Gaussian 09 GINC-KIMIK2030 CBGUSER 000291800 EM64L-G09RevD.01 10-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 411.99139999999977 0 1 AuxInfo=1/0/N:21,22,17,18,13,14,11,12,19,20,7,8,15,16,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:36BrBrOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;;;s3s7;s4s8;s7;s8;s9;s10;s1s11;s2s12;s13s15;s14s16;s5s7;s6s8;s3;s4;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4638.inp" -scrdir="/scratch/" chk=000291800.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 000291800 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 79 16 16 14 14 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 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 2 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 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 1 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 18 19 20 21 21 21 22 22 22 15 16 9 21 10 22 6 19 20 9 11 19 10 12 20 13 14 15 23 16 24 17 25 18 26 17 18 27 28 29 30 31 32 33 34 35 36 1.9067 1.9067 1.3748 1.4496 1.3748 1.4496 1.3525 1.3028 1.3028 1.4232 1.3999 1.4723 1.4232 1.3999 1.4723 1.4 1.4 1.3992 1.0976 1.3992 1.0976 1.398 1.0858 1.398 1.0858 1.3955 1.3955 1.0922 1.0922 1.1046 1.1046 1.0938 1.0985 1.0939 1.0939 1.0938 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 6 5 9 9 11 10 10 12 3 3 7 4 4 8 7 7 15 8 8 16 9 9 17 10 10 18 1 1 11 2 2 12 13 13 15 14 14 16 5 5 7 6 6 8 3 3 3 31 31 32 4 4 4 34 34 35 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 19 20 11 19 19 12 20 20 7 13 13 8 14 14 15 23 23 16 24 24 17 25 25 18 26 26 11 17 17 12 18 18 15 27 27 16 28 28 7 29 29 8 30 30 31 32 33 32 33 33 34 35 36 35 36 36 118.1373 118.137 122.1288 122.1289 118.1392 119.2861 122.5736 118.1393 119.2861 122.5735 113.3882 124.9553 121.656 113.3883 124.9551 121.6561 119.9018 119.2854 120.8128 119.9017 119.2855 120.8128 119.1429 121.3463 119.5108 119.1428 121.3462 119.511 119.1795 119.2534 121.567 119.1796 119.2534 121.567 119.5931 119.6396 120.7673 119.5931 119.6396 120.7673 119.2753 125.7715 114.9518 119.2751 125.7717 114.9518 110.2856 101.5517 110.3561 111.0172 112.1654 110.983 110.3564 110.2854 101.5518 112.1655 110.9824 111.0175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 9 9 9 22 22 10 10 10 19 6 6 5 5 11 11 19 19 9 9 19 19 9 9 11 11 12 12 20 20 10 10 20 20 10 10 12 12 3 3 7 7 4 4 8 8 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 1 1 11 11 2 2 12 12 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 21 21 21 10 10 22 22 22 6 19 19 20 20 9 9 9 9 11 11 11 11 19 19 19 19 10 10 10 10 12 12 12 12 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 7 13 31 32 33 8 14 34 35 36 20 7 29 8 30 3 13 3 13 15 23 15 23 5 29 5 29 4 14 4 14 16 24 16 24 6 30 6 30 17 25 17 25 18 26 18 26 1 17 1 17 2 18 2 18 15 27 15 27 16 28 16 28 13 27 13 27 14 28 14 28 -178.2211 2.0397 -63.1014 179.1354 61.3815 -178.2202 2.0407 61.3804 -63.1028 179.1338 -107.4488 -170.9046 9.5571 -170.9051 9.5566 -179.7257 0.0233 0.6505 -179.6006 0.0274 -179.9282 179.6381 -0.3175 -168.7456 10.8412 11.648 -168.7652 -179.7244 0.0244 0.6518 -179.5994 0.0275 -179.9275 179.6381 -0.3169 -168.75 10.8368 11.6437 -168.7695 179.6814 -0.2998 -0.0375 179.9814 179.6797 -0.3018 -0.039 179.9795 179.9824 -0.0649 -0.0627 179.89 179.9814 -0.0658 -0.0642 179.8885 0.0007 179.9861 179.9822 -0.0323 0.0014 179.9864 179.9832 -0.0317 -179.9968 0.0179 0.0506 -179.9347 -179.9962 0.0189 0.0511 -179.9338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 216 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= 12561 NPrTT= 63309 LenC2= 10238 LenP2D= 31762. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 250 RedAO= T EigKep= 5.47D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00432 0.00584 0.00994 0.01114 0.01468 0.01497 0.01671 0.01707 0.01862 0.01927 0.01965 0.01998 0.02071 0.02092 0.02095 0.02098 0.02107 0.02114 0.02123 0.02123 0.02131 0.02131 0.02146 0.02195 0.02405 0.02575 0.03479 0.04769 0.05548 0.09927 0.09955 0.10594 0.10617 0.12740 0.15757 0.15904 0.15995 0.16001 0.16002 0.16008 0.16010 0.16020 0.16032 0.16037 0.16043 0.16216 0.16733 0.17918 0.18505 0.20863 0.21789 0.22313 0.22444 0.22777 0.23271 0.23615 0.24180 0.24611 0.24944 0.24967 0.25005 0.25009 0.25363 0.25506 0.27127 0.29751 0.30742 0.33185 0.33392 0.33845 0.33848 0.33923 0.33962 0.34370 0.34372 0.34386 0.34418 0.34559 0.34636 0.35303 0.35340 0.35565 0.35914 0.38360 0.39302 0.40383 0.41501 0.41828 0.42075 0.43141 0.44281 0.45685 0.45730 0.45792 0.46123 0.46662 0.47576 0.50230 0.51820 0.55200 0.66496 0.77100 RFO step: Lambda=-1.06156679D-07. 1 2 0.00056660 0.00000027 0.00000011 0.00000005 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 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 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 3.71404 3.71404 2.64266 2.77101 2.64268 2.77105 2.70262 2.49836 2.49837 2.70730 2.68789 2.76744 2.70732 2.68792 2.76743 2.67616 2.67619 2.64866 2.06631 2.64862 2.06632 2.66781 2.06578 2.66779 2.06578 2.66724 2.66724 2.06691 2.06690 2.07902 2.07900 2.09154 2.07752 2.09155 2.09154 2.09155 2.07752 2.06248 2.06260 1.94625 1.94651 2.07224 2.09997 2.11098 2.07221 2.10011 2.11086 2.02228 2.16038 2.10053 2.02234 2.16035 2.10049 2.09587 2.05583 2.13149 2.09592 2.05581 2.13145 2.09732 2.11215 2.07371 2.09736 2.11215 2.07367 2.08535 2.07945 2.11838 2.08540 2.07942 2.11836 2.08202 2.09608 2.10508 2.08202 2.09611 2.10506 2.10415 2.11444 2.06460 2.10402 2.11447 2.06470 1.94046 1.83174 1.94068 1.91570 1.91818 1.91534 1.94047 1.94065 1.83181 1.91815 1.91566 1.91536 -3.13948 0.00171 -1.07039 -3.14044 1.07301 3.14074 -0.00090 1.06969 -1.07366 3.13974 -3.13924 -3.14147 -0.00009 3.14087 -0.00009 3.14154 0.00034 0.00050 -3.14070 -0.00030 -3.14155 3.14073 -0.00051 3.13992 -0.00146 -0.00110 3.14070 3.14135 -0.00021 -0.00084 3.14079 0.00019 -3.14144 -3.14081 0.00075 -3.14058 0.00040 0.00041 3.14138 -3.14122 0.00063 -0.00005 -3.14139 3.14158 -0.00039 -0.00005 3.14116 3.14070 -0.00002 -0.00126 3.14121 -3.14062 0.00010 0.00101 -3.14146 -0.00028 3.14141 3.14107 -0.00044 0.00034 -3.14147 -3.14088 0.00049 -3.14041 0.00110 0.00031 -3.14137 3.14035 -0.00102 -0.00037 3.14145 -0.00001 -0.00001 -0.00002 0.00001 -0.00004 -0.00001 -0.00018 0.00006 0.00004 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00004 -0.00007 0.00003 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 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 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00011 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00027 0.00033 -0.00028 -0.00028 -0.00028 0.00010 0.00014 -0.00018 -0.00020 -0.00018 -0.00006 -0.00013 -0.00009 -0.00022 -0.00008 0.00002 -0.00004 0.00002 -0.00004 0.00001 0.00004 0.00000 0.00004 0.00002 -0.00003 0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00004 0.00001 0.00006 0.00003 0.00009 0.00016 0.00001 0.00013 -0.00001 -0.00002 0.00001 0.00004 0.00007 -0.00003 -0.00006 0.00001 -0.00003 -0.00002 0.00003 -0.00006 -0.00001 -0.00003 0.00000 -0.00009 -0.00005 -0.00001 0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00002 -0.00001 -0.00002 -0.00005 0.00003 0.00004 -0.00001 0.00000 -0.00003 -0.00004 0.00000 0.00004 -0.00004 0.00000 -0.00033 0.00008 0.00006 0.00003 0.00001 -0.00005 0.00000 -0.00001 -0.00004 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00004 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00002 0.00003 0.00001 -0.00011 -0.00026 0.00016 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00003 0.00007 -0.00005 -0.00002 0.00005 -0.00007 0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00006 0.00002 0.00004 -0.00003 -0.00002 0.00004 -0.00003 -0.00003 0.00006 -0.00002 -0.00006 0.00008 0.00002 -0.00006 0.00004 0.00003 0.00006 -0.00010 0.00001 -0.00004 0.00005 -0.00002 -0.00006 0.00000 -0.00002 0.00005 0.00005 -0.00104 -0.00112 0.00068 0.00062 0.00057 -0.00015 0.00036 -0.00006 0.00002 -0.00001 -0.00109 0.00026 0.00038 0.00013 0.00008 0.00004 0.00012 0.00001 0.00009 0.00002 -0.00007 0.00004 -0.00004 0.00031 0.00019 0.00028 0.00017 0.00025 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-0.00004 0.00006 0.00002 -0.00007 0.00005 0.00002 -0.00005 0.00004 0.00000 0.00008 -0.00010 0.00002 -0.00004 0.00004 -0.00002 -0.00006 -0.00002 0.00000 0.00006 0.00004 -0.00077 -0.00079 0.00041 0.00033 0.00029 -0.00005 0.00050 -0.00024 -0.00018 -0.00019 -0.00115 0.00012 0.00029 -0.00009 0.00001 0.00006 0.00008 0.00003 0.00005 0.00002 -0.00003 0.00005 0.00000 0.00033 0.00017 0.00030 0.00014 0.00027 -0.00026 0.00035 -0.00018 0.00015 0.00002 0.00007 -0.00006 0.00084 0.00074 0.00092 0.00082 -0.00008 -0.00013 -0.00010 -0.00016 -0.00036 -0.00022 0.00022 0.00035 0.00006 -0.00010 0.00011 -0.00005 -0.00014 0.00000 -0.00001 0.00013 0.00002 0.00001 0.00008 0.00006 -0.00006 0.00003 -0.00019 -0.00010 -0.00008 -0.00006 0.00008 0.00010 0.00009 0.00000 -0.00004 -0.00014 3.71402 3.71400 2.64264 2.77105 2.64263 2.77105 2.70218 2.49845 2.49842 2.70735 2.68789 2.76738 2.70733 2.68790 2.76739 2.67614 2.67615 2.64865 2.06632 2.64864 2.06632 2.66780 2.06581 2.66780 2.06582 2.66725 2.66724 2.06691 2.06691 2.07901 2.07901 2.09155 2.07753 2.09157 2.09156 2.09157 2.07753 2.06236 2.06234 1.94637 1.94650 2.07223 2.10001 2.11095 2.07220 2.10013 2.11086 2.02237 2.16029 2.10053 2.02240 2.16026 2.10053 2.09586 2.05583 2.13150 2.09590 2.05581 2.13147 2.09733 2.11214 2.07371 2.09735 2.11214 2.07370 2.08533 2.07945 2.11841 2.08533 2.07946 2.11839 2.08201 2.09606 2.10512 2.08200 2.09607 2.10512 2.10417 2.11436 2.06465 2.10403 2.11442 2.06473 1.94046 1.83183 1.94058 1.91571 1.91815 1.91538 1.94045 1.94059 1.83179 1.91815 1.91572 1.91540 -3.14025 0.00091 -1.06998 -3.14011 1.07330 3.14068 -0.00040 1.06945 -1.07384 3.13956 -3.14039 -3.14134 0.00020 3.14077 -0.00008 -3.14159 0.00042 0.00053 -3.14065 -0.00028 -3.14158 3.14078 -0.00051 3.14025 -0.00129 -0.00080 3.14084 -3.14157 -0.00047 -0.00049 3.14062 0.00033 -3.14142 -3.14074 0.00069 -3.13974 0.00114 0.00133 -3.14098 -3.14130 0.00049 -0.00015 -3.14155 3.14122 -0.00061 0.00016 3.14151 3.14075 -0.00013 -0.00115 3.14116 -3.14076 0.00010 0.00100 -3.14133 -0.00025 3.14141 3.14114 -0.00037 0.00027 -3.14144 -3.14108 0.00039 -3.14048 0.00103 0.00040 -3.14127 3.14045 -0.00102 -0.00041 3.14131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000019 0.001764 0.000567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.258160e-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 R33 R34 R35 R36 R37 1 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 18 19 20 21 21 21 22 22 22 15 16 9 21 10 22 6 19 20 9 11 19 10 12 20 13 14 15 23 16 24 17 25 18 26 17 18 27 28 29 30 31 32 33 34 35 36 1.9654 1.9654 1.3984 1.4664 1.3984 1.4664 1.4302 1.3221 1.3221 1.4326 1.4224 1.4645 1.4327 1.4224 1.4645 1.4162 1.4162 1.4016 1.0934 1.4016 1.0934 1.4117 1.0932 1.4117 1.0932 1.4114 1.4114 1.0938 1.0938 1.1002 1.1002 1.1068 1.0994 1.1068 1.1068 1.1068 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 9 10 6 5 9 9 11 10 10 12 3 3 7 4 4 8 7 7 15 8 8 16 9 9 17 10 10 18 1 1 11 2 2 12 13 13 15 14 14 16 5 5 7 6 6 8 3 3 3 31 31 32 4 4 4 34 34 35 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 19 20 11 19 19 12 20 20 7 13 13 8 14 14 15 23 23 16 24 24 17 25 25 18 26 26 11 17 17 12 18 18 15 27 27 16 28 28 7 29 29 8 30 30 31 32 33 32 33 33 34 35 36 35 36 36 118.1716 118.1782 111.512 111.5268 118.7306 120.3193 120.95 118.729 120.3274 120.9435 115.8683 123.7805 120.3513 115.8715 123.779 120.3495 120.0846 117.7902 122.1252 120.0876 117.7895 122.1229 120.1678 121.0176 118.8147 120.1699 121.0175 118.8125 119.4817 119.1438 121.3745 119.4846 119.1422 121.3732 119.2912 120.0965 120.6123 119.2909 120.098 120.6111 120.5588 121.1483 118.2929 120.5512 121.1503 118.2984 111.18 104.9512 111.1926 109.7612 109.9037 109.7409 111.1809 111.191 104.955 109.9019 109.7592 109.7419 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 9 9 9 22 22 10 10 10 19 6 6 5 5 11 11 19 19 9 9 19 19 9 9 11 11 12 12 20 20 10 10 20 20 10 10 12 12 3 3 7 7 4 4 8 8 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 1 1 11 11 2 2 12 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 21 21 21 10 10 22 22 22 6 19 19 20 20 9 9 9 9 11 11 11 11 19 19 19 19 10 10 10 10 12 12 12 12 20 20 20 20 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 7 13 31 32 33 8 14 34 35 36 20 7 29 8 30 3 13 3 13 15 23 15 23 5 29 5 29 4 14 4 14 16 24 16 24 6 30 6 30 17 25 17 25 18 26 18 26 1 17 1 17 2 18 2 18 15 27 15 27 16 28 16 28 13 27 13 27 14 28 14 -179.8791 0.0977 -61.3288 -179.9339 61.4787 179.9509 -0.0513 61.2888 -61.5159 179.8941 -179.8653 -179.9928 -0.005 179.9584 -0.0052 -180.0029 0.0195 0.0288 -179.9488 -0.0174 -179.9974 179.9506 -0.0294 179.9044 -0.0837 -0.0632 179.9487 -180.014 -0.0119 -0.0479 179.9542 0.0106 -179.9912 -179.9553 0.0429 -179.9419 0.0227 0.0235 -180.012 -179.9787 0.036 -0.0029 -179.9882 179.9992 -0.0225 -0.0031 179.9752 179.9486 -0.0012 -0.0722 179.9779 -179.944 0.0058 0.0578 -179.9923 -0.0158 179.9893 179.9699 -0.025 0.0194 -179.9932 -179.9594 0.028 -179.932 0.0629 0.018 -179.9871 179.9291 -0.0583 -0.0209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 411.99139999999977 AuxInfo=1/0/N:21,22,17,18,13,14,11,12,19,20,7,8,15,16,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:36BrBrOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;;;s3s7;s4s8;s7;s8;s9;s10;s1s11;s2s12;s13s15;s14s16;s5s7;s6s8;s3;s4;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.510902 0.000000 6.045377 9.859200 0.000000 9.859257 6.045382 7.464640 0.000000 5.515878 6.776438 3.978453 4.859534 0.000000 6.776438 5.515870 4.859530 3.978462 1.352510 0.000000 4.176758 8.947654 2.338529 6.863464 2.396088 3.658629 0.000000 8.947684 4.176762 6.863437 2.338529 3.658630 2.396088 5.967519 0.000000 4.675617 10.037991 1.374771 7.756542 3.670248 4.821534 1.423167 7.042244 0.000000 10.038025 4.675620 7.756535 1.374773 4.821535 3.670251 7.042256 1.423164 8.033755 0.000000 2.862630 9.340187 3.625404 7.467756 2.873080 4.202152 1.399915 6.503963 2.421646 7.618096 0.000000 9.340198 2.862635 7.467712 3.625405 4.202148 2.873069 6.503944 1.399915 7.618069 2.421646 6.974045 0.000000 4.170778 11.307269 2.460809 9.017914 4.853490 6.089880 2.465131 8.351047 1.400032 9.344060 2.818473 8.917822 0.000000 11.307292 4.170783 9.017915 2.460808 6.089881 4.853494 8.351059 2.465130 9.344065 1.400032 8.917842 2.818475 10.672872 0.000000 1.906659 10.687475 4.139307 8.762471 4.267419 5.600637 2.422939 7.894130 2.768962 8.981546 1.399240 8.367019 2.414263 10.295183 0.000000 10.687483 1.906662 8.762433 4.139307 5.600634 4.267412 7.894113 2.422939 8.981523 2.768962 8.367018 1.399241 10.295167 2.414265 9.757483 0.000000 2.860632 11.599511 3.706797 9.467649 5.089704 6.413305 2.827762 8.722866 2.412634 9.765808 2.439195 9.246099 1.397999 11.101621 1.395496 10.641325 0.000000 11.599524 2.860638 9.467635 3.706796 6.413306 5.089704 8.722865 2.827761 9.765802 2.412633 9.246109 2.439198 11.101615 1.397998 10.641333 1.395499 11.496344 0.000000 5.376903 7.635243 2.689249 5.607999 1.302847 2.323997 1.472337 4.588121 2.498635 5.680981 2.519307 5.133857 3.796536 6.958713 3.791247 6.509493 4.299385 7.311645 0.000000 7.635282 5.376910 5.607967 2.689250 2.323998 1.302846 4.588123 1.472339 5.680965 2.498634 5.133884 2.519308 6.958698 3.796536 6.509515 3.791248 7.311646 4.299387 3.265404 0.000000 6.931792 11.077419 1.449646 8.607544 5.423292 6.251484 3.682428 8.148029 2.423045 8.960779 4.841420 8.757047 2.863852 10.190798 5.057330 10.004533 4.260320 10.666034 4.134459 6.943524 0.000000 11.077476 6.931789 8.607569 1.449644 6.251488 5.423301 8.148067 3.682423 8.960802 2.423041 8.757096 4.841416 10.190808 2.863842 10.004575 5.057324 10.666056 4.260311 6.943570 4.134457 9.654653 0.000000 2.979849 8.705648 4.497562 7.084260 2.573259 3.798630 2.160478 5.997901 3.419903 7.141814 1.097584 6.400392 3.916047 8.397634 2.176218 7.769300 3.433774 8.669933 2.744173 4.702230 5.805038 8.395889 0.000000 8.705648 2.979855 7.084203 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4.291465 1.422371 6.471087 2.456556 7.434666 0.000000 9.763396 2.922129 7.134714 3.702985 4.291234 2.869024 6.470438 1.422386 7.433451 2.456555 7.158924 0.000000 4.248387 10.956839 2.482622 9.630492 4.891774 6.081521 2.471507 8.488329 1.416164 9.672920 2.832065 8.802727 0.000000 10.958993 4.248362 9.629209 2.482627 6.081749 4.891691 8.488493 2.471503 9.672557 1.416177 8.803781 2.832014 10.944644 0.000000 1.965385 11.132606 4.210402 8.418450 4.270025 5.689122 2.446705 7.865251 2.813966 8.794475 1.401612 8.557710 2.436171 10.175682 0.000000 11.133350 1.965387 8.416167 4.210455 5.688894 4.269730 7.864513 2.446735 8.793050 2.814001 8.557732 1.401589 10.174424 2.436158 9.957306 0.000000 2.925204 11.689287 3.755852 9.586357 5.118358 6.465890 2.849569 8.782553 2.451107 9.831482 2.452875 9.305120 1.411742 11.175386 1.411441 10.703122 0.000000 11.690770 2.925183 9.584439 3.755875 6.465881 5.118159 8.782216 2.849589 9.830495 2.451137 9.305644 2.452839 11.174662 1.411733 10.703732 1.411440 11.574242 0.000000 5.426932 7.394415 2.782080 6.096979 1.322077 2.275948 1.464465 4.693464 2.513045 5.938423 2.512040 5.021627 3.810397 7.160822 3.791876 6.410617 4.314016 7.366964 0.000000 7.395622 5.426877 6.096419 2.782342 2.276151 1.322082 4.693716 1.464462 5.938402 2.513152 5.022384 2.511970 7.161030 3.810465 6.411461 3.791835 7.367533 4.314034 3.436745 0.000000 7.043517 9.864296 1.466355 10.274925 5.569508 6.222340 3.747115 8.540333 2.458059 9.916808 4.913944 8.377337 2.880447 10.968070 5.116369 9.596398 4.291940 10.828470 4.247573 7.521865 0.000000 9.867991 7.043655 10.275061 1.466377 6.223149 5.569803 8.541636 3.747236 9.917843 2.458174 8.379583 4.914060 10.969672 2.880592 9.599111 5.116516 10.830810 4.292077 7.522527 4.247859 11.723557 0.000000 3.052944 9.462572 4.558418 6.234366 2.515127 3.915001 2.160789 5.850954 3.437025 6.670855 1.093443 6.712715 3.925256 8.070039 2.188629 8.088054 3.453777 8.700026 2.700798 4.386783 5.866506 7.412902 0.000000 9.462437 3.052955 6.232048 4.558486 3.914511 2.514736 5.849870 2.160799 6.669184 3.437029 6.712186 1.093448 8.068450 3.925209 8.087419 2.188590 8.698897 3.453737 4.385710 2.700670 7.410298 5.866630 6.423008 0.000000 5.087096 11.589110 2.766225 10.646554 5.864359 6.972401 3.468549 9.392493 2.189977 10.623775 3.925062 9.601602 1.093162 11.860795 3.421013 10.947023 2.162327 12.011546 4.699996 8.111735 2.565921 12.005756 5.018340 8.798412 0.000000 11.591778 5.087044 10.645464 2.766218 6.972754 5.864334 9.392893 3.468552 10.623666 2.189989 9.602968 3.925011 11.861118 1.093164 10.948676 3.420989 12.012660 2.162297 8.111682 4.700107 12.004346 2.566062 8.800304 5.018295 12.805051 0.000000 3.026533 12.780406 4.652629 10.567225 6.189163 7.550138 3.943321 9.849321 3.442488 10.868409 3.442520 10.394961 2.176679 12.225033 2.181911 11.793749 1.093759 12.651974 5.407773 8.423355 4.944642 11.772324 4.359796 9.792590 2.487123 13.042321 0.000000 12.781927 3.026473 10.565094 4.652647 7.550101 6.188941 9.848896 3.943339 10.867267 3.442521 10.395446 3.442478 12.224149 2.176686 11.794318 2.181897 12.651874 1.093758 8.422710 5.407789 11.769696 4.944781 9.793721 4.359744 13.040999 2.487104 13.732148 0.000000 6.407645 6.825621 2.402725 6.531350 2.112573 2.446699 2.209602 4.776049 2.722366 6.138997 3.489178 4.782503 4.134056 7.226536 4.654344 6.109790 4.928145 7.218932 1.100170 3.757882 3.779580 7.991390 3.791772 3.958778 4.840709 8.244542 6.004729 8.224647 0.000000 6.827421 6.407675 6.531287 2.403193 2.447053 2.112591 4.776727 2.209656 6.139491 2.722627 4.783746 3.489168 7.227343 4.134315 6.111215 4.654415 7.220121 4.928324 3.758170 1.100162 7.991270 3.780066 3.960297 3.791657 8.245227 4.841041 8.225950 6.004922 4.342237 0.000000 7.021930 10.538383 2.132591 10.799187 6.073700 6.804700 4.117357 9.136465 2.783345 10.492098 5.141839 9.018784 2.868452 11.567682 5.168014 10.247328 4.214166 11.461327 4.773877 8.079752 1.106798 12.233653 6.135617 8.070688 2.362558 12.591588 4.734750 12.409691 4.410165 8.493821 0.000000 8.043767 9.358742 2.047106 10.435732 5.917040 6.332460 4.445713 8.519781 3.328035 9.933809 5.733705 8.174627 3.950702 10.879224 6.093345 9.301148 5.357507 10.599253 4.627004 7.654077 1.099375 11.899688 6.605473 7.146373 3.660060 11.944076 6.040566 11.482875 3.919408 8.255747 1.804556 0.000000 7.023983 10.533360 2.132752 10.796274 6.070755 6.800896 4.117047 9.132645 2.784590 10.488721 5.142120 9.014419 2.871923 11.564236 5.169556 10.243057 4.216995 11.457517 4.771773 8.076225 1.106803 12.231218 6.135238 8.065834 2.368465 12.588330 4.738260 12.405913 4.407836 8.490897 1.812208 1.804334 0.000000 10.542276 7.021394 10.799619 2.132620 6.804972 6.073269 9.137895 4.116980 10.493462 2.783215 9.021113 5.141337 11.569738 2.868398 10.250298 5.167575 11.464098 4.213896 8.080319 4.773677 12.233973 1.106795 8.073126 6.135023 12.593539 2.362820 12.412832 4.734532 8.494005 4.410549 12.819539 12.369587 12.688527 0.000000 10.536785 7.024818 10.795776 2.132748 6.802152 6.071724 9.133619 4.117687 10.489151 2.784961 9.016421 5.142874 11.565103 2.872293 10.245348 5.170319 11.459204 4.217570 8.076810 4.772534 12.230495 1.106799 8.068486 6.136100 12.588875 2.368508 12.407817 4.738789 8.490735 4.408405 12.687382 12.366245 12.813896 1.812183 0.000000 9.362998 8.043909 10.436378 2.047175 6.333438 5.917432 8.521477 4.445841 9.935342 3.328151 8.177281 5.733830 10.881404 3.950844 9.304381 6.093493 10.602176 5.357643 7.655027 4.627327 11.900269 1.099376 7.149301 6.605609 11.946116 3.660205 11.486139 6.040704 8.256181 3.919926 12.369945 12.173513 12.367501 1.804532 1.804344 0.000000 0.2566081 0.0545655 0.0450238 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= 238 238 238 238 238 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 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 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= 12561 NPrTT= 63309 LenC2= 10092 LenP2D= 31354. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 250 RedAO= T EigKep= 5.75D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 238 238 238 238 238 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -903.320025290324 -903.363454614370 -0.043429324046 -903.428010616060 -0.064556001690 -903.212551922277 0.215458693783 -903.560285604831 -0.347733682554 -903.570715162191 -0.010429557360 -903.576100457632 -0.005385295441 -903.576535384422 -0.000434926791 -903.576547257884 -0.000011873461 -903.576551665099 -0.000004407216 -903.576552057371 -0.000000392271 -903.576552136139 -0.000000078768 -903.576552142086 -0.000000005947 -903.576552142883 -0.000000000798 -903.576552142958 -0.000000000075 -903.576552142985 -0.000000000027 -903.576552143 16 8.823961299343e+02 -5.109568755135e+03 1.816408278934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326622. IVT= 209122 IEndB= 209122 NGot= 939524096 MDV= 447103975 LenX= 447103975 LenY= 447041034 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.00598528e-01 3.05641026e-01 -2.67444993e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 8 8 7 7 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 1 1 1 -0.007149237 -0.014149658 0.014943980 0.008323770 0.010479693 0.017177291 0.006115548 0.006014730 -0.006610188 -0.006731237 -0.004304810 -0.007173949 0.004216995 -0.003273462 0.005314372 -0.003778265 0.001947475 0.006208722 0.005000706 0.001954025 -0.003605805 -0.005272428 -0.001093993 -0.003529594 0.007766615 -0.003697544 0.004698357 -0.007301750 0.002394780 0.005910175 0.003994621 -0.009532384 0.009350494 -0.003190748 0.007175504 0.011529353 -0.001210868 0.004086421 -0.003712628 0.000860473 -0.003164413 -0.004613078 0.006081009 0.002870815 -0.003107988 -0.006283667 -0.002087547 -0.003211671 -0.012666463 -0.000999733 0.000842222 0.012694669 0.000844287 0.000015433 -0.018964875 0.006818008 -0.004889345 0.018488821 -0.005378405 -0.007681526 0.013607978 0.002775266 -0.003209001 -0.013792407 -0.002106213 -0.002735666 -0.000658012 0.001920934 -0.002131265 0.000484477 -0.001400740 -0.002573683 -0.003400864 0.002482772 -0.002647891 0.003187169 -0.001790126 -0.003363275 -0.001005751 -0.000694354 0.000729363 0.001065189 0.000508942 0.000787588 0.005971236 -0.003463308 0.002958255 -0.005707039 0.002646287 0.004102087 -0.006638783 -0.001478370 -0.005505202 -0.005677761 0.004409498 -0.004466710 -0.006543340 0.005474883 0.001642742 0.006579887 -0.005675245 -0.000183316 0.006250975 0.002725250 -0.005508734 0.005283356 -0.003239264 -0.005749917 0.018964875 0.006346770 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -903.590668738091 -903.590753528761 -0.000084790670 -903.590752026844 0.000001501917 -903.590754149307 -0.000002122463 -903.590754182608 -0.000000033301 -903.590754218204 -0.000000035596 -903.590754218935 -0.000000000730 -903.590754219061 -0.000000000126 -903.590754219086 -0.000000000025 -903.590754219100 -0.000000000015 -903.590754219 10 8.815851262539e+02 -5.069928958886e+03 1.797183348718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326622. IVT= 209122 IEndB= 209122 NGot= 939524096 MDV= 447103975 LenX= 447103975 LenY= 447041034 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810495 -18.810489 -14.020802 -14.020779 -9.985060 -9.985057 -9.964858 -9.964856 -9.962668 -9.962660 -9.938743 -9.938737 -9.932410 -9.932408 -9.931496 -9.931490 -9.926618 -9.926614 -9.922495 -9.922485 -0.987415 -0.987395 -0.907537 -0.810840 -0.805142 -0.779281 -0.752365 -0.746796 -0.713621 -0.697805 -0.688580 -0.686986 -0.644841 -0.640627 -0.610651 -0.587251 -0.558147 -0.544710 -0.521532 -0.504748 -0.489332 -0.488103 -0.471030 -0.453729 -0.431437 -0.428387 -0.428294 -0.423213 -0.417489 -0.414588 -0.409209 -0.405332 -0.388502 -0.387201 -0.377965 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0.480322 0.488563 0.507957 0.508802 0.510052 0.527115 0.556858 0.563246 0.586095 0.596715 0.598013 0.608668 0.612375 0.618336 0.621700 0.628511 0.629925 0.661634 0.684132 0.691963 0.704542 0.733867 0.743415 0.764433 0.786354 0.786416 0.795860 0.796656 0.803720 0.844738 0.850470 0.897460 0.924754 0.926891 0.940764 0.950896 0.974767 0.980306 0.988039 1.002838 1.022974 1.033592 1.033616 1.038589 1.046647 1.051636 1.063661 1.086092 1.090097 1.115214 1.141289 1.169736 1.173018 1.253951 1.256325 1.298038 1.310292 1.317095 1.327334 1.419116 1.424035 1.460182 1.577676 1.771668 1.771763 7.559662 7.614161 22.260322 22.266848 22.494438 22.494765 22.509907 22.510787 22.558288 22.560971 22.590713 22.612966 22.670595 22.677682 22.684399 22.687516 22.768907 22.769593 31.492859 31.555563 41.542094 41.542237 29.116325 29.116326 22.047195 22.045323 15.955908 15.956037 15.958265 15.958265 15.956847 15.956852 15.952888 15.953305 15.953392 15.953555 15.955011 15.955011 15.954456 15.954472 15.953453 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1.294985 1.371293 1.558650 1.362995 2.075212 1.740344 1.442754 1.303121 1.365284 1.467329 1.953432 1.928195 1.437280 1.486834 2.096405 1.507907 2.127744 1.469946 2.121246 1.938028 2.221071 2.307237 2.018644 2.097859 2.087758 2.452129 1.516932 1.495255 1.594757 1.878817 1.082758 1.077601 2.225676 2.352973 1.741249 2.049614 1.480345 1.471030 1.908096 2.523421 1.671039 2.596952 2.793013 3.318262 2.417708 2.124772 2.677841 1.949996 2.550732 2.127577 2.175939 2.018412 2.198429 2.426188 2.231489 1.980336 2.274940 2.485123 2.750929 2.762427 2.576344 2.264529 2.924726 2.857709 2.665618 2.822243 2.907467 2.945657 2.814878 3.015552 2.945730 2.829933 2.914492 2.816708 2.499659 2.499266 2.939160 2.599363 2.676659 2.929714 2.708529 2.606331 2.679722 2.732843 2.925133 2.941597 2.739702 2.756349 2.782377 2.990819 3.302117 2.844995 2.930835 2.915302 3.733247 3.891469 5.404242 5.405157 3.385769 3.405521 57.405652 57.407137 57.392305 57.392331 57.401540 57.401331 57.402861 57.402649 57.400974 57.402781 57.397684 57.397615 57.393982 57.395874 57.381920 57.381480 80.088124 80.046745 105.841818 105.841901 8.815851262539D+02 PT9857.300S 2018-04-10T19:07:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Br Br O O N N 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 H H H 0.010657 0.010656 -0.276148 -0.276154 -0.060441 -0.060406 0.278987 0.278941 0.226026 0.226058 -0.277494 -0.277319 -0.351504 -0.351473 -0.254340 -0.254404 -0.178860 -0.178879 -0.344597 -0.344623 -0.536203 -0.536173 0.286813 0.286744 0.251297 0.251275 0.248644 0.248635 0.275000 0.274995 0.227016 0.246886 0.228256 0.228257 0.227007 0.246868 0.00000 -9.98506 -9.96486 -9.96486 -9.96267 -9.96266 -9.93874 -9.93874 -9.93241 -9.93241 -9.93150 -9.93149 -9.92662 -9.92661 -9.92250 -9.92248 -0.98742 -0.98739 -0.90754 -0.81084 -0.80514 -0.77928 -0.75237 -0.74680 -0.71362 -0.69781 -0.68858 -0.68699 -0.64484 -0.64063 -0.61065 -0.58725 -0.55815 -0.54471 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0.43866 0.43898 0.44233 0.46369 0.46413 0.46941 0.48032 0.48856 0.50796 0.50880 0.51005 0.52711 0.55686 0.56325 0.58609 0.59671 0.59801 0.60867 0.61238 0.61834 0.62170 0.62851 0.62992 0.66163 0.68413 0.69196 0.70454 0.73387 0.74342 0.76443 0.78635 0.78642 0.79586 0.79666 0.80372 0.84474 0.85047 0.89746 0.92475 0.92689 0.94076 0.95090 0.97477 0.98031 0.98804 1.00284 1.02297 1.03359 1.03362 1.03859 1.04665 1.05164 1.06366 1.08609 1.09010 1.11521 1.14129 1.16974 1.17302 1.25395 1.25633 1.29804 1.31029 1.31710 1.32733 1.41912 1.42404 1.46018 1.57768 1.77167 1.77176 7.55966 7.61416 22.26032 22.26685 22.49444 22.49476 22.50991 22.51079 22.55829 22.56097 22.59071 22.61297 22.67059 22.67768 22.68440 22.68752 22.76891 22.76959 31.49286 31.55556 41.54209 41.54224 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81050 -18.81049 -14.02080 -14.02078 -9.98506 -9.98506 -9.96486 -9.96486 -9.96267 -9.96266 -9.93874 -9.93874 -9.93241 -9.93241 -9.93150 -9.93149 -9.92662 -9.92661 -9.92250 -9.92248 -0.98742 -0.98739 -0.90754 -0.81084 -0.80514 -0.77928 -0.75237 -0.74680 -0.71362 -0.69781 -0.68858 -0.68699 -0.64484 -0.64063 -0.61065 -0.58725 -0.55815 -0.54471 -0.52153 -0.50475 -0.48933 -0.48810 -0.47103 -0.45373 -0.43144 -0.42839 -0.42829 -0.42321 -0.41749 -0.41459 -0.40921 -0.40533 -0.38850 -0.38720 -0.37797 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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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.21394 0.78528 1.33619 0.96871 1.35453 0.51236 0.21229 0.55633 0.02989 0.00952 0.02189 1.21394 0.78528 1.33630 0.96866 1.35446 0.51246 0.21226 0.55627 0.02989 0.00951 0.02189 1.13231 0.85938 0.94339 0.90165 1.16469 0.96779 1.30163 0.36444 0.16419 0.47131 1.13231 0.85938 0.94338 0.90165 1.16467 0.96785 1.30160 0.36440 0.16429 0.47127 1.15997 0.83003 0.90310 0.82718 0.86084 1.13589 0.84566 -0.01456 0.24502 0.29250 1.15997 0.83003 0.90309 0.82715 0.86086 1.13577 0.84579 -0.01456 0.24506 0.29249 1.17431 0.81391 0.75387 0.44185 0.90501 0.90703 0.80913 -0.09491 -0.21267 0.22882 1.17431 0.81391 0.75387 0.44186 0.90499 0.90701 0.80916 -0.09493 -0.21250 0.22866 1.17445 0.81388 0.77357 0.34836 0.94516 0.77748 0.80600 -0.00325 -0.05560 0.19776 1.17445 0.81388 0.77357 0.34838 0.94520 0.77740 0.80602 -0.00326 -0.05547 0.19767 1.17437 0.81394 0.75504 0.56261 0.93155 0.93139 0.75206 0.05881 0.09825 0.19713 1.17437 0.81394 0.75504 0.56261 0.93159 0.93129 0.75213 0.05890 0.09813 0.19712 1.17431 0.81414 0.74798 0.51811 0.91067 0.92473 0.80533 0.07723 0.08603 0.28138 1.17431 0.81414 0.74798 0.51811 0.91068 0.92468 0.80537 0.07732 0.08598 0.28134 1.17449 0.81400 0.74217 0.68487 0.93317 0.76769 0.83562 0.02442 -0.01464 0.27233 1.17449 0.81400 0.74217 0.68488 0.93322 0.76764 0.83563 0.02445 -0.01459 0.27223 1.17440 0.81406 0.75624 0.53359 0.94620 0.90023 0.76074 0.14085 -0.05387 0.21372 1.17440 0.81406 0.75624 0.53358 0.94617 0.90022 0.76078 0.14080 -0.05372 0.21362 1.17444 0.81398 0.77546 0.51500 0.90279 0.94908 0.72285 0.08482 0.20478 0.20409 1.17444 0.81398 0.77546 0.51500 0.90275 0.94899 0.72298 0.08481 0.20480 0.20406 1.17435 0.81431 0.74886 0.68978 0.86257 0.80721 0.96445 0.15447 0.13631 0.18235 1.17435 0.81431 0.74886 0.68977 0.86242 0.80737 0.96442 0.15439 0.13641 0.18233 0.50647 0.19791 0.50647 0.19791 0.51451 0.23739 0.51451 0.23740 0.51215 0.23743 0.51215 0.23743 0.50658 0.21223 0.50658 0.21223 0.51129 0.26296 0.51228 0.23596 0.51126 0.26281 0.51129 0.26295 0.51126 0.26281 0.51227 0.23597 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 Br O O N N 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 H H H -0.000922 -0.000930 -0.270781 -0.270789 -0.085627 -0.085646 0.273646 0.273658 0.222197 0.222164 -0.275149 -0.275121 -0.339910 -0.339919 -0.234128 -0.234135 -0.186158 -0.186155 -0.347287 -0.347275 -0.534650 -0.534633 0.295618 0.295626 0.248106 0.248095 0.250419 0.250418 0.281194 0.281188 0.225746 0.251759 0.225937 0.225757 0.225928 0.251759 0.00000 4.74725966e-04 7.23484797e-04 -2.77375793e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0012 0.0018 -0.0071 0.0074 -108.7316 -129.9237 -151.7210 -45.3397 -6.8747 4.2569 21.3939 0.2018 -21.5956 -45.3397 -6.8747 4.2569 0.4570 0.1867 -0.3628 0.1475 0.1333 -0.2588 0.1539 0.0607 -0.1393 0.0204 -14748.5070 -3703.2614 -255.3999 -1795.5363 -2.6302 -1056.4124 -132.2560 228.4566 -216.9800 -3048.7498 -2937.3835 -749.3031 36.7345 6.9882 -224.3525 0 -903.5907542 4.661E-9 3.139E-5 15.9058042,0.1499964,-16.0558006,-33.7089657,-5.1111773,3.1648924 C01 [X(C16H14Br2N2O2)] 0.0004747 0.0007235 -0.0027738 @ 0.000005607 -0.000000536 0.000012061 -0.000009896 0.000001211 -0.000012042 -0.000003035 -0.000025099 0.000011507 -0.000011502 0.000024353 -0.000010533 0.000213748 0.000024694 -0.000021143 -0.000190335 -0.000024416 -0.000004979 0.000038762 -0.000008993 0.000009738 -0.000022325 0.000011513 -0.000011568 -0.000007347 0.000013747 0.000002744 0.000015099 -0.000026421 0.000030929 -0.000019836 -0.000017681 0.000007336 0.000009073 0.000022614 0.000013320 0.000012120 -0.000013686 0.000002449 -0.000012981 0.000004861 -0.000005158 0.000020313 -0.000010776 -0.000005493 -0.000007595 0.000006411 0.000000583 -0.000009910 0.000001614 0.000006053 0.000010687 0.000000239 -0.000002300 -0.000068699 0.000044600 0.000011474 0.000036093 -0.000041387 -0.000006651 -0.000007104 0.000010459 -0.000021872 0.000014010 0.000012047 0.000014478 0.000005831 -0.000003975 0.000000317 -0.000006935 -0.000000930 -0.000012829 -0.000009333 0.000005576 0.000004111 0.000006801 -0.000006905 -0.000009121 0.000000051 -0.000004776 0.000003339 0.000001855 0.000002356 -0.000007421 0.000002192 -0.000009013 -0.000007105 0.000001357 0.000000718 0.000011202 -0.000010647 -0.000006047 -0.000005688 -0.000006935 0.000003134 -0.000012965 -0.000006735 -0.000013971 -0.000002939 0.000009660 0.000010498 0.000009657 0.000007844 0.000010327 -0.000000445 0.000000049 0.000003638 0.000008953 411.99139999999977 AuxInfo=1/0/N:21,22,17,18,13,14,11,12,19,20,7,8,15,16,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:36BrBrOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;;;s3s7;s4s8;s7;s8;s9;s10;s1s11;s2s12;s13s15;s14s16;s5s7;s6s8;s3;s4;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000291800 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H14Br2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 411.99139999999977 0 1 AuxInfo=1/0/N:21,22,17,18,13,14,11,12,19,20,7,8,15,16,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:36BrBrOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;;;s3s7;s4s8;s7;s8;s9;s10;s1s11;s2s12;s13s15;s14s16;s5s7;s6s8;s3;s4;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5950.inp" -scrdir="/scratch/" chk=000291800-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 000291800 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 79 16 16 14 14 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 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 2 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 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| 0.000207 0.000048 0.010379 0.003094 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.467169e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1487.5697345780 250 574 250 77 77 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 0 411.99139999999977 AuxInfo=1/0/N:21,22,17,18,13,14,11,12,19,20,7,8,15,16,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:36BrBrOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;;;s3s7;s4s8;s7;s8;s9;s10;s1s11;s2s12;s13s15;s14s16;s5s7;s6s8;s3;s4;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.508555 0.000000 6.175598 8.892199 0.000000 8.895263 6.175653 8.832306 0.000000 5.547926 6.962331 4.104154 4.815173 0.000000 6.962775 5.547572 4.814437 4.104422 1.430163 0.000000 4.260427 8.850866 2.399232 7.178100 2.421011 3.664708 0.000000 8.852169 4.260477 7.176996 2.399293 3.664807 2.420922 6.044640 0.000000 4.779335 9.541685 1.398435 8.528242 3.717542 4.782846 1.432642 7.203344 0.000000 9.543863 4.779374 8.527427 1.398448 4.783196 3.717563 7.203758 1.432651 8.446868 0.000000 2.922103 9.762824 3.702937 7.136657 2.869305 4.291465 1.422372 6.471088 2.456555 7.434667 0.000000 9.763396 2.922129 7.134713 3.702985 4.291233 2.869024 6.470438 1.422386 7.433450 2.456555 7.158924 0.000000 4.248386 10.956839 2.482622 9.630492 4.891775 6.081521 2.471507 8.488330 1.416165 9.672920 2.832065 8.802727 0.000000 10.958993 4.248362 9.629208 2.482627 6.081749 4.891691 8.488493 2.471502 9.672557 1.416177 8.803781 2.832013 10.944644 0.000000 1.965384 11.132606 4.210403 8.418450 4.270026 5.689121 2.446705 7.865252 2.813966 8.794475 1.401611 8.557710 2.436170 10.175682 0.000000 11.133351 1.965387 8.416167 4.210455 5.688894 4.269730 7.864513 2.446735 8.793050 2.814002 8.557732 1.401589 10.174424 2.436158 9.957306 0.000000 2.925204 11.689287 3.755852 9.586357 5.118359 6.465890 2.849569 8.782553 2.451107 9.831482 2.452874 9.305120 1.411742 11.175386 1.411441 10.703122 0.000000 11.690769 2.925182 9.584438 3.755874 6.465881 5.118158 8.782216 2.849588 9.830494 2.451137 9.305644 2.452838 11.174662 1.411733 10.703732 1.411440 11.574242 0.000000 5.426931 7.394416 2.782080 6.096979 1.322077 2.275949 1.464464 4.693465 2.513044 5.938423 2.512040 5.021627 3.810396 7.160822 3.791875 6.410617 4.314015 7.366964 0.000000 7.395622 5.426877 6.096419 2.782343 2.276151 1.322081 4.693716 1.464463 5.938401 2.513152 5.022384 2.511970 7.161029 3.810465 6.411461 3.791835 7.367533 4.314034 3.436745 0.000000 7.043517 9.864296 1.466355 10.274926 5.569509 6.222340 3.747115 8.540333 2.458060 9.916809 4.913945 8.377337 2.880448 10.968070 5.116369 9.596398 4.291940 10.828470 4.247573 7.521865 0.000000 9.867991 7.043655 10.275061 1.466377 6.223149 5.569803 8.541636 3.747235 9.917843 2.458174 8.379583 4.914060 10.969671 2.880592 9.599111 5.116516 10.830809 4.292077 7.522527 4.247858 11.723557 0.000000 3.052943 9.462573 4.558419 6.234366 2.515128 3.915001 2.160790 5.850955 3.437025 6.670856 1.093443 6.712715 3.925256 8.070039 2.188629 8.088055 3.453777 8.700026 2.700799 4.386784 5.866507 7.412902 0.000000 9.462437 3.052955 6.232048 4.558486 3.914511 2.514737 5.849870 2.160799 6.669184 3.437030 6.712186 1.093448 8.068450 3.925209 8.087419 2.188590 8.698897 3.453737 4.385711 2.700670 7.410298 5.866630 6.423008 0.000000 5.087096 11.589111 2.766226 10.646555 5.864360 6.972402 3.468549 9.392493 2.189977 10.623776 3.925062 9.601602 1.093163 11.860795 3.421014 10.947023 2.162327 12.011546 4.699997 8.111735 2.565921 12.005757 5.018341 8.798413 0.000000 11.591778 5.087043 10.645464 2.766218 6.972754 5.864334 9.392893 3.468552 10.623666 2.189989 9.602969 3.925011 11.861118 1.093164 10.948677 3.420989 12.012661 2.162297 8.111683 4.700107 12.004347 2.566063 8.800305 5.018295 12.805052 0.000000 3.026533 12.780406 4.652630 10.567226 6.189163 7.550138 3.943321 9.849321 3.442488 10.868409 3.442520 10.394961 2.176679 12.225033 2.181911 11.793749 1.093759 12.651974 5.407772 8.423354 4.944642 11.772324 4.359796 9.792590 2.487123 13.042321 0.000000 12.781928 3.026473 10.565094 4.652647 7.550101 6.188942 9.848896 3.943339 10.867268 3.442521 10.395447 3.442479 12.224149 2.176686 11.794318 2.181898 12.651874 1.093758 8.422711 5.407790 11.769697 4.944781 9.793722 4.359744 13.041000 2.487103 13.732149 0.000000 6.407645 6.825621 2.402725 6.531350 2.112573 2.446699 2.209602 4.776049 2.722366 6.138997 3.489178 4.782503 4.134056 7.226535 4.654344 6.109790 4.928145 7.218931 1.100170 3.757881 3.779581 7.991389 3.791772 3.958778 4.840710 8.244542 6.004729 8.224648 0.000000 6.827421 6.407675 6.531287 2.403193 2.447053 2.112591 4.776728 2.209656 6.139490 2.722627 4.783746 3.489168 7.227343 4.134315 6.111215 4.654415 7.220121 4.928324 3.758170 1.100162 7.991271 3.780065 3.960297 3.791657 8.245228 4.841042 8.225950 6.004923 4.342237 0.000000 7.021930 10.538382 2.132590 10.799186 6.073700 6.804700 4.117356 9.136464 2.783345 10.492097 5.141839 9.018784 2.868451 11.567681 5.168014 10.247328 4.214166 11.461326 4.773876 8.079751 1.106797 12.233652 6.135617 8.070687 2.362558 12.591588 4.734750 12.409691 4.410165 8.493821 0.000000 8.043766 9.358742 2.047105 10.435732 5.917040 6.332460 4.445712 8.519782 3.328035 9.933809 5.733705 8.174627 3.950702 10.879224 6.093345 9.301148 5.357507 10.599252 4.627004 7.654077 1.099375 11.899687 6.605473 7.146373 3.660059 11.944076 6.040565 11.482875 3.919408 8.255747 1.804555 0.000000 7.023983 10.533360 2.132752 10.796275 6.070756 6.800896 4.117047 9.132645 2.784591 10.488722 5.142120 9.014419 2.871923 11.564236 5.169556 10.243058 4.216995 11.457517 4.771774 8.076225 1.106803 12.231218 6.135239 8.065835 2.368464 12.588330 4.738260 12.405914 4.407837 8.490897 1.812208 1.804335 0.000000 10.542276 7.021394 10.799619 2.132620 6.804972 6.073269 9.137895 4.116980 10.493462 2.783215 9.021114 5.141337 11.569738 2.868399 10.250298 5.167576 11.464098 4.213896 8.080319 4.773677 12.233974 1.106795 8.073126 6.135024 12.593540 2.362820 12.412833 4.734532 8.494005 4.410549 12.819538 12.369588 12.688528 0.000000 10.536785 7.024818 10.795776 2.132748 6.802152 6.071725 9.133619 4.117687 10.489151 2.784961 9.016422 5.142874 11.565103 2.872294 10.245349 5.170319 11.459205 4.217571 8.076811 4.772534 12.230496 1.106800 8.068486 6.136100 12.588876 2.368509 12.407817 4.738789 8.490735 4.408406 12.687382 12.366245 12.813897 1.812183 0.000000 9.362998 8.043909 10.436378 2.047175 6.333438 5.917432 8.521477 4.445841 9.935342 3.328151 8.177281 5.733830 10.881404 3.950844 9.304382 6.093493 10.602176 5.357643 7.655027 4.627328 11.900270 1.099376 7.149301 6.605609 11.946117 3.660206 11.486139 6.040704 8.256181 3.919926 12.369945 12.173513 12.367501 1.804532 1.804343 0.000000 C16H14Br2N2O2 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 0 411.99139999999977 AuxInfo=1/0/N:21,22,17,18,13,14,11,12,19,20,7,8,15,16,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:36BrBrOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;;;s3s7;s4s8;s7;s8;s9;s10;s1s11;s2s12;s13s15;s14s16;s5s7;s6s8;s3;s4;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2566082 0.0545655 0.0450238 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= 12561 NPrTT= 63309 LenC2= 10092 LenP2D= 31354. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 250 RedAO= T EigKep= 5.75D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 237 238 238 238 238 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -903.363181288503 -903.420456544837 -0.057275256335 -903.547762385583 -0.127305840745 -903.540482911423 0.007279474160 -903.587390174049 -0.046907262626 -903.590505857578 -0.003115683529 -903.590758689765 -0.000252832187 -903.590812699830 -0.000054010065 -903.590816514105 -0.000003814275 -903.590816849898 -0.000000335792 -903.590816890604 -0.000000040707 -903.590816894887 -0.000000004283 -903.590816895229 -0.000000000341 -903.590816895252 -0.000000000024 -903.590816895 14 8.815852262903e+02 -5.069929052133e+03 1.797183274369e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327030. IVT= 209530 IEndB= 209530 NGot= 939524096 MDV= 447103567 LenX= 447103567 LenY= 447040626 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523482 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128524. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 109 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 1.74D+03 3.51D+01. AX will form 109 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 2.63D+02 4.14D+00. 108 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 2.30D+00 1.93D-01. 108 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.56D-03 4.15D-03. 91 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 2.97D-07 6.30D-05. 19 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 3.70D-11 5.83D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 2.81D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 545 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 303.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 500.791 31.634 317.451 0.028 0.023 91.117 868.151 101.803 617.156 0.102 -0.044 136.339 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2781.700S 2018-04-10T19:19:22.000+02:00 -18.81050 -18.81049 -14.02081 -14.02079 -9.98506 -9.98506 -9.96486 -9.96485 -9.96266 -9.96266 -9.93874 -9.93874 -9.93241 -9.93241 -9.93150 -9.93149 -9.92661 -9.92661 -9.92249 -9.92248 -0.98742 -0.98740 -0.90754 -0.81084 -0.80514 -0.77928 -0.75236 -0.74679 -0.71362 -0.69781 -0.68858 -0.68699 -0.64484 -0.64063 -0.61065 -0.58725 -0.55815 -0.54471 -0.52153 -0.50474 -0.48933 -0.48810 -0.47103 -0.45373 -0.43144 -0.42839 -0.42830 -0.42321 -0.41749 -0.41459 -0.40921 -0.40533 -0.38850 -0.38720 -0.37797 -0.37309 -0.36454 -0.34882 -0.34408 -0.34060 -0.33403 -0.33019 -0.31154 -0.31061 -0.30203 -0.29481 -0.28573 -0.27684 -0.25749 -0.25718 -0.25304 -0.25284 -0.24863 -0.21888 -0.20590 -0.19304 -0.18636 -0.10858 -0.07000 -0.04564 -0.04558 -0.04343 -0.04175 -0.01057 0.00346 0.02683 0.02722 0.04649 0.04711 0.05475 0.05532 0.05823 0.05870 0.08059 0.08072 0.08958 0.10326 0.10348 0.10423 0.11452 0.13776 0.13866 0.14262 0.14269 0.15668 0.15668 0.15985 0.16728 0.17218 0.17384 0.17870 0.18682 0.19232 0.19968 0.20690 0.21790 0.21858 0.22279 0.22873 0.24728 0.25564 0.26131 0.26870 0.26978 0.27819 0.28163 0.28554 0.28685 0.29600 0.29950 0.30527 0.31062 0.32166 0.32185 0.32761 0.32880 0.34847 0.34942 0.35050 0.35207 0.36386 0.36830 0.37110 0.37636 0.38315 0.39108 0.39626 0.39865 0.40095 0.40394 0.40622 0.41356 0.41806 0.42046 0.42481 0.43051 0.43079 0.43866 0.43900 0.44236 0.46367 0.46411 0.46945 0.48035 0.48855 0.50801 0.50880 0.51005 0.52718 0.55688 0.56316 0.58608 0.59671 0.59802 0.60866 0.61238 0.61831 0.62164 0.62849 0.62990 0.66157 0.68411 0.69196 0.70454 0.73388 0.74344 0.76437 0.78635 0.78638 0.79583 0.79666 0.80373 0.84474 0.85047 0.89747 0.92475 0.92689 0.94077 0.95089 0.97480 0.98033 0.98803 1.00282 1.02301 1.03359 1.03361 1.03858 1.04665 1.05164 1.06365 1.08610 1.09015 1.11521 1.14131 1.16975 1.17301 1.25392 1.25630 1.29807 1.31030 1.31711 1.32734 1.41909 1.42402 1.46014 1.57762 1.77166 1.77175 7.55960 7.61410 22.26033 22.26685 22.49444 22.49477 22.50991 22.51079 22.55829 22.56098 22.59071 22.61297 22.67060 22.67769 22.68440 22.68752 22.76891 22.76960 31.49285 31.55555 41.54209 41.54224 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 Br O O N N 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 H H H -0.000958 -0.000967 -0.270789 -0.270797 -0.085673 -0.085691 0.273519 0.273531 0.222333 0.222300 -0.275006 -0.274978 -0.339915 -0.339925 -0.234137 -0.234143 -0.186167 -0.186165 -0.347219 -0.347209 -0.534626 -0.534607 0.295618 0.295627 0.248041 0.248030 0.250408 0.250408 0.281174 0.281167 0.225735 0.251756 0.225916 0.225745 0.225907 0.251756 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 Br Br O O N N C C C C C C C C C C C C C C C C -0.000958 -0.000967 -0.270789 -0.270797 -0.085673 -0.085691 0.273519 0.273531 0.222333 0.222300 0.020612 0.020649 -0.091874 -0.091895 -0.234137 -0.234143 0.064241 0.064243 -0.066045 -0.066041 0.168781 0.168800 0.00000 6.43155859e-04 -2.61985742e-04 2.82222334e-03 5.00791462e+02 3.16338879e+01 3.17451082e+02 2.83180612e-02 2.31770552e-02 9.11172251e+01 -2.6210 -2.2949 -0.0005 0.0004 0.0005 4.9038 10.0160 22.4492 32.2027 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 10.0158 22.4492 32.2027 54.7246 71.2692 74.1117 86.8461 116.9718 122.9241 135.6503 154.7506 156.1801 168.8188 197.6397 219.3647 221.3195 229.3858 249.3241 254.6390 268.0317 308.4948 313.7423 325.2631 349.9235 365.6233 411.3984 426.9050 471.8627 488.8704 524.3500 556.7189 565.6180 568.6953 598.8180 602.7658 622.0800 652.2585 733.1316 739.6281 759.5595 772.6657 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