Gaussian 09 GINC-KIMIK2025 CBGUSER 000231554 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.00029999999992 0 1 AuxInfo=1/0/N:8,9,6,7,5,10,3,4,2,1/E:(1,2)/rA:29BrCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s4;s4;s1s7;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12310.inp" -scrdir="/scratch/" chk=000231554.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 000231554 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 79 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 5 6 11 4 12 13 8 9 14 7 15 16 17 18 19 10 20 21 22 23 24 25 26 27 28 29 1.9742 1.543 1.5466 1.533 1.1227 1.5454 1.1065 1.1081 1.5341 1.533 1.122 1.5353 1.1073 1.1076 1.0944 1.095 1.0999 1.5208 1.1091 1.1099 1.0947 1.097 1.0947 1.0992 1.0945 1.095 1.1029 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 2 2 2 4 4 12 3 3 3 8 8 9 2 2 2 7 7 15 2 2 2 17 17 18 5 5 5 10 10 20 4 4 4 22 22 23 4 4 4 25 25 26 1 1 1 7 7 28 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 11 6 11 11 4 12 13 12 13 13 8 9 14 9 14 14 7 15 16 15 16 16 17 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 7 28 29 28 29 29 111.3069 112.0315 108.0719 111.0276 106.5339 107.5969 115.4242 109.6343 109.1922 108.8735 107.8144 105.4212 111.7757 112.1691 106.6335 110.9202 107.5714 107.4719 113.7277 108.9649 108.7064 109.7808 109.5968 105.7514 111.5688 112.0482 110.5967 107.5177 107.6641 107.2262 110.5623 110.0889 109.8214 110.4176 110.4374 105.3942 111.342 111.429 111.3716 107.4111 107.622 107.4546 111.4491 111.4781 111.2709 107.5893 107.2229 107.6154 110.6973 106.3191 106.3175 112.2907 112.2702 108.5988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 5 5 5 6 6 6 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 5 5 5 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 9 9 9 14 14 14 3 3 3 8 8 8 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 20 20 20 21 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 4 12 13 4 12 13 4 12 13 7 15 16 7 15 16 7 15 16 17 18 19 17 18 19 17 18 19 8 9 14 8 9 14 8 9 14 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 20 21 10 20 21 10 20 21 1 28 29 1 28 29 1 28 29 148.5082 -88.1341 26.898 -86.5103 36.8473 151.8794 31.8556 155.2133 -89.7546 61.9582 -60.8574 -175.6549 -63.5834 173.601 58.8035 179.5463 56.7307 -58.0668 -179.1972 -58.5799 60.9932 -54.0616 66.5557 -173.8712 62.1555 -177.2273 -57.6542 -56.3907 68.9173 -173.6896 179.851 -54.841 62.5521 65.958 -168.734 -51.3409 -176.9409 63.1605 -56.8134 57.0637 -62.8349 177.1912 -60.208 179.8935 59.9195 -57.4719 -177.7034 62.1535 68.3041 -51.9274 -172.0705 -174.3634 65.4051 -54.738 179.3286 -58.4002 57.2122 -58.3046 63.9666 179.579 57.4339 179.7051 -64.6826 179.9565 61.3029 -61.4054 57.878 -60.7755 176.5162 -58.2893 -176.9429 60.3488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 174 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 29 29 29 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= 4753 NPrTT= 22618 LenC2= 4603 LenP2D= 15749. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 2.70D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00238 0.00277 0.00318 0.00349 0.00443 0.00481 0.00507 0.03305 0.03382 0.03399 0.03661 0.03785 0.04386 0.04672 0.04714 0.04792 0.04913 0.04990 0.05116 0.05140 0.05430 0.05441 0.05456 0.05494 0.05532 0.05555 0.05593 0.07968 0.08565 0.08991 0.11960 0.12326 0.12688 0.13877 0.15203 0.15860 0.15937 0.15996 0.15997 0.16001 0.16009 0.16013 0.16055 0.16182 0.16249 0.16986 0.17032 0.18033 0.19420 0.21712 0.22196 0.22464 0.23140 0.28118 0.28399 0.29014 0.29080 0.29322 0.29859 0.30561 0.31010 0.31567 0.31881 0.32649 0.32764 0.32822 0.32901 0.32913 0.33099 0.33362 0.33375 0.33803 0.34051 0.34139 0.34260 0.34271 0.34288 0.34308 0.34396 0.35997 RFO step: Lambda=-7.80258405D-08. 1 2 3 0.00218008 0.00000195 0.00000000 0.00000119 0.00000043 0.00000043 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.85754 2.95286 2.94573 2.92856 2.09841 2.94693 2.09625 2.09762 2.92742 2.92523 2.10017 2.93590 2.09766 2.09786 2.09173 2.08982 2.08578 2.88834 2.08918 2.08758 2.09014 2.09143 2.09073 2.09071 2.09039 2.09042 2.08138 2.08144 1.95282 1.95868 1.88505 1.94281 1.84342 1.87460 2.03111 1.90385 1.90467 1.89658 1.86722 1.85213 1.95247 1.97913 1.85023 1.93317 1.86998 1.87170 1.99620 1.89306 1.90244 1.90384 1.90113 1.86260 1.94163 1.94151 1.94016 1.88257 1.88256 1.87246 1.92706 1.92203 1.92257 1.91104 1.90916 1.87110 1.93475 1.94578 1.94114 1.87343 1.88377 1.88213 1.94392 1.93002 1.94523 1.87402 1.88449 1.88340 1.94571 1.82104 1.82080 1.96977 1.96998 1.92521 2.39243 -1.73814 0.27820 -1.69220 0.46040 2.47674 0.37083 2.52343 -1.74341 1.11271 -1.01629 -3.03797 -1.09449 3.05969 1.03802 -3.12369 1.03049 -0.99118 3.14045 -1.04344 1.04208 -0.93876 1.16054 -3.03713 1.07124 -3.11264 -1.02713 -1.17862 1.02304 3.07195 2.94819 -1.13333 0.91558 0.95538 -3.12614 -1.07723 -3.06827 1.12895 -0.97235 0.98838 -1.09758 3.08430 -1.04765 -3.13361 1.04827 -1.15833 3.04252 0.94751 1.05354 -1.02880 -3.12381 3.08851 1.00617 -1.08884 -3.06325 -0.95075 1.10944 -0.94015 1.17235 -3.05065 1.08672 -3.08397 -1.02378 -3.12740 1.11293 -1.08471 1.03676 -1.00610 3.07944 -1.00892 -3.05178 1.03376 -0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00002 -0.00006 0.00001 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0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00010 -0.00009 -0.00004 -0.00007 0.00006 -0.00011 -0.00001 -0.00001 -0.00003 -0.00009 0.00000 -0.00003 0.00000 0.00000 -0.00003 -0.00005 0.00003 0.00000 -0.00001 0.00004 -0.00002 0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00012 -0.00006 -0.00010 -0.00003 -0.00002 0.00008 -0.00036 0.00002 0.00019 0.00004 0.00018 -0.00005 -0.00001 -0.00022 0.00021 0.00009 -0.00009 0.00003 0.00003 -0.00003 0.00001 0.00005 -0.00005 -0.00001 0.00006 -0.00016 -0.00009 0.00006 -0.00001 0.00016 0.00002 0.00005 0.00011 -0.00008 -0.00007 -0.00003 0.00004 0.00008 -0.00007 -0.00003 0.00005 -0.00006 0.00005 0.00007 -0.00001 -0.00001 -0.00001 -0.00010 -0.00004 0.00003 0.00005 -0.00006 0.00000 0.00002 -0.00183 -0.00202 -0.00196 -0.00182 -0.00200 -0.00195 -0.00181 -0.00200 -0.00194 0.00020 0.00013 0.00016 0.00020 0.00014 0.00016 0.00013 0.00007 0.00009 -0.00016 -0.00016 -0.00013 -0.00007 -0.00007 -0.00004 -0.00006 -0.00006 -0.00003 -0.00130 -0.00137 -0.00132 -0.00111 -0.00117 -0.00112 -0.00116 -0.00122 -0.00117 0.00024 0.00021 0.00028 0.00048 0.00044 0.00051 0.00044 0.00040 0.00047 0.00154 0.00147 0.00155 0.00142 0.00136 0.00144 0.00139 0.00132 0.00140 -0.00011 -0.00017 -0.00010 -0.00008 -0.00015 -0.00008 -0.00010 -0.00016 -0.00010 0.00028 0.00030 0.00032 0.00026 0.00028 0.00030 0.00039 0.00040 0.00042 -0.00001 0.00004 0.00015 0.00005 -0.00002 -0.00002 0.00001 -0.00001 -0.00007 -0.00009 0.00003 -0.00006 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00004 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00006 0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00009 0.00004 -0.00003 -0.00017 0.00003 0.00010 -0.00003 -0.00004 0.00006 -0.00006 -0.00004 0.00009 -0.00005 0.00006 0.00004 -0.00008 -0.00008 0.00010 0.00000 0.00000 -0.00009 0.00001 -0.00003 -0.00001 -0.00010 0.00016 0.00001 -0.00001 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-0.00004 -0.00001 -0.00005 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00015 0.00003 -0.00006 -0.00006 -0.00020 0.00011 -0.00027 0.00000 0.00015 0.00011 0.00012 -0.00009 0.00008 -0.00027 0.00027 0.00013 -0.00017 -0.00005 0.00013 -0.00003 0.00001 -0.00004 -0.00004 -0.00004 0.00005 -0.00026 0.00007 0.00006 -0.00002 0.00011 0.00005 0.00005 0.00016 -0.00012 -0.00011 -0.00004 0.00001 0.00013 -0.00009 -0.00005 0.00006 -0.00007 0.00002 0.00012 -0.00003 -0.00001 -0.00001 -0.00009 -0.00010 0.00003 0.00007 -0.00001 0.00000 0.00002 -0.00191 -0.00197 -0.00200 -0.00184 -0.00190 -0.00193 -0.00172 -0.00178 -0.00181 0.00041 0.00040 0.00045 0.00029 0.00028 0.00034 0.00030 0.00029 0.00035 -0.00009 -0.00015 -0.00014 0.00009 0.00003 0.00004 -0.00011 -0.00017 -0.00016 -0.00145 -0.00142 -0.00145 -0.00134 -0.00131 -0.00134 -0.00134 -0.00131 -0.00135 0.00027 0.00024 0.00030 0.00046 0.00043 0.00048 0.00054 0.00051 0.00056 0.00145 0.00137 0.00142 0.00145 0.00138 0.00143 0.00130 0.00122 0.00127 0.00020 0.00011 0.00019 0.00022 0.00013 0.00021 0.00012 0.00004 0.00012 0.00019 0.00022 0.00021 0.00017 0.00021 0.00019 0.00035 0.00039 0.00037 3.85744 2.95281 2.94583 2.92853 2.09845 2.94680 2.09625 2.09760 2.92733 2.92505 2.10020 2.93581 2.09765 2.09785 2.09169 2.08974 2.08577 2.88837 2.08918 2.08759 2.09009 2.09143 2.09068 2.09067 2.09039 2.09041 2.08137 2.08143 1.95297 1.95871 1.88499 1.94276 1.84322 1.87471 2.03084 1.90385 1.90482 1.89669 1.86734 1.85204 1.95256 1.97886 1.85050 1.93330 1.86981 1.87165 1.99633 1.89303 1.90245 1.90380 1.90109 1.86256 1.94168 1.94125 1.94023 1.88264 1.88254 1.87257 1.92711 1.92208 1.92274 1.91093 1.90905 1.87106 1.93475 1.94591 1.94106 1.87339 1.88383 1.88206 1.94393 1.93015 1.94519 1.87400 1.88448 1.88331 1.94561 1.82108 1.82087 1.96976 1.96997 1.92523 2.39052 -1.74011 0.27620 -1.69405 0.45850 2.47481 0.36910 2.52165 -1.74522 1.11312 -1.01590 -3.03751 -1.09420 3.05997 1.03836 -3.12339 1.03078 -0.99084 3.14036 -1.04359 1.04194 -0.93867 1.16057 -3.03709 1.07114 -3.11281 -1.02728 -1.18007 1.02162 3.07050 2.94685 -1.13464 0.91424 0.95404 -3.12745 -1.07857 -3.06800 1.12919 -0.97205 0.98884 -1.09715 3.08478 -1.04711 -3.13310 1.04884 -1.15688 3.04389 0.94893 1.05500 -1.02742 -3.12238 3.08981 1.00740 -1.08756 -3.06305 -0.95063 1.10963 -0.93993 1.17249 -3.05043 1.08684 -3.08393 -1.02366 -3.12721 1.11316 -1.08451 1.03693 -1.00589 3.07963 -1.00857 -3.05139 1.03413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000013 0.008706 0.002180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.840619e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 3 5 6 11 4 12 13 8 9 14 7 15 16 17 18 19 10 20 21 22 23 24 25 26 27 28 29 2.0413 1.5626 1.5588 1.5497 1.1104 1.5594 1.1093 1.11 1.5491 1.548 1.1114 1.5536 1.11 1.1101 1.1069 1.1059 1.1037 1.5284 1.1055 1.1047 1.1061 1.1067 1.1064 1.1064 1.1062 1.1062 1.1014 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 6 2 2 2 4 4 12 3 3 3 8 8 9 2 2 2 7 7 15 2 2 2 17 17 18 5 5 5 10 10 20 4 4 4 22 22 23 4 4 4 25 25 26 1 1 1 7 7 28 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 6 11 6 11 11 4 12 13 12 13 13 8 9 14 9 14 14 7 15 16 15 16 16 17 18 19 18 19 19 10 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 7 28 29 28 29 29 111.8884 112.2241 108.0052 111.3151 105.62 107.4066 116.3739 109.0826 109.1298 108.6661 106.9839 106.1194 111.8685 113.3959 106.0102 110.7623 107.1419 107.2403 114.3736 108.4643 109.0017 109.0819 108.9266 106.7191 111.2475 111.2405 111.1627 107.8634 107.8629 107.2842 110.4126 110.1243 110.1554 109.4947 109.3865 107.206 110.8527 111.4851 111.2193 107.3398 107.9318 107.8381 111.3783 110.5823 111.4533 107.3732 107.9734 107.9111 111.4812 104.338 104.3244 112.8597 112.8713 110.3065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 5 5 5 6 6 6 11 11 11 3 3 3 6 6 6 11 11 11 3 3 3 5 5 5 11 11 11 2 2 2 12 12 12 13 13 13 3 3 3 9 9 9 14 14 14 3 3 3 8 8 8 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 20 20 20 21 21 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 4 12 13 4 12 13 4 12 13 7 15 16 7 15 16 7 15 16 17 18 19 17 18 19 17 18 19 8 9 14 8 9 14 8 9 14 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 10 20 21 10 20 21 10 20 21 1 28 29 1 28 29 1 28 137.0763 -99.5884 15.9395 -96.9562 26.3791 141.907 21.2467 144.582 -99.8901 63.7537 -58.2293 -174.0627 -62.7095 175.3075 59.4741 -178.9743 59.0428 -56.7906 179.9344 -59.7845 59.7067 -53.787 66.494 -174.0148 61.3778 -178.3411 -58.8499 -67.5301 58.6159 176.0098 168.919 -64.935 52.4589 54.7394 -179.1146 -61.7206 -175.7989 64.6844 -55.7114 56.6299 -62.8868 176.7175 -60.026 -179.5428 60.0615 -66.3672 174.3236 54.2883 60.3635 -58.9457 -178.981 176.9587 57.6495 -62.3858 -175.5111 -54.4738 63.5663 -53.8666 67.1708 -174.7891 62.2642 -176.6984 -58.6583 -179.1868 63.7663 -62.1495 59.4017 -57.6452 176.439 -57.807 -174.854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.00029999999992 AuxInfo=1/0/N:8,9,6,7,5,10,3,4,2,1/E:(1,2)/rA:29BrCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s4;s4;s1s7;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.464593 0.000000 5.751537 1.542968 0.000000 7.287604 2.610839 1.545412 0.000000 4.288540 1.546623 2.550892 3.888234 0.000000 5.755110 1.532960 2.550539 3.385641 2.538397 0.000000 2.886596 2.580725 3.093253 4.627203 1.535293 3.098664 0.000000 8.037182 3.079806 2.549680 1.534119 4.191671 4.100186 5.293267 0.000000 8.051609 3.208960 2.554634 1.532962 4.709209 3.288279 5.380998 2.526452 0.000000 1.974187 3.912771 4.480650 5.995154 2.511979 4.470552 1.520788 6.487836 6.857308 0.000000 6.380999 1.122717 2.171637 2.661428 2.154262 2.156638 3.511283 2.558023 3.250149 4.665684 0.000000 5.437821 2.180027 1.106522 2.172328 3.032974 2.633321 3.054438 3.496039 2.749379 4.508740 3.060477 0.000000 5.428541 2.175462 1.108060 2.159598 2.564932 3.449509 3.001210 2.817393 3.483019 4.157842 2.704081 1.761890 0.000000 7.582800 3.531484 2.154004 1.121958 4.628233 4.330156 5.152335 2.156747 2.154421 6.467661 3.698517 2.482481 2.390853 0.000000 4.591484 2.175172 2.789930 3.980387 1.107324 3.486672 2.175770 4.007942 5.077869 2.743748 2.444078 3.477017 2.401447 4.598797 0.000000 4.584800 2.172007 3.498343 4.699071 1.107596 2.757669 2.173608 4.822665 5.353264 2.734018 2.449276 3.989974 3.623638 5.553022 1.766017 0.000000 5.898785 2.186583 3.509026 4.331725 2.756175 1.094395 3.403091 4.805750 4.206074 4.538794 2.517521 3.681435 4.298142 5.334641 3.748055 2.518772 0.000000 5.180389 2.193027 2.815480 3.840948 2.862377 1.095040 2.839492 4.829930 3.715402 4.234105 3.091822 2.461042 3.645701 4.600895 3.880599 3.207532 1.765858 0.000000 6.779186 2.178525 2.814425 3.139294 3.496365 1.099877 4.125460 3.882692 2.580643 5.541515 2.476031 2.885961 3.870327 4.107600 4.322865 3.738014 1.771418 1.766975 0.000000 3.039396 2.826403 2.736581 4.257925 2.181036 3.478395 1.109085 5.101961 5.116127 2.172487 3.826811 2.499782 2.468504 4.561531 2.542947 3.095332 4.061178 3.099802 4.353257 0.000000 3.043800 2.813337 3.444778 4.924068 2.178202 2.734153 1.109878 5.753178 5.375346 2.173337 3.820492 3.162824 3.660671 5.510619 3.095051 2.541620 2.954760 2.185785 3.759177 1.765058 0.000000 9.099587 4.107578 3.507289 2.185035 5.279549 4.968891 6.367579 1.094732 2.766276 7.578463 3.536973 4.334592 3.792230 2.501706 5.088981 5.876512 5.668077 5.700266 4.566100 6.132387 6.788626 0.000000 8.029802 2.780516 2.840827 2.187869 3.896341 3.692786 5.191425 1.097038 2.814208 6.346367 1.931525 3.838514 3.256747 3.088832 3.809490 4.296852 4.191690 4.598686 3.486590 5.232081 5.586232 1.766536 0.000000 7.804595 3.370814 2.789096 2.185387 4.122689 4.658621 5.210400 1.094707 3.486836 6.228867 2.896976 3.800009 2.612403 2.500230 3.658575 4.807968 5.327414 5.334727 4.659783 4.971405 5.860241 1.767038 1.767008 0.000000 7.971910 2.886818 2.803732 2.188737 4.431024 2.635511 5.220905 2.860066 1.099204 6.682730 2.812864 3.068435 3.844337 3.087413 4.945303 4.874033 3.389970 3.248173 1.742726 5.180754 5.098398 3.216074 2.710216 3.862934 0.000000 9.119257 4.178504 3.511827 2.185519 5.679364 4.287529 6.435562 2.729200 1.094480 7.892128 4.023051 3.772822 4.320860 2.535891 5.952867 6.287781 5.123652 4.772269 3.479808 6.152826 6.463181 2.515639 3.086833 3.742800 1.770096 0.000000 7.891294 3.636514 2.835847 2.183302 5.054507 3.462436 5.427882 3.483016 1.094970 6.938645 3.966033 2.580932 3.769763 2.462747 5.534956 5.761816 4.456977 3.566770 2.780745 5.049819 5.283019 3.743491 3.845115 4.333531 1.766338 1.766973 0.000000 2.517401 4.251916 4.662374 6.099915 2.800205 5.111733 2.191231 6.424269 7.158747 1.102871 4.864802 4.848158 4.098475 6.484588 2.573143 3.116931 5.245255 5.009745 6.140100 2.548804 3.107393 7.500036 6.352067 5.985148 7.080866 8.136240 7.331579 0.000000 2.517424 4.245188 5.117646 6.590518 2.800752 4.631190 2.191029 6.962941 7.350074 1.102939 4.862989 5.226040 4.921710 7.194705 3.130853 2.563158 4.432904 4.493496 5.729128 3.106255 2.546544 8.055987 6.654392 6.755131 7.021396 8.378219 7.496675 1.791288 0.000000 2.2812217 0.2422295 0.2408756 -9.88501 -9.87634 -9.87632 -9.87472 -0.76526 -0.74654 -0.71319 -0.67334 -0.61934 -0.61175 -0.60129 -0.55022 -0.51519 -0.47772 -0.43340 -0.42788 -0.40512 -0.39136 -0.37841 -0.37483 -0.36875 -0.35663 -0.35315 -0.33145 -0.32556 -0.31738 -0.31139 -0.29871 -0.29191 -0.28364 -0.27414 -0.26542 -0.25692 -0.23485 -0.23447 -0.03479 0.03982 0.04269 0.05233 0.07740 0.08987 0.09628 0.11230 0.11535 0.11586 0.12433 0.12920 0.13741 0.14057 0.14512 0.15377 0.16116 0.16954 0.17423 0.18029 0.18345 0.19127 0.19633 0.21008 0.21244 0.21512 0.22177 0.23049 0.23963 0.25588 0.26330 0.26706 0.28766 0.29564 0.30162 0.31132 0.32301 0.33112 0.34163 0.35940 0.36224 0.36961 0.37724 0.39403 0.41017 0.41769 0.43280 0.45063 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2.041324 3.946678 4.514370 5.979182 2.531060 4.552079 1.528441 6.296052 6.964218 0.000000 6.468407 1.110433 2.178857 2.658853 2.143617 2.159700 3.523828 2.802606 3.015670 4.673643 0.000000 5.759063 2.192163 1.109290 2.183965 3.158836 2.601831 3.277258 3.513444 2.873043 4.717711 3.027329 0.000000 5.398928 2.193314 1.110015 2.162238 2.561689 3.440732 2.952817 2.736189 3.521822 4.058634 2.783259 1.773807 0.000000 7.698257 3.555129 2.150120 1.111363 4.652202 4.378140 5.219173 2.156336 2.156636 6.470580 3.723844 2.410464 2.447573 0.000000 4.653353 2.181309 2.796049 3.877542 1.110033 3.513120 2.184827 3.789343 4.930809 2.716750 2.444407 3.587070 2.413140 4.585987 0.000000 4.681548 2.188422 3.534917 4.697810 1.110140 2.795509 2.182882 4.841996 5.292262 2.782318 2.437402 4.097837 3.635796 5.578729 1.781459 0.000000 6.036196 2.206845 3.549986 4.474435 2.782208 1.106896 3.432516 5.165002 4.322753 4.634460 2.520326 3.679137 4.305979 5.388685 3.782075 2.553986 0.000000 5.312334 2.205995 2.848296 4.026706 2.883146 1.105887 2.865977 5.124684 4.065961 4.312211 3.094945 2.464515 3.580596 4.652885 3.893544 3.243457 1.788628 0.000000 6.922092 2.203396 2.845590 3.355718 3.530698 1.103748 4.172171 4.380449 2.820317 5.622406 2.500803 2.778247 3.886381 4.166969 4.355699 3.780733 1.786893 1.779485 0.000000 3.110392 2.832505 2.791950 4.314717 2.194957 3.459370 1.105545 5.015307 5.318488 2.164757 3.829999 2.717313 2.396899 4.623374 2.570733 3.101543 4.040536 3.047145 4.342661 0.000000 3.093313 2.902468 3.610221 5.138612 2.194723 2.835510 1.104698 5.893236 5.746752 2.162736 3.867170 3.473193 3.674977 5.688159 3.101555 2.511833 3.000952 2.304768 3.877138 1.779080 0.000000 9.027578 4.258208 3.537738 2.200678 5.245166 5.334377 6.348034 1.106054 2.779494 7.397347 3.739353 4.352365 3.738712 2.500819 4.875200 5.894194 6.046512 6.031286 5.092592 6.072693 6.962953 0.000000 7.938560 2.972062 2.882422 2.209195 3.814836 4.168218 5.143550 1.106739 2.839549 6.128626 2.205544 3.915191 3.154118 3.095704 3.478786 4.282139 4.676785 5.013012 4.154714 5.143506 5.747875 1.782664 0.000000 7.549954 3.575279 2.807035 2.205560 4.112971 4.973929 5.090614 1.106369 3.518673 5.941022 3.298266 3.766188 2.506760 2.506705 3.504710 4.890916 5.684908 5.534467 5.103406 4.774840 5.893193 1.789114 1.788602 0.000000 8.424423 2.929982 2.921479 2.206533 4.437072 3.075417 5.498316 2.817049 1.106356 6.870451 2.494608 3.348164 3.900776 3.094076 4.762184 4.829756 3.703696 3.899954 2.375152 5.480841 5.622755 3.132808 2.658424 3.848109 0.000000 9.409440 4.223866 3.550231 2.196313 5.686446 4.556297 6.604785 2.793423 1.106186 7.977417 3.921009 3.840065 4.342960 2.481635 5.818859 6.284455 5.356312 5.159211 3.838199 6.320502 6.839204 2.566618 3.191283 3.799018 1.782843 0.000000 8.298010 3.457863 2.828824 2.207363 4.974568 3.344969 5.596826 3.521214 1.106204 7.083997 3.579008 2.664419 3.830705 2.526024 5.399526 5.604625 4.272718 3.697300 2.557742 5.290735 5.611157 3.801639 3.857911 4.381218 1.789696 1.788851 0.000000 2.548275 4.275696 4.644119 5.985680 2.843345 5.179815 2.203911 6.092189 7.144839 1.101420 4.881161 4.998360 3.965496 6.410500 2.574858 3.220518 5.350174 5.056903 6.200862 2.528022 3.101450 7.164512 5.976400 5.562394 7.115462 8.083150 7.388307 0.000000 2.548092 4.313377 5.180022 6.605879 2.830438 4.773467 2.204078 6.831956 7.466186 1.101451 4.896663 5.452493 4.853885 7.223164 3.096976 2.629093 4.594923 4.640713 5.873277 3.104045 2.535972 7.932301 6.496500 6.550052 7.216700 8.492616 7.619914 1.807860 0.000000 2.1591499 0.2372473 0.2305927 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= 138 138 138 138 138 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 4753 NPrTT= 22618 LenC2= 4595 LenP2D= 15643. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 2.99D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 138 138 138 138 138 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -366.908971103621 -366.988683327007 -0.079712223386 -367.215555551671 -0.226872224663 -367.216541466195 -0.000985914524 -367.218572206794 -0.002030740599 -367.218603926964 -0.000031720170 -367.218610791574 -0.000006864610 -367.218610929234 -0.000000137660 -367.218610938608 -0.000000009374 -367.218610940077 -0.000000001469 -367.218610940115 -0.000000000038 -367.218610940115 0.000000000000 -367.218610940 12 3.565843930300e+02 -1.921589218625e+03 6.595329170314e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791484. IVT= 78239 IEndB= 78239 NGot= 939524096 MDV= 892104543 LenX= 892104543 LenY= 892084781 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.59796305e-01 4.77924479e-01 2.22912755e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014381655 -0.009650602 -0.004785415 0.003364765 0.007951083 0.002033211 -0.001335303 -0.000890271 -0.006446553 0.002435962 -0.004333103 -0.008956171 0.002786268 0.005906708 0.002163542 0.004418283 -0.001741503 0.004523027 0.002416774 -0.007509160 0.000247052 0.000819352 0.000902137 -0.001203959 0.002257761 -0.000949533 0.002622307 0.007404325 0.010638707 0.003216265 -0.007275833 -0.005471558 -0.001349370 -0.000552731 -0.001930062 0.000374975 0.000129969 0.002137299 -0.000959429 -0.000952508 0.002419780 0.005504710 0.000178560 0.000379493 -0.002272881 -0.001381915 0.000209326 0.002034251 -0.003117362 0.004332924 0.006272562 -0.003600675 -0.005576689 -0.001803304 -0.002774813 -0.001105338 0.003078693 -0.001743427 0.002623774 0.000088482 -0.002597754 0.003233607 -0.001225916 0.006997178 -0.000978246 -0.000972138 0.001224586 0.002582470 0.004656689 -0.003283273 0.004520769 -0.005555767 0.003925962 0.001586304 0.000856165 0.007558561 0.000198090 -0.001308930 -0.002878898 -0.007055171 -0.000442746 0.000043370 -0.001139577 -0.000630005 -0.000085529 -0.001291657 0.000240655 0.014381655 0.004130756 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -367.225581893207 -367.225660665071 -0.000078771864 -367.225660658581 0.000000006490 -367.225660782184 -0.000000123604 -367.225660786412 -0.000000004227 -367.225660786676 -0.000000000264 -367.225660786716 -0.000000000040 -367.225660786724 -0.000000000008 -367.225660787 8 3.562314820382e+02 -1.907262194633e+03 6.525824230023e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=48791484. IVT= 78239 IEndB= 78239 NGot= 939524096 MDV= 892104543 LenX= 892104543 LenY= 892084781 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= 9730 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 O O O O O O O O O O O O O O O O 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 -9.949652 -9.904701 -9.904234 -9.902612 -9.900902 -9.888176 -9.881793 -9.881387 -9.880873 -0.756612 -0.738481 -0.709221 -0.673120 -0.615093 -0.608526 -0.602974 -0.550841 -0.514988 -0.478537 -0.433703 -0.422065 -0.399299 -0.392356 -0.381097 -0.370861 -0.365268 -0.352444 -0.345258 -0.333555 -0.325975 -0.317890 -0.309787 -0.299614 -0.292899 -0.286635 -0.274638 -0.265889 -0.260258 -0.234450 -0.234335 -0.049722 0.041142 0.044301 0.048529 0.073730 0.088568 0.095088 0.111294 0.113589 0.117308 0.120087 0.124648 0.136186 0.136807 0.144272 0.152065 0.161040 0.162864 0.173508 0.175123 0.180711 0.188053 0.189937 0.198137 0.201252 0.208289 0.216606 0.225866 0.234275 0.240758 0.255942 0.258008 0.286488 0.295937 0.303614 0.308721 0.325261 0.330043 0.335337 0.348228 0.351969 0.363117 0.372504 0.386060 0.403379 0.410662 0.428446 0.440244 0.440394 0.454518 0.467895 0.472424 0.482197 0.487629 0.499413 0.505286 0.529236 0.563531 0.581729 0.649194 0.682071 0.754397 0.863418 0.875779 0.911685 0.947024 0.953055 0.971674 0.996535 1.019435 1.025002 1.048570 1.068603 1.080819 1.091761 1.103662 1.117925 1.132848 1.136022 1.158138 1.171776 1.188173 1.251818 1.267263 1.275969 1.302604 1.377460 1.406470 1.441979 6.526265 22.461585 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2.305379 2.959895 3.011276 3.084219 2.950594 3.091999 3.008628 2.954534 3.018418 2.890806 2.808890 2.589351 2.576087 2.574173 2.727749 2.626248 2.608203 2.635515 2.627739 2.655288 2.679827 2.665908 2.658705 2.680962 2.672676 2.839094 2.817208 2.895163 3.086531 57.413340 57.412539 57.405623 57.396423 57.395116 57.391460 57.388143 57.371781 57.383112 3.562314820382D+02 PT1835.100S 2017-12-21T09:38:21.000+01:00 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 Br C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.024622 -0.000734 -0.418348 -0.060192 -0.446442 -0.752662 -0.325389 -0.720905 -0.715625 -0.721677 0.197394 0.204190 0.197638 0.196451 0.207345 0.198926 0.215825 0.217099 0.224193 0.248996 0.236900 0.217780 0.207442 0.218589 0.211527 0.213294 0.217311 0.278124 0.277571 0.00000 -9.88818 -9.88179 -9.88139 -9.88087 -0.75661 -0.73848 -0.70922 -0.67312 -0.61509 -0.60853 -0.60297 -0.55084 -0.51499 -0.47854 -0.43370 -0.42207 -0.39930 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 27 H 1S 2S 28 H 1S 2S 29 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21313 0.76787 1.10542 1.23195 1.31521 0.34712 0.45949 0.52860 0.02995 0.02535 0.03009 1.17436 0.81413 0.72362 0.56876 0.87078 0.87144 0.85741 0.04066 0.05587 0.01276 1.17433 0.81418 0.72305 0.65517 0.86546 0.90655 0.87395 0.09797 0.17886 0.12528 1.17437 0.81417 0.72452 0.55852 0.84987 0.86071 0.88393 0.04560 0.04461 0.10450 1.17434 0.81416 0.72442 0.64874 0.85409 0.87845 0.90910 0.06917 0.16166 0.20499 1.17426 0.81429 0.72363 0.71247 0.92063 0.89371 0.88925 0.24790 0.20079 0.19209 1.17428 0.81424 0.72597 0.60820 0.84955 0.88888 0.92784 0.02826 0.12675 0.18275 1.17427 0.81433 0.72553 0.68809 0.91159 0.87337 0.91321 0.22436 0.14743 0.23034 1.17427 0.81433 0.72549 0.68728 0.90307 0.90709 0.88984 0.20971 0.21964 0.17748 1.17450 0.81411 0.72874 0.82547 0.77705 0.85718 0.93625 0.12376 0.17170 0.28119 0.51813 0.28578 0.51476 0.28285 0.51523 0.29454 0.51723 0.28796 0.51385 0.28433 0.51403 0.28726 0.51142 0.27760 0.51236 0.26902 0.51349 0.24579 0.51361 0.24260 0.51333 0.24849 0.51100 0.27547 0.51155 0.28261 0.51162 0.27630 0.51213 0.27592 0.51110 0.27810 0.51160 0.27544 0.51137 0.21279 0.51130 0.21293 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 Br C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.054177 0.010216 -0.414795 -0.060806 -0.439136 -0.769002 -0.326727 -0.702526 -0.708196 -0.689940 0.196085 0.202387 0.190231 0.194806 0.201823 0.198701 0.210982 0.218615 0.240716 0.243789 0.238184 0.213527 0.205841 0.212083 0.211956 0.210801 0.212952 0.275846 0.275765 0.00000 1.08675273e+00 3.89768698e-01 3.26826857e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7622 0.9907 0.8307 3.0498 -91.2735 -73.6142 -75.6035 -2.9135 -4.9752 0.3183 -11.1098 6.5495 4.5603 -2.9135 -4.9752 0.3183 214.2390 -7.2543 29.9262 33.8602 -0.0591 27.9509 44.4105 0.3131 8.5420 -0.4188 -4506.5384 -397.4091 -538.2057 138.3772 -282.2863 105.7261 55.5672 -198.3905 60.0653 -738.5638 -795.3768 -153.2001 38.8866 -58.8784 38.7313 0 -367.2256608 5.139E-9 1.702E-5 -8.2598693,4.8694189,3.3904504,-2.1661279,-3.6989198,0.2366647 C01 [X(C9H19Br1)] 1.0867527 0.3897687 0.3268269 @ 0.000008447 0.000014811 0.000008533 0.000047145 -0.000075117 -0.000011089 0.000022468 0.000008919 0.000012435 -0.000025093 0.000017438 0.000039761 -0.000027300 0.000003309 -0.000002000 -0.000014078 -0.000013940 0.000019288 0.000030583 0.000020818 0.000021760 0.000012186 -0.000033839 -0.000023816 -0.000039313 0.000023022 -0.000023820 -0.000015381 0.000019132 0.000000004 0.000004156 0.000004585 -0.000006888 -0.000016304 0.000000751 -0.000002889 -0.000001028 -0.000002563 0.000005776 0.000016739 -0.000008625 -0.000008490 0.000000979 0.000001697 0.000002697 0.000004198 0.000004434 -0.000004371 0.000010792 -0.000001943 -0.000007813 0.000005859 0.000031836 -0.000010881 -0.000012792 0.000004799 0.000004771 -0.000012079 0.000012059 0.000000606 -0.000012878 0.000004266 0.000000087 -0.000010718 -0.000011742 0.000000634 0.000016794 -0.000001693 -0.000016224 0.000002864 -0.000014290 0.000011660 -0.000012958 -0.000008493 -0.000009582 -0.000001839 -0.000015381 0.000003226 0.000002666 -0.000001882 -0.000010639 0.000005843 0.000006446 0.000005375 0.000010040 0.000011185 0.000001890 188.00029999999992 AuxInfo=1/0/N:8,9,6,7,5,10,3,4,2,1/E:(1,2)/rA:29BrCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s4;s4;s1s7;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000231554 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H19Br)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.00029999999992 0 1 AuxInfo=1/0/N:8,9,6,7,5,10,3,4,2,1/E:(1,2)/rA:29BrCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s4;s4;s1s7;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1856.inp" -scrdir="/scratch/" chk=000231554-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 000231554 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 79 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000151 0.000058 0.037756 0.011786 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.028996e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 531.2226203175 139 311 139 40 40 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 29 29 29 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 0 188.00029999999992 AuxInfo=1/0/N:8,9,6,7,5,10,3,4,2,1/E:(1,2)/rA:29BrCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s4;s4;s1s7;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.577562 0.000000 5.885216 1.562587 0.000000 7.408033 2.653021 1.559447 0.000000 4.381730 1.558811 2.586057 3.879340 0.000000 5.894407 1.549725 2.583631 3.545361 2.566663 0.000000 2.964496 2.615812 3.167403 4.693680 1.553612 3.138341 0.000000 7.946604 3.240458 2.575133 1.549125 4.151137 4.450076 5.252058 0.000000 8.381627 3.183335 2.597145 1.547965 4.684395 3.472611 5.558045 2.548748 0.000000 2.041324 3.946678 4.514371 5.979182 2.531060 4.552080 1.528442 6.296052 6.964218 0.000000 6.468407 1.110432 2.178856 2.658853 2.143616 2.159700 3.523827 2.802606 3.015670 4.673643 0.000000 5.759063 2.192163 1.109290 2.183965 3.158836 2.601831 3.277257 3.513444 2.873043 4.717711 3.027329 0.000000 5.398928 2.193315 1.110015 2.162238 2.561690 3.440732 2.952817 2.736188 3.521822 4.058634 2.783259 1.773806 0.000000 7.698257 3.555130 2.150120 1.111363 4.652202 4.378140 5.219172 2.156336 2.156636 6.470580 3.723845 2.410464 2.447573 0.000000 4.653353 2.181308 2.796050 3.877543 1.110033 3.513121 2.184827 3.789343 4.930810 2.716750 2.444407 3.587070 2.413140 4.585987 0.000000 4.681549 2.188422 3.534917 4.697810 1.110140 2.795510 2.182883 4.841996 5.292262 2.782318 2.437402 4.097837 3.635796 5.578729 1.781458 0.000000 6.036196 2.206844 3.549986 4.474434 2.782208 1.106895 3.432516 5.165002 4.322753 4.634460 2.520326 3.679137 4.305979 5.388684 3.782075 2.553986 0.000000 5.312334 2.205995 2.848296 4.026706 2.883146 1.105887 2.865977 5.124684 4.065961 4.312211 3.094945 2.464514 3.580596 4.652885 3.893544 3.243457 1.788627 0.000000 6.922093 2.203397 2.845590 3.355718 3.530698 1.103748 4.172171 4.380449 2.820317 5.622406 2.500802 2.778247 3.886381 4.166969 4.355699 3.780734 1.786893 1.779485 0.000000 3.110393 2.832505 2.791950 4.314717 2.194958 3.459370 1.105545 5.015307 5.318487 2.164758 3.829999 2.717313 2.396899 4.623373 2.570733 3.101544 4.040536 3.047145 4.342661 0.000000 3.093314 2.902467 3.610221 5.138612 2.194723 2.835510 1.104698 5.893236 5.746751 2.162737 3.867170 3.473192 3.674977 5.688159 3.101556 2.511834 3.000951 2.304767 3.877138 1.779081 0.000000 9.027578 4.258208 3.537737 2.200677 5.245166 5.334377 6.348033 1.106053 2.779494 7.397346 3.739353 4.352365 3.738711 2.500819 4.875200 5.894194 6.046511 6.031286 5.092591 6.072692 6.962953 0.000000 7.938560 2.972063 2.882422 2.209196 3.814836 4.168219 5.143550 1.106739 2.839549 6.128626 2.205545 3.915192 3.154119 3.095705 3.478787 4.282139 4.676785 5.013012 4.154714 5.143506 5.747875 1.782664 0.000000 7.549954 3.575279 2.807035 2.205561 4.112972 4.973929 5.090614 1.106369 3.518673 5.941022 3.298267 3.766188 2.506760 2.506705 3.504710 4.890917 5.684908 5.534466 5.103406 4.774840 5.893193 1.789113 1.788603 0.000000 8.424423 2.929982 2.921478 2.206533 4.437072 3.075417 5.498316 2.817048 1.106356 6.870451 2.494607 3.348164 3.900775 3.094076 4.762184 4.829756 3.703695 3.899953 2.375151 5.480840 5.622754 3.132808 2.658424 3.848109 0.000000 9.409441 4.223866 3.550231 2.196313 5.686447 4.556297 6.604785 2.793424 1.106186 7.977418 3.921009 3.840065 4.342960 2.481636 5.818859 6.284456 5.356311 5.159211 3.838199 6.320502 6.839204 2.566618 3.191284 3.799019 1.782843 0.000000 8.298010 3.457863 2.828824 2.207363 4.974567 3.344968 5.596826 3.521214 1.106203 7.083997 3.579007 2.664419 3.830704 2.526024 5.399526 5.604625 4.272717 3.697300 2.557742 5.290734 5.611156 3.801638 3.857911 4.381217 1.789696 1.788851 0.000000 2.548275 4.275695 4.644119 5.985680 2.843345 5.179816 2.203911 6.092189 7.144839 1.101420 4.881161 4.998360 3.965497 6.410500 2.574858 3.220518 5.350174 5.056903 6.200863 2.528023 3.101452 7.164511 5.976400 5.562394 7.115462 8.083151 7.388307 0.000000 2.548091 4.313377 5.180022 6.605879 2.830438 4.773467 2.204078 6.831956 7.466186 1.101451 4.896663 5.452493 4.853885 7.223163 3.096976 2.629093 4.594924 4.640713 5.873278 3.104045 2.535973 7.932300 6.496501 6.550053 7.216700 8.492616 7.619914 1.807859 0.000000 C9H19Br 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 0 188.00029999999992 AuxInfo=1/0/N:8,9,6,7,5,10,3,4,2,1/E:(1,2)/rA:29BrCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s5;s4;s4;s1s7;s2;s3;s3;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1591498 0.2372473 0.2305927 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= 4753 NPrTT= 22618 LenC2= 4595 LenP2D= 15643. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 139 RedAO= T EigKep= 2.99D-03 NBF= 139 NBsUse= 139 1.00D-06 EigRej= -1.00D+00 NBFU= 139 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= 138 138 138 138 138 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -366.930724910564 -367.004995011290 -0.074270100726 -367.222342781490 -0.217347770200 -367.222949653022 -0.000606871532 -367.225626198062 -0.002676545040 -367.225678970139 -0.000052772077 -367.225686317791 -0.000007347651 -367.225686516594 -0.000000198804 -367.225686526322 -0.000000009727 -367.225686528158 -0.000000001837 -367.225686528222 -0.000000000064 -367.225686528223 -0.000000000001 -367.225686528 12 3.562313623106e+02 -1.907262027051e+03 6.525823578948e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=48791720. IVT= 78475 IEndB= 78475 NGot= 939524096 MDV= 892104307 LenX= 892104307 LenY= 892084545 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523663 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=48721770. 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= 9730 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 4.40D-15 1.11D-09 XBig12= 1.32D+02 4.23D+00. AX will form 90 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.40D-15 1.11D-09 XBig12= 1.10D+01 8.43D-01. 87 vectors produced by pass 2 Test12= 4.40D-15 1.11D-09 XBig12= 4.48D-02 3.73D-02. 87 vectors produced by pass 3 Test12= 4.40D-15 1.11D-09 XBig12= 1.09D-05 7.34D-04. 32 vectors produced by pass 4 Test12= 4.40D-15 1.11D-09 XBig12= 3.52D-10 2.09D-06. 3 vectors produced by pass 5 Test12= 4.40D-15 1.11D-09 XBig12= 7.11D-15 7.18D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 386 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.403 0.610 95.713 -9.145 -1.838 97.015 200.377 1.237 149.229 -25.904 -1.138 166.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1115.800S 2017-12-21T09:43:06.000+01:00 -9.94966 -9.90471 -9.90426 -9.90260 -9.90092 -9.88817 -9.88180 -9.88138 -9.88086 -0.75662 -0.73848 -0.70922 -0.67312 -0.61509 -0.60853 -0.60298 -0.55084 -0.51499 -0.47854 -0.43371 -0.42207 -0.39930 -0.39235 -0.38110 -0.37086 -0.36527 -0.35245 -0.34526 -0.33355 -0.32597 -0.31789 -0.30979 -0.29961 -0.29290 -0.28664 -0.27464 -0.26589 -0.26026 -0.23445 -0.23434 -0.04972 0.04113 0.04426 0.04852 0.07372 0.08857 0.09508 0.11130 0.11359 0.11731 0.12009 0.12465 0.13618 0.13680 0.14426 0.15206 0.16104 0.16287 0.17351 0.17512 0.18071 0.18806 0.18994 0.19813 0.20125 0.20829 0.21660 0.22586 0.23427 0.24075 0.25594 0.25801 0.28648 0.29594 0.30361 0.30870 0.32526 0.33004 0.33534 0.34822 0.35197 0.36312 0.37250 0.38606 0.40338 0.41067 0.42845 0.44025 0.44040 0.45452 0.46790 0.47242 0.48219 0.48763 0.49942 0.50529 0.52923 0.56352 0.58169 0.64919 0.68203 0.75437 0.86341 0.87577 0.91169 0.94702 0.95307 0.97168 0.99653 1.01943 1.02500 1.04856 1.06860 1.08082 1.09176 1.10366 1.11792 1.13285 1.13602 1.15814 1.17177 1.18817 1.25182 1.26727 1.27596 1.30261 1.37745 1.40647 1.44198 6.52627 22.46158 22.51853 22.56077 22.62651 22.63749 22.64193 22.66928 22.68760 22.69041 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 Br C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.054158 0.009842 -0.414757 -0.060481 -0.439384 -0.768855 -0.326694 -0.702637 -0.708148 -0.689902 0.196177 0.202395 0.190263 0.194733 0.201887 0.198758 0.210978 0.218628 0.240694 0.243795 0.238194 0.213524 0.205839 0.212097 0.211934 0.210768 0.212910 0.275841 0.275761 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br C C C C C C C C C -0.054158 0.206018 -0.022099 0.134252 -0.038739 -0.098555 0.155295 -0.071178 -0.072536 -0.138300 0.00000 -1.10208235e+00 -2.72907719e-02 4.73536066e-01 1.47403365e+02 6.09840653e-01 9.57133427e+01 -9.14490396e+00 -1.83803528e+00 9.70150726e+01 -20.6702 -2.0881 -0.0002 0.0005 0.0005 5.6302 26.9648 37.2017 68.3744 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6654 36.9911 68.0222 90.3948 103.2549 140.6090 186.2496 201.4972 224.6580 249.2125 265.9017 277.1444 308.8941 352.6450 372.5297 403.7205 495.5992 564.4505 628.1699 749.8078 770.3826 818.7886 826.5952 862.3441 913.2539 930.8805 956.1844 960.8080 967.8740 988.1055 1031.9644 1042.1112 1065.9443 1085.3348 1120.4645 1170.2168 1174.6792 1191.7173 1214.2906 1250.3807 1254.8199 1264.6801 1288.5821 1299.4666 1320.8402 1322.8778 1345.1821 1352.2826 1361.5031 1376.4612 1389.3239 1394.5156 1450.2813 1458.6135 1464.3078 1467.3772 1473.1687 1475.8259 1483.0967 1484.6863 1488.3681 1494.5255 2947.4682 2952.3170 2964.8650 2966.5331 2971.5918 2973.1383 2975.6914 3006.3094 3008.3376 3013.6227 3046.5545 3058.4923 3063.8290 3064.3291 3066.3378 3069.1613 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