Gaussian 09 GINC-KIMIK2020 CBGUSER 000296042 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 271.49609999999984 0 1 AuxInfo=1/0/N:15,12,13,8,9,6,7,10,11,5,4,14,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25BrClCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s1s10s11;s12s13;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15257.inp" -scrdir="/scratch/" chk=000296042.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 000296042 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 79 35 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 14 3 4 5 16 6 7 8 9 10 17 11 18 12 19 13 20 14 21 14 22 15 23 15 24 25 1.9116 1.8038 1.5069 1.5069 1.1209 1.404 1.4025 1.4037 1.4018 1.3976 1.0897 1.3978 1.0916 1.3973 1.0884 1.3978 1.09 1.3965 1.091 1.3964 1.0912 1.3986 1.0891 1.3983 1.0893 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 3 3 6 3 3 8 4 4 10 4 4 11 5 5 12 5 5 13 6 6 14 7 7 14 8 8 15 9 9 15 1 1 10 12 12 13 3 3 3 3 3 3 4 4 4 5 5 5 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 15 15 15 4 5 16 5 16 16 6 7 7 8 9 9 10 17 17 11 18 18 12 19 19 13 20 20 14 21 21 14 22 22 15 23 23 15 24 24 10 11 11 13 25 25 108.9702 109.1596 104.7293 112.1639 110.7677 110.7576 118.9183 121.3118 119.767 118.8723 121.3187 119.8069 120.3285 120.3698 119.3016 120.2676 120.3453 119.3867 119.9814 120.3989 119.6197 119.9321 120.3831 119.6837 119.0358 120.069 120.8952 119.1193 120.0036 120.8771 120.1733 119.8349 119.9918 120.2492 119.7681 119.9827 119.2337 119.2846 121.4816 119.8569 120.0645 120.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 5 16 16 2 2 4 4 16 16 3 3 7 7 3 3 6 6 3 3 9 9 3 3 8 8 4 4 17 17 4 4 18 18 5 5 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 24 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 6 7 6 7 6 7 8 9 8 9 8 9 10 17 10 17 11 18 11 18 12 19 12 19 13 20 13 20 14 21 14 21 14 22 14 22 15 23 15 23 15 24 15 24 1 11 1 11 1 10 1 10 13 25 13 25 12 25 12 25 137.0875 -43.5284 -101.9306 77.4535 22.386 -158.23 -136.6646 43.8702 102.4628 -77.0024 -21.8594 158.6754 179.3009 -0.5812 -0.0929 -179.975 -179.4138 0.8474 -0.0349 -179.7737 -179.3232 0.6167 0.1502 -179.9098 179.4392 -0.9396 -0.0211 179.6001 0.1341 -179.9447 -179.9826 -0.0614 0.1181 -179.8406 179.8594 -0.0992 -0.1628 179.9296 179.8968 -0.0108 -0.0961 179.847 -179.72 0.2231 179.92 -0.0495 -0.0005 -179.97 179.9543 -0.0763 -0.0875 179.882 0.0458 -179.8866 179.9532 0.0208 0.084 -179.9836 -179.8589 0.0734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 150 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 25 25 25 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= 6441 NPrTT= 31955 LenC2= 6021 LenP2D= 20139. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 7.34D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00378 0.01647 0.01716 0.01951 0.02036 0.02081 0.02093 0.02095 0.02104 0.02112 0.02114 0.02123 0.02126 0.02131 0.02135 0.02152 0.02169 0.02221 0.02312 0.03827 0.07913 0.11439 0.12050 0.13483 0.15796 0.15980 0.15996 0.15998 0.16008 0.16011 0.16074 0.16217 0.17362 0.20264 0.21189 0.21974 0.22065 0.22114 0.22920 0.23528 0.23848 0.24746 0.25028 0.27838 0.31597 0.32326 0.34112 0.34659 0.34694 0.34788 0.34863 0.34913 0.34933 0.34973 0.35275 0.36543 0.41455 0.41633 0.41919 0.42165 0.44813 0.45601 0.45809 0.45890 0.45967 0.46158 0.47449 0.48072 RFO step: Lambda=-2.85231930D-08. 1 2 3 0.00209046 0.00000191 0.00000000 0.00000095 0.00000025 0.00000025 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 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 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 3.71120 3.68683 2.86397 2.86219 2.08175 2.67911 2.67729 2.68411 2.67991 2.67012 2.07184 2.66791 2.06861 2.66477 2.07290 2.66855 2.06831 2.66302 2.06642 2.66526 2.06678 2.67425 2.07012 2.67170 2.07033 2.07045 1.90929 1.88632 1.75874 2.04097 1.92624 1.92061 2.06422 2.14629 2.07217 2.07082 2.13595 2.07642 2.11407 2.09412 2.07499 2.11045 2.08498 2.08712 2.10661 2.08376 2.09273 2.10064 2.09213 2.09032 2.07380 2.10281 2.10656 2.07827 2.10134 2.10355 2.09397 2.09307 2.09614 2.09978 2.08963 2.09377 2.08246 2.08315 2.11753 2.08893 2.09686 2.09738 2.46862 -0.70761 -1.66388 1.44308 0.54881 -2.62741 -1.43278 1.70857 2.68798 -0.45386 0.47252 -2.66932 3.09461 -0.04095 -0.01385 3.13377 -3.09815 0.08177 0.00867 -3.09461 3.13515 0.00779 -0.00621 -3.13356 -3.13437 0.02214 0.00697 -3.11970 0.00730 3.14158 -3.14026 -0.00598 0.00289 -3.13100 3.10611 -0.02778 0.00096 -3.14090 3.12823 -0.01362 -0.00252 -3.13975 3.12417 -0.01306 3.13581 0.00469 0.00155 -3.12957 -3.14084 -0.00973 -0.00696 3.12415 0.00359 3.14038 -3.13774 -0.00095 -0.00282 -3.13960 3.13440 -0.00238 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00007 0.00007 -0.00009 0.00000 0.00003 -0.00003 -0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00006 0.00001 0.00001 0.00000 -0.00004 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00018 -0.00001 0.00003 -0.00014 -0.00003 0.00001 -0.00019 0.00017 0.00001 0.00005 -0.00010 0.00005 -0.00001 0.00002 0.00000 0.00000 -0.00004 0.00004 -0.00003 0.00004 -0.00001 -0.00003 -0.00008 0.00011 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00001 -0.00003 0.00234 0.00210 0.00237 0.00214 0.00223 0.00199 -0.00183 -0.00206 -0.00195 -0.00219 -0.00179 -0.00203 -0.00014 -0.00017 0.00008 0.00006 0.00022 0.00018 -0.00002 -0.00007 -0.00019 -0.00029 0.00004 -0.00006 0.00023 0.00015 -0.00001 -0.00009 -0.00008 -0.00005 -0.00006 -0.00002 -0.00003 -0.00001 0.00001 0.00003 -0.00003 -0.00004 0.00007 0.00007 -0.00003 -0.00004 0.00004 0.00003 0.00005 0.00003 0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00004 0.00002 0.00005 0.00003 0.00019 -0.00044 0.00002 0.00012 0.00000 0.00006 -0.00005 0.00005 -0.00006 -0.00001 0.00001 0.00005 0.00000 -0.00008 0.00000 0.00009 0.00001 0.00003 -0.00001 -0.00006 -0.00001 0.00008 0.00000 -0.00003 0.00000 0.00000 0.00017 0.00012 0.00035 -0.00014 -0.00018 -0.00022 -0.00005 0.00003 0.00003 -0.00005 0.00000 0.00005 0.00000 -0.00008 0.00007 -0.00001 0.00001 0.00000 -0.00002 -0.00007 0.00009 -0.00002 0.00006 -0.00004 -0.00008 0.00011 -0.00003 -0.00005 0.00000 0.00005 0.00000 0.00012 -0.00012 -0.00003 0.00000 0.00002 -0.00010 -0.00001 0.00011 0.00002 -0.00007 0.00005 0.00049 0.00065 0.00068 0.00084 0.00008 0.00024 0.00018 0.00010 -0.00004 -0.00012 0.00053 0.00046 0.00018 0.00026 0.00002 0.00011 -0.00016 -0.00024 0.00000 -0.00008 -0.00016 -0.00017 -0.00009 -0.00010 0.00017 0.00015 0.00010 0.00008 -0.00001 -0.00001 -0.00009 -0.00010 -0.00004 0.00000 0.00004 0.00008 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00002 -0.00006 -0.00003 -0.00006 -0.00003 0.00009 0.00006 0.00005 0.00001 0.00012 0.00004 0.00010 0.00002 -0.00012 -0.00004 -0.00007 0.00001 0.00020 -0.00037 0.00008 0.00003 0.00000 0.00009 -0.00008 0.00003 -0.00004 -0.00004 0.00001 0.00007 -0.00001 -0.00005 0.00000 0.00003 0.00002 0.00004 -0.00001 -0.00010 -0.00001 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00034 0.00012 0.00037 -0.00029 -0.00021 -0.00022 -0.00024 0.00019 0.00004 0.00000 -0.00010 0.00010 -0.00001 -0.00006 0.00007 -0.00001 -0.00003 0.00004 -0.00005 -0.00003 0.00009 -0.00005 -0.00001 0.00006 -0.00008 0.00012 -0.00003 -0.00006 -0.00001 0.00007 -0.00002 0.00012 -0.00010 -0.00003 0.00003 0.00000 -0.00012 0.00000 0.00012 0.00005 -0.00008 0.00002 0.00283 0.00275 0.00306 0.00298 0.00231 0.00224 -0.00165 -0.00196 -0.00200 -0.00231 -0.00126 -0.00157 0.00003 0.00009 0.00010 0.00017 0.00006 -0.00006 -0.00002 -0.00014 -0.00035 -0.00046 -0.00005 -0.00016 0.00040 0.00030 0.00009 -0.00001 -0.00009 -0.00006 -0.00015 -0.00012 -0.00007 0.00000 0.00005 0.00011 -0.00005 -0.00003 0.00006 0.00008 -0.00003 -0.00008 0.00007 0.00002 -0.00001 -0.00001 -0.00004 -0.00003 0.00009 0.00009 0.00003 0.00002 0.00011 0.00006 0.00009 0.00004 -0.00007 -0.00002 -0.00001 0.00004 3.71141 3.68646 2.86406 2.86223 2.08176 2.67920 2.67721 2.68414 2.67987 2.67008 2.07185 2.66799 2.06860 2.66472 2.07290 2.66858 2.06833 2.66306 2.06640 2.66516 2.06677 2.67429 2.07012 2.67170 2.07033 2.07046 1.90963 1.88644 1.75911 2.04069 1.92603 1.92039 2.06399 2.14649 2.07221 2.07082 2.13585 2.07651 2.11406 2.09405 2.07506 2.11044 2.08495 2.08717 2.10656 2.08372 2.09282 2.10059 2.09212 2.09038 2.07372 2.10293 2.10652 2.07820 2.10133 2.10362 2.09395 2.09319 2.09604 2.09975 2.08966 2.09377 2.08234 2.08315 2.11765 2.08898 2.09679 2.09740 2.47144 -0.70486 -1.66083 1.44606 0.55112 -2.62518 -1.43443 1.70661 2.68598 -0.45616 0.47126 -2.67089 3.09464 -0.04086 -0.01375 3.13394 -3.09808 0.08171 0.00864 -3.09475 3.13480 0.00734 -0.00626 -3.13372 -3.13398 0.02244 0.00706 -3.11971 0.00721 3.14151 -3.14041 -0.00611 0.00282 -3.13101 3.10616 -0.02766 0.00091 -3.14093 3.12830 -0.01354 -0.00254 -3.13983 3.12424 -0.01305 3.13579 0.00469 0.00151 -3.12960 -3.14075 -0.00964 -0.00693 3.12417 0.00370 3.14043 -3.13765 -0.00092 -0.00289 -3.13962 3.13439 -0.00234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000010 0.007308 0.002091 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.310742e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 14 3 4 5 16 6 7 8 9 10 17 11 18 12 19 13 20 14 21 14 22 15 23 15 24 25 1.9639 1.951 1.5156 1.5146 1.1016 1.4177 1.4168 1.4204 1.4181 1.413 1.0964 1.4118 1.0947 1.4101 1.0969 1.4121 1.0945 1.4092 1.0935 1.4104 1.0937 1.4152 1.0955 1.4138 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 3 3 6 3 3 8 4 4 10 4 4 11 5 5 12 5 5 13 6 6 14 7 7 14 8 8 15 9 9 15 1 1 10 12 12 13 3 3 3 3 3 3 4 4 4 5 5 5 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 15 15 15 4 5 16 5 16 16 6 7 7 8 9 9 10 17 17 11 18 18 12 19 19 13 20 20 14 21 21 14 22 22 15 23 23 15 24 24 10 11 11 13 25 25 109.3941 108.0784 100.7684 116.9391 110.3656 110.0428 118.2712 122.9735 118.7264 118.6494 122.3807 118.97 121.127 119.9841 118.888 120.9201 119.4604 119.5834 120.6997 119.3904 119.9048 120.3579 119.8703 119.7663 118.8198 120.4822 120.6967 119.0758 120.3979 120.5248 119.9758 119.924 120.1002 120.3084 119.7268 119.9644 119.3163 119.3555 121.3255 119.6869 120.1415 120.1711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 5 16 16 2 2 4 4 16 16 3 3 7 7 3 3 6 6 3 3 9 9 3 3 8 8 4 4 17 17 4 4 18 18 5 5 19 19 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 9 9 24 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 6 7 6 7 6 7 8 9 8 9 8 9 10 17 10 17 11 18 11 18 12 19 12 19 13 20 13 20 14 21 14 21 14 22 14 22 15 23 15 23 15 24 15 24 1 11 1 11 1 10 1 10 13 25 13 25 12 25 12 141.4413 -40.5429 -95.3335 82.6823 31.4445 -150.5397 -82.0921 97.8938 154.01 -26.0041 27.0735 -152.9406 177.3081 -2.3462 -0.7937 179.552 -177.5107 4.6849 0.4966 -177.3078 179.6306 0.4466 -0.3558 -179.5398 -179.5863 1.2687 0.3995 -178.7454 0.4181 179.9991 -179.9239 -0.3429 0.1655 -179.3932 177.9673 -1.5914 0.0547 -179.9603 179.2346 -0.7805 -0.1442 -179.8943 179.0016 -0.7485 179.6686 0.269 0.0885 -179.3111 -179.9568 -0.5574 -0.3987 179.0007 0.2058 179.9303 -179.7791 -0.0546 -0.1615 -179.886 179.588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 271.49609999999984 AuxInfo=1/0/N:15,12,13,8,9,6,7,10,11,5,4,14,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25BrClCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s1s10s11;s12s13;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.024978 0.000000 6.202504 1.803784 0.000000 4.695898 2.700304 1.506916 0.000000 6.908659 2.703453 1.506923 2.500993 0.000000 4.171615 3.895616 2.507612 1.403989 3.428310 0.000000 4.172925 3.057179 2.536659 1.402531 3.243612 2.427660 0.000000 7.594742 3.894971 2.506749 3.432048 1.403665 3.916617 4.394184 0.000000 7.240219 3.064393 2.536121 3.239254 1.401800 4.384768 3.414982 2.427237 0.000000 2.865602 5.007960 3.799125 2.430214 4.633212 1.397553 2.806037 5.134026 5.393058 0.000000 2.866261 4.384009 3.817974 2.428454 4.498231 2.804164 1.397838 5.509113 4.636852 2.436519 0.000000 8.495954 5.004832 3.795622 4.633314 2.425486 5.130480 5.398963 1.397305 2.798736 6.226607 6.451649 0.000000 8.183403 4.390533 3.814797 4.493471 2.423713 5.496202 4.640318 2.797014 1.397819 6.442698 5.728456 2.420419 0.000000 1.911596 5.187266 4.290950 2.784302 5.052048 2.407843 2.409054 5.802670 5.479976 1.396456 1.396379 6.797983 6.527108 0.000000 8.767177 5.208289 4.308351 5.069397 2.801701 5.812169 5.503573 2.423416 2.424546 6.809913 6.548955 1.398577 1.398301 7.121198 0.000000 6.670749 2.353356 1.120933 2.173745 2.173623 2.626829 3.435268 2.623854 3.435588 4.012608 4.584143 4.009487 4.580104 4.794286 4.810621 0.000000 5.017491 4.230735 2.710233 2.169234 3.569934 1.089684 3.418243 3.713722 4.758012 2.152021 3.893832 4.966684 5.787830 3.393981 5.877420 2.385730 0.000000 5.020848 2.739821 2.758890 2.169208 3.250268 3.420056 1.091552 4.569996 3.029952 3.897571 2.154733 5.453078 4.250888 3.397185 5.325144 3.798064 4.325623 0.000000 7.641815 4.226410 2.708991 3.576672 2.168221 3.720355 4.769089 1.088444 3.416691 4.976230 5.805606 2.154192 3.885432 5.874403 3.406674 2.381048 3.224819 5.126520 0.000000 7.006608 2.749820 2.758388 3.243707 2.167694 4.559642 3.024857 3.418364 1.090036 5.446082 4.240324 3.888739 2.156655 5.298032 3.409385 3.798939 5.116653 2.335416 4.323047 0.000000 2.981449 5.953611 4.668149 3.418676 5.474473 2.161296 3.896996 5.774534 6.333023 1.090959 3.426070 6.837913 7.315888 2.169055 7.541549 4.692587 2.477477 4.988530 5.458346 6.471721 0.000000 2.982347 5.003414 4.695765 3.416789 5.271411 3.895363 2.161056 6.359929 5.161442 3.426186 1.091202 7.200064 6.171721 2.168996 7.120188 5.545525 4.985031 2.479133 6.759506 4.597727 4.329085 0.000000 9.170730 5.947532 4.662826 5.474498 3.411843 5.771838 6.339237 2.157022 3.887821 6.838909 7.327131 1.089084 3.407792 7.532688 2.159841 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-110.7101 -90.5860 6.3458 0.4862 3.1409 -4.4301 -7.8470 12.2771 6.3458 0.4862 3.1409 -165.9603 -20.4820 32.9630 -48.3517 -30.0361 17.3996 -40.7510 -3.9509 15.4356 -1.3817 -5218.9386 -1175.2059 -629.9172 343.5157 115.9386 259.3027 55.7636 100.1301 52.7240 -1033.0293 -905.0136 -301.5950 16.6025 32.2960 89.2191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.49609999999984 AuxInfo=1/0/N:15,12,13,8,9,6,7,10,11,5,4,14,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25BrClCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s1s10s11;s12s13;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.257738 0.000000 6.302888 1.950989 0.000000 4.789131 2.840238 1.515550 0.000000 7.088321 2.816799 1.514608 2.582793 0.000000 4.244825 4.071358 2.518375 1.417723 3.457037 0.000000 4.246810 3.175869 2.577074 1.416763 3.415349 2.438834 0.000000 8.397702 3.493299 2.524749 3.835866 1.420368 4.518285 4.793905 0.000000 6.831682 3.711585 2.570177 3.019420 1.418150 3.891849 3.401588 2.445372 0.000000 2.924524 5.203766 3.831931 2.465251 4.700294 1.412966 2.829315 5.843837 4.849308 0.000000 2.926049 4.527801 3.868293 2.460884 4.668856 2.823803 1.411799 6.060622 4.463306 2.457993 0.000000 9.328634 4.707166 3.831026 5.008319 2.459888 5.652352 5.836474 1.410134 2.827329 6.890724 7.044303 0.000000 7.948243 4.870340 3.859933 4.413562 2.455507 5.165100 4.758665 2.819915 1.412134 6.070192 5.727610 2.446073 0.000000 1.963883 5.370520 4.339215 2.825251 5.178949 2.429414 2.432632 6.486851 5.070919 1.409210 1.410395 7.487400 6.300298 0.000000 9.132629 5.287214 4.356367 5.244888 2.842350 5.927433 5.825095 2.446473 2.451125 6.991980 6.906413 1.415153 1.413802 7.410691 0.000000 6.752750 2.413098 1.101616 2.161594 2.156680 2.651867 3.427195 2.636012 3.426958 4.048587 4.594855 4.028574 4.584689 4.823637 4.828539 0.000000 5.091201 4.408162 2.711367 2.183020 3.536695 1.096373 3.436470 4.298922 4.204226 2.166860 3.920128 5.432368 5.357676 3.419195 5.889148 2.432230 0.000000 5.097704 2.781026 2.799590 2.175086 3.470560 3.431132 1.094659 4.805764 3.382954 3.923489 2.171955 5.779823 4.662978 3.424633 5.723460 3.770765 4.342751 0.000000 8.815594 3.459985 2.710729 4.142406 2.179436 4.723021 5.233903 1.096930 3.438518 6.118880 6.523027 2.175798 3.916804 6.879527 3.440245 2.403267 4.341258 5.280133 0.000000 5.939979 3.864009 2.794053 2.690959 2.180634 3.592164 2.681433 3.439783 1.094503 4.298581 3.567768 3.921714 2.174101 4.269483 3.440195 3.784931 4.163936 2.702598 4.345930 0.000000 3.029066 6.158233 4.699397 3.455592 5.516709 2.181687 3.922800 6.540787 5.697105 1.093500 3.448909 7.549818 6.832130 2.180580 7.682029 4.740528 2.497391 5.016881 6.754851 5.211748 0.000000 3.028084 5.127760 4.754069 3.451592 5.472854 3.917429 2.179898 6.884788 5.112731 3.447708 1.093694 7.800983 6.291806 2.179983 7.548660 5.554198 5.013729 2.505786 7.397102 4.126024 4.351063 0.000000 10.340309 5.448446 4.699045 5.961843 3.450203 6.536360 6.860037 2.174789 3.922783 7.812148 8.087495 1.095460 3.440301 8.490433 2.181199 4.715530 6.193207 6.797281 2.503525 5.017154 8.412099 8.865008 0.000000 8.033825 5.699805 4.742069 5.059111 3.445472 5.775774 5.175017 3.915477 2.174558 6.490807 5.961116 3.439697 1.095573 6.557902 2.178616 5.546015 6.076351 5.049435 5.012372 2.498803 7.239840 6.388135 4.347148 0.000000 10.024189 6.323759 5.451954 6.312830 3.937986 6.955557 6.842750 3.439876 3.443808 7.970025 7.873153 2.181788 2.180888 8.369671 1.095637 5.901334 6.894927 6.712066 4.345944 4.344235 8.621697 8.467822 2.514702 2.511649 0.000000 0.8564512 0.1607720 0.1470545 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6441 NPrTT= 31955 LenC2= 5972 LenP2D= 19918. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 8.92D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 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= 177 177 177 177 177 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -973.818623547131 -973.886496702051 -0.067873154920 -974.030655192302 -0.144158490251 -974.033308287995 -0.002653095692 -974.035714421753 -0.002406133758 -974.035925308903 -0.000210887151 -974.035945146378 -0.000019837475 -974.035949019711 -0.000003873333 -974.035949305626 -0.000000285915 -974.035949332550 -0.000000026924 -974.035949336658 -0.000000004108 -974.035949336920 -0.000000000262 -974.035949336978 -0.000000000058 -974.035949336995 -0.000000000017 -974.035949337 14 9.618523310785e+02 -4.210441354302e+03 1.309899847459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132806886. IVT= 116871 IEndB= 116871 NGot= 939524096 MDV= 809633121 LenX= 809633121 LenY= 809600639 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.64041222e-01 -3.58263571e-01 4.76768323e-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 35 17 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.017270899 -0.008811275 -0.002200202 -0.004540494 0.034768791 -0.024284213 0.001822973 -0.008507322 0.025628262 -0.001824542 0.004405311 0.005945670 0.000548347 0.004452749 0.005849787 -0.002693259 0.001660706 0.002390772 -0.002159598 -0.001790953 -0.005793178 0.001757949 0.001745426 0.003253603 0.001691019 -0.001828084 -0.006871731 0.005459882 -0.002833727 0.009549946 -0.000134355 -0.001235593 -0.010494588 -0.005017510 -0.004799245 0.008500344 -0.000975413 -0.002088948 -0.009441059 -0.000679961 0.000280054 0.001399164 -0.008349433 -0.007093540 0.000606575 0.000790037 -0.008947836 -0.008429539 -0.001509983 0.001571277 0.003658887 0.000229252 0.001458297 -0.001088814 0.002111135 0.002684489 0.004574990 0.000399573 0.002107654 -0.002093840 0.001878072 -0.000709718 0.000983673 0.001405782 -0.000797780 -0.001256855 -0.002236588 -0.001432514 0.003696774 -0.001466900 -0.001373348 -0.003883496 -0.003776883 -0.002884872 -0.000200933 0.034768791 0.007336878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -974.047683186587 -974.047960654851 -0.000277468263 -974.047960500555 0.000000154296 -974.047961551947 -0.000001051392 -974.047962054981 -0.000000503034 -974.047962089030 -0.000000034049 -974.047962089972 -0.000000000942 -974.047962090125 -0.000000000153 -974.047962090128 -0.000000000004 -974.047962090132 -0.000000000003 -974.047962090 10 9.611393094271e+02 -4.170248097785e+03 1.290267060415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132806886. IVT= 116871 IEndB= 116871 NGot= 939524096 MDV= 809633121 LenX= 809633121 LenY= 809600639 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.21430 0.78366 1.02094 1.29225 1.34586 0.25442 0.49689 0.51938 0.01196 0.01946 0.02661 0.74384 1.22402 0.97434 1.01185 1.08110 0.93352 1.80191 1.78695 1.79822 0.22778 0.22949 0.22829 0.90808 0.71158 0.85884 0.97008 0.69149 0.89470 1.17451 0.81382 0.71610 0.96261 0.90194 0.74307 0.89771 0.12953 0.11510 0.31420 1.17438 0.81397 0.75402 0.38364 0.86833 0.80738 0.91422 -0.13752 0.10119 -0.22039 1.17440 0.81398 0.75735 0.36109 0.87534 0.84450 0.86367 -0.10806 -0.05513 -0.08364 1.17440 0.81403 0.75375 0.55613 0.87963 0.79787 0.93156 0.10795 0.19321 0.19914 1.17439 0.81400 0.75429 0.54560 0.88961 0.80238 0.91899 0.11293 0.21555 0.12185 1.17440 0.81405 0.75423 0.55329 0.89046 0.85813 0.85926 0.07370 0.18772 0.21342 1.17439 0.81400 0.75448 0.55855 0.91874 0.84260 0.84923 0.14397 0.11229 0.18657 1.17439 0.81409 0.75564 0.52256 0.89492 0.81017 0.90941 0.06959 0.20113 0.02692 1.17439 0.81407 0.75531 0.52755 0.88220 0.79738 0.93511 0.00435 0.15072 0.14915 1.17442 0.81415 0.75581 0.52507 0.90736 0.84159 0.85600 0.13402 0.08525 0.13390 1.17442 0.81413 0.75604 0.52473 0.88866 0.85643 0.85958 0.00450 0.18215 0.16825 1.17455 0.81401 0.74939 0.67088 0.77058 0.81745 0.93120 0.03836 0.20629 0.04474 1.17443 0.81416 0.75734 0.53609 0.90712 0.84793 0.84274 0.12376 0.15121 0.07852 0.51205 0.19838 0.51444 0.24452 0.51102 0.21188 0.51544 0.24637 0.51566 0.23134 0.51207 0.23493 0.51198 0.23497 0.51560 0.25291 0.51548 0.25402 0.51541 0.25140 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 Br Cl C C C C C C C C C C C C C H H H H H H H H H H 0.014258 -0.076083 -0.768590 0.540796 0.556472 -0.407661 -0.349591 -0.378655 -0.354830 -0.178823 -0.190221 -0.227564 -0.228900 -0.217440 -0.233304 0.289566 0.241046 0.277099 0.238194 0.253002 0.252999 0.253051 0.231489 0.230498 0.233192 0.00000 -7.13188292e-01 -6.86257444e-01 5.08827708e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8127 -1.7443 1.2933 2.8286 -103.9350 -111.0655 -94.2688 4.9988 -0.9841 2.6167 -0.8452 -7.9757 8.8209 4.9988 -0.9841 2.6167 -199.0676 -46.8269 38.6383 -48.4772 -29.4449 35.2511 -34.0353 -3.3654 9.2510 -16.9178 -5476.2738 -1254.1314 -604.6346 272.0644 312.0583 233.6741 -48.5732 350.7781 -53.9133 -1116.9422 -985.9606 -296.5430 -5.9230 142.3843 60.3801 0 -974.0479621 3.078E-9 2.117E-5 -0.6283929,-5.9297399,6.5581328,3.7165096,-0.7316313,1.9454339 C01 [X(C13H10Br1Cl1)] -0.7131883 -0.6862574 0.5088277 @ 0.000027513 -0.000018769 0.000013615 0.000000627 -0.000006729 -0.000011676 0.000007723 0.000057286 -0.000036322 -0.000016266 0.000001559 -0.000028250 0.000003275 -0.000026334 -0.000012402 0.000019394 -0.000010370 0.000016215 -0.000012707 0.000008193 0.000025397 -0.000050897 -0.000008755 0.000005095 0.000032453 0.000032529 0.000023116 0.000009840 -0.000006967 0.000039995 0.000042482 -0.000031269 0.000001090 0.000030423 0.000053006 0.000020704 -0.000025227 -0.000018833 -0.000004935 -0.000064581 0.000032879 -0.000005612 0.000009313 -0.000015422 -0.000031617 0.000000474 -0.000025077 -0.000000428 -0.000016476 0.000006294 0.000000537 0.000008255 -0.000009923 -0.000001883 0.000006879 0.000007015 -0.000012275 -0.000001630 -0.000014800 -0.000002384 -0.000000356 0.000002275 0.000004282 0.000003291 -0.000008930 0.000008088 -0.000012101 -0.000002781 -0.000016912 0.000003037 -0.000001754 0.000003100 -0.000004740 0.000005675 0.000003464 271.49609999999984 AuxInfo=1/0/N:15,12,13,8,9,6,7,10,11,5,4,14,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25BrClCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s1s10s11;s12s13;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000296042 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H10BrCl)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.49609999999984 0 1 AuxInfo=1/0/N:15,12,13,8,9,6,7,10,11,5,4,14,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25BrClCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s1s10s11;s12s13;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10572.inp" -scrdir="/scratch/" chk=000296042-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296042 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 79 35 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000143 0.000044 0.012382 0.004733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.420235e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 944.7937659782 179 407 179 56 56 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 25 25 25 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 0 271.49609999999984 AuxInfo=1/0/N:15,12,13,8,9,6,7,10,11,5,4,14,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25BrClCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s1s10s11;s12s13;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.257738 0.000000 6.302888 1.950989 0.000000 4.789131 2.840238 1.515550 0.000000 7.088322 2.816799 1.514608 2.582793 0.000000 4.244825 4.071358 2.518375 1.417724 3.457038 0.000000 4.246810 3.175870 2.577074 1.416762 3.415349 2.438833 0.000000 8.397702 3.493299 2.524749 3.835866 1.420368 4.518286 4.793905 0.000000 6.831682 3.711585 2.570177 3.019420 1.418150 3.891849 3.401588 2.445372 0.000000 2.924524 5.203766 3.831931 2.465252 4.700295 1.412966 2.829314 5.843838 4.849309 0.000000 2.926048 4.527802 3.868294 2.460884 4.668857 2.823803 1.411799 6.060622 4.463306 2.457993 0.000000 9.328634 4.707165 3.831025 5.008318 2.459887 5.652351 5.836474 1.410133 2.827329 6.890724 7.044303 0.000000 7.948243 4.870341 3.859934 4.413563 2.455507 5.165101 4.758665 2.819915 1.412134 6.070193 5.727610 2.446073 0.000000 1.963884 5.370520 4.339214 2.825250 5.178949 2.429413 2.432631 6.486851 5.070919 1.409210 1.410394 7.487399 6.300299 0.000000 9.132629 5.287213 4.356367 5.244889 2.842349 5.927433 5.825096 2.446473 2.451126 6.991981 6.906413 1.415153 1.413802 7.410691 0.000000 6.752751 2.413098 1.101616 2.161595 2.156680 2.651867 3.427195 2.636012 3.426959 4.048588 4.594855 4.028573 4.584689 4.823637 4.828539 0.000000 5.091201 4.408161 2.711367 2.183020 3.536695 1.096373 3.436470 4.298922 4.204226 2.166859 3.920127 5.432368 5.357677 3.419194 5.889148 2.432230 0.000000 5.097704 2.781026 2.799590 2.175086 3.470560 3.431132 1.094660 4.805764 3.382954 3.923490 2.171956 5.779822 4.662978 3.424633 5.723460 3.770766 4.342750 0.000000 8.815594 3.459984 2.710729 4.142406 2.179436 4.723021 5.233903 1.096930 3.438518 6.118880 6.523028 2.175798 3.916805 6.879527 3.440245 2.403267 4.341258 5.280133 0.000000 5.939979 3.864009 2.794053 2.690958 2.180634 3.592164 2.681433 3.439783 1.094504 4.298582 3.567768 3.921714 2.174102 4.269482 3.440195 3.784932 4.163936 2.702597 4.345931 0.000000 3.029066 6.158233 4.699396 3.455592 5.516709 2.181687 3.922799 6.540787 5.697105 1.093499 3.448908 7.549817 6.832131 2.180580 7.682029 4.740528 2.497390 5.016881 6.754850 5.211748 0.000000 3.028084 5.127760 4.754070 3.451592 5.472855 3.917429 2.179899 6.884788 5.112732 3.447709 1.093695 7.800983 6.291806 2.179984 7.548661 5.554198 5.013729 2.505786 7.397102 4.126024 4.351064 0.000000 10.340309 5.448446 4.699045 5.961843 3.450204 6.536361 6.860037 2.174789 3.922783 7.812148 8.087495 1.095461 3.440302 8.490433 2.181199 4.715530 6.193207 6.797281 2.503525 5.017154 8.412099 8.865008 0.000000 8.033826 5.699805 4.742069 5.059111 3.445471 5.775774 5.175017 3.915476 2.174558 6.490807 5.961116 3.439696 1.095572 6.557902 2.178616 5.546014 6.076350 5.049435 5.012372 2.498803 7.239840 6.388135 4.347148 0.000000 10.024189 6.323759 5.451954 6.312830 3.937986 6.955557 6.842750 3.439876 3.443808 7.970025 7.873153 2.181788 2.180888 8.369670 1.095637 5.901334 6.894926 6.712066 4.345944 4.344236 8.621696 8.467822 2.514702 2.511648 0.000000 C13H10BrCl 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 0 271.49609999999984 AuxInfo=1/0/N:15,12,13,8,9,6,7,10,11,5,4,14,3,1,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:25BrClCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s1s10s11;s12s13;s3;s6;s7;s8;s9;s10;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8564512 0.1607720 0.1470545 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= 6441 NPrTT= 31955 LenC2= 5972 LenP2D= 19918. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 8.92D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 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= 176 176 176 177 177 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -973.849161854792 -973.900868467541 -0.051706612749 -974.037466278130 -0.136597810589 -974.039938609802 -0.002472331673 -974.047407531435 -0.007468921632 -974.047936370114 -0.000528838679 -974.047967956849 -0.000031586735 -974.047982508491 -0.000014551642 -974.047983480966 -0.000000972475 -974.047983520697 -0.000000039731 -974.047983525467 -0.000000004770 -974.047983526031 -0.000000000564 -974.047983526063 -0.000000000032 -974.047983526079 -0.000000000016 -974.047983526 14 9.611391836736e+02 -4.170247984593e+03 1.290267051415e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=132807178. IVT= 117163 IEndB= 117163 NGot= 402653184 MDV= 272761917 LenX= 272761917 LenY= 272729435 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652751 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=132697701. 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 76 vectors produced by pass 0 Test12= 8.83D-15 1.28D-09 XBig12= 4.26D+02 1.03D+01. AX will form 76 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.83D-15 1.28D-09 XBig12= 7.28D+01 1.74D+00. 75 vectors produced by pass 2 Test12= 8.83D-15 1.28D-09 XBig12= 6.83D-01 1.63D-01. 75 vectors produced by pass 3 Test12= 8.83D-15 1.28D-09 XBig12= 7.89D-04 3.88D-03. 61 vectors produced by pass 4 Test12= 8.83D-15 1.28D-09 XBig12= 1.75D-07 7.13D-05. 9 vectors produced by pass 5 Test12= 8.83D-15 1.28D-09 XBig12= 1.75D-11 4.04D-07. 3 vectors produced by pass 6 Test12= 8.83D-15 1.28D-09 XBig12= 2.74D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 374 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.448 -1.533 130.058 -12.560 4.075 124.033 391.602 -16.819 246.284 -36.409 9.433 260.842 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1253.700S 2018-04-18T00:03:33.000+02:00 -100.68151 -9.97987 -9.97286 -9.93995 -9.93371 -9.93182 -9.93088 -9.93075 -9.92663 -9.91980 -9.91958 -9.91880 -9.91824 -9.91787 -9.16010 -6.98563 -6.97252 -6.97228 -0.81694 -0.79717 -0.77046 -0.74732 -0.70239 -0.69774 -0.68823 -0.68209 -0.61724 -0.57435 -0.56121 -0.55282 -0.52920 -0.48117 -0.46539 -0.44181 -0.42791 -0.42325 -0.41337 -0.39836 -0.39227 -0.38623 -0.37879 -0.37192 -0.35161 -0.33568 -0.33101 -0.32146 -0.32075 -0.31013 -0.28379 -0.26054 -0.25845 -0.25240 -0.24743 -0.23801 -0.23373 -0.22278 -0.08476 -0.06071 -0.05527 -0.05222 -0.04828 -0.00977 0.04076 0.04766 0.05422 0.07326 0.08589 0.08653 0.09585 0.10511 0.12261 0.12664 0.13570 0.13925 0.14778 0.15538 0.16295 0.16689 0.18098 0.19411 0.20377 0.21297 0.22552 0.24083 0.24894 0.25976 0.26701 0.28200 0.28620 0.29546 0.31008 0.31877 0.32502 0.32837 0.33411 0.34180 0.34638 0.35087 0.35340 0.36052 0.36604 0.37963 0.38330 0.38673 0.39305 0.39636 0.40056 0.40687 0.41567 0.41854 0.42442 0.42886 0.44913 0.45338 0.45731 0.47770 0.48259 0.49181 0.51139 0.52921 0.54214 0.56038 0.59791 0.60023 0.61320 0.61454 0.63288 0.63838 0.66039 0.66750 0.69573 0.70592 0.72000 0.73068 0.74676 0.75989 0.80926 0.85572 0.89118 0.90480 0.91409 0.92130 0.93541 0.94677 0.98939 0.99519 1.01957 1.04537 1.06178 1.06757 1.12541 1.15185 1.16738 1.19182 1.27142 1.27630 1.33118 1.35575 1.44007 1.48812 5.92173 5.93966 5.94646 7.44183 8.71581 22.26116 22.35009 22.50198 22.52914 22.54540 22.55026 22.60327 22.62923 22.66404 22.67025 22.67756 22.75723 22.76712 217.58736 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 Br Cl C C C C C C C C C C C C C H H H H H H H H H H 0.014253 -0.076162 -0.768342 0.540853 0.556476 -0.407607 -0.349784 -0.378569 -0.355086 -0.178910 -0.190198 -0.227568 -0.228819 -0.217346 -0.233341 0.289518 0.241016 0.277122 0.238186 0.253083 0.253029 0.253031 0.231497 0.230458 0.233209 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Cl C C C C C C C C C C C C C 0.014253 -0.076162 -0.478824 0.540853 0.556476 -0.166591 -0.072662 -0.140383 -0.102003 0.074119 0.062833 0.003929 0.001639 -0.217346 -0.000132 0.00000 -6.66367430e-01 -7.62632575e-01 4.61240792e-01 2.38447742e+02 -1.53327081e+00 1.30058411e+02 -1.25597465e+01 4.07513450e+00 1.24032598e+02 -5.3603 0.0010 0.0017 0.0019 1.3281 6.9750 20.3198 34.9624 45.7512 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1395 34.9600 45.7470 95.3929 115.1165 144.8790 194.4670 221.4145 261.8049 297.0980 331.9336 364.0253 400.4548 405.4263 485.1531 492.7404 590.0892 612.8356 614.2417 640.0510 678.8970 699.5571 718.7494 778.7994 787.4758 834.3135 843.8838 851.4786 854.1423 930.7402 955.9810 975.6076 980.6392 990.6716 995.6861 1000.2374 1026.8633 1061.8945 1086.3326 1110.0855 1171.4458 1174.5262 1182.1779 1188.6183 1192.8124 1214.1914 1278.0355 1300.7280 1334.8903 1372.0896 1387.3222 1393.4590 1442.5765 1472.3759 1482.4506 1578.0380 1592.1336 1595.9614 1610.4161 3069.6134 3123.0006 3131.4223 3132.2545 3143.9964 3148.8326 3155.6128 3168.1795 3171.0045 3174.1736 4.4076 5.8956 4.3856 8.2188 10.5503 7.7674 9.4196 6.1102 5.6925 5.2109 6.0682 8.0053 2.8058 2.9063 3.5095 3.8945 5.0450 6.1670 6.2674 5.9677 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