Gaussian 09 GINC-KIMIK2034 CBGUSER 000089622 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 242.02779999999984 0 1 AuxInfo=1/0/N:14,4,5,13,10,6,9,11,7,12,8,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26BrO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s3s7;s7;s8;s2s3;s1s9;s10s12;s11;s4;s4;s5;s5;s6;s6;s9;s10;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4321.inp" -scrdir="/scratch/" chk=000089622.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000089622 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 79 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 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 3 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 13 14 14 14 12 11 6 8 11 5 6 15 16 7 17 18 19 20 8 9 10 12 21 13 22 14 13 23 24 25 26 1.888 1.2325 1.4763 1.4521 1.414 1.5134 1.518 1.0956 1.0978 1.504 1.0964 1.0962 1.0974 1.0948 1.4144 1.4066 1.406 1.3893 1.0885 1.3998 1.0825 1.5143 1.3871 1.0875 1.0925 1.095 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 5 5 5 6 6 15 4 4 4 7 7 17 3 3 3 4 4 19 5 5 8 3 3 7 7 7 12 8 8 13 2 2 3 1 1 9 10 10 12 11 11 11 24 24 25 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 14 14 14 8 11 11 6 15 16 15 16 16 7 17 18 17 18 18 4 19 20 19 20 20 8 9 9 7 10 10 12 21 21 13 22 22 3 14 14 9 13 13 12 23 23 24 25 26 25 26 26 117.4621 119.7745 122.2857 109.3453 110.2385 110.2273 110.0434 109.7256 107.238 108.8994 111.084 108.9123 109.2551 110.7496 107.9423 115.1735 107.058 108.9969 109.8302 108.1521 107.3691 121.3716 117.956 120.6592 120.255 122.5398 117.1973 120.7116 119.36 119.9259 121.6275 123.0708 115.2764 126.5299 117.4849 115.9757 120.3307 120.2978 119.3677 120.3416 118.8244 120.8337 111.1094 109.2275 110.1954 107.5898 110.7092 107.9077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 6 6 11 11 6 6 8 8 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 17 17 18 18 5 5 9 9 5 5 8 8 3 3 7 7 7 7 21 21 8 8 22 22 2 2 2 3 3 3 1 1 9 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 6 6 6 6 6 6 8 8 8 8 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 13 4 19 20 4 19 20 7 10 7 10 2 14 2 14 7 17 18 7 17 18 7 17 18 3 19 20 3 19 20 3 19 20 8 9 8 9 8 9 3 10 3 10 12 21 12 21 13 22 13 22 1 13 1 13 12 23 12 23 24 25 26 24 25 26 10 23 10 23 20.5806 -101.8512 142.3073 -167.1667 70.4015 -45.44 7.691 -171.2593 -164.3534 16.6964 179.9956 -1.1626 -8.1384 170.7034 57.1688 -63.2007 178.0421 178.2722 57.9028 -60.8544 -63.5342 176.0963 57.3391 -53.8312 67.1024 -176.013 -175.053 -54.1194 62.7652 67.177 -171.8893 -55.0047 -31.8438 149.4676 89.6469 -89.0417 -151.5835 29.7279 -1.3421 177.6629 177.3113 -3.6837 -179.0624 0.3573 2.2392 -178.341 -178.2179 3.696 2.8016 -175.2845 179.5511 0.2595 0.1346 -179.1569 -0.4131 179.7909 177.8134 -1.9826 125.3999 6.8632 -111.514 -53.5509 -172.0877 69.5352 179.5383 -0.6699 -1.17 178.6219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 156 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 26 26 26 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= 5778 NPrTT= 28995 LenC2= 5516 LenP2D= 19054. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 4.90D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00197 0.00596 0.00665 0.01065 0.01325 0.01513 0.01736 0.01990 0.02097 0.02124 0.02150 0.02202 0.02223 0.03389 0.03555 0.03622 0.04995 0.05277 0.05721 0.06174 0.06508 0.06813 0.07645 0.08003 0.09050 0.09377 0.10186 0.11762 0.13700 0.14589 0.15795 0.15920 0.15999 0.16227 0.18133 0.18751 0.19492 0.21740 0.22386 0.23002 0.24041 0.24858 0.25192 0.26372 0.28162 0.29156 0.30587 0.30840 0.32668 0.33799 0.33976 0.34002 0.34069 0.34139 0.34186 0.34380 0.34430 0.34722 0.35061 0.35243 0.35617 0.36064 0.39297 0.41258 0.43683 0.45639 0.47009 0.47216 0.54985 0.72176 0.83483 RFO step: Lambda=-1.82089547D-08. 1 2 3 0.00153226 0.00000152 0.00000000 0.00000635 0.00000627 0.00000627 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 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 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 3.71685 2.39711 2.81306 2.73242 2.66616 2.90712 2.90938 2.08880 2.09003 2.88375 2.09628 2.08952 2.09575 2.07241 2.70426 2.67566 2.69089 2.65262 2.06985 2.66130 2.05811 2.89501 2.65998 2.06616 2.08791 2.07827 2.08929 2.01333 2.11281 2.15681 1.90043 1.93020 1.93294 1.91707 1.90222 1.88080 1.95504 1.90695 1.93037 1.90221 1.91211 1.85422 1.92690 1.90430 1.90858 1.91442 1.92697 1.88197 2.14670 2.05559 2.08088 2.08282 2.12363 2.07637 2.10669 2.07731 2.09916 2.11485 2.08402 2.08407 2.14436 2.08309 2.05573 2.08561 2.09010 2.10747 2.08009 2.09173 2.11136 1.96683 1.85724 1.96142 1.89668 1.89025 1.88892 0.89837 -1.20677 3.02184 -2.22069 1.95735 -0.09722 -0.31922 2.79319 2.79920 -0.37157 3.09354 -0.05186 -0.02361 3.11418 0.75686 -1.35269 2.89538 2.86485 0.75530 -1.27981 -1.33450 2.83914 0.80402 -1.11845 0.98063 3.05218 3.04869 -1.13541 0.93614 0.99185 3.09093 -1.12070 -0.21269 2.93339 1.89960 -1.23751 -2.36156 0.78451 -0.03003 3.13995 3.10701 -0.00619 3.13900 -0.00948 0.00172 3.13643 -3.10620 0.05954 0.00631 -3.11113 3.13958 0.00287 0.00496 -3.13175 -0.00181 3.14081 3.11563 -0.02493 2.14413 0.06708 -1.99746 -0.99380 -3.07084 1.14780 -3.13953 0.00102 -0.00283 3.13772 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 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 0.00000 0.00000 -0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00007 0.00003 0.00006 -0.00007 -0.00009 0.00000 0.00001 -0.00004 0.00000 -0.00001 0.00002 0.00001 0.00006 -0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00029 -0.00032 0.00007 0.00005 0.00001 0.00000 -0.00013 0.00007 -0.00001 -0.00015 0.00000 0.00004 0.00008 0.00001 0.00002 0.00024 0.00003 -0.00008 -0.00004 -0.00016 0.00002 -0.00001 -0.00003 0.00003 0.00010 -0.00001 -0.00009 0.00004 -0.00002 -0.00001 0.00004 -0.00006 0.00002 0.00010 -0.00009 -0.00002 0.00001 0.00004 -0.00005 0.00003 -0.00004 0.00001 0.00009 -0.00001 -0.00012 0.00007 0.00000 -0.00003 -0.00138 -0.00149 -0.00149 -0.00243 -0.00254 -0.00254 0.00130 0.00136 0.00236 0.00242 0.00031 0.00037 -0.00084 -0.00078 0.00095 0.00094 0.00089 0.00083 0.00082 0.00077 0.00083 0.00082 0.00077 0.00018 0.00033 0.00023 0.00021 0.00037 0.00026 0.00025 0.00041 0.00030 -0.00105 -0.00109 -0.00109 -0.00112 -0.00101 -0.00104 -0.00007 -0.00013 -0.00003 -0.00009 0.00003 0.00006 -0.00001 0.00003 0.00006 -0.00007 0.00012 0.00000 0.00005 0.00008 0.00001 0.00005 -0.00004 -0.00004 0.00008 0.00008 0.00071 0.00059 0.00070 0.00066 0.00053 0.00064 -0.00002 -0.00003 -0.00006 -0.00006 0.00007 0.00004 0.00001 0.00005 -0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00007 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00005 0.00005 0.00017 -0.00007 -0.00004 0.00000 -0.00003 -0.00003 -0.00002 -0.00005 0.00001 0.00002 0.00003 0.00001 0.00007 0.00006 -0.00011 0.00012 -0.00019 0.00005 0.00003 -0.00005 0.00003 0.00006 0.00000 -0.00006 0.00001 -0.00001 0.00000 0.00005 -0.00002 -0.00003 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00006 -0.00006 -0.00003 0.00006 0.00000 -0.00002 -0.00024 -0.00047 -0.00050 -0.00015 -0.00037 -0.00041 0.00004 -0.00025 -0.00006 -0.00035 -0.00022 -0.00021 -0.00012 -0.00011 -0.00019 -0.00017 -0.00015 -0.00012 -0.00011 -0.00009 -0.00024 -0.00022 -0.00020 0.00026 0.00045 0.00047 0.00023 0.00043 0.00045 0.00029 0.00049 0.00051 0.00007 0.00001 0.00001 -0.00005 0.00005 -0.00001 0.00004 0.00032 0.00010 0.00038 -0.00012 -0.00003 -0.00017 -0.00009 -0.00001 0.00002 -0.00030 -0.00027 -0.00011 -0.00013 -0.00019 -0.00022 0.00000 0.00003 -0.00003 0.00001 0.00058 0.00052 0.00060 0.00057 0.00051 0.00059 0.00019 0.00016 0.00022 0.00019 0.00004 0.00004 0.00008 0.00007 0.00003 -0.00007 -0.00010 0.00004 0.00000 -0.00011 0.00003 -0.00001 0.00003 0.00001 0.00008 -0.00002 0.00006 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00025 -0.00036 0.00013 0.00020 -0.00004 -0.00004 -0.00013 0.00004 -0.00004 -0.00018 -0.00005 0.00005 0.00011 0.00005 0.00003 0.00028 0.00009 -0.00017 0.00008 -0.00035 0.00007 0.00000 -0.00006 0.00006 0.00014 0.00000 -0.00015 0.00004 -0.00003 -0.00001 0.00008 -0.00007 -0.00001 0.00008 -0.00006 -0.00002 0.00001 0.00004 -0.00006 0.00002 -0.00003 0.00000 0.00015 -0.00007 -0.00015 0.00012 0.00000 -0.00005 -0.00162 -0.00196 -0.00199 -0.00258 -0.00291 -0.00294 0.00135 0.00111 0.00232 0.00208 0.00008 0.00016 -0.00095 -0.00088 0.00076 0.00077 0.00073 0.00070 0.00071 0.00068 0.00060 0.00061 0.00057 0.00045 0.00079 0.00071 0.00045 0.00079 0.00071 0.00055 0.00089 0.00081 -0.00098 -0.00107 -0.00108 -0.00117 -0.00096 -0.00105 -0.00002 0.00020 0.00007 0.00029 -0.00009 0.00003 -0.00018 -0.00006 0.00005 -0.00005 -0.00018 -0.00028 -0.00006 -0.00005 -0.00018 -0.00017 -0.00005 -0.00001 0.00005 0.00009 0.00130 0.00111 0.00130 0.00123 0.00104 0.00123 0.00018 0.00013 0.00016 0.00012 3.71688 2.39715 2.81315 2.73249 2.66619 2.90706 2.90929 2.08884 2.09002 2.88364 2.09630 2.08951 2.09578 2.07242 2.70434 2.67564 2.69095 2.65261 2.06986 2.66129 2.05809 2.89501 2.65996 2.06617 2.08790 2.07825 2.08933 2.01358 2.11245 2.15693 1.90063 1.93016 1.93290 1.91694 1.90226 1.88075 1.95485 1.90690 1.93043 1.90232 1.91216 1.85425 1.92718 1.90440 1.90841 1.91451 1.92662 1.88204 2.14671 2.05553 2.08094 2.08296 2.12364 2.07622 2.10673 2.07728 2.09915 2.11493 2.08395 2.08406 2.14444 2.08304 2.05571 2.08562 2.09014 2.10741 2.08011 2.09171 2.11137 1.96698 1.85717 1.96127 1.89680 1.89025 1.88887 0.89675 -1.20873 3.01984 -2.22326 1.95444 -0.10016 -0.31787 2.79430 2.80152 -0.36949 3.09362 -0.05170 -0.02456 3.11330 0.75761 -1.35192 2.89611 2.86555 0.75602 -1.27913 -1.33390 2.83975 0.80460 -1.11801 0.98142 3.05289 3.04914 -1.13462 0.93685 0.99240 3.09183 -1.11989 -0.21367 2.93232 1.89851 -1.23868 -2.36252 0.78347 -0.03006 3.14015 3.10708 -0.00590 3.13891 -0.00945 0.00154 3.13637 -3.10615 0.05949 0.00613 -3.11141 3.13952 0.00282 0.00477 -3.13193 -0.00186 3.14081 3.11568 -0.02484 2.14543 0.06819 -1.99616 -0.99257 -3.06981 1.14903 -3.13935 0.00115 -0.00266 3.13784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.007565 0.001532 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.227655e-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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 12 13 14 14 14 12 11 6 8 11 5 6 15 16 7 17 18 19 20 8 9 10 12 21 13 22 14 13 23 24 25 26 1.9669 1.2685 1.4886 1.4459 1.4109 1.5384 1.5396 1.1053 1.106 1.526 1.1093 1.1057 1.109 1.0967 1.431 1.4159 1.424 1.4037 1.0953 1.4083 1.0891 1.532 1.4076 1.0934 1.1049 1.0998 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 5 5 5 6 6 15 4 4 4 7 7 17 3 3 3 4 4 19 5 5 8 3 3 7 7 7 12 8 8 13 2 2 3 1 1 9 10 10 12 11 11 11 24 24 25 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 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 14 14 14 8 11 11 6 15 16 15 16 16 7 17 18 17 18 18 4 19 20 19 20 20 8 9 9 7 10 10 12 21 21 13 22 22 3 14 14 9 13 13 12 23 23 24 25 26 25 26 26 115.3553 121.0552 123.576 108.8864 110.5925 110.7493 109.84 108.989 107.7617 112.0153 109.2604 110.6022 108.9886 109.5557 106.2389 110.4032 109.1085 109.3536 109.6884 110.4072 107.8291 122.9971 117.7767 119.2258 119.3366 121.6752 118.9675 120.7043 119.0213 120.2733 121.1718 119.4054 119.4085 122.8626 119.3525 117.7845 119.4964 119.7537 120.7493 119.1802 119.8475 120.9722 112.6913 106.4121 112.381 108.6716 108.3034 108.2274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 11 11 11 6 6 11 11 6 6 8 8 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 17 17 18 18 5 5 9 9 5 5 8 8 3 3 7 7 7 7 21 21 8 8 22 22 2 2 2 3 3 3 1 1 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 6 6 6 6 6 6 8 8 8 8 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 4 19 20 4 19 20 7 10 7 10 2 14 2 14 7 17 18 7 17 18 7 17 18 3 19 20 3 19 20 3 19 20 8 9 8 9 8 9 3 10 3 10 12 21 12 21 13 22 13 22 1 13 1 13 12 23 12 23 24 25 26 24 25 26 10 23 10 51.4729 -69.143 173.1385 -127.2359 112.1482 -5.5703 -18.2898 160.0381 160.3825 -21.2896 177.2468 -2.9714 -1.3527 178.4292 43.3647 -77.5034 165.893 164.1438 43.2758 -73.3279 -76.4611 162.6708 46.0672 -64.0826 56.1859 174.8772 174.6772 -65.0543 53.637 56.8289 177.0974 -64.2113 -12.1864 168.0706 108.8389 -70.9041 -135.3077 44.9493 -1.7207 179.9058 178.0187 -0.3548 179.8516 -0.5429 0.0986 179.7041 -177.9723 3.4115 0.3616 -178.2546 179.8845 0.1642 0.284 -179.4363 -0.1039 179.9554 178.5122 -1.4285 122.8494 3.8434 -114.4461 -56.9403 -175.9463 65.7642 -179.8817 0.0584 -0.1621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.02779999999984 AuxInfo=1/0/N:14,4,5,13,10,6,9,11,7,12,8,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26BrO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s3s7;s7;s8;s2s3;s1s9;s10s12;s11;s4;s4;s5;s5;s6;s6;s9;s10;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.919284 0.000000 6.177306 2.365029 0.000000 6.512843 4.882104 2.527927 0.000000 5.336426 5.175419 2.929271 1.513441 0.000000 6.972156 3.668815 1.476337 1.517997 2.473236 0.000000 4.174866 4.329729 2.485658 2.455042 1.504037 2.851950 0.000000 4.725783 2.937066 1.452072 2.833139 2.545069 2.503061 1.414361 0.000000 2.853753 5.265212 3.777221 3.701402 2.494821 4.257769 1.406586 2.451089 0.000000 4.163868 2.806036 2.506351 4.193040 3.806270 3.812846 2.407318 1.406032 2.775682 0.000000 7.040223 1.232508 1.414035 3.828601 4.318474 2.500482 3.776326 2.510277 4.945737 2.983756 0.000000 1.888017 5.182255 4.289512 4.826721 3.784721 5.131304 2.429947 2.837823 1.389288 2.417692 5.189841 0.000000 2.851540 4.112385 3.790582 5.017191 4.290703 4.948481 2.787933 2.449577 2.396766 1.399771 4.373541 1.387146 0.000000 8.488958 2.352620 2.483590 4.310541 5.106770 2.811667 4.936200 3.846734 6.223352 4.489808 1.514278 6.621369 5.876316 0.000000 7.394644 5.776987 3.455788 1.095593 2.153604 2.155143 3.415865 3.897116 4.569401 5.274484 4.642808 5.789662 6.076296 4.840766 0.000000 6.462394 5.053892 2.848642 1.097810 2.155130 2.152772 2.728486 3.019728 3.824902 4.205050 4.097043 4.828801 4.975256 4.671232 1.765888 0.000000 5.730811 5.419366 3.288059 2.164787 1.096357 2.754660 2.133470 3.046959 2.991237 4.291212 4.546572 4.253111 4.775029 5.198499 2.493043 3.072850 0.000000 5.269980 6.170671 3.936577 2.137231 1.096245 3.423524 2.152247 3.405428 2.625692 4.523548 5.345279 3.991631 4.760016 6.139039 2.479151 2.457342 1.773204 0.000000 7.392912 3.986134 2.081890 2.153772 2.770824 1.097371 3.312385 3.066974 4.669260 4.358766 2.827609 5.588965 5.459924 2.857357 2.452181 3.058906 2.600714 3.764399 0.000000 7.877281 3.884620 2.104867 2.130363 3.414234 1.094814 3.820838 3.332319 5.212685 4.511387 2.687159 6.026721 5.731370 2.547400 2.480906 2.426561 3.760602 4.241003 1.766395 0.000000 2.966221 6.299687 4.643079 4.038638 2.672496 4.865304 2.159787 3.430940 1.088504 3.864150 5.892524 2.150307 3.384911 7.081599 4.719312 4.190661 3.065390 2.393882 5.199624 5.827706 0.000000 4.953471 2.167835 2.796632 4.882828 4.724506 4.242377 3.415610 2.193132 3.854494 1.082507 2.748462 3.361667 2.103609 4.233450 5.953579 4.844099 5.183835 5.502416 4.789741 4.757872 4.942779 0.000000 2.979572 4.496248 4.651819 6.062515 5.377861 5.910900 3.874988 3.421267 3.390174 2.147017 5.004973 2.157091 1.087453 6.516338 7.133393 5.964620 5.846008 5.824973 6.423952 6.630753 4.294058 2.386653 0.000000 8.696853 3.107817 2.738843 4.166002 4.900077 2.673921 4.964824 4.089957 6.284340 4.930845 2.162892 6.839137 6.258883 1.092464 4.526903 4.754440 4.782470 5.946354 2.307670 2.547887 7.041121 4.854506 6.989190 0.000000 9.111915 2.447739 3.392582 5.393332 6.119020 3.892861 5.823874 4.631855 7.037802 5.033386 2.141068 7.286779 6.401997 1.094999 5.931774 5.731088 6.166356 7.168664 3.865050 3.624444 7.947310 4.576340 6.905020 1.765082 0.000000 8.937197 3.020519 2.839152 4.240644 5.301310 2.871608 5.263535 4.246130 6.593195 4.957923 2.151743 7.057073 6.348797 1.092861 4.677539 4.418868 5.540846 6.245297 3.156214 2.208856 7.415889 4.714848 7.009446 1.797836 1.768979 0.000000 1.1914616 0.2403589 0.2025709 -9.94760 -9.92231 -9.91591 -9.91113 -9.91101 -9.90752 -9.90128 -9.90070 -0.97069 -0.88183 -0.80618 -0.76370 -0.74766 -0.69511 -0.69086 -0.66364 -0.62821 -0.58205 -0.57402 -0.53134 -0.50384 -0.46878 -0.45588 -0.44244 -0.42779 -0.42082 -0.40895 -0.39830 -0.39044 -0.38356 -0.36759 -0.36580 -0.35324 -0.34765 -0.33223 -0.33018 -0.32460 -0.31306 -0.30131 -0.28767 -0.25140 -0.24347 -0.22806 -0.20418 -0.19157 -0.04862 -0.04145 -0.02139 -0.00762 0.04529 0.05344 0.05775 0.06559 0.07832 0.08303 0.09675 0.10349 0.10889 0.12255 0.12915 0.14267 0.14889 0.15780 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.73966 -14.05104 -10.00657 -9.95546 -9.95005 -9.94760 -9.92231 -9.91591 -9.91113 -9.91101 -9.90752 -9.90128 -9.90070 -0.97069 -0.88183 -0.80618 -0.76370 -0.74766 -0.69511 -0.69086 -0.66364 -0.62821 -0.58205 -0.57402 -0.53134 -0.50384 -0.46878 -0.45588 -0.44244 -0.42779 -0.42082 -0.40895 -0.39830 -0.39044 -0.38356 -0.36759 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0.92094 0.93377 0.78059 -0.03587 0.11113 0.21667 1.17416 0.81423 0.72795 0.71559 0.87474 0.95552 0.92658 0.16825 0.23671 0.20333 0.51615 0.26190 0.51511 0.25040 0.51521 0.25211 0.51758 0.24155 0.51955 0.25303 0.52052 0.24245 0.51692 0.23020 0.50931 0.18285 0.51629 0.23388 0.51317 0.25341 0.50783 0.21902 0.51093 0.25430 3.1616 -4.6497 -0.0905 5.6235 -91.9602 -90.9460 -92.9343 -6.0667 0.2250 -1.5400 -0.0134 1.0008 -0.9875 -6.0667 0.2250 -1.5400 171.2250 -32.5261 -2.5744 16.3814 -16.1643 -0.4226 46.4490 -4.1756 -4.4756 2.7667 -3902.2952 -1178.4392 -155.9655 102.9786 5.2631 23.3363 -8.7553 10.7336 0.4799 -863.7772 -695.3595 -224.4743 -1.0745 6.1731 29.3692 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 0 242.02779999999984 AuxInfo=1/0/N:14,4,5,13,10,6,9,11,7,12,8,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26BrO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s3s7;s7;s8;s2s3;s1s9;s10s12;s11;s4;s4;s5;s5;s6;s6;s9;s10;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.963797 0.000000 6.243841 2.354124 0.000000 6.752143 4.676517 2.486814 0.000000 5.428334 5.147368 2.970821 1.538384 0.000000 6.989336 3.700852 1.488610 1.539580 2.504045 0.000000 4.261538 4.284405 2.483168 2.540738 1.526013 2.816496 0.000000 4.798503 2.902317 1.445933 2.904178 2.599061 2.479949 1.431033 0.000000 2.925363 5.221579 3.773882 3.838122 2.519393 4.216998 1.415897 2.455851 0.000000 4.248971 2.786488 2.506131 4.322834 3.884812 3.789181 2.459532 1.423955 2.812016 0.000000 7.140889 1.268494 1.410873 3.637808 4.334347 2.524559 3.777547 2.517485 4.958119 3.006661 0.000000 1.966872 5.144983 4.277097 4.982825 3.824388 5.079039 2.450473 2.831655 1.403706 2.428505 5.206220 0.000000 2.932210 4.097632 3.796124 5.190250 4.370941 4.920662 2.846366 2.467169 2.443802 1.408298 4.407849 1.407600 0.000000 8.621612 2.420982 2.520434 4.103673 5.181690 2.894831 4.984316 3.886666 6.281928 4.516955 1.531973 6.668874 5.922057 0.000000 7.605293 5.630835 3.440836 1.105345 2.187366 2.178815 3.483446 3.957936 4.683550 5.381820 4.504699 5.918924 6.221266 4.684848 0.000000 6.984539 4.506801 2.700447 1.105994 2.189845 2.168328 2.940636 3.154286 4.172889 4.474780 3.583884 5.228140 5.363595 4.032401 1.786304 0.000000 5.639761 5.858764 3.583493 2.173250 1.109303 2.886377 2.158907 3.234644 2.880289 4.445363 4.983696 4.187034 4.835117 5.737830 2.418194 3.083249 0.000000 5.426595 5.886710 3.871488 2.187776 1.105725 3.464422 2.163546 3.385592 2.709319 4.549624 5.159691 4.068853 4.831118 6.014202 2.625327 2.456554 1.771777 0.000000 6.969316 4.306026 2.127619 2.179615 2.707608 1.109023 3.012361 2.817008 4.280034 4.021524 3.188678 5.134494 5.041877 3.535333 2.547978 3.087429 2.656833 3.775506 0.000000 8.044846 3.853242 2.121478 2.179555 3.465755 1.096672 3.878060 3.401402 5.288726 4.609403 2.588002 6.114072 5.845326 2.333526 2.479325 2.534114 3.830194 4.324454 1.782523 0.000000 3.022973 6.255221 4.650156 4.179219 2.687260 4.837907 2.170078 3.445360 1.095319 3.907314 5.908602 2.172626 3.435900 7.152856 4.845420 4.544718 2.850635 2.530901 4.843540 5.905591 0.000000 5.094327 2.106326 2.733277 4.948209 4.769479 4.163972 3.445897 2.176389 3.900889 1.089102 2.697407 3.413984 2.162342 4.158925 5.997861 5.024476 5.340728 5.486604 4.438879 4.790829 4.996124 0.000000 3.045355 4.520790 4.674324 6.252551 5.464239 5.894245 3.939712 3.453697 3.438187 2.170583 5.065876 2.181929 1.093365 6.575274 7.293777 6.385621 5.906482 5.901106 5.998645 6.765840 4.343939 2.487356 0.000000 8.947595 3.184426 2.837555 4.243227 5.319306 2.849740 5.234244 4.220465 6.551071 4.917301 2.207628 6.997429 6.303597 1.104876 4.663228 4.429646 5.672665 6.253842 3.175568 2.185318 7.382944 4.610394 6.979409 0.000000 9.215095 2.466085 3.398520 5.157876 6.189824 3.973514 5.853558 4.636797 7.076249 5.005887 2.123328 7.302596 6.398496 1.099776 5.763701 4.993281 6.781300 6.995980 4.578501 3.426569 8.005559 4.430771 6.908444 1.791167 0.000000 9.021894 3.135667 2.893247 3.818080 5.102817 2.925641 5.165987 4.274839 6.518876 5.103167 2.204345 7.067730 6.470631 1.105603 4.266809 3.557393 5.731222 5.808222 3.756577 2.156238 7.291816 4.890445 7.206446 1.791749 1.786760 0.000000 1.1944468 0.2333028 0.1979773 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5778 NPrTT= 28995 LenC2= 5515 LenP2D= 19007. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 5.38D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -568.696334017683 -568.631933302707 0.064400714976 -568.882577988865 -0.250644686158 -568.919254105589 -0.036676116723 -568.990575253186 -0.071321147597 -568.992949223154 -0.002373969968 -568.993283210140 -0.000333986986 -568.993340159757 -0.000056949617 -568.993342667370 -0.000002507613 -568.993342939583 -0.000000272213 -568.993342954657 -0.000000015075 -568.993342959582 -0.000000004924 -568.993342959703 -0.000000000121 -568.993342959730 -0.000000000027 -568.993342959727 0.000000000003 -568.993342960 15 5.579851306716e+02 -3.006694244884e+03 1.035894472626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=96172682. IVT= 102257 IEndB= 102257 NGot= 939524096 MDV= 845638480 LenX= 845638480 LenY= 845610814 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.24388689e+00 -1.82932079e+00 -3.55923837e-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 35 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.028507031 0.002600483 0.001365748 -0.025329635 0.042892120 -0.002607368 -0.022210905 0.009735200 -0.004171475 0.001716623 0.001035668 -0.001431454 -0.005355319 -0.001273061 -0.003428350 0.014663982 -0.001036299 0.002443500 -0.006861989 -0.008153101 0.006368226 0.012660874 0.000877520 -0.004012361 0.002921405 -0.007512850 -0.000838116 -0.002024428 0.014913338 -0.005300695 0.018895847 -0.034434424 0.003130613 0.008832879 -0.002316903 0.000959517 0.002797365 0.011045929 -0.001884823 0.003784208 -0.002736815 0.001084525 0.006444201 -0.003765700 0.000836934 -0.002147475 0.000355934 -0.005295605 0.003045086 -0.004305570 0.006969507 -0.006176127 -0.002656887 0.001624624 0.003095350 -0.006247040 0.006737987 0.005760635 0.001253256 -0.002263803 -0.001375942 -0.004528604 0.000281293 0.008907151 0.000594543 0.002196718 -0.001944130 0.003964883 -0.000940105 0.004299834 -0.008331770 0.003000093 -0.002043787 0.004447259 -0.000647420 0.006151329 -0.006417109 -0.004177708 0.042892120 0.009688992 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -569.002916116482 -569.003930943123 -0.001014826641 -569.003896766579 0.000034176544 -569.003938225898 -0.000041459319 -569.003939078287 -0.000000852388 -569.003939418635 -0.000000340348 -569.003939440096 -0.000000021461 -569.003939441309 -0.000000001213 -569.003939441604 -0.000000000294 -569.003939441607 -0.000000000003 -569.003939441620 -0.000000000013 -569.003939442 11 5.573172776225e+02 -2.992020956254e+03 1.028969638428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=96172682. IVT= 102257 IEndB= 102257 NGot= 939524096 MDV= 845638480 LenX= 845638480 LenY= 845610814 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= 13695 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.739525 -14.053406 -10.011054 -9.958644 -9.957613 -9.953029 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0.537478 0.561019 0.585609 0.614676 0.629283 0.647095 0.670073 0.695708 0.723211 0.742934 0.761024 0.787548 0.787763 0.818913 0.860989 0.873092 0.921268 0.935695 0.945200 0.960745 0.981487 0.999448 1.015952 1.023808 1.049675 1.072361 1.094892 1.105215 1.109763 1.145615 1.162948 1.195086 1.237787 1.262472 1.317418 1.330609 1.405454 1.446265 1.490387 1.665363 7.583190 22.295872 22.408061 22.509028 22.545629 22.579448 22.598563 22.613850 22.663243 22.678255 22.706446 22.780847 31.514695 41.546651 29.117334 22.046113 15.958904 15.955950 15.956856 15.957800 15.954878 15.957662 15.956233 15.953461 15.954527 15.954846 15.953758 2.420436 2.027690 1.402267 1.190609 1.231330 1.377692 1.601712 1.551533 1.579530 1.481736 1.513667 1.473427 1.369579 1.316728 1.262044 1.207657 1.337881 1.154127 1.279129 1.275639 1.087733 1.294131 1.194956 1.260828 1.361422 1.686964 1.374456 1.228341 1.279152 1.378308 1.446685 1.200511 0.762566 1.255956 1.194469 2.332620 1.586806 1.754176 1.392489 1.429789 1.900116 0.309638 0.411968 0.483910 1.095229 1.120891 1.533989 1.483439 1.075043 1.234440 1.546700 1.172406 1.284429 1.329043 1.416446 1.072461 1.101954 1.343947 1.257658 1.442262 1.345832 1.564508 1.601442 1.574432 1.273951 1.239412 1.528612 1.441799 1.406396 1.363288 1.453485 1.610650 1.306696 1.298384 1.426149 1.915380 1.817112 1.486255 1.592495 1.828382 1.936363 1.652926 1.942383 1.978131 1.929092 1.688417 2.054479 1.878374 1.968852 1.857782 2.355749 1.954317 1.681949 1.349177 2.115340 2.457698 2.167953 1.844623 1.786616 2.256345 2.756542 3.333103 2.034290 2.239118 2.182920 2.213614 2.028733 2.303129 2.489513 2.562952 2.164316 2.289564 2.881725 3.029866 2.905487 2.922730 2.827182 2.954637 2.988211 2.963460 2.887108 2.847448 2.860560 2.615931 2.642345 2.702868 2.663771 2.806735 2.819573 3.023638 2.649924 2.637973 2.771449 2.839485 2.875322 2.919250 4.046365 5.080784 3.389822 57.406263 57.405273 57.410470 57.406789 57.403966 57.396816 57.388940 57.383012 57.396926 57.395339 57.383561 80.071678 105.846114 5.573172776225D+02 PT6769.700S 2017-06-17T08:34:33.000+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 Br O N C C C C C C C C C C C H H H H H H H H H H H H 0.011335 -0.236995 -0.208678 -0.444677 -0.554508 -0.383537 0.368039 0.242862 -0.365788 -0.313948 0.192410 -0.260119 -0.195681 -0.797051 0.221950 0.234494 0.232688 0.240869 0.227423 0.237026 0.252882 0.307845 0.249827 0.233419 0.273149 0.234764 0.00000 -9.95303 -9.92996 -9.91865 -9.91853 -9.91715 -9.91515 -9.90998 -9.90739 -0.95476 -0.87728 -0.79674 -0.75215 -0.74008 -0.69369 -0.68955 -0.66234 -0.62842 -0.58003 -0.57358 -0.53436 -0.50081 -0.46784 -0.45059 -0.43749 -0.42572 -0.41626 -0.40836 -0.39933 -0.38680 -0.38488 -0.36675 -0.36342 -0.35620 -0.34506 -0.32948 -0.32364 -0.32049 -0.31424 -0.30657 -0.28028 -0.25063 -0.24196 -0.22976 -0.20474 -0.19437 -0.05640 -0.04719 -0.04241 -0.01516 0.04588 0.05301 0.05773 0.06659 0.07556 0.07621 0.09408 0.09992 0.10506 0.10761 0.12361 0.14019 0.14283 0.14827 0.16007 0.16210 0.16643 0.17935 0.18124 0.19094 0.19519 0.21170 0.22149 0.22990 0.23356 0.24397 0.25126 0.26955 0.27177 0.27418 0.29327 0.30029 0.31335 0.31623 0.32595 0.34105 0.34278 0.35005 0.36100 0.36505 0.37815 0.38463 0.39299 0.39600 0.40713 0.41839 0.41955 0.42680 0.43258 0.43680 0.46040 0.46699 0.46771 0.47904 0.49264 0.49866 0.52888 0.53748 0.56102 0.58561 0.61468 0.62928 0.64709 0.67007 0.69571 0.72321 0.74293 0.76102 0.78755 0.78776 0.81891 0.86099 0.87309 0.92127 0.93569 0.94520 0.96075 0.98149 0.99945 1.01595 1.02381 1.04968 1.07236 1.09489 1.10522 1.10976 1.14562 1.16295 1.19509 1.23779 1.26247 1.31742 1.33061 1.40545 1.44627 1.49039 1.66536 7.58319 22.29587 22.40806 22.50903 22.54563 22.57945 22.59856 22.61385 22.66324 22.67826 22.70645 22.78085 31.51470 41.54665 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.73953 -14.05341 -10.01105 -9.95864 -9.95761 -9.95303 -9.92996 -9.91865 -9.91853 -9.91715 -9.91515 -9.90998 -9.90739 -0.95476 -0.87728 -0.79674 -0.75215 -0.74008 -0.69369 -0.68955 -0.66234 -0.62842 -0.58003 -0.57358 -0.53436 -0.50081 -0.46784 -0.45059 -0.43749 -0.42572 -0.41626 -0.40836 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-0.01817 -0.03296 -0.09189 0.02351 0.01107 0.00575 -0.06218 -0.12384 -0.02313 0.00446 0.00174 -0.01383 0.01640 0.00334 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 16 H 1S 2S 17 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|16 H 1S|2S|17 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 1.21367 0.78415 0.93676 1.36746 1.35600 0.18460 0.54055 0.56109 0.00899 0.03138 0.02253 1.13252 0.85920 0.97165 0.86872 1.31156 1.04726 1.01974 0.42691 0.25981 0.37567 1.15920 0.83104 0.81896 0.73437 0.95353 0.97826 1.14351 0.09132 0.10997 0.38660 1.17426 0.81425 0.72199 0.62692 0.86589 0.89691 0.90726 0.07542 0.14477 0.17956 1.17424 0.81419 0.72253 0.64832 0.87964 0.87564 0.92728 0.11866 0.13785 0.22373 1.17430 0.81423 0.73154 0.65439 0.94178 0.77718 0.92245 0.16943 0.04908 0.18853 1.17436 0.81394 0.75220 0.39833 0.91320 0.89344 0.78298 -0.17126 -0.10778 0.22292 1.17435 0.81395 0.75612 0.37874 0.80269 0.95015 0.82399 -0.07794 -0.09123 0.21043 1.17434 0.81398 0.74910 0.56430 0.92012 0.92553 0.78591 0.03059 0.12139 0.23144 1.17436 0.81401 0.75490 0.54769 0.92820 0.94102 0.75283 0.04289 0.13794 0.23427 1.17458 0.81417 0.79311 0.24826 0.89391 0.82835 0.74347 0.06472 0.06602 0.15540 1.17452 0.81398 0.74577 0.68125 0.75109 0.95028 0.82688 -0.02526 0.05069 0.27127 1.17438 0.81406 0.75363 0.54193 0.91408 0.93385 0.77169 -0.03075 0.10542 0.22915 1.17419 0.81427 0.72453 0.72918 0.86153 0.94973 0.92482 0.16574 0.27175 0.20392 0.51279 0.27394 0.51168 0.25960 0.51070 0.26203 0.51219 0.24888 0.51268 0.25516 0.51929 0.23352 0.51312 0.23699 0.50511 0.18592 0.51229 0.23753 0.50667 0.25399 0.50548 0.22119 0.50634 0.25580 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 Br O N C C C C C C C C C C C H H H H H H H H H H H H -0.007165 -0.273024 -0.206765 -0.407215 -0.522088 -0.422912 0.327662 0.258746 -0.316696 -0.328107 0.218006 -0.240453 -0.207440 -0.819664 0.213270 0.228719 0.227271 0.238926 0.232161 0.247193 0.249895 0.308969 0.250175 0.239340 0.273334 0.237860 0.00000 1.38193147e+00 -1.80386119e+00 4.87360404e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5125 -4.5850 1.2387 5.9071 -92.1466 -89.8033 -94.7627 -5.4413 2.6508 2.7666 0.0909 2.4343 -2.5252 -5.4413 2.6508 2.7666 188.8789 -26.6795 3.7333 19.8305 -17.1821 3.1899 46.3532 -7.9180 9.2700 4.2651 -4009.1429 -1167.3755 -166.8994 124.1878 58.9503 53.6470 36.1705 59.1112 20.0194 -874.7088 -726.4195 -233.1508 16.8075 33.8890 33.1743 0 -569.0039394 5.165E-9 9.804E-6 0.0676131,1.8098057,-1.8774188,-4.0454821,1.970831,2.0569324 C01 [X(C11H12Br1N1O1)] 1.3819315 -1.8038612 0.4873604 @ -0.000004497 0.000003723 0.000004246 -0.000012938 0.000014662 -0.000013889 0.000014618 0.000014034 0.000002461 0.000004117 0.000025653 0.000020473 -0.000024195 0.000008689 -0.000006628 -0.000012852 -0.000002519 -0.000007993 -0.000004780 -0.000010695 0.000016188 0.000003332 -0.000002392 -0.000021460 0.000001848 0.000002534 0.000000763 -0.000009346 -0.000007081 -0.000011240 0.000021122 -0.000010754 0.000009728 0.000005672 -0.000001409 0.000003250 0.000007802 0.000009075 0.000005195 0.000003235 0.000010764 0.000017021 -0.000003231 -0.000012984 0.000003481 0.000002538 -0.000008034 0.000002314 0.000001665 -0.000003163 0.000005588 -0.000001826 0.000000472 0.000002722 0.000008539 0.000002886 0.000001593 0.000010626 -0.000004326 -0.000022179 -0.000002787 0.000001592 0.000010322 0.000004815 -0.000001044 0.000006013 0.000000592 0.000001944 0.000002381 0.000000510 -0.000012155 -0.000009331 -0.000007066 -0.000007652 -0.000009148 -0.000007513 -0.000011821 -0.000011870 242.02779999999984 AuxInfo=1/0/N:14,4,5,13,10,6,9,11,7,12,8,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26BrO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s3s7;s7;s8;s2s3;s1s9;s10s12;s11;s4;s4;s5;s5;s6;s6;s9;s10;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000089622 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H12BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.02779999999984 0 1 AuxInfo=1/0/N:14,4,5,13,10,6,9,11,7,12,8,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26BrO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s3s7;s7;s8;s2s3;s1s9;s10s12;s11;s4;s4;s5;s5;s6;s6;s9;s10;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5988.inp" -scrdir="/scratch/" chk=000089622-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 000089622 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 79 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 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 3 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000212 0.000062 0.042259 0.012346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.436330e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 836.7301102814 165 379 165 50 50 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 26 26 26 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 0 242.02779999999984 AuxInfo=1/0/N:14,4,5,13,10,6,9,11,7,12,8,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26BrO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s3s7;s7;s8;s2s3;s1s9;s10s12;s11;s4;s4;s5;s5;s6;s6;s9;s10;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.963797 0.000000 6.243841 2.354124 0.000000 6.752144 4.676517 2.486814 0.000000 5.428334 5.147367 2.970821 1.538384 0.000000 6.989337 3.700851 1.488609 1.539580 2.504045 0.000000 4.261538 4.284404 2.483167 2.540738 1.526013 2.816496 0.000000 4.798503 2.902316 1.445933 2.904178 2.599061 2.479950 1.431032 0.000000 2.925363 5.221578 3.773882 3.838123 2.519394 4.216998 1.415897 2.455851 0.000000 4.248971 2.786487 2.506130 4.322834 3.884812 3.789181 2.459532 1.423955 2.812016 0.000000 7.140890 1.268494 1.410873 3.637808 4.334347 2.524558 3.777546 2.517485 4.958118 3.006660 0.000000 1.966872 5.144982 4.277097 4.982825 3.824388 5.079040 2.450473 2.831654 1.403705 2.428505 5.206220 0.000000 2.932210 4.097632 3.796124 5.190251 4.370941 4.920662 2.846366 2.467168 2.443802 1.408299 4.407849 1.407600 0.000000 8.621613 2.420983 2.520434 4.103672 5.181689 2.894830 4.984316 3.886667 6.281928 4.516955 1.531973 6.668874 5.922058 0.000000 7.605293 5.630835 3.440836 1.105344 2.187366 2.178815 3.483446 3.957936 4.683550 5.381820 4.504699 5.918924 6.221266 4.684848 0.000000 6.984539 4.506801 2.700447 1.105994 2.189845 2.168328 2.940636 3.154286 4.172889 4.474780 3.583884 5.228140 5.363595 4.032401 1.786304 0.000000 5.639761 5.858764 3.583494 2.173251 1.109304 2.886378 2.158908 3.234645 2.880289 4.445363 4.983696 4.187034 4.835117 5.737830 2.418194 3.083250 0.000000 5.426595 5.886710 3.871488 2.187776 1.105725 3.464422 2.163547 3.385592 2.709319 4.549624 5.159691 4.068853 4.831118 6.014202 2.625326 2.456555 1.771777 0.000000 6.969316 4.306026 2.127619 2.179615 2.707608 1.109024 3.012361 2.817008 4.280034 4.021524 3.188678 5.134494 5.041877 3.535333 2.547978 3.087430 2.656833 3.775506 0.000000 8.044847 3.853242 2.121478 2.179555 3.465755 1.096671 3.878060 3.401402 5.288726 4.609402 2.588002 6.114072 5.845327 2.333526 2.479325 2.534114 3.830194 4.324454 1.782524 0.000000 3.022973 6.255221 4.650156 4.179219 2.687260 4.837907 2.170078 3.445360 1.095320 3.907315 5.908602 2.172626 3.435900 7.152856 4.845419 4.544718 2.850635 2.530900 4.843540 5.905591 0.000000 5.094327 2.106325 2.733276 4.948208 4.769479 4.163972 3.445897 2.176388 3.900888 1.089102 2.697407 3.413983 2.162341 4.158925 5.997861 5.024476 5.340728 5.486604 4.438879 4.790829 4.996124 0.000000 3.045356 4.520790 4.674325 6.252551 5.464240 5.894245 3.939712 3.453697 3.438187 2.170584 5.065876 2.181929 1.093365 6.575274 7.293777 6.385622 5.906483 5.901107 5.998645 6.765840 4.343939 2.487356 0.000000 8.947596 3.184426 2.837555 4.243227 5.319306 2.849740 5.234244 4.220466 6.551071 4.917301 2.207627 6.997429 6.303597 1.104875 4.663229 4.429646 5.672666 6.253842 3.175568 2.185318 7.382944 4.610394 6.979409 0.000000 9.215095 2.466085 3.398520 5.157876 6.189823 3.973513 5.853557 4.636797 7.076249 5.005887 2.123327 7.302595 6.398496 1.099776 5.763701 4.993281 6.781300 6.995980 4.578501 3.426569 8.005559 4.430770 6.908444 1.791167 0.000000 9.021894 3.135667 2.893247 3.818079 5.102816 2.925640 5.165987 4.274839 6.518876 5.103166 2.204345 7.067730 6.470631 1.105602 4.266809 3.557392 5.731223 5.808222 3.756578 2.156239 7.291815 4.890444 7.206445 1.791749 1.786760 0.000000 C11H12BrNO 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 0 242.02779999999984 AuxInfo=1/0/N:14,4,5,13,10,6,9,11,7,12,8,1,3,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:26BrO1NCCCC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s3s7;s7;s8;s2s3;s1s9;s10s12;s11;s4;s4;s5;s5;s6;s6;s9;s10;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1944470 0.2333028 0.1979773 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= 5778 NPrTT= 28995 LenC2= 5515 LenP2D= 19007. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 165 RedAO= T EigKep= 5.38D-04 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -568.722441754934 -568.610692908576 0.111748846358 -568.876773733658 -0.266080825082 -568.927915565056 -0.051141831398 -569.001026271289 -0.073110706232 -569.003418414737 -0.002392143449 -569.003838611204 -0.000420196467 -569.003898926609 -0.000060315405 -569.003903875898 -0.000004949289 -569.003904242919 -0.000000367021 -569.003904268428 -0.000000025509 -569.003904272289 -0.000000003861 -569.003904272770 -0.000000000481 -569.003904272835 -0.000000000064 -569.003904272852 -0.000000000017 -569.003904273 15 5.573172548445e+02 -2.992020837539e+03 1.028969568140e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=96172954. IVT= 102529 IEndB= 102529 NGot= 939524096 MDV= 845638208 LenX= 845638208 LenY= 845610542 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523667 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=96078318. 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= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 79 vectors produced by pass 0 Test12= 7.10D-15 1.23D-09 XBig12= 3.92D+02 1.30D+01. AX will form 79 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.10D-15 1.23D-09 XBig12= 9.97D+01 2.05D+00. 78 vectors produced by pass 2 Test12= 7.10D-15 1.23D-09 XBig12= 8.07D-01 1.74D-01. 78 vectors produced by pass 3 Test12= 7.10D-15 1.23D-09 XBig12= 8.85D-04 3.97D-03. 51 vectors produced by pass 4 Test12= 7.10D-15 1.23D-09 XBig12= 9.95D-08 5.35D-05. 5 vectors produced by pass 5 Test12= 7.10D-15 1.23D-09 XBig12= 5.54D-12 3.28D-07. 2 vectors produced by pass 6 Test12= 7.10D-15 1.23D-09 XBig12= 1.45D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 371 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.242 2.269 143.475 -1.120 0.679 72.868 362.120 11.034 291.639 -1.671 8.126 119.900 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1348.700S 2017-06-17T08:40:16.000+02:00 -18.73954 -14.05341 -10.01106 -9.95864 -9.95761 -9.95302 -9.92996 -9.91864 -9.91853 -9.91715 -9.91515 -9.90998 -9.90739 -0.95477 -0.87729 -0.79674 -0.75215 -0.74008 -0.69370 -0.68956 -0.66234 -0.62842 -0.58003 -0.57358 -0.53436 -0.50081 -0.46784 -0.45059 -0.43749 -0.42572 -0.41626 -0.40836 -0.39932 -0.38680 -0.38488 -0.36675 -0.36342 -0.35620 -0.34507 -0.32948 -0.32364 -0.32049 -0.31424 -0.30657 -0.28028 -0.25061 -0.24197 -0.22976 -0.20475 -0.19437 -0.05640 -0.04720 -0.04241 -0.01516 0.04586 0.05296 0.05770 0.06658 0.07556 0.07620 0.09407 0.09992 0.10506 0.10761 0.12361 0.14018 0.14283 0.14828 0.16008 0.16210 0.16643 0.17935 0.18124 0.19094 0.19520 0.21170 0.22149 0.22989 0.23356 0.24395 0.25127 0.26954 0.27177 0.27418 0.29327 0.30031 0.31335 0.31623 0.32595 0.34105 0.34276 0.35002 0.36099 0.36506 0.37814 0.38463 0.39299 0.39601 0.40713 0.41839 0.41955 0.42679 0.43255 0.43681 0.46041 0.46696 0.46767 0.47906 0.49263 0.49866 0.52886 0.53741 0.56103 0.58560 0.61468 0.62928 0.64711 0.67007 0.69571 0.72322 0.74295 0.76104 0.78755 0.78775 0.81892 0.86099 0.87309 0.92127 0.93569 0.94521 0.96074 0.98149 0.99946 1.01594 1.02380 1.04970 1.07236 1.09490 1.10522 1.10976 1.14562 1.16297 1.19513 1.23779 1.26247 1.31742 1.33061 1.40546 1.44627 1.49041 1.66537 7.58323 22.29587 22.40805 22.50903 22.54563 22.57945 22.59856 22.61384 22.66325 22.67826 22.70645 22.78085 31.51469 41.54663 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 Br O N C C C C C C C C C C C H H H H H H H H H H H H -0.007136 -0.273031 -0.206808 -0.407181 -0.522072 -0.422868 0.327624 0.258712 -0.316686 -0.328013 0.218025 -0.240440 -0.207543 -0.819640 0.213264 0.228699 0.227257 0.238913 0.232136 0.247174 0.249906 0.308955 0.250203 0.239348 0.273346 0.237855 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 Br O N C C C C C C C C C C C -0.007136 -0.273031 -0.206808 0.034782 -0.055902 0.056443 0.327624 0.258712 -0.066780 -0.019059 0.218025 -0.240440 0.042660 -0.069091 0.00000 -1.52282470e+00 1.69911291e+00 4.40656640e-01 2.23242110e+02 2.26897761e+00 1.43474751e+02 -1.12028147e+00 6.79351709e-01 7.28684263e+01 -7.8072 -0.0006 0.0002 0.0004 1.5382 8.4226 39.0504 53.4876 77.8404 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.0478 53.4675 77.8311 135.4571 164.9977 183.5037 209.6398 234.3005 262.7546 330.5709 357.3383 375.6281 399.7830 444.4294 454.9447 469.0350 535.2580 567.2565 579.6989 580.6115 620.7636 684.7338 715.4680 798.0356 823.4673 844.6297 858.7160 894.6348 920.4575 957.3880 959.8590 1011.1125 1028.0520 1046.3503 1078.1008 1085.6113 1122.3974 1131.8482 1180.8965 1192.9128 1208.2631 1236.6484 1260.2990 1282.2535 1327.8368 1339.7624 1355.5499 1363.6062 1374.4324 1382.3280 1402.5516 1454.0859 1456.3788 1466.3920 1471.7827 1477.8889 1495.5127 1570.0792 1584.7094 1600.5103 2970.0874 2981.3808 2988.7420 3003.8883 3036.2198 3068.0486 3076.2337 3127.8083 3135.5434 3143.0056 3167.8090 3211.1822 4.2824 4.1519 3.4595 6.5676 3.4123 3.7862 9.9650 1.1358 3.0723 3.2817 3.9445 3.3522 3.5904 3.2291 4.0153 3.3985 3.5504 4.5507 3.4538 4.1857 2.7429 4.8899 3.6585 4.6275 1.4561 2.3890 1.7144 1.4537 2.5865 1.9913 1.5146 1.8374 1.6612 2.2760 2.1989 2.1104 2.8967 1.8339 1.3297 1.4712 1.9128 2.3723 1.3742 1.5285 1.5885 2.0903 1.4142 1.6369 4.0619 1.3513 3.3786 1.1537 1.1450 1.1315 1.2385 1.5416 1.0921 7.4601 6.4272 7.5751 1.0650 1.0723 1.0384 1.0619 1.0945 1.1037 1.0985 1.0975 1.0910 1.0922 1.0918 1.0938 0.0038 0.0070 0.0123 0.0710 0.0547 0.0751 0.2580 0.0367 0.1250 0.2113 0.2968 0.2787 0.3381 0.3758 0.4896 0.4405 0.5993 0.8628 0.6838 0.8314 0.6227 1.3508 1.1034 1.7364 0.5818 1.0042 0.7448 0.6855 1.2911 1.0754 0.8222 1.1068 1.0344 1.4681 1.5058 1.4655 2.1500 1.3842 1.0925 1.2335 1.6453 2.1375 1.2860 1.4806 1.6501 2.2106 1.5311 1.7932 4.5210 1.5213 3.9158 1.4373 1.4308 1.4336 1.5807 1.9839 1.4392 10.8352 9.5097 11.4328 5.5355 5.6158 5.4651 5.6453 5.9446 6.1210 6.1249 6.3258 6.3198 6.3571 6.4553 6.6453 1.1890 3.9239 1.4140 1.0708 2.5749 0.5680 0.2113 1.2338 8.5089 3.6980 2.7210 2.7895 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