Gaussian 09 GINC-KIMIK2069 CBGUSER 000279566 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.0513999999998 0 1 AuxInfo=1/0/N:17,10,19,18,8,15,14,7,6,16,13,12,11,9,1,5,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:30BrOO1O1O1C3C3CC3CC3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;s6;;s2;s8;s3s6s9;s4s7;s1s9s12;s6;s7;s2s5s8;s10;s14;s15s18;s8;s8;s10;s10;s14;s15;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19864.inp" -scrdir="/scratch/" chk=000279566.chk nprocshared=4 mem=3GB #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 000279566 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 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 5 6 6 6 7 7 8 8 8 8 9 9 10 10 10 12 14 14 15 15 17 17 17 18 18 19 13 9 16 11 12 16 7 11 14 12 15 10 16 20 21 11 13 17 22 23 13 18 24 19 25 26 27 28 19 29 30 1.8845 1.3777 1.4198 1.207 1.2073 1.1962 1.4085 1.4914 1.3982 1.5011 1.3974 1.5346 1.4944 1.115 1.1144 1.5176 1.343 1.524 1.1094 1.1108 1.4992 1.4023 1.0949 1.4027 1.0955 1.0975 1.0966 1.0966 1.3943 1.091 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 11 6 6 12 10 10 10 16 16 20 2 2 11 8 8 8 17 17 22 3 3 6 4 4 7 1 1 9 6 6 18 7 7 19 2 2 5 10 10 10 26 26 27 14 14 19 15 15 18 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 16 11 14 14 12 15 15 16 20 21 20 21 21 11 13 13 17 22 23 22 23 23 6 9 9 7 13 13 9 12 12 18 24 24 19 25 25 5 8 8 26 27 28 27 28 28 19 29 29 18 30 30 120.7892 121.416 119.9692 118.6148 122.1021 119.7136 118.1843 111.0255 110.7876 110.8503 108.523 110.6189 104.8443 115.2294 120.4711 124.0588 111.1781 109.8319 109.7601 110.0472 110.154 105.7268 123.8782 121.4358 114.6827 122.0166 122.3653 115.6175 121.7895 116.3837 121.8266 120.0401 119.488 120.472 120.1459 119.4262 120.4278 120.6631 105.8009 133.5309 110.9118 111.9448 111.9524 107.1254 107.1712 107.4708 120.0309 119.6927 120.2764 120.1001 119.6457 120.2542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 9 9 11 11 14 14 7 7 14 14 7 7 11 11 6 6 15 15 6 6 12 12 16 16 16 20 20 20 21 21 21 10 10 20 20 21 21 2 2 13 13 2 2 11 11 8 8 8 22 22 22 23 23 23 4 4 7 7 6 6 24 24 7 7 25 25 14 14 29 29 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 9 9 16 16 7 7 7 7 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 11 13 5 8 12 15 12 15 3 9 3 9 18 24 18 24 4 13 4 13 19 25 19 25 17 22 23 17 22 23 17 22 23 2 5 2 5 2 5 3 6 3 6 1 12 1 12 26 27 28 26 27 28 26 27 28 1 9 1 9 19 29 19 29 18 30 18 30 15 30 15 30 -74.1031 111.3099 -7.5642 173.1479 -0.0832 179.8937 179.9553 -0.0678 -175.2178 4.1313 4.7442 -175.9067 -0.0713 179.9435 179.9661 -0.0191 175.8196 -4.4267 -4.1576 175.5961 0.1583 -179.8261 -179.8639 0.1517 176.1997 -61.7591 54.0725 55.5385 177.5798 -66.5886 -60.4263 61.6149 177.4465 150.1705 -28.9847 -87.8393 93.0055 26.6638 -152.4914 1.1781 -178.1885 175.546 -3.8207 -6.4519 173.356 179.4604 -0.7317 179.4903 -60.9189 59.8363 57.5742 177.165 -62.0798 -58.6113 60.9795 -178.2653 4.4065 -175.4112 -175.3462 4.8361 0.1204 -179.8793 -179.8945 0.1058 -0.1098 179.8852 179.8744 -0.1306 -0.03 179.9749 179.9697 -0.0254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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 30 30 30 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= 9180 NPrTT= 47082 LenC2= 7970 LenP2D= 25983. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 1.76D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00293 0.00440 0.00503 0.00795 0.01068 0.01533 0.01622 0.01763 0.01976 0.02078 0.02084 0.02090 0.02104 0.02112 0.02129 0.02155 0.03398 0.03633 0.03892 0.04222 0.04480 0.04862 0.05295 0.05440 0.05533 0.05573 0.08151 0.09393 0.12095 0.13251 0.15678 0.15825 0.15997 0.16000 0.16000 0.16002 0.16048 0.16401 0.19677 0.21803 0.22002 0.22519 0.22626 0.22952 0.24501 0.24850 0.24985 0.25000 0.25034 0.25161 0.25349 0.25860 0.27837 0.29261 0.30044 0.30809 0.31410 0.31629 0.32142 0.32219 0.32525 0.32600 0.32680 0.33634 0.33962 0.34063 0.34181 0.34217 0.34256 0.34677 0.34696 0.35911 0.39958 0.41573 0.44671 0.45605 0.45706 0.47154 0.49859 0.57549 0.76826 1.01430 1.07773 RFO step: Lambda=-3.96424870D-08. 1 2 0.00020036 0.00000006 0.00000007 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.64513 2.63007 2.76309 2.39576 2.39227 2.33441 2.68883 2.81061 2.67459 2.83561 2.67345 2.91491 2.84906 2.09602 2.09093 2.84387 2.59823 2.91483 2.09100 2.08916 2.82729 2.66547 2.06828 2.66687 2.06800 2.08739 2.09047 2.09056 2.67749 2.06896 2.06908 2.07363 2.10532 2.09435 2.08347 2.12011 2.08984 2.07323 1.97593 1.93168 1.94872 1.86354 1.89312 1.84419 2.03073 2.11749 2.12947 1.94841 1.90846 1.90610 1.92024 1.92377 1.85441 2.14910 2.08945 2.04432 2.12297 2.12371 2.03639 2.11127 2.04412 2.12778 2.09428 2.06803 2.12087 2.09541 2.06637 2.12141 2.11910 1.89929 2.26389 1.93543 1.94188 1.94373 1.87968 1.87970 1.88062 2.09519 2.09409 2.09390 2.09729 2.09202 2.09387 -1.01534 2.23656 -0.37475 2.80841 -0.00770 3.12932 -3.13858 -0.00156 -3.04926 0.06525 0.08170 -3.08698 -0.00216 3.13978 -3.13318 0.00876 3.12226 -0.03531 -0.01480 3.11081 0.00417 -3.13802 3.14131 -0.00088 3.09831 -1.05590 0.96651 1.00684 3.13581 -1.12496 -1.04233 1.08664 3.10905 2.89638 -0.19909 -1.25679 1.93093 0.72331 -2.37216 0.00124 -3.11423 3.03171 -0.08377 -0.07915 3.06726 -3.10415 0.04225 3.13551 -1.05597 1.04253 1.01334 3.10505 -1.07964 -1.02606 1.06565 -3.11904 0.00660 -3.13963 -3.11901 0.01795 0.00328 -3.13881 -3.13867 0.00242 -0.00307 3.13884 3.13914 -0.00214 -0.00067 3.14061 3.14142 -0.00049 0.00002 0.00003 -0.00006 -0.00002 0.00001 0.00013 0.00000 0.00001 0.00001 0.00002 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0.00002 0.00002 0.00002 0.00001 0.00001 0.00009 0.00001 0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00000 -0.00006 0.00002 -0.00003 0.00001 0.00006 0.00002 -0.00011 0.00005 0.00002 -0.00002 -0.00003 0.00000 0.00003 0.00000 0.00005 0.00001 -0.00006 0.00005 0.00001 -0.00006 0.00005 -0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00010 0.00017 -0.00026 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00027 0.00070 -0.00010 -0.00013 0.00005 0.00001 0.00008 0.00004 0.00031 0.00023 0.00028 0.00020 -0.00009 -0.00005 -0.00006 -0.00002 -0.00018 -0.00016 -0.00015 -0.00013 0.00003 0.00004 0.00000 0.00000 -0.00019 -0.00019 -0.00022 -0.00011 -0.00011 -0.00013 -0.00017 -0.00016 -0.00019 -0.00027 -0.00032 -0.00036 -0.00042 -0.00031 -0.00036 -0.00005 0.00002 -0.00050 -0.00042 -0.00012 -0.00014 0.00034 0.00032 -0.00011 -0.00011 -0.00012 -0.00010 -0.00010 -0.00011 -0.00012 -0.00012 -0.00013 -0.00002 0.00000 -0.00004 -0.00002 0.00006 0.00007 0.00002 0.00003 -0.00007 -0.00006 -0.00007 -0.00007 0.00002 0.00002 0.00001 0.00000 3.64521 2.63018 2.76273 2.39573 2.39227 2.33458 2.68883 2.81065 2.67460 2.83565 2.67348 2.91495 2.84917 2.09602 2.09090 2.84390 2.59824 2.91484 2.09100 2.08915 2.82737 2.66550 2.06827 2.66690 2.06799 2.08741 2.09049 2.09058 2.67751 2.06896 2.06909 2.07372 2.10534 2.09436 2.08344 2.12016 2.08983 2.07319 1.97592 1.93162 1.94875 1.86351 1.89313 1.84425 2.03075 2.11738 2.12951 1.94843 1.90844 1.90607 1.92025 1.92379 1.85441 2.14915 2.08946 2.04426 2.12302 2.12372 2.03634 2.11133 2.04408 2.12777 2.09429 2.06805 2.12085 2.09542 2.06638 2.12139 2.11919 1.89946 2.26363 1.93544 1.94187 1.94374 1.87968 1.87970 1.88062 2.09518 2.09408 2.09392 2.09729 2.09200 2.09390 -1.01506 2.23726 -0.37485 2.80828 -0.00765 3.12934 -3.13851 -0.00152 -3.04895 0.06548 0.08198 -3.08678 -0.00225 3.13973 -3.13324 0.00874 3.12207 -0.03548 -0.01495 3.11068 0.00420 -3.13798 3.14131 -0.00087 3.09812 -1.05609 0.96629 1.00673 3.13570 -1.12510 -1.04250 1.08648 3.10886 2.89611 -0.19941 -1.25715 1.93051 0.72300 -2.37252 0.00119 -3.11421 3.03121 -0.08419 -0.07926 3.06712 -3.10381 0.04258 3.13540 -1.05608 1.04241 1.01324 3.10495 -1.07975 -1.02618 1.06553 -3.11917 0.00657 -3.13963 -3.11905 0.01793 0.00334 -3.13874 -3.13865 0.00246 -0.00313 3.13877 3.13907 -0.00221 -0.00065 3.14063 3.14142 -0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000013 0.001165 0.000200 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.154861e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 5 6 6 6 7 7 8 8 8 8 9 9 10 10 10 12 14 14 15 15 17 17 17 18 18 19 13 9 16 11 12 16 7 11 14 12 15 10 16 20 21 11 13 17 22 23 13 18 24 19 25 26 27 28 19 29 30 1.9289 1.3918 1.4622 1.2678 1.2659 1.2353 1.4229 1.4873 1.4153 1.5005 1.4147 1.5425 1.5077 1.1092 1.1065 1.5049 1.3749 1.5425 1.1065 1.1055 1.4961 1.4105 1.0945 1.4112 1.0943 1.1046 1.1062 1.1063 1.4169 1.0948 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 9 7 7 11 6 6 12 10 10 10 16 16 20 2 2 11 8 8 8 17 17 22 3 3 6 4 4 7 1 1 9 6 6 18 7 7 19 2 2 5 10 10 10 26 26 27 14 14 19 15 15 18 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 16 11 14 14 12 15 15 16 20 21 20 21 21 11 13 13 17 22 23 22 23 23 6 9 9 7 13 13 9 12 12 18 24 24 19 25 25 5 8 8 26 27 28 27 28 28 19 29 29 18 30 30 118.8103 120.6262 119.9972 119.3738 121.4734 119.739 118.787 113.2123 110.677 111.6535 106.7729 108.4677 105.6643 116.3524 121.3234 122.0094 111.6358 109.3468 109.2116 110.0218 110.2238 106.2501 123.1345 119.7165 117.131 121.6373 121.6795 116.6767 120.967 117.1195 121.9129 119.9935 118.4896 121.5169 120.0581 118.3942 121.5477 121.4153 108.8213 129.7115 110.892 111.2616 111.3675 107.6975 107.6991 107.7519 120.0456 119.9828 119.9716 120.166 119.8638 119.9702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 16 16 9 9 11 11 14 14 7 7 14 14 7 7 11 11 6 6 15 15 6 6 12 12 16 16 16 20 20 20 21 21 21 10 10 20 20 21 21 2 2 13 13 2 2 11 11 8 8 8 22 22 22 23 23 23 4 4 7 7 6 6 24 24 7 7 25 25 14 14 29 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 9 9 16 16 7 7 7 7 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 11 13 5 8 12 15 12 15 3 9 3 9 18 24 18 24 4 13 4 13 19 25 19 25 17 22 23 17 22 23 17 22 23 2 5 2 5 2 5 3 6 3 6 1 12 1 12 26 27 28 26 27 28 26 27 28 1 9 1 9 19 29 19 29 18 30 18 30 15 30 15 -58.1744 128.1455 -21.4719 160.9101 -0.441 179.297 -179.8276 -0.0896 -174.7095 3.7385 4.6809 -176.8711 -0.1238 179.8962 -179.5181 0.5019 178.8923 -2.0233 -0.8482 178.2363 0.2389 -179.7953 179.984 -0.0503 177.5203 -60.4985 55.377 57.6876 179.6688 -64.4557 -59.7212 62.26 178.1355 165.9501 -11.4073 -72.0087 110.634 41.4425 -135.9149 0.0712 -178.4324 173.7042 -4.7994 -4.5347 175.7408 -177.8545 2.421 179.6514 -60.5023 59.7328 58.06 177.9062 -61.8587 -58.7892 61.057 -178.7078 0.3779 -179.8875 -178.7061 1.0284 0.188 -179.8405 -179.8325 0.1389 -0.1757 179.8422 179.8597 -0.1225 -0.0386 179.9435 179.9899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.0513999999998 AuxInfo=1/0/N:17,10,19,18,8,15,14,7,6,16,13,12,11,9,1,5,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:30BrOO1O1O1C3C3CC3CC3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;s6;;s2;s8;s3s6s9;s4s7;s1s9s12;s6;s7;s2s5s8;s10;s14;s15s18;s8;s8;s10;s10;s14;s15;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.066509 0.000000 5.209751 2.742986 0.000000 3.058595 4.730918 5.391803 0.000000 4.257412 2.275779 3.273723 5.746713 0.000000 4.786394 3.769107 2.384983 3.641141 4.403067 0.000000 4.260457 4.241144 3.640130 2.373274 5.013081 1.408500 0.000000 4.723957 2.324786 4.111318 6.942155 2.475254 5.813812 6.467692 0.000000 2.832227 1.377747 2.381279 3.578499 2.743338 2.533335 2.866319 3.641277 0.000000 5.512986 3.636754 5.385655 7.941487 2.976780 7.018477 7.615273 1.534562 4.860993 0.000000 4.280475 2.446148 1.206990 4.189245 3.236599 1.491442 2.529474 4.365452 1.517578 5.627484 0.000000 2.882712 3.749614 4.187773 1.207277 4.764567 2.546450 1.501108 6.011359 2.484975 7.087629 2.983645 0.000000 1.884481 2.361887 3.603994 2.375524 3.611394 2.903845 2.539126 4.578083 1.343018 5.653920 2.527771 1.499248 0.000000 6.183136 4.926204 2.844292 4.801821 5.301238 1.398176 2.430280 6.762312 3.820355 7.948664 2.485291 3.821193 4.301266 0.000000 5.365112 5.638350 4.808038 2.810073 6.287568 2.426482 1.397410 7.855489 4.262770 8.975853 3.803768 2.487483 3.815430 2.799585 0.000000 3.903934 1.419791 3.142952 5.740440 1.196248 4.530367 5.142555 1.494430 2.432404 2.496756 3.166230 4.757329 3.407782 5.528851 6.507810 0.000000 6.673858 4.806386 6.493950 9.244936 4.454172 8.306411 8.950183 2.523371 6.127249 1.524041 6.860421 8.406476 6.938217 9.199050 10.331228 3.846131 0.000000 6.989658 6.173575 4.244715 5.029213 6.522734 2.425742 2.803758 8.103840 4.957671 9.263877 3.779880 4.304267 5.159156 1.402263 2.423521 6.820739 10.551502 0.000000 6.644222 6.469581 5.049584 4.211714 6.945197 2.800016 2.426748 8.580559 5.133764 9.719730 4.291128 3.785849 4.964762 2.422299 1.402699 7.237891 11.060804 1.394328 0.000000 5.574446 2.805597 3.882718 7.531925 3.018025 5.915195 6.762736 1.114951 4.041749 2.193730 4.425866 6.512945 5.160996 6.691163 8.132890 2.129578 2.753960 8.078661 8.712294 0.000000 4.365889 2.361389 4.553281 6.798284 3.285284 6.079474 6.591998 1.114415 3.732596 2.194122 4.665579 5.966327 4.491709 7.133241 7.988097 2.155968 2.793312 8.443979 8.816638 1.766829 0.000000 5.023139 3.793271 5.879439 7.629988 3.115583 7.200759 7.606321 2.177304 4.922434 1.109357 5.905107 6.903363 5.473124 8.244956 8.941157 2.765058 2.170830 9.492849 9.801466 3.109614 2.542674 0.000000 6.068328 4.058108 5.345306 8.244804 2.764116 7.017971 7.707214 2.177440 5.122802 1.110770 5.678739 7.335453 5.993578 7.821222 9.020544 2.704000 2.173256 9.121826 9.657315 2.574900 3.110248 1.769883 0.000000 6.789837 5.050552 2.536738 5.762740 5.274929 2.158867 3.419973 6.605859 4.171216 7.779971 2.675219 4.702643 4.923960 1.094872 3.894433 5.489912 8.949841 2.173071 3.417097 6.369886 7.069286 8.212241 7.578197 0.000000 5.411756 6.240108 5.764689 2.489700 6.944230 3.417362 2.158062 8.493979 4.877493 9.568051 4.684927 2.670247 4.151351 3.895104 1.095535 7.153052 10.933814 3.418362 2.173545 8.871028 8.546546 9.423508 9.667670 4.989938 0.000000 7.369596 5.723017 7.410795 10.004427 5.085669 9.171068 9.782198 3.483427 7.000490 2.172854 7.755850 9.206437 7.747958 10.058756 11.146185 4.660899 1.097519 11.393279 11.886376 3.773774 3.798524 2.502646 2.511545 9.812054 11.722500 0.000000 7.340556 5.105485 6.395498 9.736895 4.787048 8.418547 9.206477 2.803329 6.417978 2.185040 6.942386 8.813930 7.378693 9.185255 10.582990 4.164730 1.096606 10.569321 11.201178 2.576518 3.174814 3.097310 2.541524 8.814292 11.268348 1.765190 0.000000 6.497385 4.888184 6.837947 9.214870 4.994836 8.562274 9.113606 2.794896 6.250337 2.185123 7.119113 8.449858 6.954748 9.539180 10.506996 4.198241 1.096591 10.881909 11.316903 3.100193 2.609665 2.546318 3.099847 9.355285 11.051658 1.765698 1.768362 0.000000 8.064783 7.082568 4.908341 6.099310 7.316462 3.411862 3.894737 8.896521 5.930762 10.041768 4.645994 5.395221 6.221202 2.161529 3.414413 7.651319 11.298918 1.090986 2.160621 8.778316 9.291890 10.337331 9.831442 2.497913 4.322840 12.134871 11.241567 11.677225 0.000000 7.524722 7.540684 6.121759 4.867350 7.982146 3.891181 3.412251 9.663443 6.193264 10.785403 5.382297 4.648547 5.931850 3.413434 2.161573 8.308978 12.139347 2.160543 1.091175 9.802862 9.891989 10.840693 10.707650 4.322068 2.497274 12.953712 12.287685 12.395127 2.494146 0.000000 0.4525627 0.1979103 0.1429923 -10.02056 -10.02053 -10.00404 -9.98517 -9.94670 -9.94549 -9.93662 -9.93616 -9.93488 -9.93446 -9.92135 -9.90449 -9.88725 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9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21422 0.79778 1.24655 1.06676 1.34035 0.38628 0.25298 0.51382 0.02817 0.01906 0.01839 1.13229 0.85933 0.94360 0.89760 1.00915 1.26477 1.18723 0.17758 0.42930 0.38556 1.13246 0.85917 0.97738 0.84529 1.29381 1.14126 0.96326 0.35727 0.22759 0.32327 1.13246 0.85915 0.97768 0.84658 1.30544 1.14208 0.95029 0.37422 0.21388 0.32787 1.13246 0.85917 0.97792 0.83161 1.26546 1.04927 1.09589 0.37766 0.34741 0.21582 1.17430 0.81372 0.75291 0.46798 0.90653 0.93461 0.79155 -0.14365 -0.23521 0.20923 1.17431 0.81372 0.75419 0.46946 0.92755 0.90888 0.79050 -0.05635 -0.22392 0.21372 1.17422 0.81419 0.72598 0.65016 0.85162 0.94014 0.90535 0.05808 0.22070 0.14701 1.17441 0.81374 0.77273 0.29753 0.78045 0.95464 0.81349 -0.02121 -0.28065 0.14455 1.17426 0.81434 0.72391 0.60373 0.85152 0.93003 0.88540 0.04045 0.20747 0.12292 1.17448 0.81364 0.78943 0.34170 0.93125 0.87661 0.71703 0.13171 0.14787 0.16395 1.17448 0.81367 0.78995 0.30677 0.91253 0.90061 0.71244 0.11330 0.04176 0.15177 1.17447 0.81369 0.73529 0.86522 0.88638 0.86204 0.81702 0.26580 0.01988 0.28813 1.17436 0.81396 0.75598 0.55402 0.92746 0.95731 0.73733 0.06169 0.17689 0.20812 1.17437 0.81396 0.75595 0.55405 0.92035 0.96387 0.73718 0.06415 0.16637 0.20769 1.17466 0.81383 0.81443 0.23711 0.88579 0.72602 0.83435 0.06942 0.13516 0.07411 1.17422 0.81436 0.72586 0.67646 0.88539 0.92314 0.91420 0.15165 0.21866 0.20869 1.17440 0.81409 0.75813 0.52764 0.92809 0.94402 0.74437 0.03680 0.07745 0.22327 1.17440 0.81409 0.75857 0.52681 0.95000 0.92109 0.74418 0.15885 -0.05172 0.22745 0.50096 0.24858 0.50347 0.23932 0.51222 0.27277 0.51045 0.26214 0.51070 0.20228 0.50966 0.20188 0.51373 0.25842 0.51405 0.27140 0.51443 0.27064 0.51647 0.23693 0.51632 0.23672 0.7095 1.8335 -0.7701 2.1114 -87.6740 -124.9985 -123.5224 9.9479 3.8932 -0.4201 24.3909 -12.9335 -11.4574 9.9479 3.8932 -0.4201 85.7273 108.6046 -29.1733 13.3674 59.7295 0.8937 21.8760 19.4590 -5.4155 4.1661 -5932.1311 -2017.8895 -306.1066 59.4015 96.4906 145.5394 6.1071 54.0551 -4.8623 -1397.2594 -1222.3857 -389.1826 -7.2291 18.8473 -9.6269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.0513999999998 AuxInfo=1/0/N:17,10,19,18,8,15,14,7,6,16,13,12,11,9,1,5,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:30BrOO1O1O1C3C3CC3CC3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;s6;;s2;s8;s3s6s9;s4s7;s1s9s12;s6;s7;s2s5s8;s10;s14;s15s18;s8;s8;s10;s10;s14;s15;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.127733 0.000000 5.282006 2.755031 0.000000 3.106808 4.824793 5.493376 0.000000 4.654649 2.355182 3.042441 5.973152 0.000000 4.846281 3.801724 2.425015 3.701763 4.337011 0.000000 4.318007 4.291056 3.695222 2.418063 5.065084 1.422868 0.000000 5.147675 2.415229 3.817803 7.204123 2.485748 5.723912 6.505010 0.000000 2.887976 1.391771 2.400739 3.657418 2.813572 2.553089 2.901927 3.697747 0.000000 6.327761 3.798159 4.878150 8.424517 2.951275 6.852751 7.687560 1.542506 4.985329 0.000000 4.312826 2.461957 1.267781 4.229764 3.136112 1.487309 2.528402 4.249391 1.504911 5.424190 0.000000 2.930912 3.792932 4.228436 1.265933 4.912180 2.550614 1.500541 6.166117 2.510716 7.399429 2.964009 0.000000 1.928919 2.411857 3.649029 2.414612 3.829982 2.918078 2.550660 4.793902 1.374923 6.058695 2.519661 1.496136 0.000000 6.261485 4.966212 2.881157 4.875068 5.169750 1.415335 2.457924 6.587955 3.852041 7.598333 2.506058 3.842991 4.333199 0.000000 5.438944 5.705759 4.875651 2.850509 6.353606 2.454197 1.414729 7.901477 4.316221 9.051103 3.820848 2.509508 3.844566 2.832253 0.000000 4.233835 1.462162 2.896057 5.933460 1.235318 4.451750 5.167285 1.507658 2.456892 2.546675 3.046274 4.865516 3.575266 5.400598 6.548416 0.000000 7.443397 4.958616 6.015922 9.716088 4.469446 8.139559 9.010837 2.552057 6.242885 1.542460 6.673474 8.701605 7.315586 8.842483 10.390517 3.907013 0.000000 7.074812 6.224577 4.289813 5.097881 6.432134 2.447168 2.831842 7.965578 4.999723 8.970962 3.802780 4.332145 5.195380 1.410504 2.451266 6.729183 10.240829 0.000000 6.725305 6.533398 5.112296 4.261170 6.941944 2.827444 2.448084 8.541807 5.185238 9.621319 4.314662 3.810973 4.998565 2.449139 1.411247 7.220486 10.943449 1.416866 0.000000 5.689477 2.724475 3.481209 7.497008 3.096913 5.630934 6.556484 1.109164 3.888615 2.194949 4.152149 6.389027 5.105351 6.352543 7.925985 2.113865 2.793976 7.754863 8.447940 0.000000 4.749549 2.503505 4.504160 7.155371 3.232050 6.186582 6.791222 1.106475 3.894107 2.205258 4.737363 6.234106 4.775694 7.189875 8.205776 2.134053 2.823883 8.533963 8.980131 1.765574 0.000000 6.126630 4.039902 5.456647 8.365110 2.982405 7.173295 7.861960 2.175906 5.182434 1.106511 5.806389 7.437188 6.084561 8.015211 9.213333 2.802085 2.184549 9.339170 9.876138 3.102732 2.553082 0.000000 6.857273 4.157263 4.618220 8.626178 2.797771 6.664518 7.624247 2.173436 5.148289 1.105538 5.306762 7.534098 6.316488 7.237851 8.927864 2.760185 2.186405 8.596211 9.357061 2.552049 3.106575 1.769522 0.000000 6.849785 5.063132 2.545277 5.828000 5.050463 2.163070 3.439566 6.324534 4.178599 7.232901 2.687806 4.711520 4.940384 1.094484 3.926481 5.280223 8.399479 2.191217 3.451179 5.970624 7.039661 7.757062 6.767925 0.000000 5.465438 6.295645 5.822934 2.499111 7.049719 3.436046 2.161358 8.587701 4.918219 9.757258 4.687669 2.680982 4.163133 3.926353 1.094337 7.225160 11.106003 3.452896 2.192089 8.688121 8.791764 9.837534 9.707985 5.020390 0.000000 8.314732 5.902427 6.848734 10.585416 5.085297 8.970718 9.860937 3.515063 7.145049 2.194196 7.533562 9.576839 8.209143 9.618450 11.221361 4.730869 1.104599 11.004749 11.739071 3.813269 3.837002 2.524055 2.531257 9.135357 11.945050 0.000000 7.882450 5.167873 5.847341 9.988643 4.862161 8.118322 9.095988 2.823980 6.407888 2.200101 6.656552 8.912823 7.575995 8.706814 10.456239 4.217180 1.106231 10.116325 10.913329 2.611361 3.191340 3.111210 2.552082 8.169602 11.233082 1.785163 0.000000 7.241568 5.065227 6.530183 9.754478 4.969788 8.538694 9.291375 2.819515 6.428397 2.201472 7.058685 8.823015 7.374349 9.363601 10.696850 4.240104 1.106278 10.755276 11.359784 3.148647 2.640194 2.556290 3.113309 9.008833 11.339568 1.785219 1.787137 0.000000 8.155026 7.136816 4.956422 6.169744 7.195528 3.439468 3.926682 8.715877 5.976963 9.648500 4.679682 5.426935 6.262691 2.175245 3.442018 7.536465 10.880796 1.094846 2.180852 8.433165 9.354127 10.069191 9.183612 2.529831 4.359825 11.605918 10.690482 11.462341 0.000000 7.613051 7.610324 6.186294 4.918300 7.991305 3.922356 3.439296 9.634531 6.250863 10.701566 5.409560 4.683133 5.972175 3.440322 2.174690 8.303326 12.032061 2.180892 1.094912 9.540393 10.067193 10.939671 10.418632 4.358711 2.529070 12.817813 11.999549 12.453018 2.510781 0.000000 0.3856131 0.2019741 0.1371612 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= 203 204 204 204 204 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9180 NPrTT= 47082 LenC2= 7965 LenP2D= 25902. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 1.77D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 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= 204 204 204 204 204 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -852.900716798349 -852.722111740079 0.178605058270 -853.155706664048 -0.433594923968 -853.231738026458 -0.076031362411 -853.277577883214 -0.045839856756 -853.282384393611 -0.004806510397 -853.282975112420 -0.000590718809 -853.283075047028 -0.000099934608 -853.283080796653 -0.000005749625 -853.283084562121 -0.000003765467 -853.283084781986 -0.000000219865 -853.283084828738 -0.000000046753 -853.283084832812 -0.000000004074 -853.283084833104 -0.000000000291 -853.283084833201 -0.000000000097 -853.283084833182 0.000000000018 -853.283084833 16 8.415029662290e+02 -4.620384065840e+03 1.609141368982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=264783574. IVT= 157273 IEndB= 157273 NGot= 402653184 MDV= 142769676 LenX= 142769676 LenY= 142723866 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.79124720e-01 7.21337027e-01 -3.02972572e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.010997984 -0.016041501 0.000141917 0.001515818 -0.008653711 -0.017561168 -0.038354251 0.070597872 -0.015579290 0.033939956 -0.075111477 0.006214607 0.012558645 0.017937179 0.065182843 -0.008297238 0.002431633 -0.000735262 -0.006083001 -0.006036970 -0.000576162 -0.012299741 0.001679390 -0.002503053 -0.003632760 0.025954354 -0.003729095 -0.000261834 0.002505398 0.007131564 0.036139653 -0.075003825 0.016166656 -0.030016919 0.069668929 -0.005142208 0.020042291 -0.011080239 0.003421739 0.001202902 0.012664470 -0.001001083 0.010874679 -0.008425602 0.001886380 -0.013450580 -0.011341343 -0.058857977 -0.007100356 -0.000208720 0.001757059 0.000448489 0.014200937 -0.000919489 0.010688376 -0.008562576 0.002235245 0.000755081 -0.001773102 0.003939941 0.003731287 0.003219081 0.006166173 0.000569488 0.000751512 -0.001426898 0.000278968 -0.001454719 -0.002467971 -0.001377484 -0.000860367 -0.000186092 -0.001812848 -0.000046720 -0.000308208 -0.004033121 -0.000424318 0.003188865 0.000831446 0.005869803 -0.002484732 -0.000178383 -0.004484191 -0.004577558 0.001764700 0.002089213 0.000154932 0.002554720 -0.000060390 0.000468324 0.075111477 0.020656015 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -853.301828752612 -853.301851639425 -0.000022886812 -853.301850555341 0.000001084083 -853.301851815778 -0.000001260437 -853.301851810410 0.000000005368 -853.301851830952 -0.000000020542 -853.301851832483 -0.000000001530 -853.301851832483 0.000000000000 -853.301851832493 -0.000000000010 -853.301851832503 -0.000000000010 -853.301851833 10 8.404467567152e+02 -4.592494179781e+03 1.595896394123e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=264783574. IVT= 157273 IEndB= 157273 NGot= 402653184 MDV= 142769676 LenX= 142769676 LenY= 142723866 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833933 -18.789305 -18.788327 -18.784090 -10.053687 -10.024215 -10.023933 -10.014621 -9.994677 -9.954912 -9.954206 -9.943285 -9.942865 -9.941220 -9.940304 -9.925762 -9.905929 -9.891674 -1.038053 -0.983835 -0.978805 -0.966911 -0.824401 -0.800326 -0.752972 -0.739748 -0.718805 -0.708331 -0.667104 -0.643499 -0.610614 -0.589929 -0.563860 -0.544740 -0.526088 -0.512914 -0.477560 -0.463045 -0.450972 -0.444642 -0.435219 -0.427074 -0.413379 -0.412336 -0.404921 -0.394988 -0.391822 -0.382443 -0.379884 -0.375129 -0.366577 -0.352043 -0.344227 -0.340130 -0.334871 -0.323557 -0.310981 -0.309408 -0.297788 -0.293713 -0.267495 -0.265047 -0.260858 -0.257885 -0.241467 -0.239518 -0.234717 -0.164331 -0.095032 -0.077137 -0.064787 -0.059367 -0.025821 0.012224 0.042284 0.044677 0.051616 0.069598 0.082417 0.085935 0.103936 0.105599 0.109778 0.115361 0.121124 0.132608 0.138967 0.144138 0.153064 0.159488 0.166277 0.170328 0.174625 0.185713 0.190013 0.193393 0.206999 0.215626 0.217489 0.230251 0.237164 0.240901 0.249690 0.253449 0.268396 0.271237 0.276158 0.280177 0.283239 0.288656 0.297336 0.302334 0.308621 0.316529 0.322432 0.332321 0.337210 0.338766 0.344878 0.349435 0.361046 0.363834 0.366246 0.380418 0.384966 0.388105 0.392378 0.396386 0.407914 0.415046 0.427294 0.433871 0.449002 0.455518 0.457858 0.472690 0.475404 0.485105 0.488682 0.496031 0.514092 0.520852 0.530696 0.544287 0.562814 0.577624 0.597982 0.603548 0.625793 0.636229 0.651044 0.671736 0.687076 0.721521 0.741083 0.750728 0.761274 0.770533 0.821327 0.835442 0.846876 0.853874 0.875041 0.896014 0.908457 0.910520 0.930190 0.936274 0.951811 0.958600 0.969630 0.985878 1.003413 1.017236 1.040431 1.047440 1.067707 1.082373 1.101851 1.115229 1.123387 1.126765 1.130212 1.175988 1.199897 1.220844 1.268653 1.293033 1.410642 1.449614 1.647327 1.676844 1.695936 1.774822 7.889149 22.223441 22.377932 22.426264 22.507672 22.533808 22.547331 22.560304 22.595705 22.621979 22.647611 22.660014 22.683147 22.711401 22.756051 41.512207 41.514680 41.523072 41.559496 29.114634 29.116713 29.116182 29.116615 15.957485 15.953855 15.954907 15.954373 15.954578 15.952271 15.952000 15.955532 15.955605 15.954005 15.954017 15.955653 15.958783 15.957647 2.479676 2.640690 2.619106 2.819094 1.560681 1.254004 1.169359 1.467049 1.688422 1.586700 1.560201 1.782922 1.627126 1.542336 1.620210 1.527048 1.590041 1.319630 1.611735 1.515302 1.509283 1.358950 1.369346 1.537927 1.529915 1.317220 1.627893 1.575073 2.096610 1.560888 1.681147 1.351107 1.523812 1.448203 1.393240 1.548737 1.558683 1.461525 1.626899 1.311633 1.158888 1.747725 1.477485 0.973885 1.298212 2.032652 2.378199 1.568714 2.383342 1.953631 1.620041 1.747680 1.849396 1.743574 1.962944 1.906274 1.284996 0.410143 0.231782 1.876622 1.118233 1.318944 1.123840 1.971531 1.213140 1.406469 1.121300 1.382943 1.267834 1.812219 1.417369 2.331293 1.743006 0.948617 1.223720 1.459018 1.400655 1.517579 1.298968 1.343931 1.408866 1.456410 1.362609 1.841945 1.769944 1.586098 1.304623 1.683375 1.839814 1.409947 1.354691 1.517567 1.967547 2.004643 1.675362 1.556314 1.692174 1.748169 2.144946 1.778781 1.590811 1.593841 1.446797 1.763615 1.458396 1.752518 2.020757 1.508771 2.162363 1.569094 2.018987 1.728700 1.759963 2.156574 2.190781 2.155784 1.175773 2.310272 2.430891 2.760759 1.980551 2.143826 1.929100 2.549655 2.467203 1.990972 1.881039 1.859416 3.406272 2.339690 2.194135 2.432717 2.611137 2.600017 2.271480 2.762462 2.246582 2.469938 2.344837 2.470871 2.561095 2.607616 2.775304 2.424525 2.818255 2.708483 2.758193 2.794981 2.799582 2.645210 2.954401 2.964881 2.869543 2.834893 2.956756 2.914203 2.485647 2.737389 2.742681 2.777202 2.647201 2.632661 3.058145 2.658464 2.927216 2.930794 2.785767 2.862047 2.840655 2.804439 2.896123 2.894826 5.152349 5.143340 5.319987 5.393339 3.511051 57.409739 57.406194 57.405133 57.398424 57.410637 57.402685 57.413268 57.396285 57.395175 57.374548 57.396970 57.397213 57.379701 57.381585 105.846554 105.844386 105.840009 105.839480 8.404467567152D+02 PT4696S 2018-03-22T15:04:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br O O O O C C C C C C C C C C C C C C H H H H H H H H H H H 0.115643 -0.286410 -0.120758 -0.129660 -0.152672 0.328037 0.227934 -0.487435 0.550325 -0.354030 -0.087669 0.082717 -0.727924 -0.367120 -0.357947 0.235105 -0.692631 -0.228249 -0.223713 0.250462 0.257207 0.215005 0.227408 0.287024 0.288453 0.227852 0.214546 0.214934 0.246604 0.246958 0.00000 -10.02422 -10.02393 -10.01462 -9.99468 -9.95491 -9.95421 -9.94329 -9.94287 -9.94122 -9.94030 -9.92576 -9.90593 -9.89167 -1.03805 -0.98384 -0.97880 -0.96691 -0.82440 -0.80033 -0.75297 -0.73975 -0.71880 -0.70833 -0.66710 -0.64350 -0.61061 -0.58993 -0.56386 -0.54474 -0.52609 -0.51291 -0.47756 -0.46305 -0.45097 -0.44464 -0.43522 -0.42707 -0.41338 -0.41234 -0.40492 -0.39499 -0.39182 -0.38244 -0.37988 -0.37513 -0.36658 -0.35204 -0.34423 -0.34013 -0.33487 -0.32356 -0.31098 -0.30941 -0.29779 -0.29371 -0.26750 -0.26505 -0.26086 -0.25788 -0.24147 -0.23952 -0.23472 -0.16433 -0.09503 -0.07714 -0.06479 -0.05937 -0.02582 0.01222 0.04228 0.04468 0.05162 0.06960 0.08242 0.08594 0.10394 0.10560 0.10978 0.11536 0.12112 0.13261 0.13897 0.14414 0.15306 0.15949 0.16628 0.17033 0.17462 0.18571 0.19001 0.19339 0.20700 0.21563 0.21749 0.23025 0.23716 0.24090 0.24969 0.25345 0.26840 0.27124 0.27616 0.28018 0.28324 0.28866 0.29734 0.30233 0.30862 0.31653 0.32243 0.33232 0.33721 0.33877 0.34488 0.34944 0.36105 0.36383 0.36625 0.38042 0.38497 0.38811 0.39238 0.39639 0.40791 0.41505 0.42729 0.43387 0.44900 0.45552 0.45786 0.47269 0.47540 0.48511 0.48868 0.49603 0.51409 0.52085 0.53070 0.54429 0.56281 0.57762 0.59798 0.60355 0.62579 0.63623 0.65104 0.67174 0.68708 0.72152 0.74108 0.75073 0.76127 0.77053 0.82133 0.83544 0.84688 0.85387 0.87504 0.89601 0.90846 0.91052 0.93019 0.93627 0.95181 0.95860 0.96963 0.98588 1.00341 1.01724 1.04043 1.04744 1.06771 1.08237 1.10185 1.11523 1.12339 1.12676 1.13021 1.17599 1.19990 1.22084 1.26865 1.29303 1.41064 1.44961 1.64733 1.67684 1.69594 1.77482 7.88915 22.22344 22.37793 22.42626 22.50767 22.53381 22.54733 22.56030 22.59571 22.62198 22.64761 22.66001 22.68315 22.71140 22.75605 41.51221 41.51468 41.52307 41.55950 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83393 -18.78930 -18.78833 -18.78409 -10.05369 -10.02422 -10.02393 -10.01462 -9.99468 -9.95491 -9.95421 -9.94329 -9.94287 -9.94122 -9.94030 -9.92576 -9.90593 -9.89167 -1.03805 -0.98384 -0.97880 -0.96691 -0.82440 -0.80033 -0.75297 -0.73975 -0.71880 -0.70833 -0.66710 -0.64350 -0.61061 -0.58993 -0.56386 -0.54474 -0.52609 -0.51291 -0.47756 -0.46305 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5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21578 0.79239 1.29655 1.00529 1.33878 0.42736 0.22299 0.52003 0.02846 0.01650 0.01817 1.13237 0.85928 0.94770 0.90972 0.99259 1.24940 1.18661 0.18711 0.42000 0.39844 1.13257 0.85909 0.98000 0.87395 1.25217 1.14326 0.95746 0.35368 0.27851 0.34223 1.13257 0.85907 0.98152 0.87273 1.26742 1.13688 0.94671 0.36913 0.25824 0.34230 1.13255 0.85910 0.98118 0.85508 1.25626 1.05532 1.06239 0.38557 0.36235 0.22282 1.17432 0.81375 0.75152 0.48382 0.89763 0.93094 0.78910 -0.18261 -0.21852 0.21970 1.17434 0.81376 0.75297 0.48784 0.92570 0.89825 0.78555 -0.08388 -0.23489 0.22146 1.17423 0.81418 0.72783 0.64535 0.84707 0.93786 0.90744 0.06396 0.20566 0.15553 1.17444 0.81380 0.77266 0.31569 0.77586 0.94452 0.80787 -0.02674 -0.26798 0.16622 1.17428 0.81433 0.72437 0.60756 0.85059 0.92762 0.88213 0.05259 0.19361 0.11788 1.17455 0.81366 0.78724 0.37844 0.91887 0.86845 0.70653 0.09802 0.14230 0.18491 1.17455 0.81372 0.78775 0.34550 0.89432 0.89115 0.70571 0.12266 0.01601 0.16695 1.17453 0.81375 0.73468 0.86510 0.89317 0.82476 0.80918 0.30284 0.00382 0.28509 1.17439 0.81398 0.75699 0.56198 0.93102 0.94675 0.72934 0.08189 0.15741 0.20739 1.17439 0.81398 0.75697 0.56267 0.91853 0.95961 0.72863 0.08283 0.15003 0.20739 1.17478 0.81381 0.81509 0.28113 0.86370 0.70560 0.82014 0.07701 0.13527 0.06728 1.17425 0.81438 0.72423 0.68835 0.87992 0.91697 0.90706 0.15679 0.21622 0.20546 1.17443 0.81412 0.75821 0.53929 0.91958 0.94162 0.73783 0.00995 0.09795 0.23139 1.17443 0.81412 0.75880 0.53846 0.94810 0.91309 0.73609 0.15259 -0.04800 0.23203 0.50242 0.23868 0.50525 0.24295 0.51261 0.27233 0.51201 0.26138 0.50968 0.20000 0.50899 0.19815 0.51064 0.26345 0.51040 0.27760 0.51061 0.27867 0.51421 0.24073 0.51416 0.24039 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br O O O O C C C C C C C C C C C C C C H H H H H H H H H H H 0.117693 -0.283197 -0.172915 -0.166593 -0.172619 0.340350 0.258901 -0.479100 0.523658 -0.344975 -0.072975 0.081681 -0.706915 -0.361148 -0.355034 0.246194 -0.683636 -0.224363 -0.219705 0.258898 0.251800 0.215063 0.226613 0.290328 0.292854 0.225911 0.212000 0.210722 0.245061 0.245450 0.00000 2.10668321e-01 1.03556266e+00 -3.18796950e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5355 2.6321 -0.8103 2.8056 -89.6380 -124.5001 -124.1152 12.2548 4.4920 -0.1770 23.1131 -11.7490 -11.3641 12.2548 4.4920 -0.1770 62.7093 158.5181 -17.7864 2.7550 83.8889 5.5789 16.7024 37.2028 0.6914 3.2901 -5827.7283 -2334.8556 -319.6849 192.7662 82.7942 284.3363 -87.5464 48.7593 -109.2047 -1473.1272 -1209.0902 -448.4878 -21.1858 28.3992 18.8362 0 -853.3018518 5.24E-9 2.822E-5 17.1840219,-8.7350837,-8.4489383,9.1111675,3.3396724,-0.1315955 C01 [X(C14H11Br1O4)] 0.2106683 1.0355627 -0.3187969 @ -0.000003604 -0.000023630 0.000002881 -0.000049590 0.000021503 0.000040619 0.000005488 -0.000023350 0.000000216 0.000007510 -0.000004803 0.000000992 0.000019371 0.000036323 0.000122509 0.000011198 -0.000013905 0.000003460 -0.000021785 0.000023524 -0.000003528 -0.000036785 -0.000001338 0.000002264 0.000020889 -0.000011452 0.000016495 0.000003742 0.000003894 0.000001826 -0.000014342 0.000053086 -0.000005198 0.000018192 -0.000024609 0.000010563 -0.000003602 0.000030366 -0.000003642 -0.000014234 0.000007021 -0.000005396 0.000004821 -0.000009129 0.000001477 0.000038039 -0.000075756 -0.000178110 -0.000005746 -0.000005110 -0.000000718 0.000009070 0.000014385 0.000000102 0.000009976 0.000010544 0.000001971 0.000002832 -0.000001896 0.000000753 0.000007799 -0.000000670 0.000006271 -0.000000349 -0.000002061 -0.000001050 -0.000001431 -0.000006656 -0.000003989 -0.000001208 0.000003137 -0.000003069 0.000002656 0.000007038 0.000002242 -0.000005225 -0.000005004 0.000000803 0.000000440 -0.000002110 -0.000006275 -0.000001459 -0.000011598 -0.000004687 -0.000004268 0.000008363 -0.000001873 0.000001606 0.000003893 0.000002090 312.0513999999998 AuxInfo=1/0/N:17,10,19,18,8,15,14,7,6,16,13,12,11,9,1,5,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:30BrOO1O1O1C3C3CC3CC3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;s6;;s2;s8;s3s6s9;s4s7;s1s9s12;s6;s7;s2s5s8;s10;s14;s15s18;s8;s8;s10;s10;s14;s15;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000279566 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H11BrO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.0513999999998 0 1 AuxInfo=1/0/N:17,10,19,18,8,15,14,7,6,16,13,12,11,9,1,5,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:30BrOO1O1O1C3C3CC3CC3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;s6;;s2;s8;s3s6s9;s4s7;s1s9s12;s6;s7;s2s5s8;s10;s14;s15s18;s8;s8;s10;s10;s14;s15;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20758.inp" -scrdir="/scratch/" chk=000279566-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000279566 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 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000194 0.000054 0.095436 0.028322 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.245924e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1302.8491290748 213 495 213 67 67 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.0513999999998 AuxInfo=1/0/N:17,10,19,18,8,15,14,7,6,16,13,12,11,9,1,5,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:30BrOO1O1O1C3C3CC3CC3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;s6;;s2;s8;s3s6s9;s4s7;s1s9s12;s6;s7;s2s5s8;s10;s14;s15s18;s8;s8;s10;s10;s14;s15;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.127732 0.000000 5.282007 2.755032 0.000000 3.106808 4.824792 5.493377 0.000000 4.654650 2.355183 3.042441 5.973154 0.000000 4.846280 3.801724 2.425015 3.701763 4.337012 0.000000 4.318007 4.291055 3.695222 2.418063 5.065084 1.422868 0.000000 5.147675 2.415230 3.817804 7.204124 2.485749 5.723913 6.505011 0.000000 2.887976 1.391771 2.400739 3.657419 2.813573 2.553088 2.901927 3.697748 0.000000 6.327761 3.798160 4.878150 8.424518 2.951275 6.852750 7.687560 1.542506 4.985329 0.000000 4.312825 2.461957 1.267782 4.229764 3.136112 1.487308 2.528402 4.249392 1.504910 5.424191 0.000000 2.930911 3.792931 4.228437 1.265933 4.912180 2.550614 1.500541 6.166117 2.510716 7.399429 2.964009 0.000000 1.928919 2.411856 3.649029 2.414612 3.829983 2.918078 2.550660 4.793903 1.374923 6.058695 2.519661 1.496136 0.000000 6.261485 4.966211 2.881156 4.875069 5.169750 1.415335 2.457924 6.587956 3.852040 7.598333 2.506058 3.842991 4.333199 0.000000 5.438944 5.705758 4.875650 2.850509 6.353606 2.454196 1.414729 7.901478 4.316220 9.051103 3.820848 2.509508 3.844566 2.832253 0.000000 4.233835 1.462163 2.896057 5.933461 1.235318 4.451750 5.167284 1.507659 2.456892 2.546675 3.046274 4.865516 3.575267 5.400598 6.548416 0.000000 7.443396 4.958616 6.015922 9.716088 4.469445 8.139558 9.010837 2.552056 6.242885 1.542460 6.673474 8.701605 7.315586 8.842482 10.390517 3.907013 0.000000 7.074812 6.224577 4.289813 5.097882 6.432134 2.447169 2.831842 7.965579 4.999722 8.970962 3.802781 4.332145 5.195380 1.410504 2.451265 6.729183 10.240829 0.000000 6.725306 6.533398 5.112296 4.261170 6.941945 2.827445 2.448084 8.541808 5.185237 9.621319 4.314661 3.810973 4.998566 2.449139 1.411247 7.220486 10.943449 1.416866 0.000000 5.689477 2.724476 3.481210 7.497009 3.096913 5.630934 6.556484 1.109164 3.888615 2.194949 4.152149 6.389028 5.105352 6.352543 7.925985 2.113865 2.793976 7.754863 8.447940 0.000000 4.749548 2.503506 4.504161 7.155371 3.232050 6.186582 6.791222 1.106474 3.894108 2.205259 4.737363 6.234106 4.775694 7.189875 8.205776 2.134053 2.823883 8.533963 8.980131 1.765575 0.000000 6.126630 4.039902 5.456648 8.365110 2.982405 7.173295 7.861960 2.175905 5.182434 1.106511 5.806389 7.437188 6.084561 8.015211 9.213333 2.802085 2.184549 9.339170 9.876138 3.102732 2.553082 0.000000 6.857273 4.157263 4.618220 8.626178 2.797771 6.664518 7.624247 2.173436 5.148289 1.105538 5.306763 7.534098 6.316488 7.237850 8.927863 2.760185 2.186405 8.596211 9.357061 2.552048 3.106574 1.769522 0.000000 6.849785 5.063132 2.545276 5.828000 5.050462 2.163070 3.439567 6.324534 4.178598 7.232901 2.687806 4.711520 4.940384 1.094484 3.926481 5.280222 8.399478 2.191218 3.451179 5.970623 7.039661 7.757061 6.767924 0.000000 5.465438 6.295645 5.822934 2.499111 7.049720 3.436047 2.161359 8.587702 4.918220 9.757259 4.687670 2.680983 4.163133 3.926353 1.094338 7.225160 11.106003 3.452896 2.192089 8.688121 8.791764 9.837534 9.707985 5.020391 0.000000 8.314732 5.902428 6.848734 10.585417 5.085297 8.970718 9.860937 3.515063 7.145049 2.194196 7.533562 9.576839 8.209143 9.618449 11.221360 4.730869 1.104600 11.004749 11.739071 3.813269 3.837002 2.524055 2.531256 9.135357 11.945050 0.000000 7.882450 5.167873 5.847341 9.988643 4.862160 8.118321 9.095988 2.823980 6.407888 2.200101 6.656552 8.912822 7.575995 8.706813 10.456238 4.217179 1.106231 10.116326 10.913329 2.611360 3.191340 3.111209 2.552082 8.169602 11.233082 1.785163 0.000000 7.241568 5.065227 6.530184 9.754479 4.969788 8.538695 9.291375 2.819515 6.428397 2.201472 7.058686 8.823015 7.374349 9.363601 10.696850 4.240105 1.106278 10.755276 11.359784 3.148648 2.640195 2.556290 3.113309 9.008833 11.339569 1.785219 1.787137 0.000000 8.155026 7.136816 4.956421 6.169744 7.195528 3.439468 3.926682 8.715877 5.976963 9.648500 4.679682 5.426935 6.262691 2.175245 3.442017 7.536465 10.880797 1.094846 2.180851 8.433165 9.354127 10.069191 9.183613 2.529831 4.359825 11.605918 10.690482 11.462342 0.000000 7.613050 7.610323 6.186294 4.918300 7.991305 3.922355 3.439295 9.634531 6.250862 10.701566 5.409559 4.683133 5.972175 3.440321 2.174689 8.303326 12.032061 2.180891 1.094912 9.540392 10.067193 10.939671 10.418631 4.358711 2.529070 12.817813 11.999548 12.453018 2.510780 0.000000 C14H11BrO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.0513999999998 AuxInfo=1/0/N:17,10,19,18,8,15,14,7,6,16,13,12,11,9,1,5,4,3,2/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:30BrOO1O1O1C3C3CC3CC3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;;;;;s6;;s2;s8;s3s6s9;s4s7;s1s9s12;s6;s7;s2s5s8;s10;s14;s15s18;s8;s8;s10;s10;s14;s15;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3856131 0.2019741 0.1371612 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= 9180 NPrTT= 47082 LenC2= 7965 LenP2D= 25902. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 1.77D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 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= 204 204 204 204 204 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -852.915296455677 -852.209790143771 0.705506311906 -852.783102888488 -0.573312744717 -851.501635955087 1.281466933401 -853.271485693031 -1.769849737944 -853.279566462042 -0.008080769011 -853.298373103336 -0.018806641294 -853.301543067903 -0.003169964567 -853.301838415853 -0.000295347951 -853.301868839769 -0.000030423916 -853.301874970487 -0.000006130718 -853.301875547855 -0.000000577368 -853.301875608026 -0.000000060171 -853.301875617141 -0.000000009115 -853.301875618417 -0.000000001276 -853.301875618570 -0.000000000153 -853.301875618569 0.000000000001 -853.301875618598 -0.000000000029 -853.301875619 18 8.404467976626e+02 -4.592494564721e+03 1.595896762365e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=264783922. IVT= 157621 IEndB= 157621 NGot= 402653184 MDV= 142769328 LenX= 142769328 LenY= 142723518 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652667 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=264635496. 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 91 vectors produced by pass 0 Test12= 1.05D-14 1.08D-09 XBig12= 8.61D+02 1.32D+01. AX will form 91 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.05D-14 1.08D-09 XBig12= 3.42D+02 2.77D+00. 90 vectors produced by pass 2 Test12= 1.05D-14 1.08D-09 XBig12= 1.46D+00 2.46D-01. 90 vectors produced by pass 3 Test12= 1.05D-14 1.08D-09 XBig12= 1.26D-03 3.57D-03. 74 vectors produced by pass 4 Test12= 1.05D-14 1.08D-09 XBig12= 2.91D-07 5.10D-05. 18 vectors produced by pass 5 Test12= 1.05D-14 1.08D-09 XBig12= 3.76D-11 4.59D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.08D-09 XBig12= 6.38D-15 6.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 456 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.028 6.553 228.119 -11.409 4.553 92.054 465.683 -79.064 575.802 -47.313 28.545 170.139 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1925.200S 2018-03-22T15:12:54.000+01:00 -18.83393 -18.78931 -18.78832 -18.78409 -10.05368 -10.02421 -10.02393 -10.01461 -9.99467 -9.95491 -9.95421 -9.94329 -9.94287 -9.94122 -9.94030 -9.92575 -9.90592 -9.89167 -1.03805 -0.98383 -0.97880 -0.96690 -0.82441 -0.80032 -0.75297 -0.73975 -0.71880 -0.70833 -0.66710 -0.64350 -0.61061 -0.58993 -0.56386 -0.54474 -0.52609 -0.51291 -0.47756 -0.46304 -0.45097 -0.44464 -0.43521 -0.42707 -0.41337 -0.41233 -0.40492 -0.39498 -0.39182 -0.38244 -0.37988 -0.37513 -0.36657 -0.35204 -0.34422 -0.34013 -0.33487 -0.32355 -0.31098 -0.30941 -0.29778 -0.29371 -0.26749 -0.26504 -0.26086 -0.25788 -0.24147 -0.23951 -0.23472 -0.16433 -0.09503 -0.07713 -0.06478 -0.05936 -0.02582 0.01223 0.04229 0.04473 0.05169 0.06961 0.08242 0.08594 0.10395 0.10560 0.10978 0.11537 0.12114 0.13261 0.13898 0.14415 0.15306 0.15949 0.16629 0.17033 0.17463 0.18572 0.19002 0.19340 0.20699 0.21563 0.21747 0.23026 0.23724 0.24090 0.24970 0.25347 0.26840 0.27124 0.27619 0.28019 0.28327 0.28866 0.29734 0.30234 0.30863 0.31651 0.32242 0.33234 0.33721 0.33876 0.34490 0.34943 0.36107 0.36385 0.36626 0.38042 0.38497 0.38812 0.39239 0.39637 0.40793 0.41508 0.42724 0.43388 0.44901 0.45554 0.45787 0.47269 0.47541 0.48510 0.48869 0.49603 0.51409 0.52086 0.53069 0.54430 0.56277 0.57761 0.59799 0.60356 0.62580 0.63624 0.65105 0.67173 0.68707 0.72152 0.74108 0.75070 0.76126 0.77054 0.82134 0.83545 0.84688 0.85388 0.87505 0.89600 0.90846 0.91052 0.93019 0.93628 0.95180 0.95861 0.96967 0.98589 1.00342 1.01725 1.04045 1.04745 1.06772 1.08238 1.10186 1.11524 1.12343 1.12677 1.13023 1.17600 1.19990 1.22085 1.26867 1.29305 1.41065 1.44963 1.64732 1.67686 1.69594 1.77482 7.88916 22.22344 22.37794 22.42627 22.50768 22.53382 22.54733 22.56031 22.59571 22.62199 22.64762 22.66002 22.68315 22.71141 22.75605 41.51221 41.51468 41.52308 41.55950 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br O O O O C C C C C C C C C C C C C C H H H H H H H H H H H 0.117784 -0.283206 -0.172901 -0.166589 -0.172641 0.340403 0.258817 -0.479048 0.523772 -0.344972 -0.073034 0.081704 -0.706991 -0.361133 -0.355036 0.246193 -0.683586 -0.224406 -0.219719 0.258876 0.251783 0.215044 0.226603 0.290321 0.292856 0.225898 0.211986 0.210703 0.245078 0.245443 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O O O O C C C C C C C C C C C C C C 0.117784 -0.283206 -0.172901 -0.166589 -0.172641 0.340403 0.258817 0.031611 0.523772 0.096674 -0.073034 0.081704 -0.706991 -0.070812 -0.062181 0.246193 -0.034999 0.020672 0.025724 0.00000 -1.58895980e-01 -1.00470446e+00 -4.28467587e-01 2.54028313e+02 6.55313798e+00 2.28119067e+02 -1.14093145e+01 4.55251915e+00 9.20537524e+01 -2.6262 -0.0007 -0.0001 0.0007 2.9735 7.9193 25.3097 37.9449 49.2678 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1908 37.9035 49.2576 54.1502 62.1181 95.0589 105.6699 126.5121 141.7839 163.2404 188.0078 224.9989 228.4419 246.7251 280.4155 292.4939 339.6130 347.0609 368.4435 417.1377 427.9968 445.2456 482.2868 510.5190 524.5520 569.4181 642.6394 647.6991 695.3276 701.4774 730.5784 737.8062 777.1101 804.5420 809.5728 846.8647 859.1161 866.3113 897.8721 933.3729 970.8253 996.5100 1014.9350 1018.3151 1034.4402 1059.4615 1080.1336 1101.0824 1114.2065 1118.3902 1170.7458 1176.8155 1220.7692 1237.5795 1275.4414 1284.3819 1290.5994 1296.3599 1362.7744 1395.2653 1402.1598 1434.3336 1440.1746 1471.6877 1474.0066 1478.7810 1486.1734 1544.5699 1556.6216 1574.0640 1600.5862 1607.0041 1709.5343 2976.6685 2987.6300 3003.5584 3035.5157 3054.5003 3079.6293 3080.5163 3141.4331 3154.8851 3164.9027 3175.0413 4.9014 5.3436 5.7576 2.0359 6.4705 2.9844 5.4079 6.3458 7.9327 7.3950 6.4709 1.0918 13.9048 5.6873 6.8841 7.5224 6.5949 4.2965 10.7695 4.8049 4.2223 9.6210 8.5750 3.3179 5.0420 8.6237 6.8633 7.1767 6.1202 5.0289 2.4112 1.3068 7.3483 2.9103 2.8743 4.4535 3.4525 1.5208 2.0086 1.7436 8.8979 1.3997 1.3708 3.0455 2.2826 2.9039 3.2786 1.5509 2.7800 2.2658 1.9282 1.4753 1.3267 2.3739 3.0505 1.2149 2.2553 1.4556 1.6641 1.2123 10.1525 1.0817 2.4363 2.6632 1.0525 1.0428 1.0798 10.4059 10.4410 10.8972 8.7946 6.8057 11.0911 1.0363 1.0629 1.0609 1.0968 1.1000 1.1021 1.0988 1.0865 1.0903 1.0949 1.1006 0.0018 0.0045 0.0082 0.0035 0.0147 0.0159 0.0356 0.0598 0.0940 0.1161 0.1348 0.0326 0.4275 0.2040 0.3189 0.3792 0.4482 0.3049 0.8614 0.4926 0.4557 1.1238 1.1751 0.5095 0.8174 1.6474 1.6700 1.7739 1.7434 1.4580 0.7583 0.4191 2.6146 1.1099 1.1099 1.8818 1.5014 0.6725 0.9540 0.8950 4.9410 0.8189 0.8319 1.8607 1.4391 1.9205 2.2537 1.1079 2.0334 1.6698 1.5572 1.2038 1.1649 2.1422 2.9237 1.1808 2.2133 1.4413 1.8209 1.3905 11.7603 1.3111 2.9773 3.3985 1.3473 1.3436 1.4052 14.6267 14.9059 15.9077 13.2746 10.3552 19.0977 5.4097 5.5898 5.6387 5.9542 6.0467 6.1583 6.1437 6.3173 6.3939 6.4618 6.5373 0.7577 2.0193 2.8666 0.9024 0.2886 2.9680 0.5715 0.3196 0.1752 0.9630 0.9095 0.0967 0.7968 5.2359 9.6224 1.3296 2.2046 0.3777 15.5299 0.3747 1.1479 6.8545 5.8955 6.7251 10.0532 6.6464 18.1487 9.5900 2.1069 20.8511 46.2511 13.0821 95.0191 79.2880 107.7274 7.6201 15.1380 14.2987 75.5515 0.7780 244.5994 3.3126 0.7430 427.6904 24.4688 42.7296 2.5865 5.1555 46.7175 77.7602 119.6625 59.9679 0.1858 60.2983 149.5888 19.0550 118.2227 50.4010 31.7075 8.0374 0.0171 35.6122 3.0764 3.3446 4.8179 13.4009 16.0852 5.1528 265.9676 192.4561 38.7758 3.7909 150.8263 37.0150 8.7145 21.3704 0.5479 0.4165 62.9825 44.6086 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