Gaussian 09 GINC-KIMIK2035 CBGUSER 000237133 EM64L-G09RevD.01 10-Jan-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 252.04249999999985 0 1 AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,10,12,15,14,1,2/CRV:13.3,15.1/rA:40BrO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s2s12;s1s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23441.inp" -scrdir="/scratch/" chk=000237133.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000237133 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 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R33 R34 R35 R36 R37 R38 R39 1 2 3 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 15 15 15 14 4 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 36 37 38 15 39 40 1.9428 1.2081 1.5347 1.5347 1.1072 1.1071 1.5346 1.1072 1.1071 1.5347 1.1071 1.1071 1.5348 1.1072 1.1076 1.5345 1.1071 1.1071 1.533 1.1074 1.1071 1.5353 1.1069 1.1069 1.5335 1.1107 1.1077 1.5271 1.1076 1.1076 1.5064 1.1142 1.1088 1.0959 1.0957 1.0959 1.5221 1.1058 1.1091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 36 36 37 2 2 12 1 1 1 14 14 39 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 36 37 38 37 38 38 12 15 15 14 39 40 39 40 40 111.4333 109.878 109.8981 109.8535 109.8612 105.7609 111.3926 109.8284 109.8464 109.897 109.9233 105.8015 111.433 109.8946 109.8836 109.849 109.8413 105.7847 111.4103 109.8693 109.8579 109.9475 109.8762 105.7236 111.4387 109.8624 109.8709 109.8664 109.8708 105.7762 111.1864 109.7705 109.8422 110.0002 110.0882 105.8141 111.4906 109.9619 109.9672 109.773 109.777 105.7093 111.4378 110.3518 110.2378 109.465 109.8192 105.3511 111.7191 109.8546 109.8592 109.7034 109.7066 105.8278 111.5784 109.8896 110.4349 108.4985 111.3481 104.8546 111.6125 111.1838 111.6074 107.4213 107.3699 107.4171 124.3211 119.0929 116.5776 112.3436 108.2701 107.8753 110.6923 110.4092 107.057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 34 34 35 35 2 2 2 12 12 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 36 37 38 36 37 38 36 37 38 2 15 2 15 2 15 1 39 40 1 39 40 -179.9782 58.0294 -57.9401 58.0231 -63.9693 -179.9388 -57.9558 -179.9482 64.0823 -179.9933 58.0025 -58.0065 -57.9805 -179.9847 64.0063 57.963 -64.0412 179.9498 -179.9996 57.9041 -58.0014 -58.0469 179.8568 63.9513 58.0068 -64.0895 -179.995 -179.9901 58.002 -57.9708 -57.9596 -179.9675 64.0598 57.9985 -64.0093 -179.9821 179.9448 57.9993 -57.9497 -58.0041 -179.9496 64.1014 57.9572 -63.9883 -179.9372 -179.9996 -58.0065 57.9986 -57.9941 63.9991 -179.9958 57.9809 179.974 -64.0208 179.5678 -58.5963 57.3605 -58.6203 63.2155 179.1724 57.6051 179.4409 -64.6022 179.9981 58.0137 -58.0103 57.896 -64.0885 179.8876 -57.8904 -179.8748 64.1013 175.079 54.6865 -60.5108 52.731 -67.6615 177.1412 -62.4727 177.1349 61.9376 60.0465 179.9746 -60.106 -177.8821 -57.954 61.9654 -62.0329 57.8952 177.8146 -23.8999 155.0327 97.305 -83.7624 -147.7963 31.1362 -134.3867 104.4442 -13.9211 46.6221 -74.547 167.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 240 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 40 40 40 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= 9730 NPrTT= 47040 LenC2= 7627 LenP2D= 23906. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 1.20D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00166 0.00239 0.00300 0.00301 0.00307 0.00307 0.00310 0.00315 0.00324 0.00383 0.00404 0.02684 0.03405 0.03405 0.03406 0.03407 0.03410 0.03412 0.03462 0.03474 0.03489 0.03828 0.04741 0.04767 0.04769 0.04769 0.04770 0.04773 0.04785 0.04806 0.04850 0.05144 0.05480 0.05556 0.05983 0.06851 0.08300 0.08360 0.08410 0.08426 0.08431 0.08438 0.08439 0.08440 0.08446 0.09657 0.12173 0.12222 0.12259 0.12274 0.12283 0.12286 0.12289 0.12292 0.12297 0.13215 0.14258 0.15775 0.16003 0.16008 0.16094 0.16354 0.20536 0.21178 0.21810 0.21890 0.21904 0.21906 0.21908 0.21910 0.21911 0.21915 0.23117 0.23712 0.25350 0.28939 0.28976 0.28991 0.28996 0.29001 0.29013 0.29017 0.29132 0.29481 0.29619 0.31119 0.32155 0.32219 0.32562 0.32643 0.32799 0.32847 0.32852 0.32857 0.32860 0.32878 0.32894 0.32897 0.32904 0.32907 0.32908 0.32910 0.32913 0.32915 0.32921 0.32928 0.32939 0.33058 0.33675 0.34140 0.34203 0.34769 0.83437 RFO step: Lambda=-1.88596562D-09. 1 2 0.00029822 0.00000007 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 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.83247 2.38232 2.91996 2.91998 2.09822 2.09821 2.91965 2.09803 2.09859 2.92026 2.09850 2.09812 2.92002 2.09792 2.09765 2.92012 2.09840 2.09834 2.91828 2.09830 2.09851 2.92110 2.09827 2.09850 2.91080 2.09106 2.09338 2.91781 2.09648 2.09636 2.86728 2.09967 2.09754 2.09112 2.08944 2.09103 2.90101 2.08671 2.07803 1.97871 1.90838 1.90558 1.90715 1.90648 1.85335 1.97779 1.90825 1.90499 1.90783 1.90728 1.85358 1.97868 1.90664 1.90739 1.90582 1.90771 1.85342 1.97785 1.90689 1.90801 1.90522 1.90822 1.85352 1.97930 1.90757 1.90621 1.90679 1.90642 1.85333 1.96980 1.90767 1.90352 1.91086 1.91432 1.85406 1.97860 1.90838 1.90797 1.90604 1.90533 1.85334 1.96124 1.92049 1.91628 1.90697 1.90791 1.84745 1.97283 1.90512 1.90481 1.91158 1.91190 1.85379 1.98792 1.93082 1.94759 1.87637 1.89438 1.81765 1.93714 1.94708 1.93675 1.88120 1.87754 1.88132 2.15328 2.02789 2.10101 2.02319 1.82967 1.85586 1.91239 1.92073 1.91840 3.12992 0.99713 -1.02355 0.99728 -1.13552 3.12699 -1.02352 3.12687 1.10619 3.11462 0.98497 -1.03595 -1.03524 3.11830 1.09738 0.98538 -1.14426 3.11800 3.09528 0.96678 -1.05475 -1.05488 3.09981 1.07828 0.96684 -1.16165 3.10000 3.13849 1.00650 -1.01417 -1.01460 3.13660 1.11593 1.00605 -1.12594 3.13657 3.11739 0.98658 -1.03353 -1.03637 3.11600 1.09589 0.98435 -1.14646 3.11661 3.13176 -1.02029 1.00183 -1.01901 1.11213 3.13425 1.00135 3.13249 -1.12857 3.09361 -1.06043 0.96624 -1.06055 1.06859 3.09526 0.96743 3.09658 -1.15994 -3.13996 1.01127 -1.00782 1.01078 -1.12117 -3.14026 -1.00857 -3.14052 1.12357 3.07941 0.96363 -1.05138 0.94259 -1.17318 3.09500 -1.07165 3.09576 1.08075 1.04731 -3.13761 -1.03945 -3.10754 -1.00928 1.08888 -1.08086 1.01741 3.11557 -0.16101 2.93065 1.98480 -1.20673 -2.34207 0.74959 -2.67777 1.53980 -0.57154 0.51029 -1.55532 2.61652 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 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0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00004 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00003 0.00005 0.00003 0.00004 0.00006 0.00004 0.00004 0.00006 0.00004 0.00005 0.00005 0.00004 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00014 0.00014 0.00015 0.00013 0.00013 0.00014 0.00014 0.00014 0.00015 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00005 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00014 -0.00010 -0.00009 -0.00015 -0.00012 -0.00010 -0.00016 -0.00013 -0.00011 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00020 -0.00019 -0.00020 -0.00023 -0.00022 -0.00023 -0.00024 -0.00023 -0.00024 0.00005 0.00005 0.00005 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 -0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00007 0.00004 0.00007 0.00004 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00004 -0.00007 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00000 0.00008 -0.00003 0.00003 -0.00006 -0.00001 -0.00001 0.00016 0.00018 0.00016 0.00016 0.00018 0.00016 0.00017 0.00019 0.00017 0.00011 0.00012 0.00011 0.00011 0.00012 0.00011 0.00010 0.00011 0.00010 0.00028 0.00028 0.00030 0.00027 0.00027 0.00029 0.00028 0.00028 0.00030 0.00003 0.00003 0.00005 0.00003 0.00003 0.00005 0.00004 0.00003 0.00005 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00025 -0.00022 -0.00021 -0.00025 -0.00022 -0.00021 -0.00027 -0.00024 -0.00022 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00029 -0.00036 -0.00039 -0.00031 -0.00038 -0.00041 -0.00032 -0.00039 -0.00042 0.00014 0.00014 0.00014 0.00015 0.00016 0.00015 0.00014 0.00015 0.00014 -0.00006 -0.00013 0.00000 -0.00007 0.00001 -0.00007 -0.00040 -0.00037 -0.00031 -0.00033 -0.00030 -0.00024 3.83246 2.38231 2.91996 2.91998 2.09823 2.09822 2.91965 2.09803 2.09859 2.92026 2.09850 2.09812 2.92000 2.09792 2.09766 2.92011 2.09841 2.09834 2.91828 2.09830 2.09852 2.92110 2.09827 2.09851 2.91080 2.09106 2.09338 2.91779 2.09649 2.09636 2.86731 2.09964 2.09756 2.09112 2.08945 2.09104 2.90102 2.08672 2.07802 1.97874 1.90837 1.90557 1.90714 1.90648 1.85335 1.97775 1.90826 1.90500 1.90783 1.90729 1.85359 1.97865 1.90665 1.90739 1.90582 1.90772 1.85342 1.97787 1.90688 1.90799 1.90522 1.90823 1.85352 1.97933 1.90756 1.90619 1.90678 1.90643 1.85333 1.96980 1.90769 1.90352 1.91083 1.91433 1.85405 1.97858 1.90839 1.90798 1.90604 1.90533 1.85333 1.96123 1.92049 1.91628 1.90699 1.90788 1.84746 1.97285 1.90512 1.90480 1.91158 1.91190 1.85378 1.98791 1.93085 1.94758 1.87641 1.89432 1.81767 1.93716 1.94708 1.93674 1.88119 1.87753 1.88132 2.15331 2.02786 2.10102 2.02327 1.82964 1.85589 1.91232 1.92073 1.91838 3.13008 0.99731 -1.02339 0.99744 -1.13534 3.12715 -1.02335 3.12706 1.10636 3.11473 0.98509 -1.03584 -1.03512 3.11842 1.09749 0.98548 -1.14415 3.11810 3.09555 0.96706 -1.05445 -1.05462 3.10008 1.07856 0.96712 -1.16137 3.10030 3.13852 1.00653 -1.01413 -1.01457 3.13663 1.11597 1.00608 -1.12590 3.13663 3.11736 0.98657 -1.03354 -1.03640 3.11599 1.09588 0.98431 -1.14648 3.11660 3.13171 -1.02034 1.00179 -1.01905 1.11209 3.13421 1.00130 3.13244 -1.12862 3.09336 -1.06065 0.96603 -1.06081 1.06837 3.09505 0.96716 3.09634 -1.16017 -3.13998 1.01124 -1.00783 1.01076 -1.12121 -3.14028 -1.00859 -3.14055 1.12356 3.07912 0.96327 -1.05176 0.94229 -1.17356 3.09459 -1.07197 3.09537 1.08033 1.04744 -3.13747 -1.03931 -3.10740 -1.00912 1.08903 -1.08072 1.01755 3.11570 -0.16107 2.93052 1.98479 -1.20680 -2.34206 0.74953 -2.67817 1.53944 -0.57185 0.50995 -1.55563 2.61627 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001509 0.000298 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.087788e-09 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 R33 R34 R35 R36 R37 R38 R39 1 2 3 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 15 15 15 14 4 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 36 37 38 15 39 40 2.0281 1.2607 1.5452 1.5452 1.1103 1.1103 1.545 1.1102 1.1105 1.5453 1.1105 1.1103 1.5452 1.1102 1.11 1.5453 1.1104 1.1104 1.5443 1.1104 1.1105 1.5458 1.1104 1.1105 1.5403 1.1065 1.1078 1.544 1.1094 1.1093 1.5173 1.1111 1.11 1.1066 1.1057 1.1065 1.5351 1.1042 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 36 36 37 2 2 12 1 1 1 14 14 39 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 36 37 38 37 38 38 12 15 15 14 39 40 39 40 40 113.3719 109.3423 109.1815 109.2716 109.2332 106.1891 113.3191 109.3346 109.1481 109.3107 109.2789 106.2026 113.3702 109.2423 109.2853 109.1956 109.3036 106.1932 113.3223 109.2568 109.3211 109.1612 109.3328 106.1991 113.4055 109.2954 109.2177 109.2508 109.23 106.1881 112.8614 109.3017 109.0635 109.4839 109.6826 106.2298 113.3653 109.3422 109.3186 109.2079 109.1674 106.1885 112.3707 110.0357 109.795 109.2611 109.3151 105.851 113.035 109.1551 109.1377 109.5256 109.5437 106.2142 113.8993 110.628 111.5885 107.5079 108.5401 104.1438 110.9899 111.5597 110.9674 107.7846 107.5751 107.7918 123.3738 116.1897 120.3792 115.9202 104.8324 106.3328 109.5716 110.0499 109.9161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 34 34 35 35 2 2 2 12 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 36 37 38 36 37 38 36 37 38 2 15 2 15 2 15 1 39 40 1 39 179.3315 57.1313 -58.6451 57.1398 -65.0603 179.1632 -58.6435 179.1563 63.3799 178.4545 56.4347 -59.3556 -59.3146 178.6656 62.8753 56.4583 -65.5615 178.6482 177.3462 55.3927 -60.4328 -60.4404 177.6061 61.7807 55.3958 -66.5577 177.6168 179.822 57.6683 -58.1078 -58.1322 179.7141 63.938 57.6423 -64.5114 179.7124 178.6135 56.527 -59.2168 -59.3797 178.5338 62.79 56.399 -65.6875 178.5687 179.4366 -58.4583 57.4009 -58.3849 63.7202 179.5794 57.3734 179.4785 -64.6623 177.2507 -60.758 55.3615 -60.7653 61.226 177.3455 55.4294 177.4207 -66.4598 -179.9066 57.9414 -57.7439 57.9136 -64.2385 -179.9237 -57.7867 -179.9387 64.376 176.4369 55.2121 -60.2394 54.0067 -67.2182 177.3304 -61.4013 177.3738 61.9224 60.0064 -179.7718 -59.5562 -178.0492 -57.8274 62.3883 -61.9287 58.2932 178.5088 -9.225 167.9141 113.7204 -69.1405 -134.1907 42.9484 -153.4251 88.2243 -32.747 29.2372 -89.1134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 252.04249999999985 AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,10,12,15,14,1,2/CRV:13.3,15.1/rA:40BrO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s2s12;s1s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.887042 0.000000 9.450707 7.707423 0.000000 8.018519 6.660989 1.534710 0.000000 10.516839 9.107309 1.534669 2.536111 0.000000 7.032329 5.221835 2.535424 1.534580 3.900646 0.000000 11.918684 10.218140 2.536108 3.901175 1.534712 5.071532 0.000000 5.555273 4.319369 3.900540 2.535734 5.071844 1.534762 6.398424 0.000000 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2.538975 5.423527 5.193646 0.000000 12.254569 10.417181 2.812325 4.245701 2.179598 5.279591 1.110392 6.672634 2.179694 7.809131 2.807001 9.161013 4.247146 10.353988 11.723147 3.154475 2.571451 4.785284 4.422981 2.532380 3.095703 5.137141 5.498688 1.775816 0.000000 5.516306 4.762036 4.258777 2.800207 5.279469 2.180565 6.700521 1.110375 7.829826 2.182114 9.220752 2.814732 10.390958 4.209193 5.393691 4.480489 4.781499 2.594057 3.085232 5.419126 5.184350 3.094856 2.547272 6.856154 7.035343 0.000000 5.537598 4.875619 4.241223 2.817553 5.281339 2.177554 6.673422 1.110484 7.818440 2.184761 9.187613 2.775753 10.370200 4.220145 5.294680 4.785821 4.404504 3.179730 2.569407 5.143804 5.500082 2.521527 3.094220 7.039824 6.765311 1.776334 0.000000 13.186146 11.952972 4.257532 5.295868 2.817714 6.698087 2.181124 7.846242 1.110358 9.213024 2.179838 10.396003 2.803948 11.733292 13.044539 4.448294 4.784967 5.179161 5.482647 3.145487 2.588660 7.032762 6.825932 2.533482 3.096176 7.772057 7.975207 0.000000 13.129280 11.990297 4.253556 5.275337 2.809130 6.687356 2.180906 7.810492 1.110479 9.193427 2.179402 10.346849 2.802360 11.710125 12.965653 4.793545 4.447916 5.445282 5.156165 2.581575 3.127023 6.808949 7.055299 3.096293 2.539273 7.920961 7.724418 1.775836 0.000000 5.282321 2.688176 5.311618 4.263209 6.708168 2.833898 7.859968 2.186353 9.232308 1.106539 10.426268 2.172911 11.777876 2.768209 4.281041 5.195356 5.509772 4.439634 4.790837 7.049182 6.822009 3.182178 2.595761 7.789234 7.991545 2.527869 3.102232 9.318632 9.481836 0.000000 5.372239 2.895271 5.252409 4.245772 6.673715 2.788510 7.791453 2.184184 9.183820 1.107770 10.351499 2.174524 11.719239 2.826052 4.209434 5.406143 5.134116 4.786089 4.461716 6.813459 7.034746 2.568442 3.077257 7.898914 7.705428 3.099220 2.563026 9.453797 9.286440 1.766691 0.000000 14.798402 12.945671 5.283539 6.697668 4.255257 7.829090 2.810005 9.219277 2.178450 10.386682 1.109411 11.749278 2.181715 12.941826 14.356964 5.179739 5.442029 6.836979 7.040866 4.787019 4.453435 7.912133 7.779309 2.585751 3.126801 9.336972 9.458628 2.533511 3.093534 10.374826 10.433494 0.000000 14.745997 12.977903 5.278387 6.679675 4.248094 7.817885 2.808160 9.186989 2.178175 10.367244 1.109346 11.703871 2.181902 12.918756 14.283352 5.476818 5.146227 7.039004 6.788302 4.435953 4.785086 7.711848 7.979067 3.137019 2.574805 9.459438 9.246517 3.093581 2.533612 10.519423 10.280025 1.774470 0.000000 3.040496 3.099351 6.690760 5.263469 7.813438 4.252066 9.210192 2.788220 10.382174 2.193867 11.758097 1.111099 12.950793 2.133329 2.963665 6.860144 7.021816 5.176583 5.385439 7.882090 7.766006 4.776891 4.481708 9.346104 9.443178 2.582938 3.063499 10.352609 10.430790 2.570312 3.102861 11.867374 11.933742 0.000000 3.171825 3.214509 6.696138 5.309364 7.845219 4.265747 9.207577 2.841675 10.401047 2.205176 11.749487 1.109973 12.959842 2.145988 2.797420 7.062487 6.779753 5.537975 5.167674 7.741656 8.016004 4.429106 4.803702 9.485733 9.255725 3.200829 2.598339 10.537418 10.321575 3.108668 2.549968 11.970427 11.779117 1.751943 0.000000 15.739083 14.542939 6.725084 7.857756 5.318403 9.239722 4.285542 10.412835 2.846045 11.774805 2.198315 12.956909 1.106571 14.306307 15.578098 7.084882 6.841099 7.978666 7.774083 5.199884 5.497767 9.317289 9.518822 4.818714 4.472060 10.502927 10.341533 3.169414 2.618454 12.013614 11.837761 3.108320 2.546944 13.032685 12.937848 0.000000 16.738260 15.180699 7.362459 8.672841 6.100234 9.943124 4.781628 11.248104 3.540580 12.516636 2.204834 13.805793 1.105686 15.077823 16.431889 7.478842 7.452131 8.798698 8.783063 6.265075 6.269766 9.993255 10.047526 4.942574 4.935138 11.353551 11.321257 3.819488 3.820040 12.622582 12.549305 2.528513 2.531693 13.906927 13.900094 1.787306 0.000000 15.783248 14.510253 6.725459 7.868619 5.319716 9.245276 4.283767 10.436945 2.842171 11.787891 2.197996 12.993615 1.106526 14.323014 15.641517 6.853269 7.064744 7.794790 7.992033 5.499290 5.204540 9.481330 9.347358 4.475187 4.811272 10.387060 10.527968 2.615928 3.161643 11.882540 11.968419 2.549351 3.108277 12.966595 13.108579 1.785597 1.787352 0.000000 2.545372 2.889284 9.394579 8.116350 10.665366 6.864047 11.945226 5.586706 13.224170 4.391129 14.506548 3.145694 15.783290 2.170652 1.104240 9.629801 9.357062 8.380070 8.056439 10.614847 10.878292 6.837209 7.171563 12.138138 11.904192 5.937219 5.510049 13.402606 13.182795 4.850054 4.371899 14.667335 14.464857 3.686857 2.971930 15.788933 16.682625 15.971386 0.000000 2.564475 2.544555 9.875605 8.603754 11.180522 7.295545 12.457575 6.035021 13.760508 4.726448 15.040201 3.507152 16.335639 2.173336 1.099645 9.933790 9.973758 8.704346 8.740618 11.278395 11.265148 7.442852 7.356404 12.512892 12.526554 6.164209 6.247000 13.834427 13.838652 4.801570 4.952593 15.088101 15.089895 3.712385 3.837665 16.442333 17.231759 16.436282 1.804393 0.000000 1.4777228 0.0618994 0.0597266 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= 184 184 185 185 186 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 9730 NPrTT= 47040 LenC2= 7540 LenP2D= 23613. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 1.21D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 184 184 184 184 184 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -597.725509475823 -597.753609428977 -0.028099953154 -598.026934592484 -0.273325163507 -596.295161719389 1.731772873095 -597.968789429766 -1.673627710377 -598.159855257642 -0.191065827875 -598.164473917628 -0.004618659987 -598.164857551905 -0.000383634277 -598.164873286995 -0.000015735090 -598.164874273916 -0.000000986921 -598.164874335147 -0.000000061231 -598.164874341456 -0.000000006310 -598.164874341691 -0.000000000234 -598.164874341702 -0.000000000011 -598.164874342 14 5.866195432797e+02 -3.158431851229e+03 1.086597710126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338799. IVT= 142245 IEndB= 142245 NGot= 939524096 MDV= 733306401 LenX= 733306401 LenY= 733265559 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.33217422e-01 -4.09053577e-01 4.99589540e-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 31 32 33 34 35 36 37 38 39 40 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005613040 -0.022825317 -0.010772893 0.001962882 0.075172167 -0.012146376 -0.000250998 -0.006639190 -0.001671775 0.000310617 0.006663935 0.001508468 0.000214091 0.006718207 0.001554799 0.000093809 -0.005969977 -0.001597233 -0.000426228 -0.006461694 -0.001581285 0.001406252 0.005226301 0.001578649 -0.001014916 0.006182112 0.001447877 -0.000013257 0.001710988 -0.004289145 -0.001099125 -0.000678317 -0.000105232 -0.010361503 -0.002048649 -0.000627451 -0.005705885 0.002391175 0.000546849 0.003248748 -0.068295270 0.011329683 0.014490525 0.020061312 0.014338355 0.000031847 0.000513443 -0.001951912 0.000019179 -0.000529023 0.002020828 0.000025937 0.000499114 -0.001948242 -0.000007359 -0.000641297 0.002023880 0.000015496 -0.000642890 0.002025431 0.000039904 0.000483569 -0.002004456 0.000031141 -0.000626331 0.001913758 0.000126653 0.000198676 -0.001743490 -0.000006302 0.000599699 -0.001985400 -0.000022287 -0.000478402 0.002040820 0.000094327 0.000477733 -0.001907004 -0.000413447 -0.000917559 0.001977529 0.000008069 0.000451221 -0.002212679 -0.000028156 -0.000745285 0.002172593 -0.000261635 -0.002618980 0.000901499 -0.000266966 -0.000938976 0.000964825 0.000833115 0.000336627 -0.001190673 0.000874870 -0.000338442 0.001204926 0.000639193 0.001744720 0.002162409 0.003016539 0.000819947 -0.000583218 0.000401926 -0.005147737 0.004616770 -0.006294925 0.003308799 0.000844242 0.000455827 -0.002255838 -0.006481855 -0.002864866 -0.002706967 -0.000757066 -0.004916131 -0.002053601 -0.001616804 0.075172167 0.010347894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -598.174921702156 -598.174976456367 -0.000054754211 -598.174976612439 -0.000000156072 -598.174976679642 -0.000000067204 -598.174976765227 -0.000000085584 -598.174976775115 -0.000000009888 -598.174976775411 -0.000000000296 -598.174976775421 -0.000000000010 -598.174976775 8 5.860347409477e+02 -3.132484329981e+03 1.073953180298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338799. IVT= 142245 IEndB= 142245 NGot= 939524096 MDV= 733306401 LenX= 733306401 LenY= 733265559 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= 20301 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 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 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0.00621 -0.00137 -0.00028 -0.00078 -0.00201 0.00272 0.00005 -0.00041 -0.01663 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.21437 0.77023 1.36433 0.98452 1.30240 0.56254 0.23821 0.50735 0.02414 0.02350 0.02372 1.13258 0.85911 0.98086 0.87141 1.34241 1.06387 0.94955 0.43963 0.20633 0.34678 1.17431 0.81421 0.72352 0.61907 0.85910 0.88044 0.91171 0.04950 0.14783 0.20511 1.17431 0.81421 0.72333 0.61959 0.85916 0.88013 0.91209 0.04966 0.14707 0.20531 1.17431 0.81421 0.72354 0.61862 0.85921 0.88056 0.91111 0.04909 0.14827 0.20287 1.17431 0.81421 0.72343 0.62038 0.85816 0.88000 0.91417 0.04846 0.14424 0.20831 1.17431 0.81422 0.72386 0.61783 0.85954 0.88071 0.91081 0.04640 0.14856 0.19654 1.17430 0.81421 0.72266 0.62389 0.85877 0.88037 0.91358 0.04757 0.14330 0.19562 1.17432 0.81423 0.72487 0.61175 0.85868 0.88010 0.91033 0.04029 0.14432 0.19436 1.17428 0.81424 0.72336 0.62178 0.84596 0.88711 0.92923 0.04229 0.11406 0.22238 1.17431 0.81428 0.72448 0.60700 0.85282 0.88281 0.91298 0.04666 0.14799 0.19336 1.17425 0.81414 0.72574 0.64694 0.85977 0.90585 0.92100 0.07049 0.15431 0.24502 1.17427 0.81436 0.72497 0.68411 0.88244 0.90150 0.91449 0.16632 0.20327 0.23084 1.17472 0.81385 0.79867 0.34334 0.92793 0.85610 0.64032 0.02526 -0.01019 0.16317 1.17448 0.81401 0.72927 0.86950 0.92751 0.73804 0.93158 0.19213 0.12814 0.25484 0.51379 0.29155 0.51382 0.29335 0.51386 0.29117 0.51378 0.29415 0.51373 0.29522 0.51380 0.29335 0.51364 0.29183 0.51362 0.28863 0.51362 0.29633 0.51364 0.29724 0.51352 0.29279 0.51378 0.29490 0.51355 0.29844 0.51350 0.29934 0.51149 0.26308 0.51251 0.27600 0.51414 0.29093 0.51418 0.29108 0.50206 0.23027 0.50564 0.23737 0.51095 0.27949 0.51141 0.27346 0.51096 0.27936 0.50304 0.19880 0.50400 0.18649 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 31 32 33 34 35 36 37 38 39 40 Br O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.015309 -0.192507 -0.384809 -0.384868 -0.381800 -0.385680 -0.372776 -0.374264 -0.353255 -0.374679 -0.356682 -0.517504 -0.696573 0.266834 -0.759497 0.194662 0.192838 0.194971 0.192074 0.191048 0.192848 0.194524 0.197747 0.190056 0.189127 0.193694 0.191314 0.188013 0.187155 0.225434 0.211492 0.194930 0.194742 0.267678 0.256982 0.209565 0.215124 0.209688 0.298157 0.309504 0.00000 -4.24933837e-01 -3.47164757e-01 3.18578095e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0801 -0.8824 0.8097 1.6127 -114.1410 -113.3118 -102.3236 -2.9033 5.6696 -1.3983 -4.2156 -3.3863 7.6019 -2.9033 5.6696 -1.3983 -118.6479 115.6437 23.7798 -79.8902 49.8946 48.1551 -28.0731 38.4941 5.9038 -4.4585 -18493.4729 -947.0775 -222.2787 917.7488 383.6125 791.0584 -62.0445 147.2688 -66.2711 -3497.8489 -2987.7111 -188.6060 -76.7608 29.0251 265.7419 0 -598.1749768 8.044E-9 5.882E-6 -3.1341618,-2.5176287,5.6517906,-2.1585267,4.2152164,-1.0396332 C01 [X(C13H25Br1O1)] -0.4249338 -0.3471648 0.3185781 @ 0.000002907 0.000005964 -0.000009601 0.000002575 0.000001803 0.000016077 -0.000000312 -0.000001442 0.000002894 -0.000001202 0.000000900 -0.000002555 0.000000972 0.000002443 -0.000002435 0.000003891 -0.000003089 0.000003872 -0.000001917 -0.000005274 0.000002414 -0.000005151 0.000005010 -0.000002701 0.000001648 0.000004022 -0.000003386 0.000003275 0.000003500 0.000004827 -0.000001710 -0.000006985 0.000000268 -0.000010330 -0.000005969 -0.000018907 0.000002824 0.000001589 -0.000001825 -0.000000246 0.000013112 0.000003912 0.000006046 -0.000006361 -0.000010067 -0.000000536 0.000003900 0.000008691 -0.000000200 -0.000007827 0.000007073 0.000002294 0.000008276 -0.000005765 -0.000001073 -0.000003491 -0.000008020 -0.000000893 -0.000005176 -0.000008568 0.000001138 0.000007371 -0.000005529 -0.000000390 -0.000008063 0.000007776 -0.000002064 0.000007027 0.000009366 -0.000000523 0.000003666 0.000008356 0.000000297 -0.000008472 0.000006346 0.000002024 0.000009617 -0.000004977 0.000000271 -0.000006247 -0.000006914 -0.000000049 0.000006508 -0.000006006 -0.000000050 -0.000006861 -0.000009319 0.000000236 0.000006988 0.000009431 -0.000000660 -0.000008785 0.000008048 -0.000000812 0.000003873 0.000008677 0.000000600 -0.000010453 0.000005535 -0.000000951 0.000011947 0.000002827 0.000004849 -0.000004579 0.000000273 -0.000001341 -0.000007758 -0.000009735 -0.000000664 -0.000002409 -0.000000116 0.000001026 0.000004331 -0.000008033 -0.000003174 -0.000008406 0.000002015 -0.000002626 0.000005798 0.000005783 252.04249999999985 AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,10,12,15,14,1,2/CRV:13.3,15.1/rA:40BrO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s2s12;s1s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000237133 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H25BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.04249999999985 0 1 AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,10,12,15,14,1,2/CRV:13.3,15.1/rA:40BrO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s2s12;s1s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24271.inp" -scrdir="/scratch/" chk=000237133-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 000237133 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 79 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000235 0.000061 0.129075 0.026500 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.495235e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 874.3214428135 201 455 201 59 59 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 40 40 40 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 0 0 0 0 0 0 0 0 0 0 252.04249999999985 AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,10,12,15,14,1,2/CRV:13.3,15.1/rA:40BrO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s2s12;s1s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.143234 0.000000 9.582504 7.846933 0.000000 8.118267 6.776725 1.545178 0.000000 10.649763 9.271419 1.545186 2.582532 0.000000 7.141884 5.310801 2.581603 1.545010 3.964966 0.000000 12.082583 10.406993 2.582638 3.965609 1.545334 5.164196 0.000000 5.634380 4.389118 3.964038 2.581677 5.163974 1.545208 6.509955 0.000000 13.201232 11.805420 3.966158 5.165643 2.583222 6.511618 1.545259 7.746755 0.000000 4.860065 2.863730 5.155723 3.959108 6.504162 2.574220 7.738179 1.544285 9.070913 0.000000 14.611855 12.976393 5.165630 6.512410 3.966662 7.747142 2.583001 9.077029 1.545781 10.321005 0.000000 3.323133 2.448663 6.489507 5.144391 7.726354 3.945290 9.055528 2.562830 10.308692 1.540331 11.629185 0.000000 15.755893 14.351976 6.507633 7.742574 5.160270 9.073306 3.961762 10.323389 2.577076 11.639115 1.544035 12.884909 0.000000 3.031748 1.260666 7.718202 6.477557 9.045620 5.136738 10.300600 3.929498 11.620576 2.562911 12.883363 1.517301 14.192567 0.000000 2.028055 2.377862 9.098184 7.785620 10.365330 6.530634 11.672123 5.206574 12.945677 3.987166 14.249287 2.648548 15.520328 1.535147 0.000000 9.845287 7.785336 1.110333 2.181032 2.180125 2.805493 2.822610 4.262634 4.260412 5.272765 5.297167 6.686493 6.697893 7.801832 9.251613 0.000000 9.815165 7.867488 1.110327 2.178944 2.179623 2.814722 2.799670 4.240231 4.246823 5.272277 5.269533 6.649676 6.676530 7.800465 9.176875 1.775700 0.000000 8.062940 7.021896 2.180858 1.110231 2.806383 2.180401 4.258550 2.830980 5.284341 4.255287 6.699279 5.291265 7.825716 6.659759 7.927058 2.543666 3.095409 0.000000 8.024017 7.099145 2.178658 1.110527 2.815398 2.180208 4.247329 2.791145 5.282482 4.243361 6.683181 5.237350 7.816350 6.647901 7.831491 3.095438 2.527181 1.775936 0.000000 10.564354 9.506151 2.179852 2.799622 1.110477 4.248611 2.179376 5.261993 2.812919 6.675296 4.251934 7.779564 5.276154 9.161842 10.392086 3.095561 2.544241 3.107035 2.574851 0.000000 10.622129 9.454051 2.180261 2.823056 1.110277 4.257438 2.180627 5.303460 2.810712 6.694460 4.256994 7.834784 5.279284 9.183659 10.481409 2.527065 3.095419 2.590757 3.161020 1.775824 0.000000 7.479976 5.343569 2.790552 2.179658 4.242842 1.110170 5.257687 2.178591 6.673832 2.811105 7.799085 4.225225 9.181686 5.273784 6.660341 3.092890 2.565734 3.095347 2.551770 4.450329 4.781767 0.000000 7.462214 5.212344 2.830919 2.180386 4.263055 1.110030 5.307973 2.180712 6.708279 2.790289 7.854661 4.241358 9.225428 5.246832 6.725429 2.599685 3.173681 2.520497 3.095783 4.791896 4.442308 1.775449 0.000000 12.304452 10.366740 2.810128 4.260742 2.180632 5.284530 1.110426 6.704439 2.179989 7.823483 2.815256 9.206783 4.253682 10.371386 11.800983 2.594010 3.113650 4.468284 4.788752 3.095635 2.538974 5.423527 5.193645 0.000000 12.254569 10.417181 2.812325 4.245702 2.179599 5.279591 1.110392 6.672634 2.179693 7.809131 2.807002 9.161014 4.247146 10.353988 11.723148 3.154475 2.571452 4.785285 4.422981 2.532380 3.095704 5.137141 5.498688 1.775816 0.000000 5.516306 4.762036 4.258777 2.800207 5.279468 2.180565 6.700521 1.110374 7.829825 2.182114 9.220752 2.814732 10.390957 4.209192 5.393692 4.480489 4.781498 2.594056 3.085231 5.419126 5.184350 3.094856 2.547273 6.856153 7.035343 0.000000 5.537597 4.875618 4.241223 2.817554 5.281340 2.177554 6.673423 1.110485 7.818440 2.184761 9.187613 2.775753 10.370200 4.220144 5.294680 4.785821 4.404504 3.179731 2.569408 5.143804 5.500082 2.521527 3.094221 7.039824 6.765312 1.776334 0.000000 13.186146 11.952971 4.257531 5.295868 2.817714 6.698086 2.181123 7.846242 1.110359 9.213024 2.179838 10.396003 2.803948 11.733291 13.044539 4.448294 4.784967 5.179160 5.482647 3.145487 2.588660 7.032761 6.825932 2.533482 3.096176 7.772057 7.975208 0.000000 13.129280 11.990296 4.253555 5.275337 2.809129 6.687355 2.180906 7.810492 1.110479 9.193426 2.179402 10.346850 2.802360 11.710124 12.965653 4.793545 4.447916 5.445282 5.156165 2.581575 3.127023 6.808949 7.055299 3.096292 2.539273 7.920960 7.724419 1.775835 0.000000 5.282321 2.688175 5.311619 4.263210 6.708168 2.833899 7.859969 2.186354 9.232308 1.106539 10.426269 2.172912 11.777876 2.768208 4.281042 5.195356 5.509772 4.439635 4.790838 7.049182 6.822010 3.182179 2.595762 7.789234 7.991546 2.527870 3.102233 9.318633 9.481837 0.000000 5.372239 2.895270 5.252409 4.245773 6.673715 2.788511 7.791454 2.184184 9.183820 1.107770 10.351500 2.174524 11.719239 2.826051 4.209434 5.406143 5.134117 4.786090 4.461717 6.813459 7.034746 2.568442 3.077258 7.898914 7.705429 3.099221 2.563026 9.453797 9.286440 1.766692 0.000000 14.798401 12.945670 5.283538 6.697668 4.255257 7.829089 2.810005 9.219276 2.178450 10.386681 1.109411 11.749278 2.181716 12.941826 14.356964 5.179738 5.442029 6.836978 7.040866 4.787019 4.453434 7.912133 7.779308 2.585751 3.126800 9.336971 9.458628 2.533510 3.093533 10.374826 10.433494 0.000000 14.745997 12.977903 5.278386 6.679674 4.248094 7.817885 2.808160 9.186989 2.178175 10.367244 1.109346 11.703871 2.181901 12.918756 14.283352 5.476818 5.146227 7.039004 6.788303 4.435953 4.785086 7.711848 7.979067 3.137018 2.574805 9.459438 9.246517 3.093581 2.533611 10.519424 10.280025 1.774471 0.000000 3.040495 3.099350 6.690761 5.263469 7.813438 4.252067 9.210193 2.788220 10.382174 2.193867 11.758097 1.111099 12.950793 2.133328 2.963665 6.860144 7.021816 5.176584 5.385439 7.882090 7.766006 4.776891 4.481709 9.346104 9.443179 2.582939 3.063499 10.352609 10.430790 2.570313 3.102861 11.867374 11.933742 0.000000 3.171824 3.214509 6.696139 5.309365 7.845219 4.265747 9.207577 2.841675 10.401046 2.205177 11.749487 1.109973 12.959842 2.145988 2.797421 7.062487 6.779753 5.537976 5.167674 7.741656 8.016004 4.429106 4.803703 9.485732 9.255725 3.200829 2.598339 10.537418 10.321575 3.108669 2.549968 11.970426 11.779117 1.751943 0.000000 15.739082 14.542939 6.725083 7.857756 5.318403 9.239722 4.285542 10.412835 2.846046 11.774804 2.198315 12.956909 1.106571 14.306307 15.578098 7.084882 6.841099 7.978666 7.774083 5.199884 5.497766 9.317289 9.518822 4.818714 4.472060 10.502927 10.341533 3.169414 2.618454 12.013614 11.837762 3.108320 2.546944 13.032685 12.937848 0.000000 16.738260 15.180698 7.362459 8.672841 6.100234 9.943124 4.781627 11.248104 3.540580 12.516635 2.204833 13.805793 1.105686 15.077822 16.431889 7.478842 7.452131 8.798697 8.783063 6.265075 6.269765 9.993254 10.047526 4.942574 4.935138 11.353550 11.321257 3.819488 3.820040 12.622582 12.549305 2.528513 2.531693 13.906927 13.900094 1.787307 0.000000 15.783248 14.510252 6.725459 7.868619 5.319716 9.245276 4.283767 10.436945 2.842172 11.787891 2.197996 12.993615 1.106526 14.323014 15.641517 6.853269 7.064744 7.794790 7.992033 5.499290 5.204539 9.481330 9.347358 4.475187 4.811272 10.387060 10.527968 2.615928 3.161643 11.882540 11.968420 2.549351 3.108277 12.966596 13.108578 1.785597 1.787352 0.000000 2.545372 2.889284 9.394580 8.116351 10.665367 6.864048 11.945227 5.586706 13.224170 4.391130 14.506549 3.145694 15.783290 2.170653 1.104240 9.629802 9.357062 8.380071 8.056439 10.614847 10.878293 6.837209 7.171564 12.138138 11.904192 5.937220 5.510049 13.402606 13.182796 4.850055 4.371899 14.667335 14.464857 3.686857 2.971930 15.788934 16.682625 15.971386 0.000000 2.564475 2.544555 9.875606 8.603754 11.180522 7.295546 12.457575 6.035021 13.760508 4.726449 15.040202 3.507152 16.335639 2.173337 1.099645 9.933790 9.973757 8.704347 8.740618 11.278395 11.265148 7.442852 7.356405 12.512892 12.526554 6.164210 6.247000 13.834427 13.838652 4.801569 4.952592 15.088101 15.089896 3.712385 3.837666 16.442333 17.231759 16.436283 1.804393 0.000000 C13H25BrO 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 0 0 0 0 0 0 0 0 0 0 252.04249999999985 AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,10,12,15,14,1,2/CRV:13.3,15.1/rA:40BrO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s2s12;s1s14;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4777233 0.0618994 0.0597266 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= 9730 NPrTT= 47040 LenC2= 7540 LenP2D= 23613. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 1.21D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 184 184 184 184 185 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -597.750472406663 -597.632319319685 0.118153086978 -597.942825109569 -0.310505789885 -597.957757416790 -0.014932307221 -598.106485443664 -0.148728026874 -598.169931924130 -0.063446480467 -598.174296208592 -0.004364284462 -598.175010115095 -0.000713906503 -598.175017295176 -0.000007180081 -598.175018129574 -0.000000834398 -598.175018193488 -0.000000063914 -598.175018196610 -0.000000003122 -598.175018196773 -0.000000000163 -598.175018196808 -0.000000000035 -598.175018196807 0.000000000001 -598.175018197 15 5.860346491891e+02 -3.132484216742e+03 1.073953106543e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=210339139. IVT= 142585 IEndB= 142585 NGot= 939524096 MDV= 733306061 LenX= 733306061 LenY= 733265219 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523491 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=210208369. 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 121 vectors produced by pass 0 Test12= 8.38D-15 1.00D-09 XBig12= 2.08D+02 4.86D+00. AX will form 121 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.38D-15 1.00D-09 XBig12= 3.55D+01 1.37D+00. 120 vectors produced by pass 2 Test12= 8.38D-15 1.00D-09 XBig12= 8.48D-02 4.71D-02. 118 vectors produced by pass 3 Test12= 8.38D-15 1.00D-09 XBig12= 3.10D-05 5.23D-04. 48 vectors produced by pass 4 Test12= 8.38D-15 1.00D-09 XBig12= 1.46D-09 5.82D-06. 3 vectors produced by pass 5 Test12= 8.38D-15 1.00D-09 XBig12= 1.06D-13 3.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 530 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.503 -5.654 158.473 0.840 1.815 116.730 228.857 -18.318 299.851 1.428 -0.427 205.718 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1904.800S 2018-01-10T11:01:11.000+01:00 -18.77890 -10.01353 -9.96802 -9.91689 -9.89727 -9.89307 -9.88814 -9.88626 -9.88525 -9.88467 -9.88387 -9.88314 -9.88274 -9.87708 -0.97471 -0.76679 -0.73701 -0.72437 -0.70713 -0.68383 -0.66317 -0.64332 -0.60923 -0.57051 -0.53488 -0.51653 -0.50869 -0.50622 -0.48566 -0.44623 -0.43347 -0.42633 -0.41721 -0.40450 -0.39892 -0.38365 -0.37714 -0.37153 -0.36241 -0.35753 -0.35343 -0.33737 -0.33461 -0.33125 -0.32049 -0.31066 -0.30385 -0.29444 -0.29091 -0.28765 -0.28146 -0.27755 -0.27461 -0.27167 -0.26911 -0.26165 -0.25381 -0.25313 -0.22028 -0.09422 -0.05602 0.03091 0.03803 0.04258 0.08334 0.08543 0.09031 0.09390 0.10212 0.10868 0.11078 0.11742 0.12822 0.13216 0.13836 0.13927 0.14699 0.15163 0.15676 0.15835 0.15937 0.16663 0.17655 0.17917 0.18087 0.18402 0.19094 0.19172 0.19376 0.19696 0.19884 0.20434 0.21726 0.21990 0.22424 0.23190 0.23567 0.24010 0.24553 0.24844 0.25211 0.26747 0.27475 0.27623 0.28116 0.28399 0.29305 0.30309 0.30586 0.30995 0.31327 0.31793 0.32530 0.33828 0.33901 0.35274 0.36293 0.37258 0.38351 0.38423 0.38853 0.40904 0.41343 0.42466 0.42752 0.43966 0.44839 0.45456 0.45898 0.46434 0.48299 0.49200 0.49482 0.50089 0.50772 0.51194 0.52227 0.53291 0.54257 0.55535 0.56359 0.61652 0.63587 0.67573 0.74846 0.76754 0.83166 0.83592 0.85217 0.86812 0.87838 0.91063 0.91143 0.94523 0.95909 0.96915 0.96959 0.99006 0.99431 0.99889 1.01214 1.02214 1.02283 1.05637 1.07810 1.08597 1.09680 1.10954 1.12627 1.13563 1.13613 1.15917 1.17235 1.17359 1.17636 1.18218 1.18545 1.19292 1.21645 1.27207 1.31966 1.34462 1.41417 1.48793 1.56390 1.61679 6.67403 22.39518 22.49526 22.54067 22.56643 22.57228 22.59741 22.62232 22.64513 22.66400 22.67720 22.68580 22.69276 22.69493 41.50399 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 31 32 33 34 35 36 37 38 39 40 Br O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.015315 -0.192504 -0.384854 -0.384820 -0.381762 -0.385755 -0.372787 -0.374301 -0.353235 -0.374795 -0.356630 -0.517467 -0.696626 0.266812 -0.759481 0.194667 0.192852 0.194974 0.192070 0.191039 0.192844 0.194553 0.197767 0.190052 0.189128 0.193719 0.191329 0.188008 0.187146 0.225467 0.211532 0.194915 0.194730 0.267675 0.256975 0.209574 0.215133 0.209699 0.298162 0.309506 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 Br O C C C C C C C C C C C C C -0.015315 -0.192504 0.002665 0.002224 0.002122 0.006566 0.006394 0.010747 0.021920 0.062204 0.033015 0.007183 -0.062220 0.266812 -0.151812 0.00000 -3.86892922e-01 -3.29187152e-01 3.80177150e-01 2.03503003e+02 -5.65396843e+00 1.58472641e+02 8.39516260e-01 1.81544349e+00 1.16729593e+02 -3.5324 -0.0003 0.0004 0.0006 3.1732 8.5548 12.7820 16.9415 24.3653 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 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|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 12.4175 16.8721 24.2799 34.6131 46.3989 60.3733 65.0599 84.1053 99.0966 100.2256 123.1783 132.5476 144.8063 152.3076 156.3140 183.2382 234.3493 239.4928 297.5200 322.1219 384.9620 401.5848 429.4970 476.1227 485.2663 571.7620 642.2695 712.7993 719.5741 722.8041 733.2495 755.6818 787.7292 827.7262 830.4735 871.0772 888.3419 919.9392 973.3568 981.5130 998.0030 1018.1231 1021.1135 1042.9049 1061.5124 1062.2532 1074.7452 1079.7038 1081.5534 1085.2511 1120.0005 1137.0016 1156.2561 1181.9472 1203.9001 1207.9279 1222.0047 1231.1913 1239.3885 1257.0504 1267.9399 1277.3134 1278.6140 1286.5113 1289.8479 1295.7685 1297.3260 1298.7233 1322.0708 1342.6847 1354.0046 1355.9940 1359.5780 1364.9749 1389.9899 1405.0212 1419.7001 1459.5491 1460.0360 1462.6678 1463.6269 1466.3134 1470.9257 1476.4385 1477.6664 1481.7139 1486.2263 1488.6318 1612.2535 2947.9929 2948.4782 2949.8127 2951.0788 2952.9228 2957.9993 2963.2158 2963.9038 2967.3638 2971.1626 2981.1266 2984.4516 2988.4998 2990.5707 2996.7056 3003.5095 3007.8621 3019.8919 3031.2597 3037.7588 3040.3994 3056.0381 3067.5701 3069.9632 3137.7818 4.0679 3.3599 3.7078 2.1850 3.4464 4.1554 1.6978 2.8940 2.0347 3.1617 2.4454 1.7604 4.3800 2.1850 1.9512 4.3104 1.1127 4.0877 4.0735 4.3660 4.7280 3.0966 2.4149 3.1107 2.9945 3.6643 3.9688 1.1802 1.0598 1.0845 1.1376 1.2014 1.2493 3.2277 1.4763 1.3334 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