Gaussian 09 GINC-KIMIK2021 CBGUSER 000011713 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 131.9355 0 1 AuxInfo=1/0/N:5,4,3,1,2/rA:12BrOCCCHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21478.inp" -scrdir="/scratch/" chk=000011713.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 000011713 1 2 3 4 5 6 7 8 9 10 11 12 79 16 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 3 3 4 4 5 5 5 3 4 12 4 5 6 7 8 9 10 11 1.9647 1.4232 0.9724 1.5225 1.5193 1.0947 1.0955 1.095 1.095 1.0956 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 1 4 4 5 2 2 2 3 3 7 3 3 3 9 9 10 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 12 4 5 6 5 6 6 3 7 8 7 8 8 9 10 11 10 11 11 107.031 109.123 108.1862 104.7456 112.1379 111.0322 111.2888 109.6419 108.257 108.1329 111.6528 110.4586 108.6031 110.5534 111.1973 111.7195 107.6664 107.8934 107.6412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 2 2 2 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 5 5 5 5 5 5 5 5 5 3 7 8 2 7 8 2 7 8 2 7 8 9 10 11 9 10 11 9 10 11 179.4958 -58.4796 59.0049 60.9373 -59.0348 -179.9947 -179.2157 60.8122 -60.1477 -54.0199 -173.9921 65.048 -178.3192 -58.7788 61.5108 61.2886 -179.171 -58.8813 -63.7659 55.7745 176.0642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 61 100 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 12 12 12 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= 946 NPrTT= 4482 LenC2= 941 LenP2D= 3687. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 65 RedAO= T EigKep= 6.47D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00506 0.00728 0.03670 0.05074 0.05529 0.05589 0.05810 0.06191 0.09967 0.12130 0.13670 0.14984 0.16004 0.16022 0.16513 0.16969 0.18194 0.22811 0.24386 0.30585 0.32153 0.33975 0.34152 0.34179 0.34245 0.34421 0.35356 0.45291 0.51017 RFO step: Lambda=-4.45335016D-07. 1 2 3 0.00249890 0.00000745 0.00000000 0.00000714 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3.91582 2.75589 1.87704 2.90064 2.88673 2.08284 2.09838 2.09022 2.09450 2.08230 2.08604 1.89000 1.87698 1.90131 1.77815 1.99295 1.92923 1.97018 1.98107 1.95492 1.82745 1.91433 1.88601 1.89523 1.90632 1.94411 1.94382 1.88696 1.88970 1.89130 -1.06209 1.11763 -3.11502 1.12465 -1.07673 -3.13993 -3.04661 1.03520 -1.02800 -0.80264 -3.00402 1.21596 -3.08384 -1.00071 1.11298 1.10097 -3.09909 -0.98540 -1.12211 0.96102 3.07471 -0.00014 -0.00024 0.00003 0.00002 0.00020 0.00002 0.00003 0.00006 0.00003 0.00003 0.00004 -0.00007 0.00004 -0.00004 -0.00002 0.00001 -0.00001 0.00002 -0.00009 -0.00003 0.00010 0.00007 -0.00007 0.00002 -0.00004 0.00000 0.00002 0.00002 0.00001 0.00000 0.00002 0.00002 0.00008 -0.00002 0.00003 0.00001 -0.00004 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00036 -0.00037 0.00004 -0.00009 0.00009 -0.00004 0.00002 0.00006 0.00004 -0.00001 -0.00001 -0.00095 0.00017 -0.00002 0.00006 -0.00018 0.00012 -0.00012 -0.00011 0.00012 -0.00031 0.00006 0.00005 0.00019 0.00009 0.00006 -0.00007 -0.00006 -0.00005 0.00002 0.00450 0.00459 0.00469 -0.00037 -0.00049 -0.00078 -0.00038 -0.00051 -0.00079 -0.00059 -0.00072 -0.00100 -0.00061 -0.00059 -0.00057 -0.00069 -0.00068 -0.00066 -0.00060 -0.00058 -0.00057 -0.00125 -0.00019 0.00012 0.00017 0.00067 0.00010 0.00009 0.00013 0.00004 0.00011 0.00013 0.00062 0.00011 -0.00030 -0.00043 0.00022 0.00010 0.00021 0.00007 -0.00065 0.00115 0.00012 -0.00077 0.00011 -0.00034 0.00005 0.00019 0.00007 0.00001 0.00002 0.00446 0.00415 0.00464 -0.00269 -0.00197 -0.00173 -0.00285 -0.00213 -0.00189 -0.00229 -0.00157 -0.00133 -0.00215 -0.00225 -0.00206 -0.00223 -0.00233 -0.00213 -0.00275 -0.00285 -0.00265 -0.00088 -0.00055 0.00015 0.00008 0.00077 0.00006 0.00011 0.00019 0.00008 0.00010 0.00013 -0.00033 0.00028 -0.00032 -0.00037 0.00004 0.00023 0.00009 -0.00004 -0.00053 0.00084 0.00018 -0.00072 0.00030 -0.00024 0.00011 0.00012 0.00001 -0.00004 0.00004 0.00896 0.00874 0.00932 -0.00306 -0.00247 -0.00251 -0.00324 -0.00264 -0.00268 -0.00288 -0.00229 -0.00233 -0.00276 -0.00284 -0.00263 -0.00292 -0.00300 -0.00279 -0.00335 -0.00343 -0.00322 3.91493 2.75533 1.87719 2.90072 2.88750 2.08290 2.09849 2.09041 2.09459 2.08240 2.08616 1.88967 1.87726 1.90099 1.77778 1.99299 1.92946 1.97026 1.98104 1.95439 1.82828 1.91451 1.88529 1.89554 1.90607 1.94421 1.94394 1.88696 1.88966 1.89134 -1.05313 1.12636 -3.10569 1.12159 -1.07919 3.14075 -3.04985 1.03256 -1.03069 -0.80553 -3.00631 1.21363 -3.08660 -1.00355 1.11035 1.09805 -3.10209 -0.98818 -1.12546 0.95759 3.07149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000240 0.000060 0.008096 0.002497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.114052e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 2 3 3 3 4 4 5 5 5 3 4 12 4 5 6 7 8 9 10 11 2.0722 1.4584 0.9933 1.535 1.5276 1.1022 1.1104 1.1061 1.1084 1.1019 1.1039 -DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 4 1 1 1 4 4 5 2 2 2 3 3 7 3 3 3 9 9 10 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 12 4 5 6 5 6 6 3 7 8 7 8 8 9 10 11 10 11 11 108.2891 107.5431 108.9368 101.8805 114.1879 110.537 112.8828 113.5071 112.0087 104.7049 109.6829 108.0603 108.5889 109.2239 111.3891 111.3729 108.1147 108.2718 108.3634 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 12 12 12 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 2 2 2 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 5 5 5 5 5 5 5 5 3 7 8 2 7 8 2 7 8 2 7 8 9 10 11 9 10 11 9 10 -60.8531 64.0352 -178.4775 64.4377 -61.6919 180.0953 -174.558 59.3124 -58.9003 -45.9881 -172.1178 69.6695 -176.6912 -57.3363 63.7692 63.0807 -177.5645 -56.459 -64.2924 55.0625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 131.9355 AuxInfo=1/0/N:5,4,3,1,2/rA:12BrOCCCHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;;; 0.000000 3.133453 0.000000 1.964655 2.408379 0.000000 2.852671 1.423206 1.522513 0.000000 2.833928 3.764531 1.519252 2.523783 0.000000 2.480545 2.638496 1.094713 2.170894 2.171220 0.000000 3.023929 2.050010 2.179230 1.095507 2.804599 3.087190 0.000000 3.847528 2.048049 2.163895 1.094979 2.781159 2.548231 1.778892 0.000000 3.833524 4.088030 2.162271 2.790805 1.095050 2.542137 3.177095 2.600382 0.000000 2.990737 4.572935 2.170769 3.479805 1.095623 2.502227 3.805579 3.789129 1.768536 0.000000 3.024695 4.103214 2.177427 2.789962 1.095838 3.088939 2.624943 3.139748 1.771267 1.768887 0.000000 3.986162 0.972421 3.242600 1.944688 4.457933 3.532526 2.267799 2.269016 4.663346 5.361257 4.674417 0.000000 3.9826231 2.3257710 1.5519382 -0.77088 -0.68380 -0.63142 -0.53582 -0.47542 -0.44344 -0.40960 -0.38197 -0.35530 -0.33449 -0.31293 -0.28863 -0.23346 -0.23158 -0.22074 -0.03078 0.02667 0.04300 0.05427 0.07332 0.11367 0.11904 0.12201 0.14177 0.17461 0.18053 0.19715 0.20239 0.21212 0.26336 0.28189 0.28316 0.32330 0.34835 0.35811 0.38201 0.41121 0.45061 0.46588 0.48083 0.48744 0.64760 0.74164 0.76632 0.85811 0.92562 0.94801 0.96637 1.03654 1.05616 1.07876 1.11188 1.19143 1.21721 1.65580 6.68756 22.45286 22.57917 22.62462 41.49026 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 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 -18.76296 -9.95586 -9.95559 -9.90044 -0.95359 -0.77088 -0.68380 -0.63142 -0.53582 -0.47542 -0.44344 -0.40960 -0.38197 -0.35530 -0.33449 -0.31293 -0.28863 -0.23346 -0.23158 -0.22074 -0.03078 0.02667 0.04300 0.05427 0.07332 0.11367 0.11904 0.12201 0.14177 0.17461 0.18053 0.19715 0.20239 0.21212 0.26336 0.28189 0.28316 0.32330 0.34835 0.35811 0.38201 0.41121 0.45061 0.46588 0.48083 0.48744 0.64760 0.74164 0.76632 0.85811 0.92562 0.94801 0.96637 1.03654 1.05616 1.07876 1.11188 1.19143 1.21721 1.65580 6.68756 22.45286 22.57917 22.62462 41.49026 0.00009 -0.00031 0.00006 -0.00031 0.01515 0.36224 0.45324 -0.01780 -0.16463 -0.00323 -0.10675 0.07180 -0.03926 -0.04466 -0.01663 0.05722 -0.01722 0.00152 -0.00457 -0.00266 -0.18727 -0.02199 0.00117 0.02967 0.00852 0.07191 -0.03178 -0.01877 -0.02647 0.00571 0.03917 -0.02875 0.00883 -0.02460 -0.05998 -0.01590 -0.06034 -0.01234 0.04062 -0.00051 -0.11865 -0.11610 0.00732 -0.01476 -0.03494 0.01399 -0.00339 -0.11725 0.03890 0.02120 0.03438 0.05156 0.04118 0.00849 -0.06618 0.05649 -0.00722 0.01854 -0.02904 0.04657 -2.23288 0.03989 0.00473 0.02650 -0.01010 -0.00011 0.00123 0.00207 0.00090 0.00659 0.19842 0.31110 -0.01329 -0.15567 -0.00396 -0.11466 0.07779 -0.06003 -0.05660 -0.02139 0.09370 -0.03468 0.01781 -0.01455 0.04275 -0.53010 -0.10812 0.02390 0.19656 0.17375 0.16963 -0.00590 -0.06981 -0.34718 -0.14649 0.09071 -0.13158 0.00146 -0.10174 0.05508 -0.00566 0.26125 0.02033 0.22676 -0.69645 -0.98427 -0.58107 -0.08631 0.16453 0.28247 0.18258 0.16666 -0.10773 0.50673 0.12654 0.20405 0.26271 0.11304 -0.32164 -0.25400 0.27935 0.07400 0.10489 -0.25167 -0.07784 3.48509 -0.13299 0.03568 0.00581 0.02007 0.00001 0.00007 -0.00014 -0.00012 -0.00407 -0.00822 -0.00240 -0.02415 -0.02110 -0.01992 -0.04030 -0.04261 0.07095 -0.11287 0.00605 0.08897 -0.00168 -0.40036 0.45285 0.33404 0.08459 -0.09820 -0.04152 0.03757 -0.13449 0.02935 -0.04007 0.00120 -0.02352 0.08701 0.05194 0.03497 -0.01261 -0.03844 0.00183 -0.02730 -0.00562 0.03583 -0.04122 0.03191 -0.01945 -0.24617 0.36626 0.32944 0.21563 -1.09594 0.04122 -0.07328 0.12704 0.03995 0.03374 -0.12271 -0.16236 0.10068 0.09867 -0.09380 0.01168 -0.16087 -0.01634 -0.02362 0.00345 0.00308 -0.00888 -0.00052 -0.00318 -0.00004 -0.00003 -0.00074 0.00012 -0.00749 -0.09243 -0.02158 -0.00075 -0.09098 0.00935 -0.15424 0.12251 -0.11688 -0.11675 -0.07451 0.42624 -0.08866 -0.09660 -0.14847 -0.14655 0.43633 0.01827 -0.00548 -0.25707 -0.14489 0.06586 0.00270 0.10054 0.05643 -0.03775 -0.03076 -0.03894 0.03795 -0.03121 -0.06270 -0.00950 0.06823 0.06754 0.13618 0.03580 -0.34556 -0.52183 0.08956 -0.42862 -0.89533 -0.14903 -0.00960 0.13384 -0.18372 -0.24633 -0.24075 -0.19317 -0.02608 0.14786 0.20486 -0.16111 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-0.05963 -0.01757 -0.25698 0.13746 -0.90228 0.30995 0.35260 -0.98564 0.42349 0.42228 0.61522 1.36847 -0.84529 0.86482 0.77350 1.00659 1.11597 -0.15324 -1.04461 0.09363 0.23101 0.18554 -0.13933 0.31345 0.39849 -0.46272 -0.23483 1.14159 -1.22578 0.43385 -1.66843 -0.27662 -1.36395 0.58374 0.25175 1.96828 0.06538 -0.17907 0.12201 -0.85400 -0.11961 -0.15043 0.00111 0.01579 -0.00003 -0.00016 -0.00020 -0.00046 0.00175 0.03732 -0.06562 -0.09099 -0.07129 0.03782 -0.07187 0.09380 -0.18674 -0.00056 0.06549 -0.16289 0.01587 -0.01681 0.04869 0.01627 0.06272 0.00159 -0.00502 -0.01756 -0.00805 -0.02429 0.05359 0.03715 0.00464 -0.11915 -0.06083 -0.05865 -0.03515 0.01908 0.03192 0.00588 0.09110 -0.04067 0.05682 0.06522 0.03709 -0.05064 -0.01746 -0.02536 -0.04166 -0.02425 -0.06649 -0.22105 0.04996 0.13058 0.26239 -0.03531 0.24556 0.83266 -0.39202 0.57111 0.78292 0.26936 0.44669 0.04118 0.15766 0.01774 -0.01218 0.00927 0.00392 -0.00020 -0.00051 0.00022 0.00408 0.00076 -0.00341 -0.00846 -0.01635 -0.03070 0.01131 -0.04758 0.05333 -0.12114 -0.00650 0.04949 -0.13184 0.03058 -0.01302 0.07045 0.08517 0.14026 -0.04621 0.01272 -0.15425 0.04691 -0.76871 0.54904 -0.07547 -0.68823 -1.59798 -0.90337 -1.12526 -0.71312 -0.44746 0.58637 0.13318 0.74460 -0.12196 -0.08997 -0.23055 -0.06149 0.35501 -0.34513 -0.01323 0.35012 -0.47505 -0.22341 -0.50563 0.45040 -0.47072 -1.18468 0.72999 -0.87814 -1.24467 1.01202 -1.07000 -1.19826 0.15468 -0.14768 0.14160 -0.80668 -0.04544 0.11371 -0.12229 0.00906 -0.00004 -0.00025 -0.00015 -0.00041 0.00086 0.03835 -0.05219 -0.09935 -0.05884 0.06285 -0.03159 -0.13506 0.00936 0.08578 -0.22739 0.01587 -0.04787 -0.00435 -0.01691 -0.00789 -0.03412 0.01371 0.00483 -0.01712 -0.01633 -0.04951 -0.09336 -0.03252 -0.00110 -0.01059 -0.00529 0.09685 -0.06853 -0.05068 -0.02546 -0.07232 -0.03156 0.05935 0.12236 -0.01302 -0.00162 -0.00804 -0.03417 0.01996 0.02486 -0.02619 -0.08110 -0.21029 0.05129 0.14169 0.24613 0.02824 0.35371 -0.05584 0.10334 -1.08403 0.15431 0.85172 0.32014 0.05955 0.04164 0.02113 -0.00820 0.01055 0.00494 0.00042 0.00154 -0.00042 0.00368 -0.00483 -0.00043 0.00282 -0.01848 -0.02146 0.01140 -0.02200 -0.07345 -0.00329 0.07519 -0.15789 0.01505 -0.01323 -0.02729 -0.02663 0.00047 -0.04527 0.20215 0.08526 -0.27958 0.09252 -0.81845 -0.51571 -0.63448 -0.08593 -0.01812 -0.58457 1.78924 -0.77067 -0.82403 -0.13623 -0.27629 -0.33951 0.03152 0.91749 -0.43383 0.57902 -0.66357 -0.69743 -0.00270 -0.13029 -0.03674 -0.37659 -0.70250 0.11773 -0.87308 -1.11772 0.38765 -0.46090 0.12841 -0.17058 2.13421 -0.19789 -1.49270 0.34317 -0.16563 0.18116 -0.11113 0.03120 -0.13695 -0.03119 -0.00002 -0.00021 -0.00020 -0.00043 0.00189 0.03910 -0.05622 -0.08900 -0.09001 0.03298 0.06431 0.06190 0.12195 0.13219 0.15507 0.12613 0.00923 0.01363 -0.00721 0.00525 -0.03275 -0.00303 0.00728 -0.00163 0.01001 0.01080 0.08345 -0.00406 0.00162 0.14351 -0.03181 -0.06620 -0.02755 -0.05285 -0.06850 0.01380 0.01766 -0.02511 -0.00907 -0.04903 0.03911 -0.03260 -0.06419 -0.03592 0.01957 -0.03531 -0.07038 -0.22905 0.02661 0.12989 0.31114 -0.11467 0.02702 -0.16832 0.89192 0.68153 -0.53960 0.49927 0.52391 0.04834 0.06272 0.02088 -0.01072 0.00907 0.00364 -0.00015 -0.00014 0.00038 0.00394 -0.00146 0.00195 -0.00281 -0.01123 -0.02905 0.00955 0.03309 0.03150 0.06315 0.10327 0.11722 0.10195 0.01456 0.04951 0.01919 -0.03389 -0.06431 0.00860 0.09944 -0.30231 0.04376 -0.47546 0.77215 -0.19332 -0.21237 1.84297 -0.07775 -0.92575 -1.21057 0.07950 -0.29977 -0.46953 -0.16794 -0.01355 -0.30461 0.32716 0.19976 0.10703 -0.61391 -0.53524 -0.39283 -0.35091 -0.21930 -0.59511 -0.23363 -0.53236 -1.31199 0.77772 -0.43336 0.71196 -1.37313 -1.25644 1.14761 -0.27159 -0.53760 0.03205 0.11860 -0.07301 0.10468 -0.11695 0.00771 0.00027 0.00016 0.00009 0.00006 0.13644 -0.04694 0.04345 -0.10948 0.03609 -0.21140 0.00018 0.00770 -0.02002 0.07630 -0.00131 -0.01703 -0.14317 -0.01492 -0.01059 -0.00302 0.00899 -0.10092 -0.03911 -0.03487 0.07395 -0.04570 0.02007 -0.07191 0.08322 -0.01340 -0.00249 -0.02317 0.06942 0.02654 -0.02058 -0.02445 0.00511 0.01486 -0.10007 0.01408 -0.04568 -0.00802 -0.00812 -0.01082 -0.01012 -0.12999 -0.34884 0.08439 0.01712 0.48493 -0.69440 -0.19508 0.76602 -0.50169 -0.32798 0.27849 -0.02883 0.14359 0.16295 -0.63414 -0.00877 -0.00787 0.00089 0.00107 -0.02594 0.00078 0.00084 0.00125 0.00066 0.00561 -0.02256 0.01719 -0.05015 0.01357 -0.13029 -0.00304 0.01723 -0.01930 0.07237 -0.01910 -0.00097 -0.09078 -0.02055 -0.00444 0.00063 0.07993 -0.75844 -0.25192 -0.30170 0.59932 -0.47778 0.18847 -1.01625 0.58566 -0.12701 0.16959 -0.15084 0.48760 0.28230 -0.28093 -0.22823 0.19669 0.19199 -0.27317 0.06854 -0.45465 0.50703 0.56366 -0.12430 -0.11399 -0.12436 0.04833 0.18008 -0.02341 -1.56716 1.29191 0.91561 0.02159 0.12004 0.06028 0.08772 0.01799 0.54029 -0.22979 0.12892 -0.09538 -0.06252 0.02603 0.01845 -0.03447 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.21199 0.76719 1.35984 0.97850 1.32714 0.53394 0.20172 0.52256 0.03928 0.02867 0.03032 1.13230 0.85951 0.94460 0.90457 0.97237 1.22376 1.26565 0.18745 0.44924 0.47682 1.17445 0.81408 0.72814 0.71591 0.89655 0.73273 0.94312 0.08829 0.08481 0.25898 1.17436 0.81425 0.74909 0.56970 0.79126 0.88702 0.93601 0.03712 0.14480 0.17851 1.17421 0.81434 0.72661 0.67414 0.88607 0.90839 0.93428 0.14950 0.18089 0.20592 0.51349 0.18046 0.51966 0.26111 0.52146 0.27638 0.51305 0.26732 0.51113 0.23521 0.51098 0.24865 0.49908 0.15106 -0.4092 -3.7441 0.8877 3.8696 -37.0719 -42.1283 -40.1603 1.8126 -3.4832 0.1147 2.7150 -2.3415 -0.3735 1.8126 -3.4832 0.1147 -40.7653 -41.4540 -5.1544 -8.8219 -22.0116 5.2467 -7.6479 -14.5834 -0.3877 0.9846 -346.9525 -377.3034 -76.7889 -15.7830 -20.4013 -23.5171 5.0858 -0.3886 -4.4574 -137.4736 -82.9694 -82.4648 -2.7153 1.6453 -10.0211 0 0 0 0 0 0 0 0 0 0 0 0 131.9355 AuxInfo=1/0/N:5,4,3,1,2/rA:12BrOCCCHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;;; 0.000000 3.305494 0.000000 2.072161 2.503714 0.000000 2.927010 1.458352 1.534954 0.000000 2.946507 3.868075 1.527592 2.571202 0.000000 2.539501 2.683684 1.102192 2.181268 2.204035 0.000000 3.075153 2.138582 2.176527 1.110417 2.823709 3.092933 0.000000 3.927770 2.041856 2.152264 1.106098 2.793326 2.558330 1.799871 0.000000 3.951184 4.156357 2.162630 2.843708 1.108364 2.567496 3.217620 2.613675 0.000000 3.081178 4.682768 2.185294 3.525503 1.101907 2.539861 3.820034 3.809403 1.789449 0.000000 3.144765 4.210483 2.186592 2.823856 1.103885 3.119822 2.625151 3.132889 1.792828 1.788625 0.000000 2.793510 0.993287 2.693123 2.005632 4.134455 2.916678 2.424570 2.873548 4.647228 4.825055 4.403921 0.000000 3.7843147 2.1898316 1.4628683 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= 65 65 65 65 65 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 946 NPrTT= 4482 LenC2= 941 LenP2D= 3679. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 65 RedAO= T EigKep= 6.77D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 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= 65 65 65 65 65 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -206.727518792257 -206.750763229942 -0.023244437686 -206.847932320133 -0.097169090191 -206.850352040157 -0.002419720024 -206.851544932870 -0.001192892714 -206.851604337182 -0.000059404312 -206.851607081094 -0.000002743911 -206.851607101839 -0.000000020745 -206.851607103629 -0.000000001790 -206.851607103847 -0.000000000218 -206.851607103856 -0.000000000009 -206.851607103856 0.000000000000 -206.851607104 12 1.972786356995e+02 -8.096357261151e+02 2.396946144052e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3219732. IVT= 32029 IEndB= 32029 NGot= 939524096 MDV= 937190483 LenX= 937190483 LenY= 937185817 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= 2145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.60999706e-01 -1.47304823e+00 3.49266423e-01 1 2 3 4 5 6 7 8 9 10 11 12 35 8 6 6 6 1 1 1 1 1 1 1 0.003133487 0.024338528 0.004813867 -0.011751559 0.018248503 -0.017597830 -0.002892741 -0.015668734 0.002254908 0.005850669 -0.002280834 0.002888143 0.004657286 -0.002480975 -0.000121120 -0.003182412 -0.000556308 -0.004356567 0.010509997 -0.001843817 0.010372398 0.007914761 -0.013895036 -0.003126421 -0.001225587 -0.008228442 -0.002612819 0.003500526 0.002004101 -0.002256429 0.000119084 0.000927931 0.005478476 -0.016633511 -0.000564918 0.004263394 0.024338528 0.008629007 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -206.864108687139 -206.864252042763 -0.000143355624 -206.864252134262 -0.000000091499 -206.864253366626 -0.000001232364 -206.864253824536 -0.000000457911 -206.864253829386 -0.000000004850 -206.864253829631 -0.000000000245 -206.864253829650 -0.000000000019 -206.864253829651 -0.000000000002 -206.864253829652 -0.000000000001 -206.864253830 10 1.969812479331e+02 -8.031462752252e+02 2.365294317245e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3219732. IVT= 32029 IEndB= 32029 NGot= 939524096 MDV= 937190483 LenX= 937190483 LenY= 937185817 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= 2145 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 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 -18.765929 -9.972536 -9.962997 -9.914352 -0.936576 -0.766814 -0.697003 -0.634317 -0.546860 -0.473339 -0.424908 -0.403468 -0.393650 -0.367815 -0.342226 -0.316732 -0.285612 -0.253875 -0.249087 -0.228544 -0.066528 0.018978 0.033591 0.049051 0.076193 0.096525 0.105546 0.120126 0.134586 0.159571 0.171455 0.182965 0.194933 0.203660 0.254424 0.270874 0.280390 0.313665 0.336142 0.348952 0.372227 0.389095 0.423532 0.453064 0.464862 0.474422 0.665731 0.726976 0.777959 0.844242 0.880289 0.935551 0.987805 1.024877 1.033561 1.062734 1.104738 1.162427 1.212292 1.606877 6.476156 22.423128 22.567116 22.604792 41.477055 29.118822 15.959804 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0.55672 0.11201 -0.02748 0.09528 0.32836 0.02560 0.08676 0.06600 0.26279 -1.77491 -0.22320 -0.03967 1.32576 -0.13083 -0.02194 -0.16148 -0.26072 0.02341 0.60218 0.23986 -0.41932 -0.01632 -0.02624 -0.02717 -0.04183 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 1.21419 0.76820 1.34244 0.98437 1.32547 0.56985 0.23745 0.53833 0.02916 0.02657 0.03076 1.13236 0.85948 0.94823 0.90402 1.08919 1.04260 1.30459 0.38004 0.25343 0.51051 1.17460 0.81403 0.73729 0.71121 0.90334 0.67405 0.93329 0.09364 0.12541 0.24322 1.17442 0.81426 0.74555 0.58463 0.74859 0.90890 0.92827 0.03976 0.17050 0.16026 1.17423 0.81438 0.72626 0.68463 0.87276 0.90905 0.93474 0.12983 0.18170 0.20522 0.51004 0.18524 0.51115 0.27240 0.51187 0.26357 0.50565 0.27041 0.50766 0.23944 0.50715 0.25308 0.48281 0.17025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O C C C H H H H H H H -0.066787 -0.424450 -0.410090 -0.275132 -0.632812 0.304719 0.216448 0.224562 0.223940 0.252899 0.239769 0.346936 0.00000 6.73892446e-01 -6.18140409e-01 1.17750959e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7129 -1.5712 0.2993 2.3435 -45.1100 -40.7663 -40.5044 -5.0130 -1.8552 0.0036 -2.9831 1.3606 1.6225 -5.0130 -1.8552 0.0036 10.1776 -35.6785 -9.7685 -4.3424 -1.7994 -1.0882 -0.8516 -11.9146 -2.1525 0.3409 -437.2486 -397.8800 -79.5402 -50.1956 -6.7598 -20.8310 0.1352 0.7438 -10.5574 -138.2447 -83.5383 -86.7225 -3.7825 0.1589 -8.2188 0 -206.8642538 1.447E-9 8.793E-5 -2.2178766,1.0115855,1.2062911,-3.7270533,-1.3793097,0.0026829 C01 [X(C3H7Br1O1)] 0.6738924 -0.6181404 0.117751 @ 0.000017464 -0.000129362 -0.000039066 0.000161557 -0.000082144 0.000144500 -0.000215671 0.000156581 -0.000033558 -0.000238966 0.000027757 -0.000057581 0.000181355 -0.000026385 0.000067449 -0.000003357 0.000056235 -0.000019558 -0.000059244 0.000014088 0.000034338 0.000084407 -0.000054847 -0.000065000 -0.000028541 -0.000026737 -0.000004199 0.000019971 0.000012778 -0.000029662 0.000021761 0.000011029 0.000039590 0.000059263 0.000041008 -0.000037254 131.9355 AuxInfo=1/0/N:5,4,3,1,2/rA:12BrOCCCHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2201 CBGUSER 000011713 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H7BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 131.9355 0 1 AuxInfo=1/0/N:5,4,3,1,2/rA:12BrOCCCHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15477.inp" -scrdir="/scratch/" chk=000011713-Freq.chk nprocshared=24 mem=100GB #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 000011713 1 2 3 4 5 6 7 8 9 10 11 12 79 16 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 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 (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| 0.000285 0.000096 0.012737 0.003537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.052643e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 162.7713428285 65 143 65 20 20 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 131.9355 AuxInfo=1/0/N:5,4,3,1,2/rA:12BrOCCCHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;;; 0.000000 3.305494 0.000000 2.072161 2.503715 0.000000 2.927010 1.458352 1.534954 0.000000 2.946506 3.868074 1.527592 2.571202 0.000000 2.539502 2.683685 1.102192 2.181268 2.204035 0.000000 3.075153 2.138583 2.176528 1.110418 2.823709 3.092934 0.000000 3.927770 2.041856 2.152264 1.106097 2.793325 2.558330 1.799872 0.000000 3.951183 4.156357 2.162630 2.843708 1.108364 2.567496 3.217620 2.613675 0.000000 3.081178 4.682767 2.185293 3.525503 1.101906 2.539860 3.820034 3.809402 1.789449 0.000000 3.144764 4.210484 2.186592 2.823857 1.103885 3.119823 2.625151 3.132889 1.792828 1.788625 0.000000 2.793511 0.993287 2.693124 2.005632 4.134456 2.916679 2.424570 2.873548 4.647229 4.825055 4.403921 0.000000 C3H7BrO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 131.9355 AuxInfo=1/0/N:5,4,3,1,2/rA:12BrOCCCHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s2;/rC:;;;;;;;;;;;; 3.7843149 2.1898317 1.4628684 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= 946 NPrTT= 4482 LenC2= 941 LenP2D= 3679. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 65 RedAO= T EigKep= 6.77D-03 NBF= 65 NBsUse= 65 1.00D-06 EigRej= -1.00D+00 NBFU= 65 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= 65 65 65 65 65 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 1 1 -206.752412340639 -206.770995851153 -0.018583510514 -206.860209149977 -0.089213298824 -206.862947998608 -0.002738848631 -206.864189880482 -0.001241881873 -206.864296058226 -0.000106177744 -206.864299506151 -0.000003447925 -206.864299548848 -0.000000042697 -206.864299554226 -0.000000005378 -206.864299554544 -0.000000000318 -206.864299554568 -0.000000000025 -206.864299554568 0.000000000000 -206.864299555 12 1.969812024977e+02 -8.031462036182e+02 2.365293587374e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3221010. IVT= 33307 IEndB= 33307 NGot= 13421772800 MDV= 13419437909 LenX= 13419437909 LenY= 13419433243 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= 2145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 13421772611 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3189706. 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= 2145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 37 vectors produced by pass 0 Test12= 2.31D-15 2.56D-09 XBig12= 8.47D+01 6.17D+00. AX will form 37 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.31D-15 2.56D-09 XBig12= 1.42D+01 1.08D+00. 36 vectors produced by pass 2 Test12= 2.31D-15 2.56D-09 XBig12= 8.86D-02 5.50D-02. 36 vectors produced by pass 3 Test12= 2.31D-15 2.56D-09 XBig12= 1.19D-05 7.70D-04. 16 vectors produced by pass 4 Test12= 2.31D-15 2.56D-09 XBig12= 9.79D-10 5.10D-06. 2 vectors produced by pass 5 Test12= 2.31D-15 2.56D-09 XBig12= 1.87D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 163 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 51.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.484 9.376 53.662 -2.573 -1.248 35.493 111.902 23.464 79.417 -9.302 -2.964 54.394 (Enter /mnt/data/applications/G09/g09/l716.exe) PT97.300S 2017-04-17T02:37:11.000+02:00 -18.76593 -9.97254 -9.96300 -9.91435 -0.93658 -0.76682 -0.69700 -0.63432 -0.54686 -0.47334 -0.42491 -0.40347 -0.39365 -0.36782 -0.34223 -0.31674 -0.28561 -0.25389 -0.24909 -0.22854 -0.06653 0.01899 0.03358 0.04905 0.07620 0.09653 0.10554 0.12013 0.13459 0.15957 0.17146 0.18296 0.19494 0.20366 0.25442 0.27087 0.28039 0.31366 0.33614 0.34893 0.37223 0.38913 0.42355 0.45307 0.46495 0.47449 0.66574 0.72697 0.77796 0.84424 0.88029 0.93555 0.98781 1.02487 1.03356 1.06273 1.10473 1.16242 1.21228 1.60687 6.47613 22.42312 22.56712 22.60479 41.47706 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br O C C C H H H H H H H -0.066763 -0.424444 -0.410184 -0.275139 -0.632777 0.304735 0.216459 0.224579 0.223933 0.252897 0.239766 0.346937 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Br O C C C -0.066763 -0.077507 -0.105449 0.165899 0.083820 0.00000 2.08700172e-01 8.84578986e-01 1.55120219e-01 6.54843756e+01 9.37619188e+00 5.36615506e+01 -2.57309044e+00 -1.24831342e+00 3.54932466e+01 -11.1053 -0.0003 0.0003 0.0004 12.7882 22.2048 127.0349 195.7757 225.2528 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 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 127.0260 195.7732 225.2460 266.3809 340.7289 401.2141 464.7813 504.9362 872.8014 914.0325 1006.6973 1009.7984 1089.0371 1127.8757 1155.0000 1237.4871 1285.4521 1335.3857 1376.8839 1396.8592 1447.3253 1461.8267 1474.6316 2967.0228 2980.5266 3049.1085 3071.5080 3087.0410 3113.3849 3523.3665 3.8424 2.7625 1.1529 2.5970 2.7904 1.1897 4.1889 2.5565 2.0640 1.2785 5.5204 1.3951 2.3448 1.6689 1.2603 1.2857 1.3641 1.2240 1.2678 1.1965 1.0782 1.0487 1.0481 1.0631 1.0402 1.0973 1.0934 1.0905 1.0997 1.0654 0.0365 0.0624 0.0345 0.1086 0.1909 0.1128 0.5332 0.3840 0.9264 0.6293 3.2962 0.8381 1.6384 1.2508 0.9906 1.1600 1.3280 1.2860 1.4161 1.3755 1.3307 1.3204 1.3429 5.5140 5.4447 6.0108 6.0775 6.1232 6.2804 7.7923 6.8309 0.4242 1.2016 3.7039 10.6938 160.0219 5.1423 54.1071 13.4763 12.7585 84.9602 32.2640 7.0634 13.2875 21.1306 61.6805 3.4604 18.2718 11.5257 27.4193 2.0804 16.2362 10.0031 44.8776 21.9142 13.0041 5.6516 19.8231 21.9400 5.7757 35 8 6 6 6 1 1 1 1 1 1 1 0.07 -0.03 -0.01 -0.31 -0.06 0.13 -0.02 0.10 -0.05 0.02 0.07 -0.14 -0.05 0.06 0.10 -0.08 0.19 -0.06 0.26 0.33 -0.11 0.06 -0.12 -0.44 -0.06 0.11 0.17 -0.05 0.10 0.14 -0.07 -0.06 0.11 -0.41 0.17 0.29 0.06 -0.02 0.01 -0.16 0.04 -0.13 0.02 0.04 0.06 -0.12 -0.05 0.16 -0.02 0.09 -0.12 0.13 -0.05 0.08 -0.33 -0.27 0.13 -0.05 -0.08 0.44 0.04 0.03 -0.02 0.08 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