Gaussian 09 GINC-KIMIK2019 CBGUSER 000233455 EM64L-G09RevD.01 19-Dec-2017 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 203.9996999999999 0 1 AuxInfo=1/0/N:7,9,11,10,4,3,6,5,8,1,2/rA:24BrOCCCCCCCCCHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s4s8;s2s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17691.inp" -scrdir="/scratch/" chk=000233455.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 000233455 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 8 10 11 5 7 8 12 6 7 9 13 6 10 14 11 15 16 17 9 18 19 20 21 22 23 24 1.9844 1.45 1.4504 1.5608 1.5539 1.5532 1.0967 1.5583 1.5549 1.5571 1.0952 1.5724 1.5337 1.105 1.5335 1.1049 1.1002 1.0972 1.5457 1.1044 1.1032 1.1008 1.1017 1.1024 1.1022 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 10 5 5 5 7 7 8 6 6 6 7 7 9 3 3 3 6 6 10 4 4 4 5 5 11 3 3 3 4 4 16 1 1 1 3 3 9 4 4 4 8 8 19 2 2 2 5 5 21 2 2 2 6 6 23 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 7 8 12 8 12 12 7 9 13 9 13 13 6 10 14 10 14 14 5 11 15 11 15 15 4 16 17 16 17 17 3 9 18 9 18 18 8 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 109.7602 102.0434 106.2307 114.21 101.7373 116.1269 114.8793 102.1042 107.5513 114.3083 101.5102 116.0087 113.9132 103.0968 113.7895 111.3892 105.1406 112.1993 110.8469 102.9936 114.1017 111.2443 105.0931 112.1013 110.9166 94.1531 113.287 113.8762 113.458 114.1093 107.7108 110.2732 111.9797 104.3923 104.0715 113.3274 112.9906 103.0915 110.5375 112.6664 113.169 111.645 105.908 107.9158 104.014 106.9158 114.6513 112.5637 110.1092 107.9303 106.8938 103.9836 112.6394 114.6119 110.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 11 11 11 10 10 10 7 7 7 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 7 7 7 12 12 12 7 7 7 9 9 9 13 13 13 6 6 6 9 9 9 13 13 13 6 6 6 7 7 7 13 13 13 3 3 3 10 10 10 14 14 14 3 3 3 6 6 6 14 14 14 4 4 4 5 5 5 15 15 15 1 1 1 3 3 3 18 18 18 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 5 21 22 6 23 24 6 10 14 6 10 14 6 10 14 4 16 17 4 16 17 4 16 17 1 9 18 1 9 18 1 9 18 5 11 15 5 11 15 5 11 15 3 16 17 3 16 17 3 16 17 8 19 20 8 19 20 8 19 20 4 11 15 4 11 15 4 11 15 2 21 22 2 21 22 2 21 22 2 23 24 2 23 24 2 23 24 4 19 20 4 19 20 4 19 20 -20.5269 -142.7006 100.7936 20.5939 -100.812 142.7127 -34.9372 78.3677 -155.4505 71.2482 -175.4469 -49.2651 -161.0671 -47.7622 78.4196 55.2166 -62.5438 173.9037 -54.4305 -172.191 64.2565 -179.9163 62.3233 -61.2292 167.051 -72.689 50.445 -86.5433 33.7167 156.8508 39.7648 160.0248 -76.8412 35.247 -78.0801 155.5115 -71.125 175.5479 49.1396 161.3314 48.0042 -78.4041 -55.4302 62.1894 -173.9269 55.5728 173.1925 -62.9238 179.6041 -62.7763 61.1074 70.4663 -168.3034 -50.032 -36.3227 84.9076 -156.821 -161.7609 -40.5306 77.7408 -0.1923 119.5627 -119.8662 -119.664 0.0911 120.6622 119.7652 -120.4797 0.0913 -100.0703 15.2949 142.1886 12.0049 127.3701 -105.7361 133.463 -111.1718 15.7219 99.9162 -142.3163 -15.3982 -12.1554 105.6121 -127.4698 -133.5047 -15.7372 111.1809 120.6787 1.2525 -118.1266 1.5756 -117.8506 122.7703 -121.7782 118.7956 -0.5835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 4186 NPrTT= 20556 LenC2= 4132 LenP2D= 15056. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 1.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00314 0.00402 0.00606 0.01586 0.01878 0.02138 0.02815 0.02900 0.03535 0.03928 0.04014 0.04178 0.04327 0.04765 0.04823 0.05067 0.05196 0.05356 0.05392 0.05424 0.05792 0.05878 0.06213 0.06344 0.06555 0.06652 0.07096 0.07689 0.07757 0.08524 0.09357 0.09921 0.10812 0.10846 0.11166 0.11302 0.11604 0.13107 0.14890 0.16307 0.19242 0.21679 0.22434 0.24048 0.24184 0.25529 0.26889 0.27152 0.27314 0.27470 0.29863 0.33143 0.33165 0.33238 0.33330 0.33369 0.33428 0.33496 0.33529 0.33667 0.33809 0.34042 0.34165 0.34542 0.35544 0.36392 RFO step: Lambda=-1.02990588D-06. 1 2 3 0.00132488 0.00000232 0.00000000 0.00001446 0.00001433 0.00001433 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 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.89812 2.79010 2.79424 2.96232 2.93854 2.92606 2.07871 2.94842 2.94155 2.94998 2.08273 3.00141 2.93084 2.08846 2.92967 2.08793 2.08105 2.08511 2.95189 2.07979 2.08296 2.08915 2.08443 2.09963 2.09904 2.08486 1.84324 1.78727 1.84349 1.98571 1.78074 2.05154 1.98799 1.78925 1.88290 1.98649 1.77269 2.03202 1.97813 1.79781 1.99710 1.94113 1.82133 1.97308 1.92773 1.78947 2.01485 1.93599 1.81922 1.96856 1.92943 1.64445 1.97388 1.96247 1.97873 1.97481 1.91768 1.93504 1.95094 1.77135 1.81621 1.98979 2.00507 1.79089 1.93356 1.97341 1.93986 1.94582 1.88073 1.86281 1.85982 1.91784 1.98915 1.92643 1.90560 1.86455 1.91511 1.85724 1.93229 1.98620 1.90584 -0.60338 -2.73508 1.48566 0.60153 -1.49404 2.72931 -0.59427 1.37106 -2.71277 1.26354 -3.05433 -0.85497 -2.82651 -0.86119 1.33817 0.95471 -1.09850 3.00007 -0.95114 -3.00435 1.09422 -3.13869 1.09129 -1.09333 2.90424 -1.27893 0.91844 -1.51640 0.58362 2.78099 0.71251 2.81252 -1.27329 0.62631 -1.33931 2.73204 -1.23606 3.08150 0.86967 2.83601 0.87039 -1.34144 -0.97246 1.07674 -3.00760 0.97358 3.02279 -1.06156 3.13067 -1.10331 1.09553 1.23526 -2.97613 -0.86289 -0.63865 1.43315 -2.73680 -2.83194 -0.76014 1.35309 -0.01899 2.08745 -2.10210 -2.11014 -0.00370 2.08994 2.07769 -2.09907 -0.00542 -1.58665 0.46142 2.61305 0.36464 2.41271 -1.71884 2.49021 -1.74490 0.40673 1.59020 -2.60848 -0.45414 -0.35800 1.72650 -2.40235 -2.47783 -0.39332 1.76101 2.12291 0.05554 -2.04313 0.03364 -2.03373 2.15079 -2.15404 2.06178 -0.03689 -0.00031 0.00004 0.00002 -0.00005 -0.00001 -0.00008 0.00005 0.00001 0.00001 -0.00015 0.00007 0.00012 0.00000 0.00000 -0.00004 0.00002 0.00003 0.00009 0.00006 0.00000 0.00001 0.00008 0.00008 0.00003 0.00004 0.00009 0.00009 0.00004 0.00002 0.00000 -0.00008 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00003 0.00003 0.00001 -0.00006 0.00000 0.00001 -0.00005 -0.00001 0.00001 0.00003 0.00001 -0.00010 0.00004 0.00004 -0.00003 0.00008 -0.00004 -0.00008 0.00007 0.00003 0.00002 0.00000 -0.00003 -0.00008 -0.00002 -0.00002 0.00008 0.00007 0.00005 0.00004 0.00005 0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00000 -0.00005 -0.00002 -0.00001 0.00000 0.00003 0.00004 -0.00001 0.00003 0.00000 0.00001 0.00005 0.00002 -0.00002 0.00002 -0.00001 -0.00004 -0.00005 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00005 0.00001 0.00001 0.00004 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00003 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00003 0.00001 -0.00002 -0.00004 0.00000 -0.00003 0.00003 0.00007 0.00004 0.00068 0.00004 0.00004 0.00007 -0.00004 0.00000 -0.00004 -0.00019 0.00008 -0.00002 -0.00003 0.00023 -0.00026 -0.00005 -0.00025 -0.00003 -0.00010 -0.00009 0.00012 -0.00005 -0.00005 -0.00009 -0.00009 0.00002 0.00000 -0.00009 -0.00054 -0.00014 0.00012 0.00001 -0.00022 0.00002 0.00017 -0.00001 -0.00026 0.00007 -0.00008 0.00008 0.00015 0.00007 0.00020 -0.00014 -0.00023 0.00028 -0.00015 0.00004 0.00003 -0.00003 -0.00011 0.00023 -0.00014 0.00025 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-0.00029 -0.00061 -0.00106 -0.00060 -0.00093 0.00045 0.00090 0.00058 3.89592 2.79015 2.79421 2.96220 2.93846 2.92597 2.07883 2.94848 2.94162 2.94960 2.08285 3.00181 2.93085 2.08850 2.92952 2.08799 2.08107 2.08534 2.95205 2.07981 2.08303 2.08939 2.08452 2.09980 2.09924 2.08495 1.84228 1.78793 1.84377 1.98606 1.77971 2.05152 1.98773 1.79006 1.88227 1.98672 1.77207 2.03226 1.97804 1.79789 1.99743 1.94148 1.82096 1.97293 1.92746 1.78942 2.01549 1.93598 1.81890 1.96863 1.92910 1.64467 1.97358 1.96265 1.97848 1.97505 1.91761 1.93510 1.95140 1.77220 1.81622 1.98877 2.00473 1.79104 1.93294 1.97327 1.94026 1.94624 1.88054 1.86194 1.85994 1.91836 1.98942 1.92659 1.90541 1.86357 1.91565 1.85755 1.93184 1.98688 1.90577 -0.60788 -2.73950 1.48112 0.60651 -1.48824 2.73474 -0.59393 1.37114 -2.71249 1.26308 -3.05503 -0.85548 -2.82686 -0.86178 1.33777 0.95361 -1.09934 2.99941 -0.95242 -3.00537 1.09338 -3.13881 1.09142 -1.09301 2.90453 -1.27805 0.91825 -1.51567 0.58493 2.78123 0.71231 2.81291 -1.27397 0.62530 -1.34019 2.73109 -1.23650 3.08119 0.86929 2.83601 0.87052 -1.34138 -0.97114 1.07777 -3.00668 0.97427 3.02319 -1.06126 3.13094 -1.10333 1.09541 1.23617 -2.97495 -0.86251 -0.63816 1.43390 -2.73684 -2.83128 -0.75921 1.35323 -0.01860 2.08840 -2.10170 -2.11000 -0.00300 2.09009 2.07847 -2.09772 -0.00464 -1.58445 0.46334 2.61505 0.36686 2.41465 -1.71681 2.49190 -1.74350 0.40822 1.58685 -2.61203 -0.45764 -0.36141 1.72290 -2.40589 -2.48096 -0.39665 1.75774 2.12217 0.05526 -2.04374 0.03258 -2.03433 2.14986 -2.15359 2.06268 -0.03631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000313 0.000044 0.006786 0.001325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.308388e-06 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 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 8 10 11 5 7 8 12 6 7 9 13 6 10 14 11 15 16 17 9 18 19 20 21 22 23 24 2.0628 1.4765 1.4786 1.5676 1.555 1.5484 1.1 1.5602 1.5566 1.5611 1.1021 1.5883 1.5509 1.1052 1.5503 1.1049 1.1012 1.1034 1.5621 1.1006 1.1023 1.1055 1.103 1.1111 1.1108 1.1033 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 10 5 5 5 7 7 8 6 6 6 7 7 9 3 3 3 6 6 10 4 4 4 5 5 11 3 3 3 4 4 16 1 1 1 3 3 9 4 4 4 8 8 19 2 2 2 5 5 21 2 2 2 6 6 23 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 7 8 12 8 12 12 7 9 13 9 13 13 6 10 14 10 14 14 5 11 15 11 15 15 4 16 17 16 17 17 3 9 18 9 18 18 8 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 105.6099 102.4031 105.6243 113.773 102.0291 117.5445 113.9033 102.5167 107.8824 113.8177 101.5677 116.4264 113.3383 103.0069 114.4252 111.2188 104.3548 113.049 110.4506 102.5291 115.4422 110.9243 104.2335 112.7899 110.548 94.2198 113.0949 112.4412 113.3731 113.1485 109.875 110.8696 111.7804 101.4911 104.0613 114.0068 114.8823 102.6106 110.7847 113.0683 111.1459 111.4871 107.7578 106.7311 106.5601 109.8844 113.9696 110.3762 109.1827 106.8309 109.7278 106.4118 110.7123 113.8009 109.1966 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 11 11 11 10 10 10 7 7 7 8 8 8 12 12 12 5 5 5 8 8 8 12 12 12 5 5 5 7 7 7 12 12 12 7 7 7 9 9 9 13 13 13 6 6 6 9 9 9 13 13 13 6 6 6 7 7 7 13 13 13 3 3 3 10 10 10 14 14 14 3 3 3 6 6 6 14 14 14 4 4 4 5 5 5 15 15 15 1 1 1 3 3 3 18 18 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 5 21 22 6 23 24 6 10 14 6 10 14 6 10 14 4 16 17 4 16 17 4 16 17 1 9 18 1 9 18 1 9 18 5 11 15 5 11 15 5 11 15 3 16 17 3 16 17 3 16 17 8 19 20 8 19 20 8 19 20 4 11 15 4 11 15 4 11 15 2 21 22 2 21 22 2 21 22 2 23 24 2 23 24 2 23 24 4 19 20 4 19 20 4 19 -34.5709 -156.7086 85.1219 34.4653 -85.6023 156.3782 -34.0489 78.5559 -155.4304 72.3952 -174.9999 -48.9863 -161.9472 -49.3424 76.6713 54.7006 -62.9395 171.8913 -54.4964 -172.1365 62.6943 -179.8338 62.526 -62.6431 166.4009 -73.2772 52.623 -86.8831 33.4389 159.3391 40.8236 161.1456 -72.9542 35.8848 -76.7368 156.5345 -70.8213 176.5571 49.8283 162.4914 49.8697 -76.859 -55.718 61.6929 -172.3228 55.7819 173.1928 -60.8229 179.3743 -63.2148 62.7695 70.7749 -170.5195 -49.4401 -36.5918 82.1137 -156.8069 -162.2584 -43.5528 77.5266 -1.0878 119.6018 -120.4413 -120.9019 -0.2122 119.7447 119.0427 -120.2676 -0.3107 -90.9084 26.4372 149.717 20.8926 138.2382 -98.4821 142.6788 -99.9756 23.3041 91.112 -149.4548 -26.0204 -20.5122 98.921 -137.6446 -141.969 -22.5358 100.8986 121.634 3.1825 -117.0625 1.9275 -116.524 123.231 -123.4173 118.1312 -DE/DX = -0.0001|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.9996999999999 AuxInfo=1/0/N:7,9,11,10,4,3,6,5,8,1,2/rA:24BrOCCCCCCCCCHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s4s8;s2s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.256006 0.000000 2.913128 3.382381 0.000000 3.938254 3.383686 2.276461 0.000000 4.279539 2.413033 1.560756 2.450060 0.000000 4.814278 2.413459 2.453699 1.558342 1.572411 0.000000 3.460637 3.230126 1.553885 1.554911 2.421277 2.421233 0.000000 1.984389 4.638064 1.553237 2.429852 2.490718 2.937559 2.410199 0.000000 2.936511 4.655859 2.443206 1.557109 2.958234 2.513263 2.410101 1.545720 0.000000 5.480508 1.449960 2.592159 3.481459 1.533686 2.466664 3.112403 3.898301 4.361375 0.000000 6.114195 1.450356 3.483052 2.594606 2.465773 1.533549 3.113700 4.342795 3.918180 2.372313 0.000000 2.984901 3.830226 1.096682 3.323939 2.245554 3.441750 2.262327 2.246894 3.428695 2.827569 4.273735 0.000000 4.712393 3.835453 3.321761 1.095189 3.438554 2.243428 2.260681 3.414701 2.237532 4.274457 2.833994 4.322616 0.000000 4.454610 3.249760 2.216981 3.220547 1.105020 2.237530 3.383415 2.651415 3.301043 2.186204 3.237950 2.733286 4.224280 0.000000 5.221759 3.250892 3.223739 2.212883 2.236171 1.104852 3.382512 3.275565 2.675914 3.239009 2.186839 4.227594 2.729315 2.405617 0.000000 4.448439 2.615484 2.230887 2.233901 2.699201 2.699292 1.100238 3.419284 3.422220 2.810250 2.811953 2.678835 2.682349 3.784364 3.784166 0.000000 3.094656 4.251074 2.235740 2.239490 3.432395 3.433307 1.097185 2.710769 2.700667 4.134315 4.137053 2.679572 2.680704 4.308081 4.308246 1.774488 0.000000 2.499382 5.060342 2.233994 3.222677 2.688470 3.312904 3.391309 1.104383 2.223152 4.136497 4.771145 2.751524 4.219173 2.372238 3.368742 4.315450 3.800369 0.000000 2.845160 5.516362 3.206800 2.201553 3.981410 3.479738 2.862091 2.224420 1.103175 5.317022 4.757244 4.068671 2.490019 4.375688 3.661411 3.889282 2.732713 2.978083 0.000000 3.669902 5.073115 3.226685 2.226496 3.324970 2.703516 3.383771 2.203655 1.100756 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21217 0.76493 1.05420 1.33008 1.27783 0.27284 0.53327 0.47625 0.02576 0.03560 0.03085 1.13234 0.85942 0.94468 0.88306 1.23197 0.94072 1.25940 0.42142 0.14390 0.41717 1.17439 0.81401 0.72819 0.58756 0.83846 0.91687 0.84569 0.00736 0.25437 0.02171 1.17438 0.81408 0.72653 0.58777 0.84942 0.90299 0.85016 0.04731 0.19457 0.05906 1.17435 0.81403 0.72545 0.58341 0.86742 0.84492 0.90490 0.06987 0.02747 0.15542 1.17435 0.81405 0.72574 0.57844 0.86687 0.85584 0.89534 0.01791 0.08296 0.11563 1.17429 0.81416 0.72069 0.65805 0.93806 0.83523 0.89044 0.29573 0.07221 0.11492 1.17454 0.81394 0.72486 0.76957 0.75082 0.88606 0.89889 0.09340 0.14201 0.27495 1.17430 0.81414 0.72557 0.62316 0.89247 0.85122 0.91788 0.14706 0.10335 0.21467 1.17441 0.81412 0.74729 0.62602 0.84233 0.84214 0.91402 0.12780 0.10424 0.19250 1.17440 0.81412 0.74696 0.62805 0.90518 0.75499 0.93918 0.13709 0.08136 0.20685 0.51797 0.19176 0.52080 0.22177 0.51814 0.23499 0.51852 0.24512 0.51467 0.20818 0.51521 0.23415 0.51493 0.19081 0.51103 0.21371 0.51629 0.26401 0.51779 0.25170 0.52028 0.27456 0.52062 0.27517 0.51803 0.25296 0.8099 1.3232 -1.7896 2.3685 -92.8176 -72.5460 -73.4302 -1.0334 -2.5783 0.9364 -13.2197 7.0519 6.1677 -1.0334 -2.5783 0.9364 109.4379 18.4970 -7.4558 39.7743 22.4807 -9.9261 31.6661 6.9865 0.3368 2.6400 -2365.9809 -515.0017 -282.9030 -62.8278 -17.1251 -85.2202 4.1826 38.6536 6.2113 -444.3384 -405.7717 -130.7450 5.2412 11.6754 -22.4502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.9996999999999 AuxInfo=1/0/N:7,9,11,10,4,3,6,5,8,1,2/rA:24BrOCCCCCCCCCHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s4s8;s2s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.256716 0.000000 2.988040 3.314632 0.000000 4.021303 3.328868 2.279754 0.000000 4.355479 2.429765 1.567592 2.456043 0.000000 4.908570 2.432568 2.469964 1.560238 1.588280 0.000000 3.536602 3.118311 1.555009 1.556601 2.433627 2.431059 0.000000 2.062796 4.590809 1.548403 2.437568 2.482410 2.950930 2.412304 0.000000 3.014368 4.622667 2.452126 1.561061 2.963400 2.523300 2.415461 1.562072 0.000000 5.580733 1.476459 2.621717 3.502833 1.550935 2.479813 3.148962 3.912644 4.385957 0.000000 6.221319 1.478649 3.500224 2.629850 2.477290 1.550316 3.140864 4.366182 3.954682 2.353987 0.000000 3.039760 3.760481 1.100007 3.336761 2.248909 3.461260 2.282561 2.233354 3.438853 2.861822 4.292390 0.000000 4.795656 3.786628 3.333501 1.102131 3.453126 2.244520 2.272604 3.428690 2.239372 4.303991 2.879745 4.347350 0.000000 4.515008 3.313598 2.220988 3.228740 1.105165 2.262409 3.392806 2.637248 3.305077 2.196488 3.256259 2.722055 4.239687 0.000000 5.322230 3.313519 3.249543 2.210527 2.258963 1.104885 3.391977 3.301317 2.686880 3.252315 2.196974 4.253743 2.714417 2.448960 0.000000 4.521643 2.467580 2.230294 2.235137 2.712655 2.705194 1.101242 3.419568 3.427970 2.846871 2.830137 2.700760 2.695722 3.796074 3.788750 0.000000 3.122729 4.144443 2.223843 2.234024 3.438768 3.440087 1.103391 2.683560 2.676006 4.181932 4.178422 2.692929 2.691047 4.303045 4.307696 1.804550 0.000000 2.524073 5.069335 2.235054 3.254333 2.701037 3.362532 3.401285 1.100578 2.257886 4.161954 4.822735 2.718856 4.256218 2.380570 3.444671 4.324995 3.771113 0.000000 2.867042 5.455975 3.185662 2.207505 3.974481 3.492358 2.843159 2.212983 1.102256 5.331019 4.801777 4.045779 2.506181 4.367961 3.682291 3.875355 2.672528 2.981850 0.000000 3.739870 5.082245 3.240122 2.238647 3.331905 2.718937 3.395733 2.219768 1.105529 4.806079 4.194484 4.234694 2.742820 3.394063 2.411451 4.324734 3.768666 2.430568 1.783390 0.000000 5.542050 2.079655 2.735821 4.091969 2.238761 3.379743 3.311685 4.194470 4.912708 1.103031 3.271456 2.554757 4.918928 2.852873 4.243476 2.892307 4.186436 4.500961 5.757108 5.490812 0.000000 6.378870 2.128458 3.518080 4.343585 2.199969 3.059638 4.201051 4.629656 5.117623 1.111075 2.817680 3.712852 5.123582 2.361503 3.537950 3.940196 5.249312 4.649837 6.138494 5.346395 1.804591 0.000000 7.065227 2.128149 4.350370 3.523639 3.064599 2.203489 4.196027 5.103193 4.679070 2.820245 1.110765 5.119725 3.726494 3.552959 2.365927 3.925582 5.247963 5.374660 5.590166 4.689437 3.839888 2.851520 0.000000 6.601909 2.079765 4.080367 2.748552 3.373308 2.236329 3.292070 4.896755 4.236184 3.268884 1.103262 4.898372 2.580826 4.244404 2.857379 2.857112 4.173753 5.512166 4.891105 4.550393 4.025975 3.837818 1.804682 0.000000 2.2604035 0.4078483 0.3821970 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= 137 137 137 137 137 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4186 NPrTT= 20556 LenC2= 4132 LenP2D= 15030. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 1.29D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 137 137 137 137 137 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -438.595074233732 -438.624627223104 -0.029552989371 -438.764159143384 -0.139531920280 -438.765281058875 -0.001121915492 -438.767886875786 -0.002605816911 -438.767935917223 -0.000049041436 -438.767948636929 -0.000012719706 -438.767949247746 -0.000000610817 -438.767949284496 -0.000000036750 -438.767949285820 -0.000000001324 -438.767949286062 -0.000000000242 -438.767949286073 -0.000000000011 -438.767949286073 0.000000000000 -438.767949286 13 4.280011637662e+02 -2.297925882294e+03 7.900317287984e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074847. IVT= 76549 IEndB= 76549 NGot= 939524096 MDV= 894763217 LenX= 894763217 LenY= 894744007 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.18656175e-01 5.20577803e-01 -7.04102482e-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 35 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017198512 -0.005530579 0.006134705 0.009032763 -0.003804313 0.017738716 0.000183054 0.002744991 0.001338862 -0.002367114 -0.003570114 -0.001432328 -0.006409373 -0.003911778 -0.003383215 -0.002675616 0.008210033 -0.000848543 0.004077242 0.000430491 -0.000836681 0.010297374 -0.003685741 -0.006998500 0.001179785 0.011456926 0.002523614 0.007127107 -0.006848591 0.000425491 0.008772048 0.003124012 0.000229124 -0.001647010 -0.002369262 -0.001838900 0.001024657 0.004134178 0.000618723 -0.000418616 -0.000818922 0.000459504 -0.000262668 0.000913605 0.000872484 0.002787215 -0.000695393 -0.000680108 -0.005028025 0.000540044 0.000219454 -0.000352570 -0.001304569 0.002567036 -0.000959491 -0.003152601 0.001343122 0.001502116 0.000785827 -0.003612287 -0.004115548 -0.005575102 -0.003313019 -0.002970482 -0.006033046 -0.005452434 0.000105434 0.007664547 -0.004116701 -0.001683769 0.007295357 -0.001958118 0.017738716 0.005043165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -438.773989246830 -438.774113003149 -0.000123756319 -438.774111816146 0.000001187004 -438.774115474631 -0.000003658485 -438.774115758349 -0.000000283718 -438.774115787659 -0.000000029310 -438.774115788965 -0.000000001306 -438.774115789004 -0.000000000039 -438.774115788992 0.000000000013 -438.774115789 9 4.276708767832e+02 -2.289990697197e+03 7.862717303307e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=46074847. IVT= 76549 IEndB= 76549 NGot= 939524096 MDV= 894763217 LenX= 894763217 LenY= 894744007 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= 9453 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 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 -18.761418 -9.960136 -9.945052 -9.943254 -9.919977 -9.917814 -9.915839 -9.913473 -9.909715 -9.893303 -0.936804 -0.813289 -0.732320 -0.693132 -0.682663 -0.644051 -0.633723 -0.554493 -0.530889 -0.507181 -0.491548 -0.460755 -0.456099 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22.623112 22.647970 22.666995 22.670152 22.683674 41.521649 29.118191 15.959732 15.958393 15.958369 15.957773 15.957553 15.957772 15.958369 15.956995 15.956506 2.376388 1.290853 0.886399 1.464483 1.351195 1.445614 1.414322 1.500765 1.485426 1.278391 1.318045 0.953119 0.990171 1.087262 1.154229 1.406712 1.194736 1.255524 1.270841 1.221015 1.204444 1.202725 1.210865 1.327389 1.342550 1.347820 1.313058 2.018699 0.802659 0.784222 2.195866 1.353745 0.374467 0.371873 1.172403 0.915401 1.543808 1.091501 1.273996 1.214251 1.173246 1.094835 1.261643 1.319639 1.200704 1.315168 1.230612 1.378559 1.351493 1.449369 1.380490 1.352110 1.561203 1.375191 1.413843 1.512081 1.421867 1.593790 1.591741 1.455972 1.355439 1.366436 1.631489 1.402659 1.414763 1.708503 1.655131 2.216332 1.518014 1.641909 1.607748 1.502414 2.606928 2.292319 2.056443 2.109236 1.844490 2.156923 2.276519 1.800634 1.347515 1.929791 1.558409 1.719031 1.785545 1.819881 1.902848 1.618340 1.654738 2.578563 2.077766 2.699655 2.752009 2.864115 2.958421 2.954081 3.045691 2.844576 3.141419 3.089436 2.936968 3.092696 2.988500 2.647534 2.728612 2.793227 2.796002 2.771938 2.934912 2.712038 2.821048 2.764654 2.914841 2.922107 2.993774 5.176145 3.170688 57.415782 57.406130 57.413823 57.406281 57.404274 57.405435 57.374915 57.367068 57.384454 105.847227 4.276708767832D+02 PT828.900S 2017-12-19T16:01:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O C C C C C C C C C H H H H H H H H H H H H H -0.013780 -0.234090 -0.188612 -0.206264 -0.167254 -0.127117 -0.513777 -0.529051 -0.463834 -0.384870 -0.388181 0.290272 0.257427 0.246868 0.236361 0.277150 0.250639 0.294258 0.275254 0.219703 0.230508 0.205168 0.204212 0.229008 0.00000 -9.91781 -9.91584 -9.91347 -9.90971 -9.89330 -0.93680 -0.81329 -0.73232 -0.69313 -0.68266 -0.64405 -0.63372 -0.55449 -0.53089 -0.50718 -0.49155 -0.46076 -0.45610 -0.43689 -0.40376 -0.40060 -0.37041 -0.36602 -0.34563 -0.33830 -0.32237 -0.31763 -0.31336 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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 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 -18.76142 -9.96014 -9.94505 -9.94325 -9.91998 -9.91781 -9.91584 -9.91347 -9.90971 -9.89330 -0.93680 -0.81329 -0.73232 -0.69313 -0.68266 -0.64405 -0.63372 -0.55449 -0.53089 -0.50718 -0.49155 -0.46076 -0.45610 -0.43689 -0.40376 -0.40060 -0.37041 -0.36602 -0.34563 -0.33830 -0.32237 -0.31763 -0.31336 -0.30770 -0.29217 -0.28560 -0.27234 -0.26968 -0.23461 -0.23424 -0.20283 -0.05502 0.03501 0.04396 0.04760 0.05683 0.07495 0.08315 0.08933 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21340 0.76244 1.04396 1.32473 1.28135 0.28889 0.54493 0.49698 0.02589 0.03706 0.03273 1.13244 0.85933 0.95120 0.90248 1.27484 0.93811 1.18352 0.44575 0.16486 0.38212 1.17439 0.81402 0.72818 0.58824 0.83570 0.91722 0.84746 -0.00112 0.24734 0.02042 1.17439 0.81409 0.72580 0.58977 0.84602 0.90171 0.85025 0.03929 0.19447 0.05890 1.17439 0.81404 0.72493 0.58706 0.85825 0.84127 0.90113 0.07006 0.03857 0.15822 1.17438 0.81406 0.72536 0.57976 0.86080 0.85124 0.89246 0.01449 0.09389 0.11953 1.17430 0.81417 0.72117 0.65954 0.94111 0.83091 0.88700 0.29537 0.07240 0.11046 1.17462 0.81391 0.72993 0.76737 0.72587 0.88227 0.89003 0.11463 0.14022 0.26613 1.17432 0.81415 0.72610 0.63065 0.89111 0.84469 0.91643 0.13964 0.10309 0.21346 1.17444 0.81411 0.74382 0.64594 0.85133 0.85007 0.87811 0.12860 0.11880 0.16936 1.17444 0.81411 0.74318 0.64932 0.90334 0.76334 0.91363 0.13412 0.09447 0.19171 0.51628 0.20055 0.51788 0.23162 0.51752 0.24318 0.51799 0.25362 0.51197 0.20593 0.51308 0.24417 0.51573 0.19097 0.51046 0.21695 0.51381 0.26848 0.51581 0.25061 0.51569 0.28725 0.51603 0.28691 0.51589 0.25286 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 Br O C C C C C C C C C H H H H H H H H H H H H H -0.052369 -0.234656 -0.171843 -0.194697 -0.167917 -0.125974 -0.506438 -0.504990 -0.453655 -0.374573 -0.381661 0.283178 0.250505 0.239301 0.228393 0.282100 0.242753 0.293299 0.272590 0.217703 0.233575 0.197067 0.197064 0.231246 0.00000 5.83993380e-01 5.33886832e-01 -8.53533592e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4844 1.3570 -2.1695 2.9583 -92.6303 -72.1621 -74.3785 -1.3374 -3.1755 1.2825 -12.9067 7.5615 5.3451 -1.3374 -3.1755 1.2825 125.5515 18.7672 -12.2709 42.5894 23.7773 -13.5171 32.2186 7.6363 -0.9155 2.9849 -2422.8577 -516.1150 -291.3554 -75.3500 -23.3146 -91.9380 5.1779 35.2883 7.4679 -455.3091 -420.3577 -133.1680 8.0416 11.9282 -24.1967 0 -438.7741158 7.217E-9 1.109E-4 -9.5957824,5.6218097,3.9739727,-0.994313,-2.3608733,0.9535228 C01 [X(C9H13Br1O1)] 0.5839934 0.5338868 -0.8535336 @ 0.000288422 0.000050421 -0.000115794 -0.000239400 0.000067322 0.000111553 0.000262605 -0.000025942 -0.000099730 -0.000016099 -0.000054106 0.000033211 -0.000192267 -0.000098914 0.000105153 -0.000011369 0.000098404 0.000026849 -0.000226715 0.000028179 -0.000122610 -0.000439489 -0.000114220 0.000317111 0.000144122 -0.000046506 0.000015734 0.000158750 0.000049466 -0.000182274 0.000063786 -0.000058503 -0.000104242 -0.000051164 -0.000053485 -0.000014023 -0.000019037 0.000068467 0.000017779 0.000072991 0.000025680 -0.000029801 0.000021600 0.000023455 -0.000006275 0.000041905 -0.000019329 -0.000017356 -0.000057930 -0.000025700 0.000071010 0.000113274 -0.000025526 -0.000004439 0.000029725 0.000009522 0.000067428 0.000006784 0.000058928 -0.000051544 -0.000004873 -0.000070333 0.000004458 0.000022481 -0.000052146 -0.000023234 -0.000004051 0.000076006 -0.000040410 0.000035948 0.000088861 0.000041444 203.9996999999999 AuxInfo=1/0/N:7,9,11,10,4,3,6,5,8,1,2/rA:24BrOCCCCCCCCCHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s4s8;s2s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000233455 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H13BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.9996999999999 0 1 AuxInfo=1/0/N:7,9,11,10,4,3,6,5,8,1,2/rA:24BrOCCCCCCCCCHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s4s8;s2s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18157.inp" -scrdir="/scratch/" chk=000233455-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 000233455 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000459 0.000141 0.033180 0.011625 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.061148e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 637.2739374320 137 311 137 41 41 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 24 24 24 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 0 203.9996999999999 AuxInfo=1/0/N:7,9,11,10,4,3,6,5,8,1,2/rA:24BrOCCCCCCCCCHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s4s8;s2s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.256717 0.000000 2.988041 3.314632 0.000000 4.021303 3.328868 2.279754 0.000000 4.355479 2.429766 1.567593 2.456043 0.000000 4.908571 2.432568 2.469964 1.560239 1.588280 0.000000 3.536602 3.118311 1.555009 1.556602 2.433628 2.431060 0.000000 2.062797 4.590809 1.548403 2.437567 2.482409 2.950930 2.412304 0.000000 3.014369 4.622667 2.452126 1.561061 2.963400 2.523300 2.415462 1.562072 0.000000 5.580733 1.476460 2.621717 3.502833 1.550935 2.479813 3.148962 3.912643 4.385957 0.000000 6.221319 1.478650 3.500224 2.629850 2.477290 1.550316 3.140864 4.366181 3.954681 2.353988 0.000000 3.039760 3.760481 1.100007 3.336761 2.248910 3.461260 2.282561 2.233353 3.438853 2.861822 4.292390 0.000000 4.795656 3.786628 3.333501 1.102132 3.453127 2.244522 2.272604 3.428691 2.239373 4.303992 2.879746 4.347350 0.000000 4.515008 3.313599 2.220988 3.228740 1.105166 2.262409 3.392806 2.637247 3.305077 2.196489 3.256260 2.722056 4.239688 0.000000 5.322229 3.313519 3.249542 2.210526 2.258962 1.104884 3.391976 3.301316 2.686879 3.252315 2.196973 4.253743 2.714418 2.448959 0.000000 4.521643 2.467581 2.230295 2.235138 2.712656 2.705194 1.101242 3.419569 3.427970 2.846872 2.830137 2.700761 2.695722 3.796075 3.788750 0.000000 3.122729 4.144442 2.223843 2.234023 3.438768 3.440087 1.103391 2.683560 2.676007 4.181931 4.178421 2.692929 2.691047 4.303045 4.307695 1.804549 0.000000 2.524073 5.069335 2.235055 3.254332 2.701037 3.362532 3.401286 1.100578 2.257886 4.161954 4.822735 2.718856 4.256218 2.380570 3.444671 4.324995 3.771114 0.000000 2.867042 5.455976 3.185663 2.207505 3.974481 3.492358 2.843159 2.212984 1.102256 5.331020 4.801777 4.045780 2.506180 4.367961 3.682291 3.875355 2.672529 2.981850 0.000000 3.739869 5.082246 3.240122 2.238647 3.331906 2.718937 3.395733 2.219768 1.105528 4.806079 4.194484 4.234694 2.742820 3.394064 2.411451 4.324734 3.768666 2.430568 1.783389 0.000000 5.542051 2.079656 2.735820 4.091969 2.238761 3.379743 3.311684 4.194469 4.912708 1.103031 3.271456 2.554757 4.918929 2.852873 4.243476 2.892308 4.186436 4.500961 5.757108 5.490812 0.000000 6.378871 2.128458 3.518080 4.343585 2.199969 3.059637 4.201051 4.629656 5.117623 1.111074 2.817680 3.712852 5.123582 2.361504 3.537949 3.940197 5.249312 4.649837 6.138494 5.346396 1.804591 0.000000 7.065228 2.128149 4.350370 3.523640 3.064599 2.203489 4.196027 5.103193 4.679070 2.820245 1.110766 5.119726 3.726495 3.552959 2.365928 3.925583 5.247963 5.374660 5.590167 4.689438 3.839888 2.851519 0.000000 6.601908 2.079765 4.080366 2.748552 3.373308 2.236328 3.292069 4.896754 4.236183 3.268884 1.103260 4.898372 2.580827 4.244404 2.857379 2.857111 4.173752 5.512165 4.891105 4.550393 4.025974 3.837817 1.804682 0.000000 C9H13BrO 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 0 203.9996999999999 AuxInfo=1/0/N:7,9,11,10,4,3,6,5,8,1,2/rA:24BrOCCCCCCCCCHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3s4;s1s3;s4s8;s2s5;s2s6;s3;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.2604032 0.4078483 0.3821970 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= 4186 NPrTT= 20556 LenC2= 4132 LenP2D= 15030. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 137 RedAO= T EigKep= 1.29D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 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= 137 137 137 137 137 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -438.609976471157 -438.635419871414 -0.025443400258 -438.769738066513 -0.134318195098 -438.770756289960 -0.001018223448 -438.774009012966 -0.003252723006 -438.774068991590 -0.000059978624 -438.774084139422 -0.000015147831 -438.774085182273 -0.000001042851 -438.774085217464 -0.000000035192 -438.774085218779 -0.000000001315 -438.774085219079 -0.000000000300 -438.774085219092 -0.000000000013 -438.774085219 12 4.276712416060e+02 -2.289991144099e+03 7.862718798417e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=46075075. IVT= 76777 IEndB= 76777 NGot= 939524096 MDV= 894762989 LenX= 894762989 LenY= 894743779 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523715 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=46005483. 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= 9453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 74 vectors produced by pass 0 Test12= 5.25D-15 1.33D-09 XBig12= 1.49D+02 5.96D+00. AX will form 74 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.25D-15 1.33D-09 XBig12= 2.13D+01 1.51D+00. 72 vectors produced by pass 2 Test12= 5.25D-15 1.33D-09 XBig12= 6.87D-02 3.14D-02. 72 vectors produced by pass 3 Test12= 5.25D-15 1.33D-09 XBig12= 2.11D-05 5.50D-04. 40 vectors produced by pass 4 Test12= 5.25D-15 1.33D-09 XBig12= 1.55D-09 4.57D-06. 3 vectors produced by pass 5 Test12= 5.25D-15 1.33D-09 XBig12= 9.40D-14 3.94D-08. 2 vectors produced by pass 6 Test12= 5.25D-15 1.33D-09 XBig12= 1.29D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 335 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.432 4.219 94.375 -6.969 -0.362 84.979 208.480 11.021 155.024 -15.964 -3.055 151.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT983.200S 2017-12-19T16:05:14.000+01:00 -18.76140 -9.96013 -9.94504 -9.94325 -9.91997 -9.91780 -9.91583 -9.91348 -9.90973 -9.89329 -0.93679 -0.81329 -0.73231 -0.69313 -0.68266 -0.64405 -0.63372 -0.55449 -0.53089 -0.50718 -0.49155 -0.46075 -0.45608 -0.43689 -0.40376 -0.40059 -0.37041 -0.36601 -0.34562 -0.33830 -0.32237 -0.31762 -0.31336 -0.30770 -0.29217 -0.28560 -0.27234 -0.26967 -0.23463 -0.23423 -0.20282 -0.05502 0.03500 0.04398 0.04761 0.05682 0.07494 0.08314 0.08934 0.10194 0.11034 0.11355 0.12309 0.12599 0.13456 0.14048 0.14190 0.16210 0.16975 0.17974 0.18254 0.19330 0.20453 0.20898 0.21380 0.22758 0.23717 0.24682 0.26648 0.27591 0.28024 0.28883 0.31003 0.31703 0.32458 0.34270 0.35386 0.35883 0.36972 0.39274 0.40149 0.41241 0.42066 0.42435 0.43311 0.43501 0.43854 0.44947 0.45961 0.46611 0.47534 0.47586 0.49734 0.52178 0.54269 0.55323 0.57411 0.63887 0.66099 0.76788 0.80591 0.83375 0.88369 0.90469 0.91585 0.95248 0.97997 1.00451 1.01460 1.04460 1.05785 1.06446 1.07606 1.11408 1.14190 1.15152 1.18295 1.19671 1.20855 1.21809 1.28547 1.33513 1.36184 1.43989 1.54672 1.71535 6.76005 22.42268 22.52490 22.54630 22.60046 22.62311 22.64798 22.66700 22.67016 22.68368 41.52166 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 Br O C C C C C C C C C H H H H H H H H H H H H H -0.052356 -0.234678 -0.171888 -0.195171 -0.167692 -0.125576 -0.506103 -0.504971 -0.453603 -0.374703 -0.381821 0.283137 0.250562 0.239239 0.228342 0.282011 0.242684 0.293278 0.272597 0.217703 0.233554 0.197116 0.197088 0.231250 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O C C C C C C C C C -0.052356 -0.234678 0.111249 0.055391 0.071546 0.102766 0.018593 -0.211693 0.036697 0.055967 0.046517 0.00000 6.78882291e-01 4.95180086e-01 -8.04887507e-01 1.38432224e+02 4.21895314e+00 9.43754400e+01 -6.96942535e+00 -3.61974174e-01 8.49788230e+01 -29.1575 -12.7234 -0.0002 0.0002 0.0002 9.5095 69.1660 123.6110 143.5540 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 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