Gaussian 09 GINC-KIMIK2068 CBGUSER 000259683 EM64L-G09RevD.01 20-Feb-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 464.97326999999984 0 1 AuxInfo=1/0/N:21,22,19,20,16,11,14,15,17,8,13,18,12,9,10,2,1,7,5,6,3,4/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:31IBrOOO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;s3;s4s9;s8s9;s7s8;s2s8;s10s13;s3s4;s12;s16;s1s17;s17;s18;s19;s20s21;s11;s14;s15;s15;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18563.inp" -scrdir="/scratch/" chk=000259683.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259683 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 31 127 79 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 5 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 6 7 8 8 8 9 9 10 11 12 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 18 13 9 15 10 15 7 7 12 11 12 13 10 11 14 23 16 14 24 25 26 17 27 18 19 20 21 28 22 29 22 30 31 2.1167 1.9017 1.3852 1.4677 1.3836 1.4683 1.2203 1.215 1.5 1.4219 1.4753 1.3988 1.4315 1.3749 1.3773 1.0898 1.3427 1.411 1.0898 1.0985 1.0981 1.4709 1.1056 1.4016 1.4038 1.3903 1.3984 1.0948 1.4015 1.0918 1.3973 1.0908 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 5 5 6 11 11 12 3 3 10 4 4 9 8 8 9 7 7 8 2 2 8 10 10 13 3 3 3 4 4 25 12 12 17 16 16 18 1 1 17 17 17 21 18 18 22 19 19 22 20 20 21 3 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 15 6 12 12 12 13 13 10 11 11 9 14 14 9 23 23 8 16 16 8 14 14 13 24 24 4 25 26 25 26 26 17 27 27 18 19 19 17 20 20 21 28 28 22 29 29 22 30 30 21 31 31 106.1125 106.0982 125.3755 117.4111 117.0771 119.0982 120.6688 120.2328 109.8588 127.7783 122.3629 109.9713 127.9276 122.1003 116.2022 121.4483 122.339 114.7584 122.4103 122.8153 117.4345 119.2447 123.3103 115.3446 122.4904 122.1639 107.9523 107.8991 107.8737 107.8655 107.8309 117.1095 127.5318 118.9127 113.5439 119.7445 121.3856 118.8341 119.5779 118.8696 121.5427 120.0614 119.6312 120.2923 119.1328 120.9644 119.9028 120.271 119.6247 120.1022 120.1563 119.6651 120.1778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 9 15 15 10 10 10 5 5 6 6 12 12 13 13 11 11 13 13 11 11 12 12 3 3 11 11 3 3 10 10 4 4 9 9 7 7 8 8 2 2 8 8 12 12 27 27 16 16 19 19 16 16 18 18 1 1 17 17 17 17 28 28 18 18 29 29 19 19 30 30 3 3 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 15 15 15 10 10 15 15 15 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 11 4 25 26 9 14 3 25 26 8 16 8 16 9 23 9 23 7 16 7 16 2 14 2 14 4 14 4 14 8 23 8 23 13 24 13 24 17 27 17 27 10 24 10 24 18 19 18 19 1 20 1 20 21 28 21 28 22 29 22 29 22 30 22 30 21 31 21 31 20 31 20 31 0.4178 -179.5585 -0.7749 115.5543 -117.0505 -0.5941 179.0779 0.8427 -115.5084 117.1462 135.7736 -45.6427 -48.2393 130.3444 178.7389 -2.4154 -1.1042 177.7415 134.9264 -43.6509 -45.2298 136.1929 -177.604 1.2021 2.5547 -178.6392 0.115 -179.5796 -179.9071 0.3983 -179.6811 1.4844 0.3452 -178.4892 -179.9928 -0.3569 -0.3566 179.2793 -2.0554 179.2702 176.4143 -2.2602 178.3533 -1.2839 -0.4323 179.9305 -119.0201 63.1828 59.7142 -118.0829 3.2537 -177.8999 -178.893 -0.0467 177.5606 -3.8482 -0.256 178.3351 179.2543 -0.6294 0.4 -179.4837 0.2017 179.6821 -178.3801 1.1003 -0.4528 179.8754 179.4321 -0.2397 0.1567 179.8268 -179.3213 0.3489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 186 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 31 31 31 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= 11026 NPrTT= 56404 LenC2= 9596 LenP2D= 31176. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 240 RedAO= T EigKep= 3.65D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00457 0.00636 0.01271 0.01602 0.01740 0.01802 0.01836 0.01956 0.02007 0.02017 0.02060 0.02096 0.02105 0.02109 0.02118 0.02136 0.02142 0.02150 0.02176 0.02202 0.02244 0.02484 0.02707 0.03110 0.07437 0.09132 0.09918 0.11450 0.11740 0.13551 0.15435 0.15765 0.15886 0.15995 0.16000 0.16005 0.16012 0.18293 0.19630 0.22006 0.22542 0.22635 0.23186 0.23823 0.24091 0.24353 0.24533 0.24831 0.24983 0.25026 0.25441 0.25528 0.26339 0.30683 0.32724 0.33095 0.33218 0.33750 0.33875 0.34113 0.34452 0.34610 0.34726 0.34815 0.34830 0.34873 0.35118 0.35934 0.39324 0.40738 0.41335 0.41882 0.42218 0.44825 0.45399 0.45735 0.45972 0.46686 0.47328 0.48258 0.48884 0.51617 0.55223 0.62710 0.69671 0.93517 RFO step: Lambda=-1.12721397D-09. 1 2 0.00040674 0.00000022 0.00000018 0.00000004 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 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 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 4.08897 3.69970 2.67381 2.81206 2.66587 2.81934 2.43596 2.44009 2.81757 2.70370 2.81618 2.68377 2.66745 2.62993 2.63785 2.06513 2.58765 2.67965 2.06214 2.08840 2.07972 2.79400 2.07899 2.69817 2.69680 2.66233 2.66213 2.06121 2.67256 2.06601 2.66805 2.06848 2.06947 1.83626 1.83506 2.16508 2.08576 2.03222 2.06599 2.07585 2.14132 1.92640 2.23034 2.12635 1.93093 2.22445 2.12754 2.06058 2.09966 2.12256 2.00348 2.13720 2.13141 2.09634 2.04160 2.14487 2.03111 2.12596 2.12610 1.87406 1.90476 1.90391 1.89938 1.90059 1.97835 2.33443 1.96463 1.98319 2.09331 2.14057 2.04341 2.10381 2.04763 2.13093 2.11642 2.06662 2.10007 2.08345 2.10063 2.09911 2.09937 2.08507 2.09873 2.09250 2.08423 2.10646 0.12064 -3.03641 -0.19051 1.86560 -2.24758 -0.11908 3.04691 0.19004 -1.86955 2.24927 2.63411 -0.66402 -0.52463 2.46042 -3.14050 -0.02836 0.01011 3.12225 2.04251 -0.94312 -1.10846 2.18909 3.09904 -0.01180 -0.03313 3.13922 -0.00079 3.11799 -3.12800 -0.00922 -3.12462 0.04683 -0.00009 -3.11182 3.12233 -0.01218 0.00764 -3.12688 0.08222 -3.00868 3.05592 -0.03499 -3.10889 0.02563 0.00285 3.13737 -2.32848 0.93293 0.76202 -2.25976 0.13534 -3.05076 -3.11953 -0.02245 3.02879 -0.10033 0.00379 -3.12533 3.12395 -0.01855 0.02550 -3.11699 0.01148 -3.13495 3.14036 -0.00607 -0.00939 3.13129 3.13310 -0.00940 -0.00872 3.13380 3.13775 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0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00010 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 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 0.00085 0.00064 -0.00133 -0.00135 -0.00131 -0.00082 -0.00063 0.00132 0.00132 0.00130 0.00015 0.00015 0.00014 0.00014 0.00001 0.00005 0.00002 0.00005 -0.00016 -0.00016 -0.00016 -0.00016 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00019 0.00018 0.00000 0.00021 0.00018 -0.00002 -0.00006 -0.00019 -0.00018 0.00002 0.00003 0.00005 0.00001 0.00005 0.00001 -0.00004 -0.00005 -0.00003 -0.00004 0.00002 0.00003 0.00006 0.00007 0.00004 0.00000 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 4.08897 3.69970 2.67383 2.81203 2.66589 2.81935 2.43596 2.44010 2.81756 2.70370 2.81619 2.68377 2.66746 2.62992 2.63784 2.06513 2.58764 2.67966 2.06214 2.08843 2.07969 2.79400 2.07899 2.69817 2.69679 2.66233 2.66213 2.06121 2.67256 2.06601 2.66805 2.06847 2.06947 1.83617 1.83496 2.16508 2.08576 2.03221 2.06599 2.07585 2.14131 1.92636 2.23036 2.12635 1.93090 2.22447 2.12755 2.06057 2.09966 2.12257 2.00348 2.13721 2.13141 2.09634 2.04160 2.14487 2.03110 2.12597 2.12609 1.87400 1.90478 1.90391 1.89939 1.90059 1.97836 2.33443 1.96463 1.98319 2.09333 2.14055 2.04342 2.10381 2.04763 2.13092 2.11642 2.06663 2.10007 2.08345 2.10063 2.09911 2.09937 2.08507 2.09873 2.09250 2.08423 2.10646 0.12149 -3.03578 -0.19184 1.86425 -2.24889 -0.11990 3.04628 0.19137 -1.86823 2.25057 2.63426 -0.66387 -0.52449 2.46057 -3.14049 -0.02832 0.01012 3.12230 2.04235 -0.94328 -1.10862 2.18893 3.09906 -0.01179 -0.03310 3.13923 -0.00080 3.11780 -3.12782 -0.00922 -3.12441 0.04701 -0.00011 -3.11188 3.12214 -0.01236 0.00766 -3.12685 0.08227 -3.00868 3.05597 -0.03498 -3.10893 0.02557 0.00283 3.13733 -2.32846 0.93295 0.76208 -2.25969 0.13538 -3.05076 -3.11950 -0.02245 3.02877 -0.10035 0.00377 -3.12534 3.12393 -0.01857 0.02552 -3.11698 0.01150 -3.13495 3.14038 -0.00607 -0.00941 3.13128 3.13309 -0.00941 -0.00872 3.13379 3.13777 -0.00291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.002176 0.000407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.106441e-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 1 2 3 3 4 4 5 6 7 8 8 8 9 9 10 11 12 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 18 13 9 15 10 15 7 7 12 11 12 13 10 11 14 23 16 14 24 25 26 17 27 18 19 20 21 28 22 29 22 30 31 2.1638 1.9578 1.4149 1.4881 1.4107 1.4919 1.2891 1.2912 1.491 1.4307 1.4903 1.4202 1.4116 1.3917 1.3959 1.0928 1.3693 1.418 1.0912 1.1051 1.1005 1.4785 1.1002 1.4278 1.4271 1.4088 1.4087 1.0907 1.4143 1.0933 1.4119 1.0946 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 5 5 6 11 11 12 3 3 10 4 4 9 8 8 9 7 7 8 2 2 8 10 10 13 3 3 3 4 4 25 12 12 17 16 16 18 1 1 17 17 17 21 18 18 22 19 19 22 20 20 21 3 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 15 6 12 12 12 13 13 10 11 11 9 14 14 9 23 23 8 16 16 8 14 14 13 24 24 4 25 26 25 26 26 17 27 27 18 19 19 17 20 20 21 28 28 22 29 29 22 30 30 21 31 31 105.2101 105.141 124.0498 119.505 116.4373 118.3723 118.9372 122.6884 110.3743 127.789 121.8307 110.634 127.4517 121.8993 118.0624 120.3014 121.614 114.7909 122.4523 122.1209 120.1113 116.9749 122.8918 116.3739 121.8084 121.8164 107.3759 109.1344 109.0859 108.8267 108.8955 113.3509 133.753 112.5649 113.6285 119.938 122.6459 117.079 120.5397 117.3206 122.0931 121.262 118.4088 120.3253 119.3728 120.3571 120.2701 120.2851 119.4658 120.2485 119.8912 119.4176 120.6912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 9 9 9 15 15 10 10 10 5 5 6 6 12 12 13 13 11 11 13 13 11 11 12 12 3 3 11 11 3 3 10 10 4 4 9 9 7 7 8 8 2 2 8 8 12 12 27 27 16 16 19 19 16 16 18 18 1 1 17 17 17 17 28 28 18 18 29 29 19 19 30 3 3 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 15 15 15 10 10 15 15 15 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 11 4 25 26 9 14 3 25 26 8 16 8 16 9 23 9 23 7 16 7 16 2 14 2 14 4 14 4 14 8 23 8 23 13 24 13 24 17 27 17 27 10 24 10 24 18 19 18 19 1 20 1 20 21 28 21 28 22 29 22 29 22 30 22 30 21 31 21 31 20 31 20 6.9121 -173.9737 -10.9153 106.8907 -128.777 -6.8229 174.575 10.8886 -107.1173 128.8738 150.9232 -38.0456 -30.0593 140.9718 -179.9376 -1.6251 0.579 178.8916 117.0272 -54.0369 -63.51 125.4258 177.5617 -0.6762 -1.8982 179.8639 -0.0451 178.6478 -179.2211 -0.5282 -179.0276 2.6832 -0.005 -178.2942 178.8965 -0.698 0.4375 -179.157 4.711 -172.3849 175.0911 -2.0047 -178.1262 1.4683 0.1634 179.7579 -133.4121 53.4527 43.6606 -129.4745 7.7544 -174.7959 -178.7359 -1.2863 173.5366 -5.7485 0.217 -179.0682 178.9889 -1.0628 1.4612 -178.5906 0.6579 -179.6195 179.9294 -0.3479 -0.5381 179.4094 179.5137 -0.5388 -0.4995 179.5537 179.7801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 464.97326999999984 AuxInfo=1/0/N:21,22,19,20,16,11,14,15,17,8,13,18,12,9,10,2,1,7,5,6,3,4/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:31IBrOOO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;s3;s4s9;s8s9;s7s8;s2s8;s10s13;s3s4;s12;s16;s1s17;s17;s18;s19;s20s21;s11;s14;s15;s15;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.160426 0.000000 6.206624 6.012029 0.000000 8.044485 5.347006 2.374576 0.000000 5.455676 3.019860 7.163987 7.421913 0.000000 5.344351 3.076824 6.026575 6.307213 2.163858 0.000000 4.936228 2.729296 6.071717 6.420107 1.220334 1.215016 0.000000 4.869231 2.832691 3.708024 4.136304 3.497001 2.858054 2.506021 0.000000 5.739110 4.642796 1.385154 2.305703 5.855209 4.807218 4.786724 2.374557 0.000000 6.981166 4.124830 2.305412 1.383559 6.047131 5.020266 5.054507 2.769781 1.431479 0.000000 4.523400 4.179782 2.478387 3.609650 4.743888 3.859545 3.687984 1.421885 1.374910 2.458970 0.000000 4.115689 3.046649 4.967915 5.610647 2.329118 2.320690 1.500037 1.475286 3.729082 4.244595 2.497693 0.000000 6.256483 1.901663 4.111128 3.690395 3.813496 3.192208 2.980115 1.398805 2.742727 2.356187 2.451006 2.492242 0.000000 7.240737 2.868590 3.610570 2.480710 5.202031 4.365476 4.344454 2.472898 2.457973 1.377333 2.899375 3.811316 1.410961 0.000000 7.657055 6.395919 1.467690 1.468335 8.052749 6.861354 6.979011 4.594881 2.280606 2.279663 3.629819 5.998511 4.572760 3.631927 0.000000 3.226921 4.180962 5.408812 6.408897 2.911735 3.425094 2.492380 2.475133 4.347665 5.103121 3.027497 1.342694 3.626908 4.857902 6.592970 0.000000 3.061591 5.122852 6.797943 7.875010 2.990452 4.012223 3.044691 3.874989 5.788655 6.561571 4.442387 2.524389 4.943796 6.247363 8.031215 1.470870 0.000000 2.116673 6.397393 7.237104 8.641759 4.144515 4.830917 4.088995 4.812040 6.418500 7.393270 5.061669 3.574514 6.032926 7.269550 8.587886 2.484624 1.401551 0.000000 4.379892 5.134895 7.903145 8.703032 2.730162 4.411071 3.326366 4.650184 6.784083 7.352194 5.490518 3.246336 5.443194 6.809222 9.035460 2.506978 1.403834 2.415138 0.000000 3.042182 7.458888 8.616071 10.025485 4.897256 5.816730 5.090898 6.137885 7.807844 8.764822 6.448520 4.820074 7.300634 8.582102 9.975522 3.772374 2.436384 1.390290 2.806253 0.000000 4.896835 6.406698 9.188043 10.082744 3.769541 5.474168 4.499490 6.013146 8.115267 8.733754 6.793735 4.580915 6.822142 8.197848 10.368805 3.783790 2.427554 2.780323 1.398396 2.425729 0.000000 4.364530 7.459049 9.503518 10.678447 4.738318 6.094927 5.259084 6.646088 8.562990 9.361906 7.202381 5.227023 7.638762 8.989936 10.791086 4.276054 2.805973 2.407162 2.424404 1.401532 1.397256 0.000000 3.575911 5.027597 2.811957 4.468657 5.009511 4.189878 3.987966 2.196919 2.163610 3.457851 1.089833 2.732053 3.443695 3.988958 4.186599 2.850368 4.106818 4.444737 5.333795 5.822328 6.530291 6.736603 0.000000 8.292654 3.011764 4.472205 2.818398 5.749969 4.989889 5.014937 3.462360 3.458519 2.167280 3.989093 4.686351 2.194409 1.089752 4.192755 5.775469 7.113474 8.209451 7.534927 9.487417 8.911753 9.797800 5.078605 0.000000 8.111650 6.996387 2.086107 2.086232 8.607842 7.189965 7.475818 5.238979 2.976337 2.974700 4.258846 6.619138 5.214169 4.258259 1.098499 7.283854 8.692371 9.174180 9.737461 10.551515 11.051286 11.419159 4.737905 4.743760 0.000000 8.127501 7.033558 2.085517 2.085525 8.736570 7.727834 7.721998 5.253352 2.986733 2.986029 4.272521 6.626959 5.234816 4.276834 1.098144 7.083695 8.515289 9.066001 9.506956 10.444322 10.834301 11.257399 4.759325 4.765490 1.874042 0.000000 3.110695 4.778210 4.918948 6.127855 3.971068 4.341203 3.490021 2.690870 4.028488 4.928901 2.805784 2.112015 3.894370 4.919418 6.149235 1.105601 2.164482 2.839900 3.255127 4.150693 4.442922 4.801314 2.481905 5.889824 6.914746 6.504049 0.000000 5.225942 4.372594 7.881072 8.384636 2.271980 4.234542 3.068336 4.424325 6.665322 7.027703 5.469230 3.129951 4.958867 6.318122 8.883003 2.729102 2.165389 3.408587 1.094750 3.900743 2.167577 3.417455 5.528273 6.927882 9.621223 9.347839 3.509841 0.000000 3.112307 8.443345 9.120194 10.700558 5.886535 6.608248 5.995519 6.943862 8.432796 9.487638 7.096011 5.696686 8.173489 9.411906 10.527835 4.648743 3.427820 2.164899 3.897990 1.091772 3.413592 2.163773 6.351488 10.356403 11.051172 10.988741 4.911162 4.992413 0.000000 5.987545 6.728590 10.059822 10.790863 4.150851 6.060720 5.080362 6.742188 8.929464 9.431594 7.642996 5.329596 7.396781 8.776484 11.178571 4.661345 3.413693 3.871093 2.157162 3.414702 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-0.02196 -0.12022 -0.00202 -0.18144 -0.04379 -0.08648 0.02006 0.03844 -0.07632 -0.01920 -0.06686 0.07381 -0.01647 0.06337 -0.00763 -0.01099 -0.04245 -0.00423 -0.02447 -0.00849 -0.01039 -0.00027 0.00016 -0.00898 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.03626 0.96847 0.97552 0.81284 1.05267 0.68832 0.44307 0.84070 0.02744 0.01774 0.02799 1.21475 0.79741 1.29702 1.04429 1.34133 0.41867 0.24156 0.51165 0.02625 0.01736 0.02203 1.13235 0.85930 0.95121 0.89817 0.96807 1.14215 1.32232 0.15690 0.35650 0.45664 1.13235 0.85929 0.95187 0.89795 1.08623 1.03077 1.31452 0.29726 0.21691 0.45073 1.13259 0.85890 0.98075 0.91804 0.97866 1.01489 1.35792 0.22398 0.27181 0.41608 1.13262 0.85888 0.98484 0.90889 1.13994 1.19607 1.00813 0.33802 0.36493 0.20286 1.15951 0.83056 0.89685 0.59102 0.98119 0.99147 1.00349 0.18397 0.23207 0.14308 1.17424 0.81389 0.74777 0.39812 0.89357 0.90842 0.83879 -0.09121 -0.44385 0.19785 1.17433 0.81389 0.77194 0.30455 0.93797 0.79183 0.85325 -0.06440 0.03411 0.20086 1.17435 0.81391 0.77502 0.30235 0.75865 0.96704 0.85212 0.01517 -0.03672 0.19339 1.17426 0.81400 0.74455 0.55718 0.91465 0.93324 0.80818 0.12646 0.17805 0.23349 1.17437 0.81375 0.76506 0.33165 0.92538 0.83876 0.81389 -0.08380 0.12446 -0.02079 1.17439 0.81382 0.73110 0.78748 0.91409 0.81552 0.84174 0.18840 -0.04326 0.26437 1.17426 0.81407 0.74605 0.52579 0.91108 0.93254 0.81630 0.07963 0.11113 0.21421 1.17459 0.81394 0.78028 0.61382 0.77552 0.70332 1.03120 0.05339 0.05562 0.21668 1.17435 0.81388 0.75045 0.58627 0.92430 0.82557 0.87244 0.04289 0.28234 0.19502 1.17429 0.81389 0.75405 0.38456 0.90752 0.91872 0.80567 -0.07599 -0.35467 0.17617 1.17447 0.81378 0.73886 0.75646 0.90894 0.82162 0.82334 0.15126 0.07096 0.29538 1.17440 0.81394 0.75982 0.53080 0.93109 0.93784 0.74359 0.04877 0.17471 0.21482 1.17436 0.81405 0.75710 0.50703 0.91000 0.94702 0.77292 -0.02335 0.10649 0.21239 1.17438 0.81412 0.75550 0.51605 0.92807 0.93732 0.75886 0.02741 0.08891 0.23945 1.17440 0.81412 0.75817 0.52063 0.94747 0.91347 0.75510 0.15631 -0.03994 0.23077 0.50897 0.20259 0.50756 0.21381 0.51557 0.23743 0.51581 0.23856 0.50565 0.19512 0.51001 0.20356 0.51448 0.23308 0.51676 0.24189 0.51694 0.24115 -1.3772 2.0730 -3.3021 4.1349 -116.0290 -148.6958 -158.4598 -6.6187 -0.7548 3.7027 25.0325 -7.6343 -17.3982 -6.6187 -0.7548 3.7027 -48.9038 -21.3026 -39.6862 -30.3441 39.2947 -28.0348 -41.1057 3.1473 -9.6222 14.0919 -7269.0844 -3150.0897 -708.8783 -687.1375 99.4098 -369.2059 309.7853 101.8173 315.0831 -1831.9981 -1588.0895 -675.2898 93.6095 3.3294 -146.6046 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 0 464.97326999999984 AuxInfo=1/0/N:21,22,19,20,16,11,14,15,17,8,13,18,12,9,10,2,1,7,5,6,3,4/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:31IBrOOO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;s3;s4s9;s8s9;s7s8;s2s8;s10s13;s3s4;s12;s16;s1s17;s17;s18;s19;s20s21;s11;s14;s15;s15;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.466852 0.000000 6.072882 6.126208 0.000000 7.959541 5.407871 2.401304 0.000000 5.696147 3.794489 7.241460 7.695667 0.000000 5.925424 3.641843 5.750010 6.159534 2.278790 0.000000 5.263739 3.316588 5.998258 6.493929 1.289055 1.291239 0.000000 4.996837 2.939339 3.776584 4.206564 3.648095 2.774821 2.511438 0.000000 5.696431 4.729725 1.414919 2.320791 5.971687 4.568263 4.739755 2.420174 0.000000 6.930581 4.187180 2.320596 1.410716 6.300484 4.875528 5.113012 2.809945 1.411555 0.000000 4.569335 4.272024 2.520322 3.639589 4.771262 3.611447 3.574841 1.430737 1.391699 2.449789 0.000000 4.352764 3.237542 5.025927 5.693739 2.403720 2.367417 1.490995 1.490260 3.775242 4.300062 2.508843 0.000000 6.371306 1.957798 4.173077 3.745482 4.190285 3.275628 3.182150 1.420192 2.772665 2.391203 2.455656 2.554190 0.000000 7.258234 2.891759 3.644955 2.516653 5.569309 4.360751 4.506723 2.492981 2.454261 1.395889 2.883201 3.866299 1.418010 0.000000 7.543458 6.488054 1.488077 1.491932 8.198169 6.573311 6.942811 4.669704 2.306765 2.305527 3.671264 6.072107 4.637160 3.673951 0.000000 3.323287 4.264156 5.508114 6.489770 2.955538 3.548421 2.507829 2.503193 4.428555 5.154231 3.100754 1.369323 3.645936 4.877927 6.709608 0.000000 3.140120 5.342828 6.852062 7.960432 3.095219 4.340168 3.198939 3.944434 5.853632 6.629799 4.499090 2.619400 5.039425 6.324419 8.119144 1.478521 0.000000 2.163788 6.683104 7.209890 8.657778 4.344691 5.369517 4.379501 4.910361 6.436990 7.414571 5.109430 3.746814 6.148068 7.329750 8.591511 2.516296 1.427808 0.000000 4.462669 5.418249 8.051918 8.908184 2.847322 4.725987 3.489629 4.773910 6.937182 7.530568 5.606344 3.349139 5.620968 6.994572 9.232995 2.549317 1.427083 2.435222 0.000000 3.076538 7.813309 8.592768 10.064748 5.149135 6.461739 5.449500 6.268945 7.844929 8.816438 6.515348 5.020017 7.463185 8.686821 9.987904 3.821584 2.482124 1.408843 2.827142 0.000000 4.971630 6.753624 9.310950 10.278295 3.965408 5.941124 4.763348 6.158941 8.259132 8.911095 6.910935 4.726414 7.029462 8.400690 10.544425 3.836090 2.471377 2.808921 1.408740 2.446158 0.000000 4.419892 7.840972 9.553808 10.802681 4.991729 6.708663 5.608241 6.798991 8.659585 9.486050 7.302214 5.418018 7.842593 9.159433 10.887131 4.335595 2.861372 2.437117 2.446221 1.414260 1.411870 0.000000 3.639453 5.134362 2.838152 4.494031 4.894593 3.876904 3.772624 2.195227 2.173832 3.445913 1.092819 2.715486 3.450357 3.975832 4.217630 2.940462 4.144342 4.480323 5.406685 5.864587 6.600605 6.796993 0.000000 8.308895 2.995278 4.498041 2.835477 6.206797 5.066863 5.247806 3.483715 3.449691 2.178312 3.974404 4.751261 2.198433 1.091236 4.222108 5.787505 7.198093 8.276941 7.738777 9.606463 9.140483 9.990131 5.067060 0.000000 8.090049 7.009872 2.124569 2.123989 8.565013 6.729150 7.283488 5.223249 2.952609 2.949953 4.230380 6.590970 5.193255 4.233202 1.105133 7.330303 8.716095 9.177760 9.825859 10.566350 11.135651 11.473340 4.706833 4.718768 0.000000 7.953016 7.242665 2.120509 2.121441 9.064836 7.562452 7.834159 5.460717 3.106320 3.103629 4.428579 6.842983 5.426010 4.426761 1.100540 7.341362 8.728264 9.119243 9.876182 10.496842 11.159325 11.443720 4.895827 4.887901 1.843000 0.000000 3.011929 4.649437 4.968646 6.076532 4.023567 4.344866 3.444572 2.595874 4.025802 4.839845 2.822903 2.059500 3.736968 4.761658 6.200324 1.100155 2.168010 2.769477 3.351435 4.116925 4.520593 4.831077 2.613811 5.705653 6.927676 6.701680 0.000000 5.309738 4.622900 8.096976 8.664905 2.299346 4.372035 3.112456 4.544885 6.867262 7.266742 5.604129 3.173716 5.150215 6.549811 9.156360 2.760593 2.169656 3.422679 1.090744 3.917870 2.173921 3.435892 5.609998 7.183288 9.742456 9.840469 3.641624 0.000000 3.112575 8.807350 9.030293 10.678169 6.153455 7.311673 6.379476 7.066244 8.424292 9.492122 7.137937 5.904137 8.323081 9.485438 10.468779 4.691492 3.468854 2.176459 3.920374 1.093284 3.438714 2.180412 6.373676 10.443509 11.031147 10.923163 4.842033 5.011106 0.000000 6.066186 7.081092 10.217814 11.033564 4.329178 6.485127 5.319163 6.893207 9.101156 9.648021 7.771959 5.458394 7.623006 9.015857 11.397593 4.712942 3.456214 3.903467 2.167879 3.440178 1.094590 2.179109 7.546405 9.671510 11.986150 12.033075 5.443112 2.497932 4.346869 0.000000 5.246029 8.858284 10.607968 11.892345 5.928538 7.704808 6.627333 7.892973 9.740848 10.579681 8.384297 6.504087 8.926331 10.249136 11.956562 5.430231 3.956465 3.427217 3.441940 2.172749 2.184263 1.095115 7.849006 11.069434 12.539170 12.498466 5.898934 4.346162 2.503283 2.522234 0.000000 0.2195379 0.1105575 0.0781746 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 11026 NPrTT= 56404 LenC2= 9532 LenP2D= 30829. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 240 RedAO= T EigKep= 4.11D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 231 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -955.710816903028 -955.671367779564 0.039449123464 -956.010071562455 -0.338703782891 -955.888135560653 0.121936001802 -956.074089118496 -0.185953557842 -956.098830930733 -0.024741812237 -956.100451924896 -0.001620994163 -956.101016227117 -0.000564302220 -956.101085332660 -0.000069105544 -956.101086825766 -0.000001493106 -956.101087235917 -0.000000410151 -956.101087270842 -0.000000034925 -956.101087275768 -0.000000004925 -956.101087276094 -0.000000000326 -956.101087276212 -0.000000000118 -956.101087276240 -0.000000000028 -956.101087276 16 9.362770817288e+02 -5.461409543661e+03 1.949498311752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194292 IEndB= 194292 NGot= 402653184 MDV= 402533373 LenX= 402533373 LenY= 402475332 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. Fock matrices will be formed incrementally for 20 cycles. -5.41824338e-01 8.15566129e-01 -1.29914172e+00 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 53 35 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.005718029 0.012517277 0.001514456 -0.012734447 -0.034353874 -0.005105380 0.000117406 0.016163468 -0.002783380 -0.014029123 -0.007972367 -0.000022303 0.068537017 -0.059462486 -0.011931497 -0.043162334 0.022177310 0.086667490 -0.002426891 0.049355384 -0.056774113 0.013188853 0.006126723 0.003288242 -0.006572724 -0.017246553 0.001398815 0.014344614 0.014678684 -0.001426173 0.003962446 0.000389853 -0.001028579 -0.023508021 -0.004048101 -0.004104101 -0.008090713 0.000065905 0.001815891 0.000058780 -0.008936726 0.002129025 -0.005759069 0.005106099 -0.001197072 0.012835953 0.007283410 -0.012035507 -0.010380561 -0.002661550 0.001342052 -0.000933249 0.004950337 -0.002208187 0.002200149 -0.013367570 -0.002103324 0.012357514 0.009315149 0.001095945 0.004544426 -0.010191082 -0.001965362 0.010147515 0.001049041 0.000465903 0.001224041 0.000997323 0.000328631 -0.000545822 -0.000661685 -0.000021229 -0.005932556 0.003569782 -0.002485239 -0.006209306 0.004127929 0.000192651 -0.003868060 -0.002335049 0.006767042 0.001302337 0.003565145 -0.001935484 0.000138759 0.001280178 0.000312040 0.001447245 -0.002302896 -0.000357811 0.003463849 0.000820944 0.000166560 0.086667490 0.017716775 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -956.134850330450 -956.134907345754 -0.000057015304 -956.134906224286 0.000001121467 -956.134906904048 -0.000000679762 -956.134907729203 -0.000000825155 -956.134908062232 -0.000000333028 -956.134908067365 -0.000000005134 -956.134908068147 -0.000000000782 -956.134908068187 -0.000000000040 -956.134908068196 -0.000000000009 -956.134908068 10 9.349860319073e+02 -5.392098832052e+03 1.915716718622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194292 IEndB= 194292 NGot= 402653184 MDV= 402533373 LenX= 402533373 LenY= 402475332 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.832843 -18.830484 -18.801597 -18.800796 -14.210391 -10.035594 -9.996501 -9.992412 -9.988469 -9.982748 -9.975032 -9.957324 -9.956114 -9.955360 -9.942667 -9.940969 -9.935179 -9.933219 -9.929718 -9.926694 -1.110301 -1.050386 -0.967070 -0.954727 -0.832179 -0.813458 -0.784343 -0.767878 -0.727447 -0.713309 -0.705761 -0.699705 -0.656282 -0.643367 -0.638261 -0.595047 -0.587507 -0.571961 -0.555090 -0.521707 -0.497554 -0.494085 -0.485815 -0.481711 -0.473567 -0.460285 -0.450232 -0.440571 -0.435675 -0.426781 -0.418558 -0.415108 -0.405375 -0.390222 -0.384546 -0.380147 -0.367048 -0.354912 -0.343778 -0.338334 -0.337130 -0.330549 -0.325712 -0.319388 -0.293165 -0.277926 -0.272554 -0.267108 -0.265819 -0.258684 -0.251621 -0.246724 -0.238583 -0.230363 -0.227655 -0.203632 -0.138667 -0.086664 -0.082691 -0.065071 -0.060794 -0.060132 -0.055417 -0.027621 0.009417 0.025332 0.032164 0.034704 0.040157 0.042816 0.051399 0.054855 0.056318 0.069434 0.074691 0.089408 0.096095 0.106748 0.117297 0.121694 0.124698 0.139994 0.145779 0.157223 0.163219 0.166602 0.171220 0.177584 0.184339 0.190415 0.195624 0.208742 0.219583 0.220763 0.223276 0.229866 0.235232 0.239396 0.252815 0.267717 0.270993 0.279907 0.291941 0.295087 0.295472 0.306095 0.315216 0.324878 0.330978 0.332196 0.342259 0.345976 0.351342 0.355637 0.359203 0.367356 0.370671 0.375935 0.377741 0.382496 0.389702 0.393808 0.399245 0.411990 0.414693 0.417270 0.417686 0.421515 0.428839 0.437049 0.447177 0.449664 0.455949 0.469222 0.473973 0.477403 0.506635 0.515116 0.527520 0.533736 0.549470 0.564715 0.568128 0.584239 0.591708 0.594481 0.597093 0.607804 0.611823 0.640587 0.650929 0.669864 0.692592 0.705876 0.733998 0.737255 0.742493 0.759512 0.764859 0.794675 0.799217 0.811527 0.817812 0.825214 0.842516 0.851890 0.872853 0.886008 0.893039 0.914411 0.922200 0.943158 0.955366 0.975227 0.981223 0.996178 1.014198 1.025485 1.054471 1.075054 1.088206 1.107067 1.120787 1.130065 1.149784 1.151625 1.179765 1.207983 1.265199 1.293305 1.330540 1.367177 1.420370 1.469646 1.583156 1.710697 1.736330 1.751770 8.035650 13.337521 22.227839 22.355859 22.436449 22.466425 22.512215 22.541455 22.544935 22.570805 22.632686 22.643151 22.652389 22.681249 22.705065 22.758077 22.764748 31.325882 41.462779 41.505562 41.524504 41.551298 29.116279 29.116332 29.116251 29.116707 22.047050 15.959547 15.953666 15.953408 15.954211 15.956466 15.956494 15.953543 15.954321 15.954838 15.953942 15.953659 15.954777 15.955860 15.954353 15.955429 2.499350 2.306767 2.815468 2.824457 1.485571 1.481956 1.701850 0.955462 1.589915 1.438211 1.765245 1.573926 1.592473 1.213168 1.739791 1.786674 1.556057 1.625986 1.491421 1.886223 1.976982 1.594074 1.343262 1.292420 1.543484 1.689731 1.647774 2.060247 1.524100 1.292017 1.595184 1.397551 1.513467 1.480580 1.104677 1.186170 1.445967 1.017355 2.235704 1.634111 1.533057 2.224675 1.270825 1.211012 1.260560 0.932411 1.677953 1.269305 1.350686 2.027909 1.039819 1.560663 1.419458 1.693885 1.403861 1.874976 2.401037 1.742719 1.346058 1.544367 1.424089 1.604301 1.608755 1.784467 2.137301 1.082880 1.227465 0.489637 0.621944 0.600699 0.913487 0.770040 1.825013 1.669991 1.775677 1.434491 2.347026 1.271007 1.460316 1.205140 1.700076 1.407268 1.667293 1.986963 1.677055 1.487900 1.488964 1.945641 1.953118 1.078430 1.974183 1.051138 1.208581 2.308128 1.348656 1.695792 1.870922 1.559789 1.346814 1.772513 1.391922 1.505756 1.559548 1.581311 1.479595 1.173903 1.658951 1.658154 1.594038 1.753011 1.556508 2.191980 1.717242 1.676554 1.998478 1.926237 2.050003 2.011586 1.717844 1.692102 1.678272 1.775356 2.006623 1.935715 1.936968 1.757149 1.901894 1.996585 1.596317 1.712878 1.620942 1.896784 1.831608 2.006435 2.197670 1.773157 1.706630 1.839564 2.055055 2.382368 2.605807 2.251288 2.239057 2.619685 2.466647 2.604651 2.945513 2.570770 2.174892 1.872509 2.545844 2.494739 2.228960 2.219418 2.593725 2.310479 2.143157 2.258603 1.800041 2.484246 2.510980 2.396081 2.447934 2.643987 2.622795 2.331145 2.368990 2.700935 2.869278 2.869179 2.769859 2.784051 2.692942 2.907872 2.895827 2.852615 2.851041 2.908636 2.652722 2.643757 2.885261 2.994009 2.627187 2.952203 2.337650 2.946047 2.624100 2.561281 2.864927 2.759815 2.887606 3.546720 2.923999 3.043383 4.950568 5.322521 5.484622 5.385494 3.540550 2.881882 57.396425 57.405249 57.394571 57.401922 57.396706 57.401910 57.402796 57.397316 57.397828 57.393852 57.388838 57.393741 57.398738 57.380405 57.380021 80.066161 105.849979 105.845182 105.838290 105.838537 9.349860319073D+02 PT9026.700S 2018-02-20T19:37:03.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 I Br O O O O N C C C C C C C C C C C C C C C H H H H H H H H H 0.108972 0.067701 -0.243607 -0.237879 -0.153624 -0.135176 -0.013215 0.562411 0.181657 0.184721 -0.484058 0.317245 -0.487646 -0.325071 -0.218362 -0.467497 0.495800 -0.555083 -0.329777 -0.178005 -0.240074 -0.230501 0.288438 0.278627 0.247006 0.245630 0.299235 0.286431 0.252440 0.241349 0.241911 0.00000 -10.03559 -9.99650 -9.99241 -9.98847 -9.98275 -9.97503 -9.95732 -9.95611 -9.95536 -9.94267 -9.94097 -9.93518 -9.93322 -9.92972 -9.92669 -1.11030 -1.05039 -0.96707 -0.95473 -0.83218 -0.81346 -0.78434 -0.76788 -0.72745 -0.71331 -0.70576 -0.69971 -0.65628 -0.64337 -0.63826 -0.59505 -0.58751 -0.57196 -0.55509 -0.52171 -0.49755 -0.49408 -0.48582 -0.48171 -0.47357 -0.46029 -0.45023 -0.44057 -0.43568 -0.42678 -0.41856 -0.41511 -0.40538 -0.39022 -0.38455 -0.38015 -0.36705 -0.35491 -0.34378 -0.33833 -0.33713 -0.33055 -0.32571 -0.31939 -0.29316 -0.27793 -0.27255 -0.26711 -0.26582 -0.25868 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6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.03754 0.96524 0.96404 0.80891 1.05676 0.68260 0.46102 0.85083 0.02501 0.01509 0.02788 1.21507 0.79347 1.31670 0.98050 1.36290 0.47551 0.21478 0.54257 0.02576 0.01565 0.02219 1.13242 0.85924 0.95486 0.90990 0.95987 1.11549 1.32925 0.17453 0.35481 0.46783 1.13242 0.85924 0.95550 0.90984 1.08099 1.00545 1.31718 0.31323 0.21750 0.46280 1.13275 0.85881 0.99014 0.93572 0.93131 1.00197 1.35619 0.22249 0.31978 0.44548 1.13278 0.85880 0.99325 0.93463 1.08891 1.13074 1.05949 0.31355 0.38298 0.28625 1.15968 0.83048 0.89578 0.64585 0.94912 0.96828 0.98705 0.10929 0.25409 0.16584 1.17428 0.81394 0.74647 0.42256 0.88363 0.90103 0.83363 -0.11273 -0.36432 0.20236 1.17436 0.81392 0.77026 0.31493 0.93599 0.77825 0.85589 -0.05411 0.01726 0.19899 1.17438 0.81392 0.77327 0.32457 0.75791 0.96412 0.84145 0.01616 -0.05530 0.19944 1.17431 0.81400 0.74649 0.56404 0.90860 0.92958 0.79845 0.12192 0.17174 0.23503 1.17441 0.81381 0.76208 0.40075 0.92554 0.83939 0.78997 -0.07532 0.14802 -0.02039 1.17448 0.81384 0.73316 0.79031 0.90638 0.78326 0.83692 0.15590 -0.04049 0.27294 1.17429 0.81408 0.74779 0.53349 0.90645 0.92731 0.81025 0.06839 0.09810 0.22194 1.17463 0.81397 0.77859 0.62386 0.76223 0.69937 1.02824 0.05487 0.05448 0.21337 1.17441 0.81386 0.75600 0.57859 0.92041 0.80354 0.87463 0.00364 0.27639 0.17845 1.17435 0.81393 0.75481 0.41435 0.89821 0.90274 0.80183 -0.09062 -0.35601 0.18795 1.17456 0.81380 0.74181 0.75157 0.88942 0.80939 0.81115 0.15483 0.08992 0.29634 1.17443 0.81396 0.76164 0.54441 0.92055 0.93950 0.73522 0.03449 0.18530 0.20970 1.17440 0.81407 0.75755 0.51991 0.89816 0.94619 0.76879 -0.03957 0.11173 0.21867 1.17440 0.81413 0.75523 0.52891 0.92324 0.93063 0.75660 0.04460 0.07256 0.24019 1.17444 0.81413 0.75929 0.53324 0.94278 0.90738 0.74691 0.14936 -0.03695 0.23191 0.50777 0.20678 0.50676 0.21495 0.51338 0.24368 0.51382 0.23896 0.50737 0.21613 0.51032 0.20386 0.51308 0.23410 0.51419 0.24490 0.51408 0.24436 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 I Br O O O O N C C C C C C C C C C C C C C C H H H H H H H H H 0.105080 0.034891 -0.258197 -0.254152 -0.194641 -0.181365 0.034524 0.499165 0.194259 0.190061 -0.464150 0.241753 -0.426710 -0.302096 -0.203612 -0.379904 0.498466 -0.532795 -0.319198 -0.169903 -0.240487 -0.222501 0.285446 0.278291 0.242933 0.247223 0.276503 0.285819 0.252820 0.240913 0.241563 0.00000 -1.70506856e-01 9.64169997e-01 -1.33299046e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4334 2.4507 -3.3881 4.2039 -113.2023 -147.8340 -162.1981 -7.2717 -3.4507 4.5516 27.8758 -6.7559 -21.1199 -7.2717 -3.4507 4.5516 -11.9166 -6.3876 15.0921 -25.7030 51.3014 -7.7220 -33.0187 15.7018 -0.6746 5.9265 -7312.5392 -3326.2412 -848.9949 -741.3267 19.1784 -409.7992 343.5860 154.7408 383.7122 -1850.1856 -1666.5885 -743.0848 85.2286 35.8653 -149.1972 0 -956.1349081 6.428E-9 3.215E-6 20.7250095,-5.0228585,-15.702151,-5.4063081,-2.5655133,3.3840392 C01 [X(C15H9Br1I1N1O4)] -0.1705069 0.96417 -1.3329905 @ -0.000001715 0.000001571 -0.000000656 -0.000000143 -0.000002085 0.000000099 -0.000004988 -0.000004636 -0.000009468 0.000000620 -0.000006356 -0.000008670 -0.000000836 0.000004123 0.000001943 -0.000007899 0.000003653 0.000007619 0.000010316 -0.000000196 -0.000006478 -0.000000031 -0.000003349 -0.000001630 0.000002821 -0.000005459 0.000000021 0.000002943 -0.000003804 0.000000353 -0.000002794 0.000001590 0.000000274 0.000001421 0.000001722 0.000002994 0.000002511 -0.000000809 0.000000132 -0.000002486 0.000000043 -0.000000971 0.000002161 0.000003567 0.000002428 -0.000004290 -0.000001367 0.000000153 0.000004275 0.000001699 0.000002173 0.000000898 0.000002403 -0.000000790 -0.000001876 0.000002717 0.000002301 -0.000000263 0.000001501 0.000002053 0.000000742 0.000002339 0.000002648 -0.000000747 0.000002962 0.000001881 -0.000000571 -0.000000878 -0.000001768 0.000002135 -0.000002907 -0.000000578 -0.000003056 -0.000002846 -0.000004180 -0.000001219 -0.000004526 -0.000002837 0.000000389 -0.000001405 -0.000000341 0.000001565 0.000001301 0.000003076 -0.000000973 0.000002638 0.000001287 0.000001139 0.000003227 0.000003823 -0.000000050 0.000003569 0.000003109 464.97326999999984 AuxInfo=1/0/N:21,22,19,20,16,11,14,15,17,8,13,18,12,9,10,2,1,7,5,6,3,4/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:31IBrOOO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;s3;s4s9;s8s9;s7s8;s2s8;s10s13;s3s4;s12;s16;s1s17;s17;s18;s19;s20s21;s11;s14;s15;s15;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000259683 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H9BrINO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 464.97326999999984 0 1 AuxInfo=1/0/N:21,22,19,20,16,11,14,15,17,8,13,18,12,9,10,2,1,7,5,6,3,4/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:31IBrOOO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;s3;s4s9;s8s9;s7s8;s2s8;s10s13;s3s4;s12;s16;s1s17;s17;s18;s19;s20s21;s11;s14;s15;s15;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19585.inp" -scrdir="/scratch/" chk=000259683-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259683 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 31 127 79 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 5 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000177 0.000049 0.131417 0.030773 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.376558e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1585.2611917357 240 554 240 76 76 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 31 31 31 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 0 464.97326999999984 AuxInfo=1/0/N:21,22,19,20,16,11,14,15,17,8,13,18,12,9,10,2,1,7,5,6,3,4/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:31IBrOOO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;s3;s4s9;s8s9;s7s8;s2s8;s10s13;s3s4;s12;s16;s1s17;s17;s18;s19;s20s21;s11;s14;s15;s15;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.466853 0.000000 6.072882 6.126209 0.000000 7.959541 5.407871 2.401304 0.000000 5.696146 3.794488 7.241459 7.695666 0.000000 5.925424 3.641843 5.750011 6.159534 2.278790 0.000000 5.263739 3.316588 5.998258 6.493929 1.289054 1.291239 0.000000 4.996837 2.939340 3.776584 4.206564 3.648094 2.774821 2.511438 0.000000 5.696431 4.729726 1.414919 2.320791 5.971686 4.568262 4.739755 2.420174 0.000000 6.930581 4.187180 2.320597 1.410716 6.300483 4.875528 5.113012 2.809945 1.411556 0.000000 4.569335 4.272024 2.520323 3.639589 4.771261 3.611446 3.574841 1.430736 1.391699 2.449789 0.000000 4.352764 3.237542 5.025928 5.693739 2.403719 2.367417 1.490995 1.490260 3.775242 4.300062 2.508843 0.000000 6.371305 1.957799 4.173077 3.745481 4.190284 3.275628 3.182149 1.420192 2.772665 2.391202 2.455655 2.554190 0.000000 7.258234 2.891759 3.644956 2.516653 5.569308 4.360751 4.506722 2.492981 2.454262 1.395889 2.883201 3.866299 1.418010 0.000000 7.543458 6.488054 1.488077 1.491932 8.198168 6.573311 6.942811 4.669705 2.306766 2.305528 3.671265 6.072107 4.637160 3.673951 0.000000 3.323288 4.264156 5.508115 6.489770 2.955537 3.548421 2.507828 2.503193 4.428555 5.154231 3.100754 1.369323 3.645935 4.877927 6.709609 0.000000 3.140120 5.342828 6.852062 7.960432 3.095218 4.340168 3.198940 3.944434 5.853632 6.629799 4.499090 2.619400 5.039425 6.324419 8.119144 1.478521 0.000000 2.163787 6.683104 7.209890 8.657778 4.344691 5.369517 4.379501 4.910360 6.436989 7.414570 5.109430 3.746813 6.148067 7.329750 8.591511 2.516296 1.427808 0.000000 4.462669 5.418250 8.051918 8.908183 2.847321 4.725987 3.489630 4.773910 6.937182 7.530568 5.606344 3.349139 5.620968 6.994572 9.232995 2.549317 1.427083 2.435222 0.000000 3.076539 7.813309 8.592768 10.064748 5.149134 6.461739 5.449499 6.268944 7.844929 8.816438 6.515348 5.020016 7.463185 8.686821 9.987904 3.821584 2.482124 1.408843 2.827141 0.000000 4.971630 6.753624 9.310950 10.278295 3.965408 5.941124 4.763348 6.158941 8.259132 8.911095 6.910935 4.726415 7.029462 8.400690 10.544426 3.836090 2.471377 2.808922 1.408740 2.446158 0.000000 4.419892 7.840973 9.553808 10.802681 4.991729 6.708663 5.608241 6.798991 8.659584 9.486050 7.302214 5.418018 7.842593 9.159433 10.887131 4.335595 2.861372 2.437118 2.446221 1.414260 1.411869 0.000000 3.639452 5.134363 2.838152 4.494031 4.894593 3.876905 3.772624 2.195227 2.173831 3.445914 1.092819 2.715486 3.450357 3.975833 4.217630 2.940462 4.144342 4.480323 5.406684 5.864586 6.600605 6.796993 0.000000 8.308895 2.995278 4.498041 2.835477 6.206796 5.066864 5.247806 3.483716 3.449692 2.178312 3.974404 4.751261 2.198434 1.091236 4.222108 5.787506 7.198093 8.276941 7.738777 9.606463 9.140483 9.990131 5.067060 0.000000 8.090049 7.009873 2.124569 2.123989 8.565012 6.729150 7.283488 5.223250 2.952610 2.949953 4.230381 6.590970 5.193255 4.233202 1.105132 7.330303 8.716095 9.177760 9.825859 10.566350 11.135652 11.473340 4.706833 4.718768 0.000000 7.953016 7.242665 2.120509 2.121441 9.064835 7.562452 7.834159 5.460717 3.106320 3.103629 4.428579 6.842983 5.426010 4.426761 1.100540 7.341362 8.728264 9.119242 9.876181 10.496842 11.159325 11.443719 4.895826 4.887901 1.843000 0.000000 3.011930 4.649437 4.968646 6.076531 4.023567 4.344866 3.444572 2.595873 4.025802 4.839845 2.822903 2.059500 3.736968 4.761658 6.200324 1.100156 2.168010 2.769477 3.351435 4.116925 4.520594 4.831077 2.613811 5.705653 6.927676 6.701680 0.000000 5.309739 4.622900 8.096976 8.664904 2.299346 4.372035 3.112456 4.544884 6.867262 7.266741 5.604129 3.173716 5.150215 6.549810 9.156360 2.760593 2.169656 3.422680 1.090745 3.917870 2.173921 3.435893 5.609998 7.183288 9.742456 9.840469 3.641624 0.000000 3.112575 8.807350 9.030293 10.678169 6.153454 7.311672 6.379475 7.066243 8.424291 9.492122 7.137937 5.904137 8.323080 9.485438 10.468779 4.691491 3.468854 2.176459 3.920373 1.093284 3.438714 2.180412 6.373675 10.443509 11.031147 10.923162 4.842033 5.011106 0.000000 6.066186 7.081092 10.217813 11.033563 4.329177 6.485126 5.319162 6.893206 9.101156 9.648020 7.771959 5.458393 7.623005 9.015856 11.397593 4.712942 3.456213 3.903467 2.167879 3.440177 1.094590 2.179109 7.546405 9.671510 11.986150 12.033075 5.443112 2.497932 4.346868 0.000000 5.246029 8.858284 10.607968 11.892345 5.928538 7.704808 6.627333 7.892972 9.740847 10.579681 8.384296 6.504086 8.926330 10.249135 11.956562 5.430230 3.956465 3.427216 3.441939 2.172748 2.184263 1.095115 7.849005 11.069434 12.539169 12.498465 5.898934 4.346162 2.503282 2.522234 0.000000 C15H9BrINO4 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 0 464.97326999999984 AuxInfo=1/0/N:21,22,19,20,16,11,14,15,17,8,13,18,12,9,10,2,1,7,5,6,3,4/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,20.1/rA:31IBrOOO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s5s6;;s3;s4s9;s8s9;s7s8;s2s8;s10s13;s3s4;s12;s16;s1s17;s17;s18;s19;s20s21;s11;s14;s15;s15;s16;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2195378 0.1105575 0.0781746 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= 11026 NPrTT= 56404 LenC2= 9532 LenP2D= 30829. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 240 RedAO= T EigKep= 4.11D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -955.747367929766 -955.874621300346 -0.127253370580 -956.069482902959 -0.194861602612 -955.188267015860 0.881215887099 -956.037641635603 -0.849374619743 -956.122525428893 -0.084883793290 -956.127438928590 -0.004913499696 -956.134515589339 -0.007076660750 -956.134906420243 -0.000390830904 -956.134929684590 -0.000023264347 -956.134932666936 -0.000002982345 -956.134933182863 -0.000000515927 -956.134933231385 -0.000000048522 -956.134933237611 -0.000000006226 -956.134933237909 -0.000000000298 -956.134933238015 -0.000000000106 -956.134933238004 0.000000000011 -956.134933238 17 9.349862873275e+02 -5.392099284393e+03 1.915716872092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194680 IEndB= 194680 NGot= 402653184 MDV= 402532985 LenX= 402532985 LenY= 402474944 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652630 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 95 vectors produced by pass 0 Test12= 1.30D-14 1.04D-09 XBig12= 8.74D+02 1.13D+01. AX will form 95 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.30D-14 1.04D-09 XBig12= 5.96D+02 7.26D+00. 93 vectors produced by pass 2 Test12= 1.30D-14 1.04D-09 XBig12= 2.55D+00 2.42D-01. 93 vectors produced by pass 3 Test12= 1.30D-14 1.04D-09 XBig12= 4.15D-03 4.53D-03. 91 vectors produced by pass 4 Test12= 1.30D-14 1.04D-09 XBig12= 1.04D-06 8.00D-05. 23 vectors produced by pass 5 Test12= 1.30D-14 1.04D-09 XBig12= 1.10D-10 8.24D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.04D-09 XBig12= 1.06D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 491 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.328 -37.521 292.761 -13.680 10.923 109.112 596.677 -69.386 613.925 -56.898 37.976 209.531 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3836.600S 2018-02-20T19:53:13.000+01:00 -18.83285 -18.83048 -18.80161 -18.80081 -14.21040 -10.03559 -9.99650 -9.99240 -9.98848 -9.98274 -9.97504 -9.95733 -9.95610 -9.95536 -9.94265 -9.94096 -9.93518 -9.93322 -9.92972 -9.92670 -1.11031 -1.05039 -0.96707 -0.95473 -0.83217 -0.81346 -0.78434 -0.76786 -0.72745 -0.71331 -0.70576 -0.69970 -0.65628 -0.64336 -0.63826 -0.59504 -0.58750 -0.57196 -0.55509 -0.52171 -0.49756 -0.49408 -0.48581 -0.48171 -0.47356 -0.46028 -0.45023 -0.44057 -0.43568 -0.42678 -0.41855 -0.41511 -0.40538 -0.39022 -0.38454 -0.38015 -0.36704 -0.35491 -0.34378 -0.33833 -0.33713 -0.33055 -0.32571 -0.31939 -0.29317 -0.27792 -0.27255 -0.26709 -0.26579 -0.25869 -0.25164 -0.24674 -0.23858 -0.23037 -0.22766 -0.20363 -0.13867 -0.08666 -0.08269 -0.06507 -0.06079 -0.06012 -0.05541 -0.02762 0.00942 0.02534 0.03216 0.03465 0.04014 0.04280 0.05138 0.05478 0.05630 0.06942 0.07469 0.08941 0.09609 0.10675 0.11730 0.12169 0.12470 0.13998 0.14578 0.15723 0.16322 0.16662 0.17123 0.17758 0.18433 0.19044 0.19562 0.20872 0.21952 0.22077 0.22328 0.22986 0.23524 0.23942 0.25282 0.26772 0.27097 0.27992 0.29201 0.29508 0.29551 0.30611 0.31520 0.32490 0.33098 0.33218 0.34227 0.34597 0.35138 0.35564 0.35920 0.36734 0.37068 0.37593 0.37779 0.38249 0.38976 0.39381 0.39925 0.41200 0.41471 0.41730 0.41772 0.42154 0.42884 0.43707 0.44721 0.44971 0.45595 0.46923 0.47399 0.47743 0.50666 0.51510 0.52754 0.53375 0.54948 0.56471 0.56816 0.58422 0.59172 0.59447 0.59709 0.60781 0.61183 0.64061 0.65092 0.66986 0.69260 0.70589 0.73402 0.73725 0.74249 0.75953 0.76486 0.79468 0.79921 0.81154 0.81781 0.82522 0.84251 0.85192 0.87285 0.88600 0.89305 0.91439 0.92222 0.94316 0.95537 0.97523 0.98122 0.99618 1.01417 1.02548 1.05444 1.07506 1.08826 1.10706 1.12081 1.13006 1.14982 1.15161 1.17979 1.20801 1.26522 1.29330 1.33053 1.36718 1.42039 1.46965 1.58316 1.71068 1.73633 1.75177 8.03559 13.33756 22.22784 22.35586 22.43645 22.46643 22.51222 22.54146 22.54494 22.57081 22.63269 22.64316 22.65239 22.68126 22.70506 22.75808 22.76476 31.32588 41.46277 41.50556 41.52450 41.55129 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 I Br O O O O N C C C C C C C C C C C C C C C H H H H H H H H H 0.105026 0.034931 -0.258195 -0.254097 -0.194628 -0.181373 0.034592 0.499140 0.194417 0.189936 -0.464073 0.241680 -0.426876 -0.302165 -0.203605 -0.379796 0.498602 -0.532790 -0.319312 -0.169911 -0.240452 -0.222502 0.285413 0.278286 0.242919 0.247216 0.276480 0.285862 0.252811 0.240896 0.241566 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 I Br O O O O N C C C C C C C C C C C C C C C 0.105026 0.034931 -0.258195 -0.254097 -0.194628 -0.181373 0.034592 0.499140 0.194417 0.189936 -0.178660 0.241680 -0.426876 -0.023878 0.286529 -0.103317 0.498602 -0.532790 -0.033450 0.082900 0.000444 0.019065 0.00000 3.26213564e-01 1.17771117e+00 -1.11425412e+00 3.15327549e+02 -3.75205208e+01 2.92761218e+02 -1.36801706e+01 1.09226734e+01 1.09111970e+02 -0.0005 -0.0005 -0.0004 0.5085 2.7613 5.0957 15.4653 21.7745 37.6905 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 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 15.3380 21.6807 37.6767 45.5648 58.5040 77.3787 84.8210 87.9654 106.7380 134.3432 159.1624 190.2993 206.9994 220.4126 241.1567 267.0889 271.1094 288.6970 326.2711 359.9334 390.8090 412.1433 440.9594 445.1049 505.3718 527.1997 564.9431 584.3141 616.9942 637.8371 659.6864 672.5666 680.0524 709.5478 724.5880 730.1085 750.5199 782.8679 789.3688 806.9853 836.2983 856.5469 862.2868 875.4116 879.2186 901.0211 953.6655 969.0733 990.2723 992.7123 1004.1195 1044.8617 1068.5101 1074.1324 1113.5927 1125.2371 1171.0892 1178.3486 1195.3642 1216.1592 1229.9426 1265.9092 1280.3447 1315.4678 1348.6177 1362.3980 1366.0967 1372.8662 1411.2126 1416.5901 1445.1902 1463.5813 1484.6532 1557.4244 1588.6010 1598.9212 1618.3358 1638.2239 3014.1307 3089.0764 3116.2310 3141.6994 3159.9234 3175.9474 3176.8391 3194.7437 3202.6499 12.0973 10.0483 7.8783 13.6692 10.7046 2.7108 6.0850 16.7132 7.5336 10.1148 5.4089 8.5417 7.2029 9.0411 9.2359 9.5268 8.7408 7.0590 10.9165 7.6630 3.8535 5.5724 3.9668 3.2970 3.8448 7.1326 6.6890 8.1422 6.9894 7.1360 9.1308 7.8455 9.4907 4.8278 4.4925 6.4235 1.4645 4.4055 5.5044 5.6038 8.3550 1.4231 1.3726 3.7067 1.4448 1.7946 1.4062 6.7469 1.3474 7.3994 3.2905 2.1875 1.4928 4.0635 1.8603 1.0568 1.8487 1.1602 12.7981 2.2182 1.3831 4.1111 2.0024 1.4881 3.4416 2.7601 1.8057 9.8649 5.9653 2.2230 2.5550 2.7520 1.2559 5.4946 6.6456 8.9676 8.9978 8.6620 1.0587 1.0860 1.1133 1.0867 1.0927 1.0977 1.0937 1.0939 1.0949 0.0017 0.0028 0.0066 0.0167 0.0216 0.0096 0.0258 0.0762 0.0506 0.1076 0.0807 0.1823 0.1818 0.2588 0.3165 0.4004 0.3785 0.3466 0.6847 0.5849 0.3468 0.5577 0.4545 0.3849 0.5786 1.1680 1.2578 1.6379 1.5677 1.7105 2.3412 2.0909 2.5860 1.4321 1.3897 2.0174 0.4860 1.5908 2.0208 2.1501 3.4429 0.6152 0.6013 1.6736 0.6580 0.8584 0.7535 3.7331 0.7785 4.2963 1.9547 1.4071 1.0042 2.7623 1.3592 0.7884 1.4938 0.9492 10.7744 1.9330 1.2328 3.8816 1.9340 1.5172 3.6879 3.0184 1.9854 10.9547 6.9996 2.6283 3.1441 3.4732 1.6310 7.8523 9.8813 13.5076 13.8843 13.6966 5.6669 6.1059 6.3700 6.3195 6.4285 6.5234 6.5036 6.5784 6.6166 0.3824 0.9732 1.6545 0.5208 0.9644 10.7059 0.7784 1.5705 1.7783 0.5357 1.5574 2.8852 1.0013 0.5361 3.4268 0.7571 0.8357 2.1323 0.2150 0.8286 2.4559 14.0021 11.1892 11.0760 1.1713 3.4607 23.7423 10.4025 6.2024 25.4709 4.5726 14.6360 0.7477 0.5010 7.6364 8.4868 47.9671 36.4723 21.5172 5.0561 29.7382 7.9660 21.9024 4.2619 28.8888 15.5393 7.7220 189.6008 0.5796 51.5079 1.9217 5.9656 6.7966 51.9750 2.1730 1.4434 15.4363 3.8593 175.5608 27.2031 10.5987 183.7534 62.3032 41.5715 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