253 6.142417 6.201647 7.249853 7.426691 3.489715 2.753770 2.178107 1.097217 3.434300 2.178092 3.919109 3.443230 6.644852 5.921291 6.096884 6.487404 8.235096 8.244045 4.248739 3.091127 3.719707 2.479139 0.000000 5.539554 8.009688 4.982669 5.919068 6.180535 5.065416 6.382401 6.227827 3.420294 2.763848 2.179629 3.435530 1.097823 3.918309 2.176621 3.442021 7.149960 6.123290 4.215947 5.516895 7.422143 6.502309 3.042501 4.022571 2.532189 3.764046 4.343038 0.000000 8.866174 10.835983 7.066633 7.151776 8.201628 8.322660 9.215191 9.510204 5.436191 4.730701 3.451819 2.177262 3.916430 1.095937 3.438719 2.179635 8.815202 7.776278 8.001772 8.699206 10.180692 10.219912 5.846228 4.966387 5.535440 4.790795 2.504727 5.014211 0.000000 7.443320 10.425252 7.181673 8.013098 8.230083 7.512690 8.548740 8.605166 5.391673 4.735894 3.452623 3.917867 2.177645 3.438835 1.095963 2.179880 9.201980 7.931522 6.678569 7.999781 9.534405 8.872925 5.037595 5.594529 4.816670 5.565083 5.015035 2.502887 4.346588 0.000000 8.915177 11.642248 8.017107 8.510253 9.077869 8.855162 9.763574 10.002935 6.172219 5.468001 3.945525 3.444324 3.443617 2.181978 2.181987 1.095727 9.905818 8.631944 8.239162 9.317029 10.739980 10.488104 6.158657 5.968452 5.952405 5.955991 4.348839 4.347441 2.513650 2.513897 0.000000 0.4738191 0.1270715 0.1074002 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= 197 197 197 197 197 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 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= 8256 NPrTT= 39690 LenC2= 7503 LenP2D= 23961. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T EigKep= 1.14D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -908.216482000167 -907.694346634833 0.522135365334 -908.301732015765 -0.607385380932 -908.595501396739 -0.293769380974 -908.638067856654 -0.042566459915 -908.656970567087 -0.018902710432 -908.657624696706 -0.000654129619 -908.657819486846 -0.000194790140 -908.657838947237 -0.000019460391 -908.657842885994 -0.000003938757 -908.657843406393 -0.000000520399 -908.657843439483 -0.000000033091 -908.657843445479 -0.000000005996 -908.657843445968 -0.000000000489 -908.657843446018 -0.000000000049 -908.657843445996 0.000000000021 -908.657843446 16 8.877924098318e+02 -4.371143004445e+03 1.448993552664e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216262. IVT= 141012 IEndB= 141012 NGot= 402653184 MDV= 200497123 LenX= 200497123 LenY= 200456682 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.00730280e-01 1.20736793e+00 -1.65766379e-02 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 15 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009521797 0.012347623 0.000003812 0.013338878 -0.008845883 -0.000525744 -0.001763163 0.115514406 0.001729927 -0.001832215 -0.123942750 0.005364041 0.000707674 -0.013220707 0.010381042 -0.009654716 -0.010113413 -0.010723283 0.026648500 0.008429688 0.010130229 0.004293420 0.025230714 -0.014342187 -0.001987793 0.003892943 0.005806256 -0.007934966 -0.012399276 -0.009098881 0.007688153 -0.005874014 -0.005369504 0.000887890 -0.003617051 0.002989180 0.001312923 0.002399194 -0.001352780 -0.006817772 -0.004773098 0.007473021 -0.002774703 0.009730441 -0.004941984 -0.009272218 0.003470878 0.001559609 -0.001807185 0.000718212 -0.006570218 -0.001932093 0.002335899 -0.004272023 -0.000568647 0.002200084 0.004508179 0.000302619 0.001835907 0.006473798 -0.008867497 -0.001419778 -0.007375756 0.000659997 -0.007202438 0.009004735 0.004620325 -0.002612722 -0.001950291 0.002848379 -0.003454108 -0.001874088 0.002099135 0.001990246 0.002339928 0.002845241 0.006128476 0.002315995 0.002086371 -0.004868487 0.001664997 0.004441572 0.002365157 -0.004538384 -0.003229722 -0.002223175 0.002849383 -0.001734485 0.004089654 -0.002355143 -0.005082106 0.001887376 0.000696134 0.123942750 0.018874230 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -908.681572872333 -908.681582071797 -0.000009199463 -908.681581612485 0.000000459311 -908.681582141119 -0.000000528633 -908.681582150565 -0.000000009446 -908.681582152163 -0.000000001598 -908.681582152435 -0.000000000272 -908.681582152423 0.000000000012 -908.681582152 8 8.869582436095e+02 -4.334512385417e+03 1.431248340031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216262. IVT= 141012 IEndB= 141012 NGot= 402653184 MDV= 200497123 LenX= 200497123 LenY= 200456682 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21565 0.76646 1.25064 1.04275 1.35427 0.45729 0.29155 0.55434 0.02753 0.01867 0.03085 1.21637 0.76663 1.12126 1.16640 1.35616 0.34916 0.37192 0.54701 0.02333 0.02419 0.02891 0.74224 1.22730 0.95438 1.02677 0.99051 0.45840 1.83133 1.83150 1.82979 0.16497 0.16412 0.16581 0.58728 0.59242 0.56309 0.34614 0.07502 0.36082 1.13272 0.85908 0.96123 1.02288 1.21146 0.91072 1.18544 0.51385 0.34638 0.50922 1.17423 0.81418 0.70559 0.77729 0.89682 0.89199 0.90634 0.19564 0.17829 0.16723 1.17423 0.81419 0.70520 0.76945 0.85962 0.92613 0.90920 0.11550 0.23194 0.18554 1.17463 0.81397 0.73320 0.73285 0.87646 0.73956 0.88662 0.27424 0.10242 0.09748 1.17460 0.81398 0.73020 0.74077 0.79507 0.81943 0.89591 0.10719 0.23874 0.13910 1.17429 0.81417 0.71048 0.77814 0.84542 0.91660 0.91361 0.13809 0.22634 0.23208 1.17425 0.81416 0.71858 0.70882 0.85203 0.93244 0.89298 0.06608 0.20513 0.15359 1.17442 0.81397 0.75646 0.39592 0.88248 0.86908 0.82055 -0.12930 -0.11855 0.03506 1.17440 0.81405 0.75196 0.55617 0.89986 0.88747 0.82272 0.07888 0.22277 0.20389 1.17439 0.81405 0.75160 0.55152 0.90594 0.87232 0.83268 0.12503 0.13987 0.23346 1.17442 0.81415 0.75615 0.52023 0.90389 0.87358 0.82413 0.07271 0.08305 0.20136 1.17442 0.81415 0.75594 0.51992 0.89682 0.88455 0.82082 0.02184 0.17408 0.16468 1.17442 0.81418 0.75507 0.53416 0.91667 0.86819 0.81741 0.15020 0.06690 0.14387 0.49928 0.17978 0.50381 0.20206 0.50387 0.21703 0.50161 0.17818 0.50871 0.13458 0.50915 0.14047 0.50556 0.22287 0.50599 0.20520 0.51304 0.27289 0.50778 0.23410 0.51539 0.24367 0.51628 0.25648 0.51593 0.25746 0.51612 0.25850 0.51577 0.25485 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 P O C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.009995 0.028662 1.088102 -0.652992 -0.707596 -0.690989 -0.431415 -0.454996 -0.749222 -0.518059 0.499902 -0.412156 -0.400869 -0.223673 -0.227221 -0.241072 0.320942 0.294129 0.279097 0.320211 0.356712 0.350380 0.271567 0.288815 0.214069 0.258119 0.240941 0.227236 0.226609 0.225380 0.229379 0.00000 -3.85253044e-01 1.47403058e+00 -2.92300009e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9792 3.7466 -0.0743 3.8732 -118.9968 -137.6360 -116.7452 6.4553 -0.5788 -3.8251 5.4625 -13.1767 7.7142 6.4553 -0.5788 -3.8251 -323.3247 -5.6134 -2.8543 -132.8708 16.4582 33.5876 -73.6639 -13.0036 -14.2398 11.1412 -8278.7762 -1614.6397 -596.3365 -93.2033 38.0694 -38.5796 -47.1935 59.9747 -47.4654 -1681.0924 -1506.8031 -349.0182 -87.8012 -2.3954 -12.0889 0 -908.6815822 9.259E-9 2.206E-5 4.0612452,-9.7965467,5.7353015,4.7993464,-0.4303244,-2.8438345 C01 [X(C12H15Br2O1P1)] -0.385253 1.4740306 -0.02923 @ 0.000009337 -0.000027403 0.000006332 -0.000002487 0.000005476 -0.000008421 0.000009412 0.000120628 0.000000435 0.000000025 -0.000131396 -0.000003568 0.000017646 0.000003930 -0.000007285 0.000035223 0.000028927 -0.000031397 -0.000046431 0.000034696 0.000004822 -0.000025289 -0.000033584 0.000008482 -0.000005609 0.000001207 0.000011430 0.000016613 0.000007650 0.000014643 -0.000010791 0.000022390 -0.000016062 -0.000000761 0.000001028 0.000012599 0.000002149 -0.000010279 -0.000010704 0.000009487 -0.000002149 0.000002170 -0.000007718 -0.000004213 0.000012440 -0.000001304 0.000003707 -0.000008914 0.000000168 0.000008429 0.000013624 -0.000011480 -0.000007448 -0.000000415 0.000001598 -0.000006586 0.000006099 -0.000006210 -0.000003628 0.000001044 0.000010853 -0.000004856 0.000001752 0.000006938 0.000005136 -0.000000229 0.000002072 -0.000002361 0.000000707 -0.000003307 0.000001244 0.000000585 -0.000001972 0.000002569 0.000003572 0.000003005 -0.000007323 -0.000016367 -0.000001094 0.000000057 -0.000003101 -0.000002464 -0.000002638 0.000006755 0.000000328 -0.000000716 -0.000003301 -0.000000404 -0.000001016 0.000002540 0.000002465 -0.000001477 -0.000000267 350.9095609999998 AuxInfo=1/0/N:16,14,15,12,13,10,9,5,6,11,7,8,1,2,4,3/E:(2,3)(4,5)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.1,16.4/rA:31BrBrP4O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6s7;s3;s9;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000290137 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H15Br2OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.9095609999998 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,9,5,6,11,7,8,1,2,4,3/E:(2,3)(4,5)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.1,16.4/rA:31BrBrP4O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6s7;s3;s9;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10648.inp" -scrdir="/scratch/" chk=000290137-Freq.chk nprocshared=4 mem=3GB #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 000290137 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 31 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000303 0.000084 0.078131 0.031051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.653216e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1107.6242150787 200 446 200 62 62 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 0 350.9095609999998 AuxInfo=1/0/N:16,14,15,12,13,10,9,5,6,11,7,8,1,2,4,3/E:(2,3)(4,5)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.1,16.4/rA:31BrBrP4O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6s7;s3;s9;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.742406 0.000000 3.829209 3.781355 0.000000 5.406214 4.173139 1.615290 0.000000 2.969413 3.442265 1.912415 3.003634 0.000000 3.460795 2.960128 1.915099 3.011202 2.792038 0.000000 2.070733 2.884913 2.773077 4.065326 1.534328 2.528332 0.000000 2.901956 2.057758 2.768363 3.895452 2.526783 1.535742 1.542352 0.000000 3.960273 5.538222 1.890362 2.919122 3.083636 3.062828 3.870894 4.086366 0.000000 5.243611 6.361515 2.844709 3.319970 4.467207 3.671356 5.169321 5.021630 1.552113 0.000000 6.016277 7.813561 4.221968 4.708243 5.616603 5.060243 6.326682 6.338151 2.535726 1.522917 0.000000 7.058740 8.737548 5.005580 5.185504 6.318374 6.169506 7.257553 7.411759 3.397198 2.554643 1.418764 0.000000 6.066075 8.452405 5.096400 5.849658 6.338795 5.555471 6.784122 6.762476 3.356627 2.559584 1.418736 2.439327 0.000000 7.987561 10.074592 6.337299 6.584554 7.523475 7.446745 8.423053 8.652098 4.620894 3.857262 2.462222 1.413247 2.820517 0.000000 7.124293 9.828030 6.409786 7.120623 7.541174 6.945757 8.018380 8.102002 4.591665 3.860926 2.462907 2.821926 1.413064 2.444234 0.000000 8.019939 10.569940 6.945900 7.439231 8.071326 7.785949 8.765388 8.960748 5.115989 4.372299 2.849801 2.450624 2.449745 1.414308 1.414377 0.000000 3.932943 3.193657 2.461603 2.983072 1.105036 3.394889 2.177308 2.995910 3.911658 5.184290 6.397629 6.974557 7.249256 8.221360 8.456563 8.894069 0.000000 2.953164 4.506295 2.533330 3.619246 1.099774 3.650894 2.208416 3.456322 3.064845 4.581505 5.489845 6.063927 6.175322 7.150143 7.245676 7.684300 1.796400 0.000000 3.217426 3.914495 2.507168 3.769471 3.408738 1.104648 3.001432 2.170752 2.941353 3.406148 4.615808 5.871102 4.854547 7.045070 6.221853 7.198703 4.217843 4.049645 0.000000 4.528902 2.945795 2.503784 3.044873 3.639322 1.099455 3.454899 2.212829 3.740650 3.987138 5.443398 6.524183 6.000843 7.843686 7.413305 8.234368 4.017304 4.575460 1.797550 0.000000 2.545053 2.963140 3.764498 4.896336 2.224238 3.500334 1.099037 2.217510 4.912470 6.250934 7.386848 8.274860 7.830609 9.418604 9.030491 9.763509 2.479774 2.736113 4.006485 4.317982 0.000000 2.971716 2.542528 3.764797 4.932023 3.496179 2.224440 2.214056 1.098897 4.855889 5.706886 6.945465 8.121713 7.178251 9.303884 8.491377 9.471835 4.003514 4.314823 2.461321 2.750636 2.614134 0.000000 3.175983 5.676060 2.474840 3.823798 3.206821 3.104824 3.626130 3.931714 1.104598 2.220058 2.867977 3.913070 3.220064 4.941964 4.413159 5.152556 4.216080 3.083752 2.684720 3.963049 4.648791 4.513743 0.000000 4.410351 6.137155 2.449959 3.191799 3.240718 3.981228 4.310985 4.822219 1.105873 2.190117 2.739769 3.157556 3.699825 4.301762 4.715681 4.968225 3.954135 2.907510 3.977973 4.675233 5.246667 5.662759 1.789659 0.000000 5.209695 6.125572 3.077618 3.655288 4.768390 3.283026 5.179171 4.736611 2.187504 1.107672 2.168756 3.404235 2.722408 4.590615 4.109728 4.876162 5.518904 5.060696 2.838692 3.450931 6.277516 5.271246 2.532991 3.101243 0.000000 5.987054 6.378977 2.916689 2.807294 4.678642 3.978411 5.565320 5.358117 2.169809 1.106030 2.175149 2.698341 3.432116 4.094402 4.612326 4.880130 5.188612 4.880769 3.979788 4.083324 6.614837 6.153622 3.105788 2.552211 1.781063 0.000000 7.340148 8.535880 4.814633 4.687253 6.142418 6.201647 7.249853 7.426691 3.489715 2.753770 2.178108 1.097218 3.434301 2.178091 3.919109 3.443230 6.644853 5.921291 6.096884 6.487404 8.235096 8.244045 4.248740 3.091127 3.719708 2.479139 0.000000 5.539554 8.009688 4.982670 5.919068 6.180535 5.065417 6.382401 6.227828 3.420295 2.763849 2.179629 3.435529 1.097823 3.918309 2.176621 3.442021 7.149960 6.123291 4.215947 5.516896 7.422144 6.502309 3.042501 4.022572 2.532190 3.764047 4.343039 0.000000 8.866173 10.835983 7.066633 7.151776 8.201628 8.322659 9.215191 9.510203 5.436191 4.730701 3.451819 2.177262 3.916430 1.095937 3.438718 2.179635 8.815201 7.776278 8.001771 8.699206 10.180692 10.219911 5.846227 4.966386 5.535440 4.790795 2.504727 5.014211 0.000000 7.443320 10.425252 7.181673 8.013098 8.230084 7.512690 8.548740 8.605166 5.391673 4.735894 3.452622 3.917867 2.177644 3.438835 1.095963 2.179880 9.201980 7.931522 6.678568 7.999782 9.534405 8.872926 5.037594 5.594528 4.816670 5.565082 5.015035 2.502886 4.346588 0.000000 8.915177 11.642248 8.017107 8.510254 9.077870 8.855163 9.763575 10.002935 6.172220 5.468001 3.945525 3.444324 3.443618 2.181978 2.181987 1.095727 9.905818 8.631944 8.239162 9.317030 10.739980 10.488105 6.158657 5.968452 5.952405 5.955991 4.348839 4.347440 2.513650 2.513897 0.000000 C12H15Br2OP 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 0 350.9095609999998 AuxInfo=1/0/N:16,14,15,12,13,10,9,5,6,11,7,8,1,2,4,3/E:(2,3)(4,5)(8,9)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,15.1,16.4/rA:31BrBrP4O1CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6s7;s3;s9;s10;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s7;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4738191 0.1270715 0.1074002 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= 8256 NPrTT= 39690 LenC2= 7503 LenP2D= 23961. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T EigKep= 1.14D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -908.245487742745 -907.322877054870 0.922610687875 -908.163065004763 -0.840187949893 -908.645181362638 -0.482116357875 -908.653585042162 -0.008403679523 -908.680850069746 -0.027265027585 -908.681304821463 -0.000454751716 -908.681460283438 -0.000155461975 -908.681483917520 -0.000023634082 -908.681488847747 -0.000004930227 -908.681489844803 -0.000000997057 -908.681489922856 -0.000000078052 -908.681489931031 -0.000000008175 -908.681489932367 -0.000000001336 -908.681489932481 -0.000000000114 -908.681489932498 -0.000000000017 -908.681489932 16 8.869585603343e+02 -4.334512770230e+03 1.431248504885e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216590. IVT= 141340 IEndB= 141340 NGot= 402653184 MDV= 200496795 LenX= 200496795 LenY= 200456354 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= 20100 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= 402652670 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084607. 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= 20100 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. 95 vectors produced by pass 0 Test12= 8.91D-15 1.04D-09 XBig12= 3.42D+02 7.41D+00. AX will form 95 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.91D-15 1.04D-09 XBig12= 7.61D+01 1.76D+00. 93 vectors produced by pass 2 Test12= 8.91D-15 1.04D-09 XBig12= 4.01D-01 7.51D-02. 93 vectors produced by pass 3 Test12= 8.91D-15 1.04D-09 XBig12= 1.42D-04 1.28D-03. 67 vectors produced by pass 4 Test12= 8.91D-15 1.04D-09 XBig12= 2.29D-08 1.95D-05. 7 vectors produced by pass 5 Test12= 8.91D-15 1.04D-09 XBig12= 1.87D-12 1.20D-07. 2 vectors produced by pass 6 Test12= 8.91D-15 1.04D-09 XBig12= 7.21D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 450 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.691 -33.299 182.092 -7.091 -19.598 131.810 373.631 -86.556 376.252 -14.084 -69.021 244.461 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1903.600S 2018-04-12T16:34:47.000+02:00 -76.43370 -18.71384 -10.00206 -9.99936 -9.93723 -9.93602 -9.92432 -9.92137 -9.91639 -9.91098 -9.91033 -9.90973 -9.90946 -9.90835 -6.40935 -4.62563 -4.62492 -4.62439 -0.85613 -0.81850 -0.78339 -0.75730 -0.73235 -0.71831 -0.69053 -0.67776 -0.67380 -0.63791 -0.58987 -0.55017 -0.54112 -0.52827 -0.51408 -0.47191 -0.46268 -0.45441 -0.43372 -0.42152 -0.41491 -0.39631 -0.38978 -0.37837 -0.37777 -0.37651 -0.37464 -0.36674 -0.34207 -0.33876 -0.32706 -0.32340 -0.31798 -0.30791 -0.29989 -0.29687 -0.27110 -0.26809 -0.26173 -0.25944 -0.23002 -0.22533 -0.20684 -0.20168 -0.10699 -0.05999 -0.04279 -0.04243 -0.00182 0.01124 0.01600 0.02813 0.03525 0.03629 0.03811 0.04387 0.05206 0.05546 0.07668 0.08468 0.08988 0.09760 0.10358 0.11173 0.12599 0.12779 0.13635 0.14489 0.15019 0.15197 0.16203 0.16878 0.17144 0.18187 0.18514 0.19215 0.19634 0.21211 0.21633 0.22171 0.23020 0.24700 0.25233 0.25948 0.26429 0.27478 0.28208 0.29254 0.29649 0.31431 0.31891 0.32142 0.33385 0.33940 0.34740 0.35116 0.35864 0.36125 0.36685 0.37005 0.37719 0.39028 0.39599 0.39900 0.40258 0.41020 0.41814 0.42262 0.42954 0.44123 0.44272 0.45178 0.45973 0.46582 0.48028 0.48996 0.49684 0.49855 0.50834 0.53054 0.54784 0.55695 0.60453 0.61868 0.62108 0.63115 0.64893 0.66117 0.70994 0.73482 0.74653 0.77097 0.77835 0.80313 0.81131 0.87965 0.90824 0.90975 0.91403 0.92293 0.93466 0.97064 0.98623 0.99463 1.02857 1.04565 1.06187 1.08019 1.09862 1.10453 1.12934 1.14071 1.15447 1.18125 1.21836 1.22602 1.23333 1.25660 1.31682 1.38351 1.48932 1.55837 4.74886 4.77499 4.84392 5.83406 6.37728 7.28011 22.32093 22.41889 22.51829 22.54247 22.54932 22.58341 22.60138 22.61368 22.64120 22.66915 22.67487 22.77249 41.53340 166.76944 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 P O C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.010077 0.028683 1.088304 -0.653049 -0.707534 -0.691041 -0.431136 -0.455108 -0.749364 -0.518104 0.500078 -0.412272 -0.400866 -0.223732 -0.227183 -0.241061 0.320876 0.294055 0.279100 0.320219 0.356675 0.350381 0.271577 0.288821 0.214080 0.258135 0.240938 0.227233 0.226637 0.225372 0.229366 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 Br Br P O C C C C C C C C C C C C -0.010077 0.028683 1.088304 -0.653049 -0.092604 -0.091722 -0.074461 -0.104727 -0.188966 -0.045889 0.500078 -0.171335 -0.173634 0.002905 -0.001812 -0.011695 0.00000 -3.84861159e-01 1.44866997e+00 -2.74285874e-01 2.41690617e+02 -3.32993874e+01 1.82091670e+02 -7.09091953e+00 -1.95982730e+01 1.31810443e+02 -12.1483 -5.4258 -4.4506 -0.0008 0.0006 0.0012 11.8357 17.5533 28.2484 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 10.9586 17.2136 28.0637 47.7884 56.4910 83.8508 99.9669 141.9997 152.9433 180.6454 187.8137 248.5902 261.1546 292.3985 305.7056 331.8004 342.2978 403.0058 477.0789 496.7518 500.0277 555.2716 572.7833 591.1335 617.5105 640.0227 687.1045 707.9278 751.2647 764.8681 779.9137 815.7294 838.0117 854.2978 863.6700 873.6947 920.9764 943.8243 976.9451 978.0383 989.9163 995.2440 1006.5782 1013.8830 1027.3212 1068.4976 1075.2848 1109.0911 1120.5692 1136.5855 1157.7226 1172.6113 1175.4040 1187.0630 1201.8217 1217.1810 1224.3660 1234.4858 1273.9329 1277.5421 1298.6414 1329.0835 1329.5484 1383.1349 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