Gaussian 09 GINC-KIMIK2106 CBGUSER 000154459 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.0858999999998 0 1 AuxInfo=1/0/N:18,17,15,14,13,11,10,12,9,16,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s3;s4;s7;s8s9;s5;s6;s10s11;s1s8;s13;s14s17;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12768.inp" -scrdir="/scratch/" chk=000154459.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000154459 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 79 12 12 12 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 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 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 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 (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 R32 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 16 3 4 7 5 9 6 10 6 13 14 8 11 12 16 12 19 15 20 15 21 22 17 23 18 24 25 26 27 18 28 29 1.9444 1.388 1.3879 1.3931 1.4564 1.3824 1.4564 1.3823 1.4248 1.3818 1.3818 1.4086 1.4086 1.4118 1.4944 1.4063 1.0849 1.4063 1.0849 1.4118 1.086 1.0883 1.3979 1.0843 1.3978 1.0843 1.0875 1.0948 1.0925 1.4084 1.0872 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 8 7 7 12 3 3 12 4 4 15 7 7 15 8 8 9 5 5 17 6 6 18 10 10 11 1 1 1 8 8 26 13 13 18 14 14 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 4 7 7 5 9 9 6 10 10 6 13 13 5 14 14 8 11 11 12 16 16 12 19 19 15 20 20 15 21 21 9 22 22 17 23 23 18 24 24 11 25 25 8 26 27 26 27 27 18 28 28 17 29 29 110.3465 124.8245 124.829 107.7796 119.1451 133.0753 107.7796 119.142 133.0784 107.0457 131.7974 121.1569 107.0486 131.798 121.1534 115.8352 115.8308 128.3341 120.2479 121.0666 118.6855 118.3861 121.5116 120.1022 118.3913 121.5136 120.095 120.2509 121.5325 118.2159 121.5612 120.0126 118.4261 117.6989 121.7987 120.5024 117.6978 121.7932 120.5091 121.5561 119.275 119.1689 109.4669 106.4597 108.0029 111.5873 113.6656 107.3454 121.1401 119.5455 119.3143 121.1529 119.5437 119.3034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 7 3 3 7 7 3 3 4 4 2 2 9 9 2 2 5 5 2 2 10 10 2 2 6 6 3 3 13 13 3 3 6 6 4 4 5 5 2 2 11 11 2 2 8 8 7 7 16 16 7 7 7 12 12 12 3 3 19 19 4 4 20 20 7 7 21 21 5 5 23 23 6 6 24 24 13 13 28 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 6 6 6 6 13 13 13 13 14 14 14 14 8 8 8 8 11 11 11 11 12 12 12 12 16 16 16 16 16 16 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 5 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 8385 NPrTT= 42882 LenC2= 7794 LenP2D= 26470. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 7.34D-05 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00678 0.01511 0.01722 0.01725 0.01879 0.01943 0.01950 0.01966 0.01974 0.01977 0.01987 0.02010 0.02031 0.02059 0.02068 0.02081 0.02104 0.02140 0.02168 0.02183 0.02225 0.02231 0.02242 0.02267 0.05490 0.07197 0.12741 0.15513 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16063 0.16850 0.21711 0.22000 0.22150 0.22496 0.22611 0.23540 0.24119 0.24493 0.24603 0.24967 0.24998 0.25125 0.32507 0.32635 0.34327 0.34672 0.34940 0.35001 0.35108 0.35140 0.35169 0.35297 0.35405 0.35433 0.35479 0.35583 0.37360 0.39084 0.41091 0.41446 0.42451 0.42695 0.42819 0.43171 0.44224 0.44928 0.45602 0.45750 0.46244 0.47734 0.47897 0.48100 0.51174 RFO step: Lambda=-1.63037315D-06. 1 2 3 0.00119315 0.00000156 0.00000000 0.00000155 0.00000083 0.00000083 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 R32 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 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 3.93234 2.71139 2.70869 2.67681 2.80040 2.64338 2.80453 2.64142 2.72794 2.65890 2.65762 2.74068 2.71847 2.66913 2.81789 2.70684 2.06947 2.71605 2.07014 2.65421 2.06959 2.07315 2.68037 2.07035 2.68108 2.07028 2.07094 2.07540 2.07646 2.67663 2.07020 2.07033 1.93704 2.17558 2.17057 1.85859 2.06269 2.36191 1.85682 2.06679 2.35957 1.88559 2.29591 2.10168 1.88673 2.29608 2.10037 2.03147 2.02656 2.22516 2.07319 2.12350 2.08624 2.06854 2.13102 2.08362 2.06792 2.13006 2.08520 2.09480 2.10275 2.08538 2.15483 2.06278 2.06558 2.07478 2.11228 2.09612 2.07510 2.11194 2.09615 2.13968 2.06736 2.07612 1.96111 1.79273 1.78609 1.97542 1.99410 1.93522 2.10668 2.08920 2.08730 2.10776 2.08860 2.08683 -0.00045 3.13976 3.14131 -0.00167 0.00100 -3.13731 -3.14075 0.00413 -0.00804 3.13107 3.13373 -0.01034 -0.00031 3.14120 -3.14016 0.00134 0.00517 -3.13957 -3.13832 0.00013 -0.00117 -3.14098 3.13632 -0.00349 0.00373 3.14013 -3.13339 0.00302 0.00091 3.14096 -3.14060 -0.00055 3.14159 -0.00066 -0.00010 3.14084 3.14036 -0.00062 0.00073 -3.14025 0.01400 -3.10290 -3.12479 0.04150 0.00877 -3.10851 -3.13562 0.03028 -0.01131 3.12845 3.10612 -0.03730 -1.43143 2.83079 0.59355 1.73504 -0.28592 -2.52317 0.00133 -3.13842 -3.13721 0.00623 -0.00501 3.13020 -3.14155 -0.00634 -0.00152 -3.13670 3.11600 -0.01918 0.00057 -3.14159 -3.14038 0.00065 -0.00026 -3.14152 3.14072 -0.00054 -0.00039 3.14087 -3.14142 -0.00016 0.00029 -0.00026 -0.00031 0.00011 -0.00005 0.00010 -0.00005 0.00015 0.00010 0.00003 0.00003 -0.00020 -0.00017 0.00021 -0.00007 -0.00001 0.00000 -0.00012 0.00000 0.00022 -0.00002 -0.00005 0.00001 -0.00003 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00006 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00009 0.00006 -0.00015 0.00010 0.00004 -0.00014 -0.00009 0.00007 0.00002 -0.00010 0.00009 0.00001 0.00002 0.00003 -0.00005 0.00004 0.00018 -0.00022 -0.00001 -0.00004 0.00005 0.00000 -0.00003 0.00004 -0.00001 0.00006 -0.00006 -0.00010 0.00006 0.00004 -0.00005 0.00004 0.00001 -0.00005 0.00005 0.00000 -0.00006 0.00009 -0.00003 -0.00007 0.00001 0.00001 0.00003 0.00011 -0.00010 0.00003 0.00004 -0.00007 0.00003 0.00004 -0.00007 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00169 -0.00060 -0.00069 -0.00028 -0.00033 0.00003 -0.00028 0.00009 -0.00001 0.00000 -0.00003 -0.00017 -0.00028 0.00055 -0.00006 -0.00006 -0.00005 -0.00019 -0.00005 0.00056 -0.00016 -0.00020 -0.00010 -0.00018 -0.00007 -0.00019 -0.00016 0.00004 -0.00004 0.00015 -0.00007 -0.00008 -0.00019 0.00008 0.00012 0.00031 0.00010 -0.00041 0.00032 0.00005 -0.00036 -0.00021 0.00005 0.00017 -0.00022 0.00012 0.00010 0.00008 0.00008 -0.00016 -0.00001 0.00066 -0.00066 0.00008 -0.00013 0.00005 0.00008 -0.00005 -0.00003 -0.00003 0.00018 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2.07032 1.93697 2.17561 2.17061 1.85896 2.06291 2.36132 1.85724 2.06691 2.35903 1.88526 2.29612 2.10181 1.88635 2.29639 2.10044 2.03147 2.02671 2.22500 2.07342 2.12451 2.08500 2.06852 2.13075 2.08392 2.06792 2.12981 2.08543 2.09474 2.10319 2.08502 2.15437 2.06311 2.06570 2.07450 2.11256 2.09613 2.07483 2.11227 2.09609 2.13944 2.06793 2.07580 1.96059 1.79200 1.78561 1.97588 1.99550 1.93473 2.10684 2.08959 2.08676 2.10795 2.08894 2.08630 -0.00108 3.13957 3.14073 -0.00181 0.00123 -3.13761 -3.14058 0.00377 -0.00763 3.13144 3.13421 -0.00992 0.00048 -3.14148 -3.13993 0.00130 0.00548 -3.14001 -3.13739 0.00030 -0.00089 -3.14115 3.13727 -0.00299 0.00387 3.14007 -3.13398 0.00222 0.00025 3.14069 -3.14102 -0.00058 -3.14116 -0.00051 0.00003 3.14068 3.14078 -0.00027 0.00066 -3.14039 0.01312 -3.10395 -3.12561 0.04050 0.00849 -3.10910 -3.13596 0.02964 -0.01017 3.12871 3.10747 -0.03684 -1.42908 2.83411 0.59588 1.73719 -0.28280 -2.52103 0.00048 -3.13839 -3.13732 0.00699 -0.00503 3.13035 -3.14137 -0.00599 -0.00143 -3.13678 3.11641 -0.01894 0.00044 3.14137 -3.14022 0.00071 -0.00019 -3.14146 3.14086 -0.00040 -0.00037 3.14090 -3.14129 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000306 0.000068 0.006625 0.001193 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.967557e-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 R27 R28 R29 R30 R31 R32 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 16 3 4 7 5 9 6 10 6 13 14 8 11 12 16 12 19 15 20 15 21 22 17 23 18 24 25 26 27 18 28 29 2.0809 1.4348 1.4334 1.4165 1.4819 1.3988 1.4841 1.3978 1.4436 1.407 1.4064 1.4503 1.4386 1.4124 1.4912 1.4324 1.0951 1.4373 1.0955 1.4045 1.0952 1.0971 1.4184 1.0956 1.4188 1.0955 1.0959 1.0983 1.0988 1.4164 1.0955 1.0956 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 2 2 8 7 7 12 3 3 12 4 4 15 7 7 15 8 8 9 5 5 17 6 6 18 10 10 11 1 1 1 8 8 26 13 13 18 14 14 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 4 7 7 5 9 9 6 10 10 6 13 13 5 14 14 8 11 11 12 16 16 12 19 19 15 20 20 15 21 21 9 22 22 17 23 23 18 24 24 11 25 25 8 26 27 26 27 27 18 28 28 17 29 29 110.984 124.6513 124.3648 106.4895 118.1832 135.3272 106.388 118.4184 135.1932 108.0366 131.5458 120.4176 108.1019 131.5558 120.3422 116.3945 116.1133 127.492 118.7851 121.6674 119.5326 118.5187 122.0987 119.3824 118.4829 122.0433 119.4732 120.0229 120.4788 119.4838 123.4625 118.1883 118.3491 118.8763 121.0246 120.0991 118.8944 121.0053 120.1003 122.5948 118.4511 118.9531 112.3631 102.7158 102.3352 113.1832 114.2533 110.8801 120.7039 119.7025 119.5937 120.7656 119.6681 119.5664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 4 4 7 7 3 3 7 7 3 3 4 4 2 2 9 9 2 2 5 5 2 2 10 10 2 2 6 6 3 3 13 13 3 3 6 6 4 4 5 5 2 2 11 11 2 2 8 8 7 7 16 16 7 7 7 12 12 12 3 3 19 19 4 4 20 20 7 7 21 21 5 5 23 23 6 6 24 24 13 13 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 6 6 6 6 13 13 13 13 14 14 14 14 8 8 8 8 11 11 11 11 12 12 12 12 16 16 16 16 16 16 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 5 9 5 9 6 10 6 10 8 11 8 11 6 13 6 13 12 19 12 19 5 14 5 14 15 20 15 20 4 14 4 14 17 23 17 23 18 24 18 24 12 16 12 16 15 21 15 21 9 22 9 22 1 26 27 1 26 27 8 22 8 22 11 25 11 25 10 25 10 25 18 28 18 28 17 29 17 29 14 29 14 -0.0255 179.895 179.9836 -0.0958 0.0572 -179.7545 -179.952 0.2363 -0.4606 179.3972 179.5497 -0.5925 -0.0176 -180.0226 -179.918 0.077 0.2961 -179.884 -179.8123 0.0076 -0.0669 -179.9649 179.6981 -0.1999 0.2138 179.9164 -179.5299 0.1728 0.0523 179.9639 -179.9433 -0.0318 -180.0002 -0.0376 -0.0057 179.9569 179.9294 -0.0356 0.0417 -179.9232 0.802 -177.783 -179.0371 2.3779 0.5025 -178.1045 -179.658 1.735 -0.6481 179.2467 177.9678 -2.1374 -82.0148 162.1925 34.0077 99.4104 -16.3822 -144.567 0.0763 -179.8183 -179.7486 0.3568 -0.2872 179.3472 -179.9977 -0.3633 -0.0871 -179.7197 178.5338 -1.0988 0.0326 180.0004 -179.9305 0.0373 -0.0151 -179.9961 179.9502 -0.0308 -0.0225 179.9585 -179.9904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.0858999999998 AuxInfo=1/0/N:18,17,15,14,13,11,10,12,9,16,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s3;s4;s7;s8s9;s5;s6;s10s11;s1s8;s13;s14s17;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.757494 0.000000 5.271517 1.387979 0.000000 5.869639 1.387913 2.278681 0.000000 6.627102 2.298301 1.456421 2.316858 0.000000 6.934318 2.298250 2.316814 1.456422 1.424757 0.000000 3.611633 1.393087 2.464867 2.464859 3.648408 3.648383 0.000000 2.819649 2.373838 2.802499 3.692139 4.228626 4.636136 1.408596 0.000000 4.787037 2.388819 1.382399 3.572744 2.604279 3.683522 2.857494 2.459521 0.000000 6.069860 2.388667 3.572673 1.382334 3.683507 2.604251 2.857420 4.257470 4.762978 0.000000 3.919857 2.373768 3.692119 2.802453 4.636134 4.228575 1.408581 2.535651 4.257526 2.459437 0.000000 3.584256 2.727071 2.395255 4.105399 3.817196 4.639162 2.445566 1.411784 1.406319 5.021419 3.789968 0.000000 7.727279 3.657543 2.590943 3.635610 1.381761 2.444649 4.969988 5.376810 3.321547 4.962724 6.012309 4.696988 0.000000 8.249736 3.657494 3.635559 2.590953 2.444611 1.381765 4.969977 6.012318 4.962721 3.321572 5.376781 5.998989 2.854486 0.000000 5.207045 2.727016 4.105415 2.395257 4.639210 3.817204 2.445575 3.789983 5.021508 1.406311 1.411768 4.878748 5.999040 4.697021 0.000000 1.944388 3.766547 4.295852 4.985313 5.722085 6.061605 2.527787 1.494361 3.808607 5.280206 3.058421 2.500316 6.862616 7.423712 4.466799 0.000000 8.926183 4.618010 3.796345 4.197842 2.378908 2.768763 5.998560 6.595007 4.688258 5.356147 6.860405 6.037775 1.397934 2.444299 6.582300 8.089347 0.000000 9.153852 4.617868 4.197690 3.796246 2.768619 2.378809 5.998432 6.860302 5.356031 4.688167 6.594860 6.582145 2.444235 1.397831 6.037694 8.330110 1.408438 0.000000 5.550785 3.385347 2.157768 4.436378 2.947419 4.252286 3.942295 3.437914 1.084943 5.708201 5.342189 2.164561 3.201834 5.392022 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5.317223 6.712245 9.134190 7.683881 2.510641 4.351918 8.733495 9.569621 9.700731 0.000000 10.489938 5.744717 5.374413 4.796798 3.916616 3.426251 7.133593 8.081719 6.559529 5.559632 7.655068 7.802211 3.450887 2.179886 6.976383 9.539077 2.176670 1.095572 6.714431 5.312477 8.747422 8.727926 4.351248 2.510480 7.687095 10.182937 9.865302 2.498011 0.000000 0.8226979 0.1658021 0.1448638 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= 200 200 200 200 200 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8385 NPrTT= 42882 LenC2= 7771 LenP2D= 26227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 9.33D-05 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 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= 199 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -666.685839513337 -666.769309056354 -0.083469543016 -666.884923653756 -0.115614597402 -666.693246355337 0.191677298419 -666.885569707843 -0.192323352506 -666.908355494966 -0.022785787123 -666.908391329322 -0.000035834356 -666.908418247704 -0.000026918382 -666.908419333139 -0.000001085435 -666.908419683083 -0.000000349944 -666.908419717335 -0.000000034252 -666.908419720000 -0.000000002666 -666.908419720231 -0.000000000231 -666.908419720238 -0.000000000007 -666.908419720236 0.000000000002 -666.908419720 15 6.558206765768e+02 -3.832144297216e+03 1.364881524531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218769378. IVT= 145077 IEndB= 145077 NGot= 2818572288 MDV= 2604047641 LenX= 2604047641 LenY= 2604005991 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.75131636e-01 7.93828567e-02 6.62627553e-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 35 6 6 6 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 0.018152037 0.001629021 -0.028774003 0.010956627 0.001963100 0.000488414 -0.009367134 -0.029467993 0.000016565 -0.016530678 0.026094924 -0.001913966 0.005557733 0.002011147 0.000348352 0.005347129 -0.000352240 0.000507505 -0.001867502 0.003610602 -0.000401428 0.019153129 -0.022091765 0.007204857 -0.006803848 -0.010388703 -0.000621293 -0.011728849 0.007065855 -0.001055782 0.002498119 0.024883464 -0.000087971 0.009478193 0.006998709 0.001878711 -0.002881113 -0.009654752 0.000149585 -0.005275777 0.008264959 -0.000667999 0.020723122 -0.003791169 0.001699601 -0.010101712 -0.004692329 0.024929328 -0.013593975 -0.000597548 -0.000983467 -0.013237359 -0.003764473 -0.000868902 -0.002269462 -0.006804470 0.000181754 -0.004414416 0.005875942 -0.000550285 0.006486237 0.000707816 -0.000193439 0.005480646 -0.002516350 0.000172584 0.001094123 -0.007312739 0.000278718 -0.001129443 0.007300552 -0.000347539 0.002445710 0.004887594 -0.000030099 0.001530107 -0.004109646 0.000024144 0.001175606 0.005949147 -0.000612983 -0.005071881 -0.003049760 -0.000291446 -0.005805368 0.001351106 -0.000479514 0.029467993 0.009293883 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -666.925543776400 -666.925593434225 -0.000049657825 -666.925585998779 0.000007435447 -666.925594845841 -0.000008847063 -666.925595099808 -0.000000253966 -666.925595113602 -0.000000013794 -666.925595116840 -0.000000003238 -666.925595117015 -0.000000000175 -666.925595117039 -0.000000000024 -666.925595117026 0.000000000013 -666.925595117 10 6.546005294502e+02 -3.789240689897e+03 1.344067375131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218769378. IVT= 145077 IEndB= 145077 NGot= 2818572288 MDV= 2604047641 LenX= 2604047641 LenY= 2604005991 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= 20706 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 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 -9.958379 -9.936561 -9.928758 -9.925591 -9.924958 -9.924448 -9.922350 -9.921979 -9.920845 -9.920612 -9.920223 -9.919306 -9.915054 -9.914353 -9.913776 -9.913256 -9.909723 -0.829574 -0.788300 -0.764941 -0.749156 -0.727461 -0.694490 -0.688325 -0.671832 -0.657905 -0.620039 -0.588449 -0.577930 -0.546853 -0.539483 -0.515027 -0.474894 -0.467794 -0.463047 -0.446218 -0.423208 -0.412793 -0.399641 -0.390533 -0.387152 -0.382619 -0.379495 -0.370934 -0.363669 -0.358646 -0.352092 -0.325333 -0.320876 -0.315141 -0.305523 -0.299487 -0.298716 -0.276577 -0.247605 -0.239087 -0.236902 -0.233408 -0.206159 -0.203804 -0.111818 -0.068722 -0.056513 -0.041622 -0.019058 0.015523 0.030502 0.042091 0.050920 0.060954 0.086654 0.094754 0.095644 0.112656 0.117160 0.120411 0.123613 0.126085 0.140813 0.143823 0.145441 0.154068 0.161794 0.172358 0.181817 0.191229 0.202061 0.204103 0.212702 0.219437 0.232916 0.237174 0.251849 0.257956 0.264976 0.268861 0.274146 0.284151 0.288129 0.290930 0.300119 0.302406 0.304347 0.317276 0.320004 0.322375 0.340984 0.346268 0.350122 0.358125 0.361672 0.365293 0.366375 0.372483 0.380509 0.386476 0.387660 0.389726 0.396746 0.405954 0.410281 0.411956 0.414874 0.422911 0.427270 0.431781 0.442583 0.447954 0.457405 0.459977 0.481649 0.492338 0.503732 0.506297 0.520823 0.525971 0.536200 0.569369 0.580678 0.581513 0.586689 0.595722 0.600954 0.609621 0.620951 0.633519 0.646108 0.656235 0.692621 0.714614 0.719883 0.734653 0.769088 0.806848 0.818008 0.867380 0.883494 0.911225 0.930510 0.944899 0.950452 0.960552 0.975780 0.989260 0.998882 1.006580 1.021330 1.084697 1.107361 1.119166 1.129956 1.134791 1.155652 1.171718 1.174572 1.199250 1.206604 1.212386 1.244602 1.264384 1.297233 1.325094 1.414023 1.440083 1.459922 6.344013 22.240294 22.445916 22.488392 22.540440 22.560917 22.579941 22.605951 22.612251 22.633285 22.661246 22.681717 22.721112 22.722517 22.739549 22.761392 22.800222 22.828465 15.957389 15.954803 15.952681 15.951643 15.955057 15.954859 15.952101 15.954717 15.952560 15.952438 15.955738 15.954853 15.954488 15.954482 15.956037 15.956299 15.948906 1.468609 1.457887 1.443928 1.367181 1.112676 1.533831 1.591270 1.475165 1.671174 1.497511 1.491968 1.490659 1.492097 1.465482 1.379921 1.468118 1.239721 1.183070 1.248173 1.182279 1.359491 1.299480 1.276694 1.323067 1.035405 1.366124 1.274465 1.311955 1.110333 1.215830 0.964148 1.472955 1.493299 1.008877 1.516114 1.507642 1.062358 1.101053 0.919212 0.763081 0.977532 1.240469 1.220905 1.348247 1.349342 1.377709 1.471213 1.468859 1.460543 1.364698 0.355089 0.616743 0.532817 1.163916 1.135408 1.083544 1.046851 1.100585 1.206140 1.810102 1.157872 1.375341 1.314980 1.376575 1.297304 1.273284 1.472901 1.467342 1.060755 1.374950 1.251591 1.352293 0.898450 1.332587 1.418815 1.238027 1.513736 1.319561 1.310101 1.497797 1.321911 1.267071 1.588047 1.435864 1.739471 1.653804 1.887955 1.697485 1.546213 1.609537 1.666909 1.610794 1.667781 1.493193 1.784018 1.971112 1.947941 1.702659 1.483673 1.692878 1.815400 1.925750 2.036530 1.596426 2.177558 1.667296 1.981934 1.963562 1.738934 1.735174 1.945796 1.779776 1.660791 1.283470 1.791951 1.603328 1.495763 1.591937 1.970131 2.109932 1.641859 2.017384 2.114619 1.933436 3.032607 1.707447 2.406972 2.845061 3.039152 2.379065 3.307974 2.737279 2.712559 2.433340 2.240204 2.079383 2.507008 2.435493 2.389366 2.599884 2.969356 2.935614 2.838938 2.881502 2.953082 2.998726 2.951963 2.904975 2.853496 2.829584 2.759441 2.703218 2.758405 2.673825 2.775893 2.704403 2.702046 2.774304 2.783195 2.702178 2.997934 2.999000 3.100385 2.720334 2.925379 2.876251 2.913454 2.877459 3.067656 57.409965 57.407818 57.409343 57.410969 57.404134 57.405100 57.403256 57.405980 57.401867 57.405630 57.400440 57.400893 57.392994 57.399443 57.395636 57.379785 57.384746 6.546005294502D+02 PT1251.300S Fri Sep 1 03:51:52 2017 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 Br C C C 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 0.019025 -0.497277 0.323185 0.302456 0.246079 0.244243 0.417054 0.402473 -0.459829 -0.440616 -0.417121 -0.369043 -0.443813 -0.446572 -0.241281 -0.953957 -0.248029 -0.248022 0.257320 0.257001 0.242209 0.238066 0.261760 0.261584 0.231188 0.304369 0.291372 0.233027 0.233149 0.00000 -9.92445 -9.92235 -9.92198 -9.92084 -9.92061 -9.92022 -9.91931 -9.91505 -9.91435 -9.91378 -9.91326 -9.90972 -0.82957 -0.78830 -0.76494 -0.74916 -0.72746 -0.69449 -0.68833 -0.67183 -0.65791 -0.62004 -0.58845 -0.57793 -0.54685 -0.53948 -0.51503 -0.47489 -0.46779 -0.46305 -0.44622 -0.42321 -0.41279 -0.39964 -0.39053 -0.38715 -0.38262 -0.37949 -0.37093 -0.36367 -0.35865 -0.35209 -0.32533 -0.32088 -0.31514 -0.30552 -0.29949 -0.29872 -0.27658 -0.24760 -0.23909 -0.23690 -0.23341 -0.20616 -0.20380 -0.11182 -0.06872 -0.05651 -0.04162 -0.01906 0.01552 0.03050 0.04209 0.05092 0.06095 0.08665 0.09475 0.09564 0.11266 0.11716 0.12041 0.12361 0.12609 0.14081 0.14382 0.14544 0.15407 0.16179 0.17236 0.18182 0.19123 0.20206 0.20410 0.21270 0.21944 0.23292 0.23717 0.25185 0.25796 0.26498 0.26886 0.27415 0.28415 0.28813 0.29093 0.30012 0.30241 0.30435 0.31728 0.32000 0.32238 0.34098 0.34627 0.35012 0.35812 0.36167 0.36529 0.36637 0.37248 0.38051 0.38648 0.38766 0.38973 0.39675 0.40595 0.41028 0.41196 0.41487 0.42291 0.42727 0.43178 0.44258 0.44795 0.45741 0.45998 0.48165 0.49234 0.50373 0.50630 0.52082 0.52597 0.53620 0.56937 0.58068 0.58151 0.58669 0.59572 0.60095 0.60962 0.62095 0.63352 0.64611 0.65623 0.69262 0.71461 0.71988 0.73465 0.76909 0.80685 0.81801 0.86738 0.88349 0.91122 0.93051 0.94490 0.95045 0.96055 0.97578 0.98926 0.99888 1.00658 1.02133 1.08470 1.10736 1.11917 1.12996 1.13479 1.15565 1.17172 1.17457 1.19925 1.20660 1.21239 1.24460 1.26438 1.29723 1.32509 1.41402 1.44008 1.45992 6.34401 22.24029 22.44592 22.48839 22.54044 22.56092 22.57994 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0.04360 -0.80279 -0.01247 -0.91457 2.29941 1.45783 -1.77257 -0.49612 0.57335 -0.23803 0.92491 0.33635 0.62311 -0.86349 1.00107 0.32663 -0.63903 -0.09778 0.07934 0.61063 0.19969 1.07009 -0.09339 0.43172 0.31652 0.48970 0.60861 -0.65148 -0.46022 -0.10608 0.11471 -0.26024 0.06849 0.26905 -0.33357 2.22463 1.05087 1.51012 -0.93865 0.09143 1.46371 -0.60539 1.33967 0.01069 -1.71441 -0.89797 -0.96765 -0.81221 0.94319 -2.40842 0.05702 -0.04327 -0.03326 -0.03097 0.06175 -0.00349 0.09044 0.02674 -0.02260 -0.03452 0.04966 -0.03086 -0.05497 0.06020 0.06467 0.02304 0.02567 0.03818 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 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 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 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 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21553 0.76932 1.26252 1.34774 1.03024 0.49772 0.55480 0.29037 0.02819 0.03479 0.02256 1.17426 0.81360 0.74547 0.50308 0.93213 0.91668 0.79159 0.00292 0.38926 0.23617 1.17435 0.81369 0.75700 0.42547 0.91149 0.93270 0.76386 -0.16940 -0.11021 0.20536 1.17433 0.81370 0.75508 0.42253 0.90439 0.93533 0.77292 -0.15711 -0.10454 0.20986 1.17434 0.81374 0.75146 0.45273 0.90697 0.91742 0.78405 -0.10355 -0.16862 0.22278 1.17435 0.81374 0.75209 0.45538 0.91969 0.90575 0.78011 -0.09392 -0.17620 0.22088 1.17432 0.81375 0.75259 0.47330 0.92533 0.91820 0.77395 -0.25868 -0.18436 0.19461 1.17437 0.81389 0.75453 0.39069 0.88651 0.91871 0.78239 -0.19826 -0.18922 0.21842 1.17437 0.81401 0.75016 0.57230 0.91189 0.94860 0.75413 0.12428 0.15639 0.23815 1.17438 0.81402 0.75113 0.57567 0.91914 0.94061 0.74964 0.16608 0.09698 0.23854 1.17438 0.81399 0.75213 0.57242 0.94539 0.90819 0.75507 0.17940 0.05337 0.24588 1.17441 0.81401 0.75523 0.54677 0.91938 0.92914 0.75084 0.13501 0.12156 0.24631 1.17436 0.81401 0.75032 0.56538 0.91548 0.94437 0.75774 0.05901 0.20852 0.24152 1.17436 0.81401 0.74999 0.56562 0.91603 0.94334 0.75962 0.03743 0.23022 0.24174 1.17442 0.81410 0.75600 0.51760 0.90621 0.94110 0.75091 -0.03308 0.15041 0.24663 1.17443 0.81407 0.72058 0.92283 0.87874 0.97595 0.74147 0.12986 0.35656 0.18406 1.17442 0.81414 0.75544 0.52394 0.92451 0.91973 0.75646 0.08285 0.03954 0.24658 1.17442 0.81414 0.75592 0.52403 0.93336 0.91174 0.75405 0.13223 -0.00988 0.24670 0.51536 0.23209 0.51560 0.23244 0.51522 0.23768 0.51509 0.25603 0.51629 0.23107 0.51625 0.23120 0.51542 0.25943 0.51167 0.19267 0.51076 0.20252 0.51566 0.25510 0.51568 0.25517 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 Br C C C 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 -0.053775 -0.505151 0.295693 0.273497 0.248666 0.248138 0.416980 0.447961 -0.444277 -0.426188 -0.400213 -0.392651 -0.430709 -0.432357 -0.224311 -0.898570 -0.237612 -0.236714 0.252557 0.251959 0.247093 0.228881 0.252645 0.252545 0.225151 0.295659 0.286717 0.229241 0.229148 0.00000 -8.28300420e-01 -5.30609405e-03 7.53626442e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1053 -0.0135 1.9155 2.8464 -112.5507 -95.9044 -120.8569 0.1889 10.7370 -2.0529 -2.7801 13.8662 -11.0862 0.1889 10.7370 -2.0529 -266.0703 12.2713 34.4214 -54.9611 6.7079 52.0460 -43.8686 3.1559 14.7938 -5.1723 -6178.6477 -1362.7633 -331.6092 76.4934 407.6169 43.4661 -14.4586 158.6828 1.4889 -1170.3851 -1119.3785 -353.0753 -31.5303 79.7798 10.2684 0 -666.9255951 4.157E-9 1.555E-4 -2.0669082,10.3092096,-8.2423014,0.14043,7.9826983,-1.5262992 C01 [X(C17H11Br1)] -0.8283004 -0.0053061 0.7536264 @ 0.000116008 0.000040078 -0.000261557 -0.000407965 -0.000024612 -0.000026008 0.000080829 0.000511813 -0.000034320 0.000227754 -0.000562015 -0.000009525 0.000058753 -0.000218095 0.000047782 -0.000012477 0.000237288 -0.000016220 0.000160051 -0.000004147 0.000018962 -0.000047928 0.000581443 -0.000077973 0.000056126 -0.000104417 -0.000053296 0.000142426 0.000166988 0.000043989 0.000156588 -0.000410683 0.000028809 0.000078529 -0.000323753 0.000090010 0.000011616 -0.000082393 0.000016589 -0.000014964 0.000070919 -0.000003658 -0.000302559 0.000250565 -0.000037939 -0.000279832 -0.000114382 0.000197982 0.000038664 -0.000087614 0.000005327 0.000013861 0.000084092 0.000000673 -0.000033364 0.000016560 0.000002107 -0.000028142 -0.000023728 -0.000010562 -0.000034528 0.000057384 0.000015263 -0.000034766 0.000042327 -0.000003529 -0.000018939 0.000028402 -0.000006553 -0.000020018 -0.000041514 0.000002989 0.000040758 -0.000048173 0.000010883 0.000035378 0.000030771 0.000026554 0.000071892 -0.000057509 0.000040060 -0.000032531 0.000038910 -0.000008243 -0.000021220 -0.000054504 0.000001404 284.0858999999998 AuxInfo=1/0/N:18,17,15,14,13,11,10,12,9,16,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s3;s4;s7;s8s9;s5;s6;s10s11;s1s8;s13;s14s17;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000154459 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C17H11Br)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.0858999999998 0 1 AuxInfo=1/0/N:18,17,15,14,13,11,10,12,9,16,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s3;s4;s7;s8s9;s5;s6;s10s11;s1s8;s13;s14s17;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29738.inp" -scrdir="/scratch/" chk=000154459-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 000154459 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 79 12 12 12 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 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 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 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 (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| 0.000603 0.000161 0.022603 0.006387 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.450521e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1123.6472253821 203 471 203 60 60 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 29 29 29 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 0 284.0858999999998 AuxInfo=1/0/N:18,17,15,14,13,11,10,12,9,16,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s3;s4;s7;s8s9;s5;s6;s10s11;s1s8;s13;s14s17;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.935641 0.000000 5.544776 1.434804 0.000000 6.039209 1.433377 2.363517 0.000000 6.909326 2.337036 1.481907 2.370171 0.000000 7.158662 2.336123 2.367409 1.484091 1.443562 0.000000 3.719504 1.416506 2.525139 2.520556 3.710593 3.708813 0.000000 2.985789 2.436474 2.879508 3.794803 4.324294 4.736329 1.450306 0.000000 5.088175 2.431286 1.398814 3.662941 2.664763 3.754806 2.901642 2.505568 0.000000 6.140335 2.432151 3.663922 1.397779 3.756037 2.664559 2.898777 4.342299 4.851038 0.000000 3.900240 2.422749 3.784404 2.860852 4.722687 4.307838 1.438551 2.590853 4.332555 2.492676 0.000000 3.855137 2.760367 2.433458 4.186035 3.889726 4.713408 2.463972 1.412441 1.432397 5.088381 3.833640 0.000000 8.071595 3.723555 2.634676 3.705994 1.407031 2.473931 5.060979 5.501558 3.410530 5.053932 6.125415 4.805433 0.000000 8.491942 3.721996 3.702158 2.636168 2.472411 1.406352 5.058175 6.138274 5.052037 3.409368 5.484544 6.095950 2.866378 0.000000 5.173547 2.765367 4.192324 2.436327 4.719773 3.894563 2.462536 3.840130 5.091903 1.437271 1.404545 4.916659 6.103042 4.809338 0.000000 2.080906 3.825557 4.368959 5.081804 5.813907 6.158010 2.568593 1.491163 3.851969 5.359445 3.111747 2.508965 6.984304 7.547177 4.512169 0.000000 9.274781 4.709234 3.870707 4.284315 2.432922 2.822877 6.113589 6.744538 4.799751 5.469297 6.996259 6.167288 1.418389 2.464750 6.713573 8.235061 0.000000 9.458090 4.708233 4.280384 3.872886 2.821130 2.432888 6.112089 7.010452 5.467941 4.799150 6.728026 6.706940 2.463670 1.418764 6.171850 8.476601 1.416411 0.000000 5.872814 3.445817 2.187228 4.549881 3.036717 4.352056 3.995954 3.478812 1.095118 5.820009 5.427659 2.188677 3.325105 5.509126 6.159184 4.697369 4.739978 5.656693 0.000000 7.135648 3.445921 4.548887 2.186012 4.350764 3.034203 3.993526 5.437762 5.818879 1.095469 3.469227 6.155145 5.508127 3.321144 2.194344 6.430983 5.654873 4.736298 6.733870 0.000000 3.395910 3.429241 4.710540 3.955213 5.759193 5.401368 2.206143 2.884380 5.044937 3.474155 1.095179 4.272814 7.152318 6.574573 2.164792 2.841910 8.069723 7.822813 6.125219 4.354005 0.000000 3.912001 3.857421 3.418594 5.282232 4.816693 5.753767 3.452592 2.159271 2.178917 6.169607 4.737135 1.097064 5.566441 7.116995 5.914119 2.686415 6.968700 7.633895 2.490668 7.242698 5.007584 0.000000 8.186036 4.276732 2.959428 4.552985 2.183814 3.474557 5.484409 5.648380 3.277130 5.939597 6.695789 4.708080 1.095581 3.961913 6.862467 7.082297 2.184202 3.454272 2.843620 6.490245 7.660381 5.285010 0.000000 8.905496 4.274960 4.549425 2.960134 3.473198 2.182969 5.480539 6.707393 5.937528 3.275134 5.631555 6.855316 3.961872 1.095546 4.710886 8.037505 3.455071 2.184523 6.490953 2.838710 6.685745 7.914438 5.057369 0.000000 5.650865 3.861232 5.287273 3.420661 5.758923 4.820702 3.450760 4.741060 6.172024 2.183462 2.159627 5.913742 7.122923 5.569982 1.095893 5.183982 7.639581 6.972690 7.245503 2.498379 2.474155 6.868956 7.920356 5.287910 0.000000 2.557815 4.593601 4.871886 5.932394 6.348703 6.878171 3.482037 2.172359 4.071206 6.336935 4.169034 2.647991 7.394044 8.281168 5.559619 1.098253 8.715984 9.101353 4.721526 7.419269 3.903447 2.377413 7.339626 8.855332 6.248973 0.000000 2.552352 4.154327 4.937473 5.236457 6.308362 6.454316 2.790745 2.185651 4.628937 5.266785 2.869352 3.388690 7.557204 7.798120 4.228863 1.098815 8.731784 8.835545 5.540054 6.282682 2.330256 3.665021 7.759831 8.170309 4.731527 1.809359 0.000000 10.196957 5.745946 4.795107 5.378307 3.426600 3.918287 7.135622 7.672007 5.561047 6.560733 8.067757 6.972679 2.179865 3.451895 7.808794 9.158072 1.095504 2.176910 5.317223 6.712245 9.134190 7.683881 2.510640 4.351918 8.733494 9.569620 9.700731 0.000000 10.489938 5.744717 5.374413 4.796799 3.916616 3.426252 7.133593 8.081719 6.559529 5.559632 7.655068 7.802211 3.450887 2.179887 6.976384 9.539077 2.176670 1.095572 6.714430 5.312477 8.747423 8.727927 4.351248 2.510480 7.687095 10.182937 9.865303 2.498011 0.000000 C17H11Br 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 0 284.0858999999998 AuxInfo=1/0/N:18,17,15,14,13,11,10,12,9,16,8,7,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:29BrC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s7;s3;s4;s7;s8s9;s5;s6;s10s11;s1s8;s13;s14s17;s9;s10;s11;s12;s13;s14;s15;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8226979 0.1658022 0.1448638 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= 8385 NPrTT= 42882 LenC2= 7771 LenP2D= 26227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 9.33D-05 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 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= 199 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -666.733935992125 -666.804247529906 -0.070311537781 -666.911555533818 -0.107308003913 -666.910921058746 0.000634475073 -666.920921189004 -0.010000130259 -666.925476266336 -0.004555077332 -666.925551080210 -0.000074813874 -666.925567745016 -0.000016664807 -666.925569503949 -0.000001758933 -666.925569626195 -0.000000122246 -666.925569660444 -0.000000034249 -666.925569662780 -0.000000002336 -666.925569662870 -0.000000000090 -666.925569662837 0.000000000033 -666.925569662861 -0.000000000024 -666.925569663 15 6.546005040812e+02 -3.789240591693e+03 1.344067292566e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=218769304. IVT= 145003 IEndB= 145003 NGot= 939524096 MDV= 724999523 LenX= 724999523 LenY= 724957873 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523599 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=218633150. 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 89 vectors produced by pass 0 Test12= 9.53D-15 1.11D-09 XBig12= 1.33D+03 2.78D+01. AX will form 89 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.53D-15 1.11D-09 XBig12= 2.49D+02 3.73D+00. 87 vectors produced by pass 2 Test12= 9.53D-15 1.11D-09 XBig12= 1.59D+00 1.21D-01. 87 vectors produced by pass 3 Test12= 9.53D-15 1.11D-09 XBig12= 9.67D-04 3.02D-03. 69 vectors produced by pass 4 Test12= 9.53D-15 1.11D-09 XBig12= 1.87D-07 3.24D-05. 14 vectors produced by pass 5 Test12= 9.53D-15 1.11D-09 XBig12= 2.09D-11 3.19D-07. 2 vectors produced by pass 6 Test12= 9.53D-15 1.11D-09 XBig12= 5.98D-15 8.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 435 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.726 11.506 217.720 13.900 -5.505 97.570 725.535 34.857 519.670 46.225 -20.258 168.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2154.900S Fri Sep 1 04:01:08 2017 -9.95839 -9.93657 -9.92876 -9.92559 -9.92496 -9.92445 -9.92235 -9.92198 -9.92084 -9.92061 -9.92022 -9.91931 -9.91505 -9.91435 -9.91378 -9.91325 -9.90972 -0.82957 -0.78830 -0.76494 -0.74916 -0.72747 -0.69449 -0.68833 -0.67183 -0.65791 -0.62004 -0.58845 -0.57793 -0.54685 -0.53948 -0.51503 -0.47489 -0.46780 -0.46305 -0.44622 -0.42321 -0.41279 -0.39964 -0.39053 -0.38715 -0.38262 -0.37950 -0.37094 -0.36367 -0.35865 -0.35210 -0.32533 -0.32088 -0.31514 -0.30552 -0.29949 -0.29872 -0.27658 -0.24761 -0.23909 -0.23691 -0.23341 -0.20616 -0.20381 -0.11182 -0.06872 -0.05652 -0.04162 -0.01906 0.01553 0.03050 0.04207 0.05087 0.06094 0.08666 0.09475 0.09564 0.11266 0.11716 0.12041 0.12361 0.12608 0.14081 0.14382 0.14543 0.15406 0.16179 0.17235 0.18182 0.19122 0.20206 0.20411 0.21270 0.21945 0.23292 0.23725 0.25187 0.25795 0.26501 0.26886 0.27417 0.28420 0.28811 0.29094 0.30013 0.30240 0.30435 0.31728 0.31999 0.32236 0.34098 0.34626 0.35012 0.35814 0.36166 0.36530 0.36637 0.37249 0.38049 0.38647 0.38766 0.38972 0.39674 0.40596 0.41027 0.41195 0.41487 0.42292 0.42724 0.43181 0.44261 0.44798 0.45741 0.45998 0.48166 0.49235 0.50377 0.50634 0.52083 0.52597 0.53619 0.56935 0.58066 0.58148 0.58668 0.59571 0.60093 0.60963 0.62095 0.63350 0.64612 0.65623 0.69260 0.71461 0.71988 0.73466 0.76911 0.80684 0.81798 0.86739 0.88348 0.91123 0.93051 0.94490 0.95046 0.96058 0.97579 0.98928 0.99890 1.00661 1.02135 1.08468 1.10736 1.11917 1.12994 1.13487 1.15566 1.17169 1.17458 1.19923 1.20660 1.21237 1.24464 1.26440 1.29725 1.32509 1.41401 1.44009 1.45992 6.34397 22.24029 22.44592 22.48839 22.54044 22.56091 22.57994 22.60595 22.61225 22.63328 22.66125 22.68172 22.72111 22.72252 22.73955 22.76139 22.80022 22.82847 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 Br C C C 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 -0.053809 -0.505231 0.295960 0.273169 0.248853 0.248068 0.417046 0.447897 -0.444295 -0.426117 -0.400207 -0.392548 -0.430767 -0.432380 -0.224341 -0.898531 -0.237626 -0.236688 0.252560 0.251942 0.247063 0.228858 0.252659 0.252539 0.225158 0.295670 0.286720 0.229248 0.229131 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 Br C C C C C C C C C C C C C C C C C -0.053809 -0.505231 0.295960 0.273169 0.248853 0.248068 0.417046 0.447897 -0.191735 -0.174175 -0.153144 -0.163690 -0.178108 -0.179841 0.000817 -0.316141 -0.008379 -0.007557 0.00000 -9.00686441e-01 -2.89499475e-02 6.65249382e-01 3.52725561e+02 1.15056521e+01 2.17720325e+02 1.39002531e+01 -5.50528667e+00 9.75703952e+01 -6.5689 -3.4391 -0.0006 -0.0006 -0.0002 5.1413 36.7935 42.6434 101.2524 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 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 36.7537 42.5733 101.2513 119.3817 160.6255 184.4166 191.6845 276.1321 280.7990 330.0080 360.9602 431.2028 437.3544 454.0838 462.6542 516.3984 536.8444 544.0137 553.5334 581.6530 589.1685 647.0661 657.4301 690.0734 718.2193 755.4066 772.1460 784.3041 794.7465 833.4758 847.7945 856.5144 874.2056 890.0228 923.3103 929.0802 953.9630 963.7986 984.8245 986.7959 1009.6424 1020.9840 1048.5863 1081.9316 1087.1812 1123.0392 1156.7132 1169.7011 1176.9333 1202.9233 1209.5152 1233.0348 1250.9698 1287.1670 1295.1392 1346.7288 1383.6970 1399.8834 1410.9536 1436.9901 1443.4093 1463.1096 1468.4667 1477.6932 1496.1251 1581.9396 1609.7477 1614.7238 1617.8867 1622.5710 3071.4899 3123.6126 3125.0133 3129.2658 3132.9189 3143.3287 3144.9547 3149.1652 3153.8692 3161.1539 3163.7727 8.0534 8.3364 7.9432 4.0920 4.6800 4.3685 4.1606 4.1540 3.0665 4.8999 5.4466 4.4888 3.5266 6.0644 3.1397 4.2342 4.3919 5.6321 6.1508 4.6156 5.5149 3.1112 6.2741 3.8047 5.3353 1.4221 1.9183 5.1263 2.0131 4.5866 3.9128 1.5205 1.5556 1.5414 1.4750 5.0179 1.4436 1.4561 1.3739 1.3424 4.1587 2.2251 1.8550 2.7474 1.7908 1.3018 1.7180 1.2191 1.2613 1.1530 1.6823 2.2312 2.0210 2.1208 1.6338 2.8299 3.3031 4.1433 2.6048 3.0154 3.0446 1.1995 4.3027 3.9142 4.1194 6.4164 7.1841 8.2064 7.5647 7.1935 1.0575 1.0881 1.0856 1.0863 1.0898 1.0922 1.0945 1.0957 1.1101 1.0984 1.1002 0.0064 0.0089 0.0480 0.0344 0.0711 0.0875 0.0901 0.1866 0.1425 0.3144 0.4181 0.4917 0.3974 0.7367 0.3960 0.6653 0.7458 0.9821 1.1104 0.9200 1.1279 0.7675 1.5977 1.0675 1.6215 0.4781 0.6738 1.8579 0.7492 1.8773 1.6570 0.6572 0.7004 0.7194 0.7409 2.5520 0.7740 0.7969 0.7851 0.7702 2.4977 1.3666 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