Gaussian 09 GINC-KIMIK2019 CBGUSER 000033562 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 243.8828999999999 0 1 AuxInfo=1/0/N:6,8,7,9,3,4,5,1,2/E:(1,2,3,4)(5,6)(8,9)/rA:19BrBrCCCCCCCHHHHHHHHHH/rB:;;;s1s2s3s4;s3;s3;s4s6;s4s7;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19350.inp" -scrdir="/scratch/" chk=000033562.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033562 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 79 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 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 (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 1 2 3 3 3 3 4 4 4 4 6 6 6 7 7 7 8 8 9 9 5 5 5 6 7 10 5 8 9 11 8 12 13 9 14 15 16 17 18 19 1.952 1.952 1.5334 1.5502 1.5502 1.0925 1.5334 1.5503 1.5502 1.0924 1.5405 1.0951 1.0952 1.5406 1.0953 1.0951 1.0952 1.0951 1.0951 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 5 5 5 8 8 9 1 1 1 2 2 3 3 3 3 8 8 12 3 3 3 9 9 14 4 4 4 6 6 16 4 4 4 7 7 18 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 6 7 10 7 10 10 8 9 11 9 11 11 2 3 4 3 4 4 8 12 13 12 13 13 9 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 103.2634 103.2624 116.7669 105.5545 113.3564 113.3534 103.2566 103.2606 116.7665 105.5491 113.3612 113.3608 107.7502 113.9765 113.9816 113.9745 113.9836 92.8432 102.6869 111.8314 112.5521 110.8568 111.7118 107.2592 102.6906 112.5507 111.8288 111.7133 110.8557 107.2592 102.6972 112.5426 111.8255 111.7157 110.8582 107.2592 102.6898 111.8259 112.5506 110.8586 111.7144 107.2591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 8 8 8 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 8 8 8 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 1 2 4 1 2 4 1 2 4 8 12 13 8 12 13 8 12 13 9 14 15 9 14 15 9 14 15 1 2 3 1 2 3 1 2 3 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 4 16 17 4 16 17 4 16 17 4 18 19 4 18 19 4 18 19 -172.7689 62.9722 -54.8992 -62.9767 172.7643 54.893 62.1249 -62.1341 179.9946 35.3221 -83.5806 155.5925 -72.7534 168.3439 47.5171 162.608 43.7054 -77.1215 -35.3107 -155.5845 83.5915 72.7655 -47.5083 -168.3323 -162.5941 77.1321 -43.6919 172.7529 -62.9761 54.8876 62.9694 -172.7596 -54.8959 -62.1401 62.1308 179.9946 -35.3075 -155.5841 83.6 72.7617 -47.5149 -168.3309 -162.5911 77.1322 -43.6837 35.3193 -83.5845 155.5938 -72.747 168.3492 47.5275 162.6056 43.7018 -77.12 -0.0078 120.8383 -119.5903 119.5751 -119.5788 -0.0074 -120.857 -0.011 119.5604 -0.005 119.5739 -120.8554 120.8455 -119.5755 -0.0049 -119.5864 -0.0075 119.5632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 2628 NPrTT= 12435 LenC2= 2627 LenP2D= 9888. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 112 RedAO= T EigKep= 1.38D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00639 0.01751 0.01987 0.02561 0.02886 0.03189 0.03738 0.04213 0.04354 0.04540 0.05080 0.05196 0.05312 0.05601 0.06326 0.06647 0.06792 0.06794 0.06794 0.07071 0.07161 0.08541 0.08933 0.09061 0.10127 0.10223 0.10604 0.11177 0.13090 0.15289 0.15929 0.17639 0.24632 0.24726 0.25469 0.25763 0.25795 0.27737 0.28236 0.30810 0.34212 0.34216 0.34220 0.34226 0.34228 0.34230 0.34234 0.34531 0.34633 0.34714 RFO step: Lambda=-1.03661117D-05. 1 2 3 0.00166081 0.00000459 0.00000000 0.00000739 0.00000645 0.00000645 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.83953 3.83953 2.94219 2.95269 2.95270 2.07785 2.94218 2.95272 2.95269 2.07785 2.98521 2.08412 2.08610 2.98523 2.08610 2.08411 2.08610 2.08412 2.08412 2.08610 1.76295 1.76293 2.01663 1.87543 2.00743 2.00741 1.76293 1.76295 2.01664 1.87542 2.00740 2.00743 1.84979 1.98621 1.98624 1.98624 1.98621 1.67185 1.80675 1.94471 1.92510 1.93838 1.96555 1.88385 1.80675 1.92507 1.94473 1.96554 1.93840 1.88386 1.80675 1.92506 1.94472 1.96555 1.93841 1.88385 1.80675 1.94471 1.92509 1.93838 1.96555 1.88386 -3.04443 1.11696 -0.96372 -1.11698 3.04441 0.96373 1.06087 -1.06092 3.14158 0.60209 -1.48238 2.70886 -1.23701 2.96170 0.86976 2.78620 0.70173 -1.39022 -0.60213 -2.70887 1.48237 1.23699 -0.86975 -2.96170 -2.78621 1.39024 -0.70171 3.04441 -1.11698 0.96372 1.11697 -3.04443 -0.96372 -1.06093 1.06086 3.14157 -0.60212 -2.70887 1.48238 1.23699 -0.86976 -2.96169 -2.78621 1.39023 -0.70170 0.60209 -1.48237 2.70886 -1.23701 2.96171 0.86976 2.78621 0.70174 -1.39021 0.00002 2.07910 -2.08882 2.08883 -2.11527 -0.00001 -2.07911 -0.00003 2.11524 0.00002 2.08883 -2.07910 2.07912 -2.11526 -0.00001 -2.08881 -0.00001 2.11525 0.00024 0.00024 -0.00057 -0.00045 -0.00045 -0.00017 -0.00057 -0.00045 -0.00045 -0.00017 -0.00009 -0.00037 -0.00022 -0.00010 -0.00021 -0.00037 -0.00022 -0.00038 -0.00037 -0.00022 -0.00019 -0.00019 0.00011 0.00007 0.00007 0.00007 -0.00019 -0.00019 0.00011 0.00007 0.00007 0.00007 -0.00005 -0.00009 -0.00009 -0.00009 -0.00009 0.00042 0.00005 -0.00016 0.00003 0.00001 -0.00005 0.00011 0.00005 0.00003 -0.00016 -0.00005 0.00001 0.00011 0.00005 0.00003 -0.00016 -0.00005 0.00001 0.00011 0.00005 -0.00016 0.00003 0.00001 -0.00005 0.00011 -0.00009 0.00012 0.00002 -0.00012 0.00009 -0.00002 -0.00010 0.00010 0.00000 -0.00016 -0.00012 -0.00017 0.00010 0.00014 0.00009 -0.00012 -0.00008 -0.00013 0.00016 0.00017 0.00012 -0.00010 -0.00009 -0.00014 0.00012 0.00013 0.00008 0.00009 -0.00012 -0.00002 0.00012 -0.00009 0.00002 0.00010 -0.00010 0.00000 0.00016 0.00017 0.00012 -0.00010 -0.00009 -0.00014 0.00012 0.00013 0.00008 -0.00016 -0.00012 -0.00017 0.00010 0.00014 0.00009 -0.00012 -0.00008 -0.00013 0.00000 0.00004 0.00016 -0.00016 -0.00012 0.00000 -0.00004 0.00000 0.00012 0.00000 -0.00016 -0.00004 0.00004 -0.00012 0.00000 0.00016 0.00000 0.00012 0.00198 0.00198 -0.00036 0.00026 0.00026 -0.00022 -0.00036 0.00026 0.00026 -0.00022 -0.00068 -0.00002 0.00035 -0.00068 0.00035 -0.00002 0.00035 -0.00002 -0.00002 0.00035 -0.00033 -0.00033 -0.00231 0.00051 0.00112 0.00112 -0.00033 -0.00032 -0.00231 0.00051 0.00112 0.00111 -0.00271 0.00073 0.00073 0.00073 0.00073 0.00026 0.00010 0.00014 -0.00039 -0.00046 -0.00067 0.00121 0.00009 -0.00040 0.00014 -0.00067 -0.00045 0.00121 0.00009 -0.00039 0.00014 -0.00067 -0.00046 0.00121 0.00010 0.00014 -0.00039 -0.00046 -0.00067 0.00121 -0.00142 0.00107 -0.00018 -0.00106 0.00143 0.00018 -0.00124 0.00125 0.00001 -0.00001 0.00041 -0.00094 0.00032 0.00074 -0.00061 -0.00247 -0.00206 -0.00340 -0.00001 0.00092 -0.00042 -0.00034 0.00060 -0.00075 0.00245 0.00338 0.00204 0.00143 -0.00107 0.00018 0.00107 -0.00143 -0.00018 0.00125 -0.00125 0.00000 -0.00001 0.00092 -0.00043 -0.00034 0.00060 -0.00076 0.00245 0.00339 0.00203 -0.00001 0.00041 -0.00094 0.00032 0.00073 -0.00061 -0.00247 -0.00206 -0.00340 0.00001 -0.00074 0.00002 0.00001 -0.00075 0.00001 0.00077 0.00001 0.00077 0.00001 0.00001 0.00077 -0.00075 -0.00075 0.00001 0.00002 0.00001 0.00077 0.00075 0.00075 -0.00241 -0.00182 -0.00182 -0.00036 -0.00240 -0.00183 -0.00182 -0.00036 0.00062 -0.00117 -0.00089 0.00061 -0.00088 -0.00117 -0.00089 -0.00117 -0.00117 -0.00089 -0.00210 -0.00207 -0.00003 -0.00006 0.00170 0.00171 -0.00207 -0.00209 -0.00003 -0.00006 0.00171 0.00170 -0.00079 -0.00080 -0.00081 -0.00081 -0.00079 0.00423 0.00087 -0.00228 0.00007 0.00087 -0.00076 0.00111 0.00087 0.00009 -0.00231 -0.00074 0.00085 0.00111 0.00087 0.00010 -0.00230 -0.00075 0.00085 0.00111 0.00088 -0.00229 0.00007 0.00087 -0.00076 0.00111 -0.00056 0.00177 0.00060 -0.00179 0.00054 -0.00063 -0.00116 0.00117 0.00000 -0.00171 -0.00211 -0.00207 0.00135 0.00095 0.00100 -0.00226 -0.00267 -0.00262 0.00181 0.00213 0.00218 -0.00128 -0.00095 -0.00090 0.00233 0.00266 0.00271 0.00054 -0.00179 -0.00063 0.00177 -0.00055 0.00060 0.00117 -0.00115 0.00001 0.00181 0.00214 0.00218 -0.00127 -0.00094 -0.00090 0.00234 0.00267 0.00271 -0.00171 -0.00212 -0.00207 0.00135 0.00094 0.00099 -0.00227 -0.00268 -0.00263 -0.00006 0.00021 0.00173 -0.00182 -0.00155 -0.00003 -0.00029 -0.00002 0.00150 -0.00006 -0.00182 -0.00029 0.00021 -0.00155 -0.00003 0.00174 -0.00002 0.00150 0.00274 0.00274 -0.00276 -0.00156 -0.00156 -0.00058 -0.00276 -0.00158 -0.00156 -0.00058 -0.00006 -0.00119 -0.00054 -0.00007 -0.00053 -0.00119 -0.00054 -0.00119 -0.00119 -0.00054 -0.00242 -0.00239 -0.00232 0.00044 0.00278 0.00280 -0.00239 -0.00242 -0.00233 0.00044 0.00280 0.00278 -0.00349 -0.00007 -0.00009 -0.00009 -0.00007 0.00450 0.00097 -0.00215 -0.00033 0.00041 -0.00142 0.00232 0.00097 -0.00031 -0.00217 -0.00141 0.00040 0.00232 0.00097 -0.00029 -0.00216 -0.00142 0.00039 0.00232 0.00097 -0.00215 -0.00033 0.00041 -0.00143 0.00232 -0.00198 0.00285 0.00042 -0.00286 0.00197 -0.00045 -0.00240 0.00243 0.00001 -0.00172 -0.00171 -0.00301 0.00167 0.00169 0.00039 -0.00474 -0.00473 -0.00603 0.00180 0.00305 0.00175 -0.00161 -0.00036 -0.00166 0.00479 0.00605 0.00475 0.00197 -0.00286 -0.00045 0.00285 -0.00198 0.00043 0.00243 -0.00240 0.00001 0.00180 0.00306 0.00174 -0.00161 -0.00035 -0.00166 0.00480 0.00606 0.00474 -0.00172 -0.00171 -0.00301 0.00167 0.00168 0.00038 -0.00475 -0.00474 -0.00603 -0.00005 -0.00053 0.00175 -0.00182 -0.00230 -0.00002 0.00048 0.00000 0.00228 -0.00005 -0.00181 0.00047 -0.00054 -0.00230 -0.00002 0.00175 -0.00001 0.00227 3.84227 3.84227 2.93943 2.95113 2.95114 2.07727 2.93943 2.95114 2.95113 2.07727 2.98515 2.08293 2.08556 2.98515 2.08557 2.08292 2.08557 2.08292 2.08293 2.08556 1.76053 1.76054 2.01431 1.87587 2.01021 2.01021 1.76054 1.76054 2.01431 1.87586 2.01020 2.01021 1.84630 1.98614 1.98615 1.98615 1.98614 1.67635 1.80772 1.94256 1.92477 1.93880 1.96413 1.88618 1.80772 1.92477 1.94256 1.96413 1.93879 1.88618 1.80772 1.92476 1.94256 1.96413 1.93880 1.88618 1.80772 1.94257 1.92477 1.93879 1.96413 1.88618 -3.04641 1.11981 -0.96330 -1.11983 3.04639 0.96328 1.05847 -1.05849 3.14158 0.60037 -1.48408 2.70586 -1.23534 2.96339 0.87015 2.78145 0.69700 -1.39625 -0.60033 -2.70581 1.48412 1.23537 -0.87011 -2.96336 -2.78141 1.39629 -0.69696 3.04639 -1.11984 0.96328 1.11981 -3.04641 -0.96329 -1.05850 1.05847 3.14158 -0.60033 -2.70581 1.48413 1.23538 -0.87010 -2.96335 -2.78141 1.39629 -0.69696 0.60037 -1.48409 2.70585 -1.23534 2.96339 0.87014 2.78146 0.69700 -1.39625 -0.00003 2.07857 -2.08706 2.08701 -2.11757 -0.00002 -2.07863 -0.00003 2.11752 -0.00002 2.08702 -2.07863 2.07858 -2.11757 -0.00002 -2.08706 -0.00002 2.11752 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000569 0.000169 0.009586 0.001661 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.743721e-05 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 1 2 3 3 3 3 4 4 4 4 6 6 6 7 7 7 8 8 9 9 5 5 5 6 7 10 5 8 9 11 8 12 13 9 14 15 16 17 18 19 2.0318 2.0318 1.5569 1.5625 1.5625 1.0996 1.5569 1.5625 1.5625 1.0996 1.5797 1.1029 1.1039 1.5797 1.1039 1.1029 1.1039 1.1029 1.1029 1.1039 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0002 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 5 5 5 6 6 7 5 5 5 8 8 9 1 1 1 2 2 3 3 3 3 8 8 12 3 3 3 9 9 14 4 4 4 6 6 16 4 4 4 7 7 18 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 6 7 10 7 10 10 8 9 11 9 11 11 2 3 4 3 4 4 8 12 13 12 13 13 9 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 101.0096 101.0087 115.5447 107.454 115.0173 115.016 101.0086 101.0097 115.5451 107.4538 115.0158 115.0174 105.9851 113.8016 113.8029 113.8029 113.8015 95.7902 103.5192 111.4237 110.2999 111.0612 112.6179 107.9368 103.5194 110.2986 111.4248 112.617 111.0619 107.9372 103.5193 110.2978 111.4244 112.6178 111.0628 107.9368 103.5189 111.4239 110.2998 111.0611 112.6179 107.9373 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 6 6 6 7 7 7 10 10 10 5 5 5 7 7 7 10 10 10 5 5 5 6 6 6 10 10 10 8 8 8 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 8 8 8 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 1 2 4 1 2 4 1 2 4 8 12 13 8 12 13 8 12 13 9 14 15 9 14 15 9 14 15 1 2 3 1 2 3 1 2 3 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 4 16 17 4 16 17 4 16 17 4 18 19 4 18 19 4 18 -174.4328 63.9973 -55.2172 -63.998 174.4321 55.2176 60.7834 -60.7864 179.9991 34.4974 -84.934 155.2063 -70.8755 169.6932 49.8334 159.6373 40.2059 -79.6538 -34.4993 -155.2065 84.9335 70.8742 -49.8331 -169.693 -159.6378 79.6549 -40.2051 174.432 -63.9983 55.2174 63.9974 -174.4328 -55.2172 -60.7867 60.7831 179.9987 -34.4992 -155.2069 84.9344 70.8743 -49.8334 -169.6922 -159.6381 79.6542 -40.2045 34.4974 -84.9337 155.2061 -70.8753 169.6936 49.8333 159.6379 40.2069 -79.6534 0.0011 119.1238 -119.6803 119.6809 -121.1963 -0.0005 -119.1243 -0.0015 121.1943 0.0013 119.681 -119.1237 119.1246 -121.1956 -0.0004 -119.6803 -0.0005 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.8828999999999 AuxInfo=1/0/N:6,8,7,9,3,4,5,1,2/E:(1,2,3,4)(5,6)(8,9)/rA:19BrBrCCCCCCCHHHHHHHHHH/rB:;;;s1s2s3s4;s3;s3;s4s6;s4s7;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.153400 0.000000 2.931609 2.931578 0.000000 2.931691 2.931723 2.221700 0.000000 1.952005 1.952005 1.533411 1.533407 0.000000 4.241662 3.194724 1.550173 2.413779 2.417666 0.000000 3.194817 4.241656 1.550207 2.413688 2.417676 2.468800 0.000000 4.241693 3.194866 2.413527 1.550273 2.417628 1.540500 2.909886 0.000000 3.194796 4.241716 2.413695 1.550217 2.417650 2.910172 1.540600 2.468800 0.000000 3.232718 3.232752 1.092468 3.271220 2.248049 2.222454 2.222449 3.395771 3.395880 0.000000 3.232932 3.232898 3.271186 1.092434 2.248016 3.395941 3.395918 2.222578 2.222522 4.279300 0.000000 4.724600 2.948443 2.205611 3.165448 2.872989 1.095055 3.445115 2.184833 3.929893 2.505935 4.025997 0.000000 5.062090 4.282035 2.214670 3.182567 3.375168 1.095203 2.627845 2.195655 3.244761 2.711581 4.173026 1.763596 0.000000 4.282211 5.062082 2.214736 3.182468 3.375205 2.627794 1.095273 3.244351 2.195815 2.711662 4.172968 3.619245 2.311200 0.000000 2.948662 4.724702 2.205659 3.165490 2.873105 3.445133 1.095122 3.929733 2.184957 2.505843 4.026151 4.321800 3.619266 1.763707 0.000000 5.062039 4.282234 3.182263 2.214672 3.375084 2.195734 3.244280 1.095243 2.627673 4.172785 2.711678 2.926693 2.350900 3.296372 4.307192 0.000000 4.724789 2.948802 3.165388 2.205675 2.873088 2.184898 3.929748 1.095118 3.445121 4.026067 2.505921 2.320300 2.926584 4.307277 4.905291 1.763680 0.000000 2.948533 4.724656 3.165404 2.205608 2.872961 3.929920 2.184970 3.445137 1.095091 4.025975 2.505942 4.905312 4.307610 2.926799 2.320400 3.619152 4.321800 0.000000 4.282076 5.062124 3.182470 2.214661 3.375116 3.244764 2.195748 2.627845 1.095166 4.172950 2.711604 4.307568 3.297074 2.351000 2.926653 2.311100 3.619226 1.763594 0.000000 0.9530532 0.8896801 0.5366778 -9.89855 -9.89854 -0.84569 -0.76228 -0.73481 -0.68248 -0.67313 -0.62817 -0.54861 -0.49956 -0.49504 -0.47115 -0.43837 -0.43629 -0.37025 -0.36463 -0.34316 -0.34228 -0.33164 -0.32411 -0.31316 -0.30234 -0.29411 -0.26857 -0.26041 -0.25106 -0.24329 -0.23585 -0.06347 -0.03296 0.02782 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-0.09844 0.04772 -0.02371 0.08022 0.02910 -0.10676 0.03263 0.00200 -0.04617 -0.03401 -0.03225 0.04141 -0.07883 0.05113 -0.05871 0.16126 -0.00474 -0.02545 0.00693 -0.14818 -0.63418 -0.00235 0.45867 -0.64693 -0.51291 0.03576 0.32315 -0.22693 0.58041 0.56162 1.22177 -0.00782 -0.03490 0.06145 -0.58516 0.69818 0.57381 0.61034 0.09019 -0.23102 0.52501 0.66049 1.47528 0.51820 -0.26844 0.17460 0.12850 1.54247 -0.63362 1.25010 -0.25077 0.11803 0.24676 -0.11103 -0.11945 0.27218 -0.23116 -0.30260 0.13410 -0.40266 0.31995 0.93351 2.63414 -0.49218 -0.92069 -0.42928 1.09021 0.81025 -1.23344 -0.03515 -0.15370 1.03829 0.44353 -1.05880 1.48842 0.29457 0.90764 -1.70832 2.18058 -0.19753 -0.02308 0.09168 -0.71807 0.15899 -0.04696 0.01088 0.08017 -0.10408 0.04586 -0.08354 -0.04324 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 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 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 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 H 1S|2S|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 1.21447 0.76684 1.21545 1.07175 1.36967 0.39465 0.25920 0.53013 0.02548 0.02419 0.03597 1.21447 0.76684 1.21545 1.07175 1.36967 0.39465 0.25920 0.53013 0.02548 0.02418 0.03597 1.17435 0.81403 0.72876 0.54507 0.83186 0.87398 0.90751 -0.03699 0.00758 0.19768 1.17435 0.81403 0.72876 0.54511 0.83183 0.87397 0.90752 -0.03697 0.00760 0.19769 1.17468 0.81379 0.71565 0.85348 0.81456 0.70734 0.94262 0.12314 0.22459 0.25789 1.17427 0.81420 0.72347 0.62401 0.90723 0.89597 0.86751 0.21831 0.17614 0.10625 1.17427 0.81420 0.72346 0.62409 0.90718 0.89594 0.86748 0.21822 0.17608 0.10631 1.17427 0.81420 0.72346 0.62407 0.90719 0.89593 0.86751 0.21821 0.17612 0.10629 1.17427 0.81420 0.72347 0.62404 0.90723 0.89594 0.86748 0.21829 0.17615 0.10627 0.52020 0.20276 0.52021 0.20275 0.51877 0.20115 0.51901 0.25949 0.51898 0.25955 0.51874 0.20124 0.51899 0.25953 0.51874 0.20123 0.51875 0.20119 0.51902 0.25946 -2.9987 0.0000 0.0000 2.9987 -75.6114 -73.0299 -72.5515 0.0000 0.0000 0.0005 -1.8804 0.7010 1.1795 0.0000 0.0000 0.0005 -111.0144 -0.0012 0.0039 -30.1838 0.0000 -0.0007 -34.9049 0.0003 -0.0009 -0.0011 -1051.6294 -799.6794 -318.9714 -0.0013 -0.0038 0.0007 0.0070 -0.0017 0.0088 -297.0375 -235.3374 -194.9197 0.0042 -0.0026 -0.0005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.8828999999999 AuxInfo=1/0/N:6,8,7,9,3,4,5,1,2/E:(1,2,3,4)(5,6)(8,9)/rA:19BrBrCCCCCCCHHHHHHHHHH/rB:;;;s1s2s3s4;s3;s3;s4s6;s4s7;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.245005 0.000000 3.017540 3.017561 0.000000 3.017558 3.017534 2.310244 0.000000 2.031793 2.031792 1.556942 1.556937 0.000000 4.317517 3.235063 1.562495 2.467986 2.407203 0.000000 3.235029 4.317521 1.562501 2.467975 2.407192 2.519394 0.000000 4.317527 3.235027 2.467972 1.562511 2.407195 1.579705 2.973696 0.000000 3.235063 4.317515 2.467985 1.562497 2.407202 2.973689 1.579714 2.519401 0.000000 3.281487 3.281541 1.099551 3.353362 2.260421 2.259091 2.259081 3.459181 3.459188 0.000000 3.281546 3.281483 3.353364 1.099551 2.260422 3.459186 3.459188 2.259088 2.259095 4.344143 0.000000 4.791134 2.965376 2.217332 3.224507 2.869190 1.102867 3.494471 2.227995 3.994875 2.527997 4.086167 0.000000 5.134237 4.329607 2.203827 3.235429 3.363149 1.103918 2.670385 2.248428 3.311752 2.739449 4.249185 1.784611 0.000000 4.329568 5.134235 2.203814 3.235413 3.363130 2.670362 1.103917 3.311750 2.248423 2.739426 4.249180 3.664166 2.346700 0.000000 2.965332 4.791148 2.217350 3.224496 2.869185 3.494476 1.102866 3.994882 2.228010 2.527996 4.086173 4.364156 3.664191 1.784613 0.000000 5.134234 4.329567 3.235412 2.203814 3.363128 2.248426 3.311750 1.103918 2.670359 4.249180 2.739417 2.991136 2.428800 3.377283 4.380438 0.000000 4.791156 2.965338 3.224503 2.217355 2.869193 2.228014 3.994885 1.102866 3.494479 4.086175 2.527993 2.372398 2.991143 4.380442 4.967312 1.784611 0.000000 2.965373 4.791132 3.224504 2.217336 2.869188 3.994874 2.228000 3.494480 1.102866 4.086165 2.528007 4.967300 4.380441 2.991128 2.372387 3.664164 4.364162 0.000000 4.329607 5.134231 3.235425 2.203828 3.363145 3.311747 2.248435 2.670386 1.103918 4.249184 2.739448 4.380438 3.377282 2.428795 2.991142 2.346690 3.664186 1.784616 0.000000 0.9238214 0.8429770 0.5154945 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= 112 112 112 112 112 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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= 2628 NPrTT= 12435 LenC2= 2625 LenP2D= 9858. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 112 RedAO= T EigKep= 1.52D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -298.919190721054 -298.941942168513 -0.022751447459 -299.092694464730 -0.150752296217 -299.093689128089 -0.000994663359 -299.098473041962 -0.004783913872 -299.098560320818 -0.000087278857 -299.098567207737 -0.000006886919 -299.098567484293 -0.000000276555 -299.098567490372 -0.000000006080 -299.098567490878 -0.000000000505 -299.098567490882 -0.000000000005 -299.098567491 11 2.802584245868e+02 -1.551899511929e+03 5.382855189164e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21048441. IVT= 57564 IEndB= 57564 NGot= 939524096 MDV= 919441577 LenX= 919441577 LenY= 919428592 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.17978987e+00 -1.00650928e-05 4.09818130e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.013758252 0.019028617 0.000001648 0.013757487 -0.019028427 0.000008859 -0.013001440 0.000010448 -0.029192171 -0.013024277 -0.000017179 0.029110513 -0.021503736 0.000002725 -0.000012696 0.002865975 -0.006922671 -0.008186306 0.002849254 0.006960039 -0.008186014 0.002870347 -0.006948523 0.008266528 0.002906720 0.006942724 0.008171672 0.004938264 -0.000000853 -0.004181426 0.004933500 -0.000002774 0.004202986 0.002570297 -0.003794578 -0.003224100 -0.002902664 0.003409959 -0.004969803 -0.002862783 -0.003405418 -0.004947512 0.002549396 0.003760056 -0.003208673 -0.002883443 0.003399772 0.004953433 0.002548609 -0.003764966 0.003210048 0.002557673 0.003781832 0.003209480 -0.002927431 -0.003410783 0.004973533 0.029192171 0.008870529 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -299.107573992795 -299.107746152718 -0.000172159924 -299.107702457480 0.000043695239 -299.107772867591 -0.000070410112 -299.107773670014 -0.000000802423 -299.107773757160 -0.000000087145 -299.107773760712 -0.000000003552 -299.107773760775 -0.000000000063 -299.107773760769 0.000000000005 -299.107773760773 -0.000000000004 -299.107773761 10 2.797505356279e+02 -1.537598849657e+03 5.314466637721e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21047323. IVT= 57564 IEndB= 57564 NGot= 939524096 MDV= 919441577 LenX= 919441577 LenY= 919428592 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= 6328 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 O O O O O O O O O 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 -10.012069 -9.928578 -9.928571 -9.907665 -9.907646 -9.907601 -9.907596 -0.830396 -0.747001 -0.724699 -0.677417 -0.675975 -0.622134 -0.554667 -0.500507 -0.492731 -0.466395 -0.431009 -0.428962 -0.370163 -0.362583 -0.338272 -0.334825 -0.329986 -0.326860 -0.315594 -0.302375 -0.297520 -0.269993 -0.264014 -0.248483 -0.243342 -0.234167 -0.080695 -0.048521 0.026891 0.038332 0.039158 0.058262 0.063925 0.067849 0.080302 0.083660 0.104794 0.115921 0.124945 0.125728 0.129175 0.130177 0.173316 0.174489 0.174718 0.195132 0.209456 0.218847 0.223092 0.261391 0.265625 0.274311 0.277133 0.289066 0.294297 0.300440 0.300530 0.327666 0.361392 0.399308 0.408385 0.413831 0.417061 0.421392 0.422662 0.425512 0.431353 0.432724 0.451265 0.456942 0.481220 0.487933 0.501143 0.503494 0.522092 0.533081 0.593106 0.656311 0.752483 0.791921 0.904196 0.947337 1.003577 1.020810 1.029341 1.033075 1.037295 1.101856 1.106487 1.157033 1.181389 1.208115 1.240669 1.294766 1.423499 1.467994 7.182116 7.196227 22.417286 22.568206 22.582207 22.607005 22.630584 22.656581 22.663792 15.962109 15.957652 15.958569 15.957778 15.959825 15.956931 15.957533 1.150655 0.769490 0.592809 1.344082 1.440551 1.338366 1.393889 1.301847 1.296204 0.922396 0.945966 0.889850 1.102604 1.035397 1.216820 1.119163 1.172528 1.132716 1.191398 1.113784 1.265343 1.312275 0.737046 0.730950 0.884983 0.763760 1.436787 1.387172 0.323180 0.337678 0.287031 0.326893 0.765305 0.361280 0.792879 1.250807 0.895804 1.132023 1.043290 1.141023 1.227149 1.350876 1.239427 1.393037 1.220870 1.484579 1.187249 1.216237 1.206362 1.661313 1.710807 1.274545 1.095041 1.175562 1.104020 1.100499 1.715341 1.258963 1.781073 1.562596 1.553513 2.032892 1.086698 1.997157 2.589625 2.583206 1.423446 1.685668 2.229450 2.070009 1.384054 1.433539 1.384514 1.074382 1.853982 1.732206 1.098060 1.498901 1.829819 2.730889 3.029428 2.983312 3.109285 2.738343 3.021760 3.171403 3.250075 2.734953 2.537429 2.563765 2.692072 2.821577 2.797318 2.907738 2.802054 2.870120 3.310821 3.326688 57.407719 57.401160 57.415336 57.410626 57.370790 57.387531 57.366746 2.797505356279D+02 PT287.900S Tue May 2 15:27:01 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br C C C C C C C H H H H H H H H H H 0.092198 0.092202 -0.043832 -0.043887 -0.627743 -0.507367 -0.507233 -0.507239 -0.507352 0.277040 0.277040 0.280087 0.221504 0.221470 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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 O|O|O|O|O|O|O|O|O|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 -10.01207 -9.92858 -9.92857 -9.90766 -9.90765 -9.90760 -9.90760 -0.83040 -0.74700 -0.72470 -0.67742 -0.67598 -0.62213 -0.55467 -0.50051 -0.49273 -0.46639 -0.43101 -0.42896 -0.37016 -0.36258 -0.33827 -0.33482 -0.32999 -0.32686 -0.31559 -0.30237 -0.29752 -0.26999 -0.26401 -0.24848 -0.24334 -0.23417 -0.08069 -0.04852 0.02689 0.03833 0.03916 0.05826 0.06393 0.06785 0.08030 0.08366 0.10479 0.11592 0.12494 0.12573 0.12918 0.13018 0.17332 0.17449 0.17472 0.19513 0.20946 0.21885 0.22309 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-0.03114 0.00807 0.01926 -0.04762 0.04384 -0.01230 -0.02759 -0.00774 -0.05563 -0.09959 0.08459 0.01386 -0.11516 0.02711 0.04117 -0.00418 0.04186 -0.03214 0.04042 -0.07066 0.05751 -0.04856 0.17008 -0.00210 0.02589 -0.23135 -0.01574 -0.53536 0.05244 0.50416 -0.60334 -0.18858 0.23392 0.23975 0.53538 0.59119 0.62191 1.17347 0.00011 0.01104 0.07478 -0.56892 0.60010 0.57949 0.60647 -0.12644 -0.27820 -0.50696 0.61268 -1.40156 0.50878 -0.20529 -0.17419 0.22736 0.68020 0.55919 -0.66244 -0.12122 0.16311 1.65124 -0.26452 0.49550 -0.13479 0.24905 -0.21497 -0.42452 -0.16812 -0.01703 -0.83108 2.64235 -0.64989 -0.84547 -0.40248 1.08934 0.82602 -1.20764 -0.09138 0.03780 0.47494 0.94063 -0.99938 1.47110 -0.39741 0.47508 1.84366 -2.09374 -0.26064 -0.10419 0.02616 -0.15375 -0.66804 -0.04691 0.00135 0.07809 0.09935 0.04637 -0.08924 -0.03150 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 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 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 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 H 1S|2S|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 1.21590 0.76456 1.20530 1.07358 1.36484 0.41026 0.28859 0.54420 0.02555 0.02350 0.03625 1.21590 0.76456 1.20531 1.07357 1.36484 0.41026 0.28859 0.54420 0.02555 0.02350 0.03625 1.17440 0.81406 0.72988 0.56351 0.82728 0.86657 0.89807 -0.01120 0.00694 0.18602 1.17440 0.81406 0.72988 0.56351 0.82727 0.86657 0.89808 -0.01122 0.00694 0.18603 1.17492 0.81369 0.72650 0.85994 0.77871 0.66257 0.92630 0.11684 0.25740 0.21748 1.17432 0.81422 0.72299 0.64165 0.90330 0.88867 0.85295 0.21106 0.16752 0.11097 1.17432 0.81422 0.72299 0.64166 0.90330 0.88866 0.85295 0.21106 0.16752 0.11098 1.17432 0.81422 0.72299 0.64166 0.90330 0.88866 0.85295 0.21106 0.16752 0.11098 1.17432 0.81422 0.72299 0.64165 0.90330 0.88867 0.85294 0.21106 0.16752 0.11097 0.51538 0.21459 0.51538 0.21459 0.51439 0.21079 0.51503 0.26954 0.51504 0.26954 0.51439 0.21078 0.51503 0.26954 0.51439 0.21078 0.51439 0.21079 0.51503 0.26954 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br C C C C C C C H H H H H H H H H H 0.047460 0.047460 -0.055513 -0.055517 -0.534359 -0.487646 -0.487655 -0.487652 -0.487647 0.270029 0.270028 0.274826 0.215424 0.215422 0.274834 0.215421 0.274834 0.274827 0.215424 0.00000 -1.31520217e+00 5.97170019e-06 -6.12309726e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3429 0.0000 -0.0002 3.3429 -76.8112 -73.6366 -71.8984 0.0000 -0.0002 0.0001 -2.6958 0.4788 2.2170 0.0000 -0.0002 0.0001 -113.4852 0.0000 -0.0040 -31.3492 0.0001 -0.0016 -35.7722 -0.0001 -0.0011 -0.0005 -1082.2936 -841.0588 -329.5387 0.0001 -0.0167 -0.0002 0.0210 -0.0186 0.0253 -310.3769 -241.1621 -202.9066 0.0063 -0.0050 0.0001 0 -299.1077738 1.943E-9 3.541E-4 -2.0042382,0.3559567,1.6482815,0.000009,-0.0001669,0.0000663 C01 [X(C7H10Br2)] -1.3152022 0.000006 -0.0000612 @ 0.000252118 0.000115738 0.000000660 0.000252322 -0.000115899 -0.000000824 0.000098289 0.000003793 -0.000592064 0.000095059 -0.000005649 0.000591931 -0.002192397 -0.000000195 -0.000000597 0.000065807 -0.000124695 -0.000068641 0.000060678 0.000120061 -0.000066496 0.000062622 -0.000115805 0.000072366 0.000066587 0.000122424 0.000065970 0.000204712 -0.000000993 0.000263022 0.000205026 0.000001099 -0.000263280 0.000058879 0.000434001 0.000100355 0.000148451 0.000109009 0.000228955 0.000147393 -0.000107528 0.000228102 0.000059714 -0.000434387 0.000100659 0.000147698 0.000107093 -0.000229422 0.000059742 0.000434336 -0.000101791 0.000058731 -0.000433944 -0.000099880 0.000148570 -0.000108459 -0.000229025 243.8828999999999 AuxInfo=1/0/N:6,8,7,9,3,4,5,1,2/E:(1,2,3,4)(5,6)(8,9)/rA:19BrBrCCCCCCCHHHHHHHHHH/rB:;;;s1s2s3s4;s3;s3;s4s6;s4s7;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000033562 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H10Br2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 243.8828999999999 0 1 AuxInfo=1/0/N:6,8,7,9,3,4,5,1,2/E:(1,2,3,4)(5,6)(8,9)/rA:19BrBrCCCCCCCHHHHHHHHHH/rB:;;;s1s2s3s4;s3;s3;s4s6;s4s7;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19670.inp" -scrdir="/scratch/" chk=000033562-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 000033562 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 79 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 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 (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| 0.002192 0.000354 0.009090 0.002341 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.660214e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 427.2938886440 112 246 112 33 33 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.8828999999999 AuxInfo=1/0/N:6,8,7,9,3,4,5,1,2/E:(1,2,3,4)(5,6)(8,9)/rA:19BrBrCCCCCCCHHHHHHHHHH/rB:;;;s1s2s3s4;s3;s3;s4s6;s4s7;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.245005 0.000000 3.017539 3.017562 0.000000 3.017558 3.017534 2.310244 0.000000 2.031792 2.031793 1.556941 1.556937 0.000000 4.317517 3.235063 1.562495 2.467985 2.407203 0.000000 3.235028 4.317521 1.562500 2.467975 2.407191 2.519394 0.000000 4.317526 3.235027 2.467973 1.562511 2.407195 1.579705 2.973696 0.000000 3.235063 4.317516 2.467986 1.562497 2.407202 2.973689 1.579714 2.519401 0.000000 3.281487 3.281541 1.099551 3.353361 2.260421 2.259091 2.259081 3.459181 3.459188 0.000000 3.281545 3.281483 3.353364 1.099551 2.260422 3.459185 3.459187 2.259088 2.259094 4.344142 0.000000 4.791134 2.965376 2.217333 3.224507 2.869190 1.102867 3.494470 2.227995 3.994875 2.527996 4.086167 0.000000 5.134237 4.329608 2.203828 3.235430 3.363149 1.103918 2.670385 2.248428 3.311753 2.739449 4.249185 1.784611 0.000000 4.329568 5.134236 2.203815 3.235413 3.363130 2.670363 1.103917 3.311750 2.248424 2.739426 4.249180 3.664166 2.346700 0.000000 2.965331 4.791148 2.217350 3.224497 2.869185 3.494476 1.102866 3.994883 2.228011 2.527996 4.086172 4.364156 3.664191 1.784613 0.000000 5.134233 4.329566 3.235412 2.203814 3.363128 2.248425 3.311749 1.103918 2.670358 4.249179 2.739417 2.991136 2.428800 3.377283 4.380438 0.000000 4.791155 2.965338 3.224503 2.217354 2.869193 2.228014 3.994884 1.102866 3.494479 4.086175 2.527992 2.372399 2.991144 4.380443 4.967312 1.784610 0.000000 2.965372 4.791132 3.224504 2.217337 2.869188 3.994874 2.228000 3.494481 1.102867 4.086165 2.528007 4.967301 4.380442 2.991128 2.372387 3.664164 4.364162 0.000000 4.329607 5.134232 3.235425 2.203828 3.363145 3.311747 2.248435 2.670386 1.103917 4.249184 2.739448 4.380438 3.377282 2.428795 2.991142 2.346690 3.664186 1.784616 0.000000 C7H10Br2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.8828999999999 AuxInfo=1/0/N:6,8,7,9,3,4,5,1,2/E:(1,2,3,4)(5,6)(8,9)/rA:19BrBrCCCCCCCHHHHHHHHHH/rB:;;;s1s2s3s4;s3;s3;s4s6;s4s7;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.9238214 0.8429770 0.5154945 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= 2628 NPrTT= 12435 LenC2= 2625 LenP2D= 9858. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 112 RedAO= T EigKep= 1.52D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -298.949311596394 -298.967700619528 -0.018389023134 -299.100850407703 -0.133149788175 -299.100988434551 -0.000138026848 -299.107668070530 -0.006679635979 -299.107764836383 -0.000096765853 -299.107773454740 -0.000008618357 -299.107773754611 -0.000000299871 -299.107773760488 -0.000000005878 -299.107773760591 -0.000000000103 -299.107773760591 0.000000000000 -299.107773761 11 2.797505361618e+02 -1.537598872389e+03 5.314466738228e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21047507. IVT= 57748 IEndB= 57748 NGot= 939524096 MDV= 919441393 LenX= 919441393 LenY= 919428408 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523790 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21043948. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.34D-15 1.67D-09 XBig12= 1.68D+02 5.03D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.34D-15 1.67D-09 XBig12= 3.20D+01 1.80D+00. 57 vectors produced by pass 2 Test12= 4.34D-15 1.67D-09 XBig12= 1.26D-01 6.36D-02. 57 vectors produced by pass 3 Test12= 4.34D-15 1.67D-09 XBig12= 6.54D-05 1.84D-03. 34 vectors produced by pass 4 Test12= 4.34D-15 1.67D-09 XBig12= 1.14D-08 1.48D-05. 4 vectors produced by pass 5 Test12= 4.34D-15 1.67D-09 XBig12= 8.20D-13 1.52D-07. 1 vectors produced by pass 6 Test12= 4.34D-15 1.67D-09 XBig12= 3.13D-16 4.92D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 267 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.884 -0.002 110.019 -0.004 0.002 76.182 210.759 -0.006 177.822 -0.009 0.003 120.521 (Enter /mnt/data/applications/G09/g09/l716.exe) PT576.100S Tue May 2 15:29:33 2017 -10.01207 -9.92858 -9.92857 -9.90766 -9.90765 -9.90760 -9.90760 -0.83040 -0.74700 -0.72470 -0.67742 -0.67598 -0.62213 -0.55467 -0.50051 -0.49273 -0.46639 -0.43101 -0.42896 -0.37016 -0.36258 -0.33827 -0.33482 -0.32999 -0.32686 -0.31559 -0.30237 -0.29752 -0.26999 -0.26401 -0.24848 -0.24334 -0.23417 -0.08069 -0.04852 0.02689 0.03833 0.03916 0.05826 0.06393 0.06785 0.08030 0.08366 0.10479 0.11592 0.12494 0.12573 0.12918 0.13018 0.17332 0.17449 0.17472 0.19513 0.20946 0.21885 0.22309 0.26139 0.26563 0.27431 0.27713 0.28907 0.29430 0.30044 0.30053 0.32767 0.36139 0.39931 0.40839 0.41383 0.41706 0.42139 0.42266 0.42551 0.43135 0.43272 0.45126 0.45694 0.48122 0.48793 0.50114 0.50349 0.52209 0.53308 0.59311 0.65631 0.75248 0.79192 0.90420 0.94734 1.00358 1.02081 1.02934 1.03308 1.03729 1.10186 1.10649 1.15703 1.18139 1.20812 1.24067 1.29477 1.42350 1.46799 7.18212 7.19623 22.41729 22.56821 22.58221 22.60700 22.63058 22.65658 22.66379 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br C C C C C C C H H H H H H H H H H 0.047460 0.047460 -0.055513 -0.055517 -0.534359 -0.487646 -0.487655 -0.487652 -0.487648 0.270029 0.270028 0.274826 0.215423 0.215422 0.274834 0.215421 0.274834 0.274826 0.215424 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br Br C C C C C C C 0.047460 0.047460 0.214516 0.214511 -0.534359 0.002604 0.002601 0.002604 0.002603 0.00000 2.57244500e-04 1.31520194e+00 6.13006353e-05 1.18883579e+02 -1.68155729e-03 1.10019081e+02 -4.14814187e-03 1.59339387e-03 7.61824297e+01 -6.2859 0.0004 0.0005 0.0006 15.4220 20.9181 121.7902 165.9687 167.3240 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 121.6951 165.9687 167.3226 216.3975 258.8938 264.5153 285.5936 402.5112 437.1454 575.9593 714.0835 740.1614 767.1753 807.2819 812.3068 843.5619 873.3590 885.8136 942.9970 943.8183 1004.4407 1005.1447 1023.9120 1038.3130 1105.4511 1113.1378 1137.0382 1176.6830 1184.0490 1204.6402 1236.8548 1247.6991 1249.2914 1282.1604 1304.0386 1305.5214 1312.9649 1460.3171 1472.8408 1478.2817 1494.6966 3014.8960 3015.4909 3026.4482 3028.1340 3070.3408 3073.3778 3089.9101 3095.3542 3097.8575 3105.9631 4.5844 25.0544 6.3487 1.8458 3.5171 8.5857 5.0352 1.7741 2.5291 4.0930 4.1373 4.0893 3.7286 1.3378 2.2660 2.4231 1.7206 2.9509 4.3409 1.6741 1.5949 2.6255 2.1091 3.0353 2.3727 1.0886 1.0965 1.5977 1.3211 1.1653 1.7746 1.2610 1.4821 1.3187 1.3757 1.4482 1.4942 1.0747 1.0873 1.0778 1.0921 1.0591 1.0589 1.0619 1.0618 1.1055 1.1046 1.1055 1.1037 1.0889 1.0933 0.0400 0.4066 0.1047 0.0509 0.1389 0.3539 0.2420 0.1694 0.2847 0.8000 1.2430 1.3199 1.2930 0.5137 0.8809 1.0159 0.7732 1.3643 2.2743 0.8786 0.9481 1.5629 1.3028 1.9280 1.7083 0.7947 0.8353 1.3034 1.0913 0.9963 1.5995 1.1566 1.3629 1.2773 1.3783 1.4543 1.5176 1.3504 1.3897 1.3878 1.4375 5.6721 5.6730 5.7308 5.7366 6.1402 6.1471 6.2188 6.2304 6.1569 6.2144 0.0000 0.0034 0.1782 0.0000 0.0023 4.9058 13.4332 0.5323 1.1576 0.0000 1.3950 139.4810 6.2872 9.9133 27.5719 4.5853 7.4214 8.6266 6.0046 0.0000 0.0001 7.5548 2.5888 3.6813 0.4113 0.3360 19.3968 4.5086 1.7412 0.0000 0.0000 0.2206 0.0111 0.0000 13.4937 8.3648 4.1726 0.0000 15.2400 10.6859 11.6756 0.0001 52.9542 42.8937 46.3118 0.0000 0.9572 28.9999 46.9785 35.6868 4.2337 35 35 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.09 0.00 0.00 -0.09 -0.13 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 -0.08 -0.02 0.19 -0.08 0.02 -0.19 0.08 0.02 0.19 0.08 -0.02 -0.19 -0.30 0.00 0.00 0.30 0.00 0.00 -0.14 -0.07 0.27 -0.09 -0.04 0.21 -0.09 0.04 -0.21 -0.14 0.07 -0.27 0.09 0.04 0.21 0.14 0.07 0.27 0.14 -0.07 -0.27 0.09 -0.04 -0.21 0.34 -0.13 0.00 -0.34 -0.13 0.00 0.00 0.22 0.00 0.00 0.22 0.00 0.00 0.20 0.00 0.01 0.21 0.00 -0.01 0.21 0.00 0.01 0.21 0.00 -0.01 0.21 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