Gaussian 09 GINC-KIMIK2019 CBGUSER 000266929 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.0060999999999 0 1 AuxInfo=1/0/N:15,17,14,12,11,16,18,13,1,9,8,10,5,4,3,6,7,2/E:(16,17)/CRV:2.3,6.3,7.3,10.2,16.1,17.1/rA:28BrOOOOO1O1NN2NCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;;;;s6s7;s3;s4s11;s2s8s11;s2s12;s5s14;s1s8;s8s9;s9s10s16;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17384.inp" -scrdir="/scratch/" chk=000266929.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 000266929 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 79 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 11 11 11 12 12 13 14 14 15 15 16 17 16 13 14 11 25 12 26 15 28 10 10 13 16 17 17 18 18 12 13 19 14 20 21 15 22 23 24 18 27 1.8221 1.4278 1.4627 1.4247 0.9853 1.415 0.9834 1.426 0.9812 1.2219 1.211 1.4915 1.3876 1.4287 1.3415 1.4012 1.4657 1.553 1.555 1.1112 1.5429 1.1198 1.1201 1.5401 1.1085 1.1033 1.1108 1.4019 1.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 11 12 15 13 13 16 17 6 6 7 3 3 3 12 12 13 4 4 4 11 11 14 2 2 2 8 8 11 2 2 2 12 12 15 5 5 5 14 14 23 1 1 8 8 8 9 9 9 10 2 3 4 5 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 14 25 26 28 16 17 17 18 7 18 18 12 13 19 13 19 19 11 14 20 14 20 20 8 11 21 11 21 21 12 15 22 15 22 22 14 23 24 23 24 24 8 18 18 9 27 27 10 16 16 111.5204 110.4505 112.2331 110.9558 127.3486 126.187 106.458 106.3651 125.6512 115.4424 118.9063 110.6042 103.7206 110.6221 105.0683 111.9655 114.449 111.1265 112.3902 103.1777 105.1647 112.9984 112.2006 104.9406 108.3642 107.036 111.2179 110.7609 113.9978 107.8446 105.0688 105.1692 112.202 112.8674 112.9801 109.5981 111.1995 103.5693 111.6431 111.3083 109.2479 119.1274 134.1468 106.7228 110.5729 122.4647 126.9393 123.7844 109.8783 126.3373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 13 25 25 25 26 26 26 28 28 28 16 16 16 17 17 17 13 13 17 17 13 13 16 16 18 18 17 17 6 6 7 7 3 3 3 13 13 13 19 19 19 3 3 3 12 12 12 19 19 19 4 4 4 11 11 11 20 20 20 2 2 2 12 12 12 22 22 22 1 1 8 8 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 13 13 13 14 14 14 11 11 11 12 12 12 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 8 11 21 12 15 22 12 13 19 11 14 20 14 23 24 2 11 21 2 11 21 1 18 1 18 9 27 9 27 8 27 10 16 9 16 9 16 4 14 20 4 14 20 4 14 20 2 8 21 2 8 21 2 8 21 2 15 22 2 15 22 2 15 22 5 23 24 5 23 24 5 23 24 9 10 9 10 114.9862 -3.9122 -127.273 -5.4424 114.4109 -126.1233 82.5069 -165.3026 -42.1352 -60.271 57.2772 178.3527 -73.4095 50.5095 167.7258 170.2061 -72.8328 55.028 -8.7416 108.2195 -123.9197 -0.1874 -179.6407 178.9271 -0.5262 179.6583 1.2951 0.5305 -177.8327 -0.3024 177.9698 179.89 -0.037 -171.0481 8.8666 9.0986 -170.9867 -141.0108 97.131 -25.5746 107.6654 -14.1928 -136.8984 -17.1376 -138.9957 98.2986 -104.6816 140.4659 14.3757 11.4784 -103.3741 130.5358 134.7034 19.8509 -106.2393 -108.6803 136.0818 7.0485 12.353 -102.8849 128.0819 135.5708 20.3329 -108.7003 -170.7251 65.6161 -56.7587 -53.8115 -177.4703 60.1549 75.1629 -48.4959 -170.8707 -178.9703 1.105 0.3642 -179.5605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 168 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 28 28 28 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= 8128 NPrTT= 41721 LenC2= 7237 LenP2D= 24183. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 1.80D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00266 0.00555 0.00688 0.00789 0.01085 0.01166 0.01326 0.01487 0.01539 0.01789 0.02146 0.02172 0.03045 0.03604 0.04114 0.04916 0.04962 0.05048 0.05182 0.05399 0.05815 0.05949 0.06126 0.06390 0.07324 0.07773 0.08267 0.09641 0.10204 0.11429 0.12540 0.13761 0.15568 0.15837 0.16016 0.16190 0.16884 0.17301 0.18407 0.18854 0.21889 0.23244 0.23609 0.24070 0.24950 0.25029 0.25047 0.25167 0.25608 0.26561 0.26955 0.27892 0.28522 0.31558 0.31664 0.31821 0.32573 0.32653 0.32855 0.33012 0.33351 0.35534 0.35648 0.38059 0.38532 0.41482 0.42220 0.43230 0.43787 0.44844 0.46957 0.50417 0.51089 0.51829 0.54427 0.71538 0.96977 RFO step: Lambda=-4.02017217D-07. 1 2 3 0.00157460 0.00000123 0.00000000 0.00000119 0.00000078 0.00000078 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 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 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 3.60516 2.74579 2.84544 2.76731 1.87066 2.76953 1.87596 2.77504 1.87110 2.45190 2.42845 2.82840 2.64403 2.64959 2.53965 2.62691 2.75206 2.94510 2.93385 2.08962 2.91392 2.08067 2.08392 2.91590 2.09018 2.09265 2.07964 2.66126 2.05107 1.91839 1.91483 1.93371 1.91831 2.21719 2.19974 1.86624 1.83824 2.17968 2.03757 2.06594 1.96665 1.82755 1.95387 1.81053 1.93116 1.96749 1.95484 1.98603 1.82110 1.80668 1.96515 1.93475 1.87368 1.87481 1.92225 1.96009 1.90005 1.93197 1.84413 1.88931 1.86405 1.98741 1.93406 1.93774 1.92698 1.95893 1.84283 1.91109 1.91841 1.90438 2.12126 2.32784 1.83398 1.94835 2.13355 2.19885 2.11915 1.93789 2.22614 2.02067 -0.09089 -2.19630 -0.25639 1.87887 -2.31663 1.19670 -3.13044 -0.99337 -1.04790 0.99372 3.10466 -1.30131 0.83619 2.90914 2.94400 -1.28227 0.86348 -0.19110 1.86581 -2.27162 -0.01940 3.13553 3.11671 -0.01155 -3.13565 0.07677 0.01136 -3.05941 -0.00596 3.06160 3.14100 -0.00171 3.11680 -0.02348 -0.02659 3.11631 -2.70687 1.42959 -0.66085 1.60979 -0.53694 -2.62738 -0.50454 -2.65126 1.54148 -1.66969 2.55726 0.42957 0.39559 -1.66065 2.49485 2.48532 0.42908 -1.69861 -1.63478 2.57729 0.37800 0.49119 -1.57992 2.50398 2.60231 0.53119 -1.66810 -3.13016 0.98772 -1.10406 -1.08504 3.03284 0.94106 1.11231 -1.05300 3.13840 -3.11750 0.02289 0.00845 -3.13434 -0.00007 0.00011 -0.00012 -0.00022 -0.00005 -0.00014 -0.00003 -0.00004 -0.00002 0.00006 0.00013 -0.00010 0.00004 0.00000 0.00003 0.00003 -0.00007 0.00008 0.00002 0.00000 0.00005 0.00000 0.00001 0.00006 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00008 0.00004 -0.00005 0.00004 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00004 -0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00006 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00016 0.00020 -0.00028 -0.00027 0.00003 -0.00010 0.00013 -0.00008 0.00002 0.00021 0.00024 -0.00023 0.00017 -0.00011 0.00018 -0.00010 0.00011 0.00033 0.00008 0.00009 0.00026 0.00004 0.00002 0.00016 -0.00001 0.00003 0.00001 -0.00009 0.00000 0.00001 0.00017 -0.00005 -0.00006 -0.00017 0.00018 -0.00002 -0.00004 -0.00003 0.00006 -0.00003 -0.00004 0.00031 -0.00002 0.00002 -0.00003 -0.00022 0.00015 0.00017 0.00006 -0.00012 -0.00005 -0.00022 0.00000 0.00002 -0.00008 0.00003 0.00003 -0.00001 0.00016 0.00004 0.00006 -0.00042 0.00018 0.00002 0.00013 0.00005 0.00000 0.00010 -0.00021 -0.00008 0.00008 -0.00006 -0.00003 0.00000 0.00000 0.00001 -0.00011 0.00008 0.00003 0.00015 0.00010 0.00014 -0.00002 -0.00040 -0.00033 0.00089 0.00107 0.00098 0.00023 0.00029 0.00016 -0.00033 -0.00008 -0.00014 -0.00059 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0.00019 0.00009 0.00012 0.00039 -0.00014 -0.00030 -0.00005 0.00000 0.00003 -0.00022 0.00028 -0.00011 -0.00004 0.00008 0.00001 0.00007 -0.00009 0.00001 0.00011 -0.00018 0.00006 0.00007 -0.00013 0.00128 0.00133 0.00128 -0.00109 -0.00116 -0.00103 -0.00003 0.00011 -0.00011 0.00049 0.00033 0.00040 -0.00058 -0.00086 -0.00071 0.00022 0.00003 0.00038 -0.00024 -0.00043 -0.00008 -0.00026 -0.00008 0.00013 0.00031 -0.00005 0.00080 -0.00043 0.00042 0.00035 -0.00052 0.00013 -0.00014 -0.00177 -0.00145 -0.00164 -0.00132 0.00025 0.00034 0.00039 0.00033 0.00042 0.00047 0.00044 0.00054 0.00059 -0.00118 -0.00083 -0.00124 -0.00105 -0.00069 -0.00110 -0.00114 -0.00078 -0.00119 0.00047 0.00008 0.00035 0.00037 -0.00002 0.00025 0.00034 -0.00005 0.00022 -0.00195 -0.00161 -0.00162 -0.00172 -0.00139 -0.00139 -0.00202 -0.00168 -0.00168 0.00010 -0.00019 -0.00011 -0.00040 -0.00014 0.00048 -0.00073 -0.00071 -0.00009 -0.00040 0.00001 -0.00016 -0.00003 0.00017 0.00026 -0.00057 0.00021 -0.00010 0.00014 -0.00002 -0.00007 0.00045 0.00013 0.00007 0.00025 0.00000 0.00004 0.00036 -0.00006 0.00001 0.00002 -0.00009 0.00001 0.00004 0.00025 0.00033 0.00024 -0.00034 0.00031 0.00004 -0.00009 -0.00005 0.00003 0.00002 0.00009 0.00011 0.00011 0.00018 -0.00013 -0.00036 0.00014 0.00016 0.00017 -0.00023 -0.00002 -0.00022 -0.00034 -0.00002 -0.00014 0.00017 0.00022 0.00008 0.00028 0.00043 -0.00008 -0.00072 0.00013 0.00002 0.00016 -0.00017 0.00028 -0.00001 -0.00026 0.00000 0.00010 0.00001 -0.00012 0.00001 0.00010 -0.00016 -0.00005 0.00015 -0.00010 0.00143 0.00143 0.00142 -0.00111 -0.00156 -0.00135 0.00086 0.00118 0.00088 0.00072 0.00063 0.00056 -0.00092 -0.00094 -0.00085 -0.00037 -0.00051 -0.00014 -0.00081 -0.00094 -0.00057 -0.00053 -0.00030 -0.00016 0.00007 0.00032 0.00101 -0.00004 0.00064 -0.00001 -0.00071 0.00026 0.00005 -0.00167 -0.00143 -0.00120 -0.00097 0.00103 0.00091 0.00133 0.00076 0.00064 0.00105 0.00114 0.00102 0.00144 -0.00144 -0.00111 -0.00157 -0.00121 -0.00089 -0.00135 -0.00144 -0.00112 -0.00157 0.00015 -0.00016 0.00027 0.00025 -0.00005 0.00038 -0.00002 -0.00033 0.00010 -0.00142 -0.00131 -0.00114 -0.00122 -0.00111 -0.00094 -0.00159 -0.00148 -0.00131 0.00019 -0.00003 -0.00008 -0.00030 3.60502 2.74627 2.84471 2.76660 1.87057 2.76913 1.87597 2.77488 1.87107 2.45207 2.42871 2.82783 2.64424 2.64948 2.53979 2.62688 2.75199 2.94555 2.93399 2.08969 2.91416 2.08067 2.08396 2.91625 2.09012 2.09265 2.07967 2.66116 2.05107 1.91842 1.91509 1.93404 1.91856 2.21684 2.20005 1.86628 1.83815 2.17963 2.03760 2.06596 1.96674 1.82767 1.95398 1.81071 1.93103 1.96714 1.95497 1.98619 1.82127 1.80645 1.96513 1.93453 1.87335 1.87479 1.92211 1.96026 1.90027 1.93205 1.84441 1.88974 1.86397 1.98669 1.93419 1.93776 1.92714 1.95877 1.84312 1.91108 1.91815 1.90438 2.12136 2.32786 1.83386 1.94836 2.13365 2.19869 2.11910 1.93804 2.22604 2.02210 -0.08947 -2.19488 -0.25750 1.87731 -2.31798 1.19756 -3.12926 -0.99249 -1.04719 0.99435 3.10522 -1.30223 0.83526 2.90828 2.94363 -1.28278 0.86335 -0.19191 1.86487 -2.27219 -0.01993 3.13523 3.11655 -0.01148 -3.13532 0.07777 0.01132 -3.05877 -0.00597 3.06089 3.14125 -0.00166 3.11513 -0.02491 -0.02780 3.11535 -2.70584 1.43050 -0.65952 1.61055 -0.53630 -2.62632 -0.50339 -2.65024 1.54292 -1.67113 2.55614 0.42800 0.39438 -1.66154 2.49350 2.48388 0.42796 -1.70018 -1.63463 2.57713 0.37828 0.49145 -1.57998 2.50435 2.60229 0.53086 -1.66799 -3.13158 0.98641 -1.10521 -1.08626 3.03173 0.94012 1.11071 -1.05448 3.13709 -3.11731 0.02287 0.00838 -3.13464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000036 0.008152 0.001575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.726364e-07 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 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 11 11 11 12 12 13 14 14 15 15 16 17 16 13 14 11 25 12 26 15 28 10 10 13 16 17 17 18 18 12 13 19 14 20 21 15 22 23 24 18 27 1.9078 1.453 1.5057 1.4644 0.9899 1.4656 0.9927 1.4685 0.9901 1.2975 1.2851 1.4967 1.3992 1.4021 1.3439 1.3901 1.4563 1.5585 1.5525 1.1058 1.542 1.101 1.1028 1.543 1.1061 1.1074 1.1005 1.4083 1.0854 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 13 11 12 15 13 13 16 17 6 6 7 3 3 3 12 12 13 4 4 4 11 11 14 2 2 2 8 8 11 2 2 2 12 12 15 5 5 5 14 14 23 1 1 8 8 8 9 9 9 10 2 3 4 5 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 14 25 26 28 16 17 17 18 7 18 18 12 13 19 13 19 19 11 14 20 14 20 20 8 11 21 11 21 21 12 15 22 15 22 22 14 23 24 23 24 24 8 18 18 9 27 27 10 16 16 109.9155 109.7119 110.7931 109.9113 127.0354 126.0359 106.9279 105.3233 124.8864 116.7441 118.3694 112.6807 104.711 111.9486 103.7357 110.6474 112.729 112.0039 113.791 104.3413 103.5152 112.5948 110.8528 107.3542 107.4187 110.1369 112.3048 108.8649 110.6936 105.6608 108.2495 106.802 113.8701 110.8133 111.0243 110.4079 112.2386 105.5866 109.4973 109.9165 109.1131 121.5393 133.3756 105.0793 111.632 122.2434 125.9849 121.4184 111.033 127.5485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 13 13 13 25 25 25 26 26 26 28 28 28 16 16 16 17 17 17 13 13 17 17 13 13 16 16 18 18 17 17 6 6 7 7 3 3 3 13 13 13 19 19 19 3 3 3 12 12 12 19 19 19 4 4 4 11 11 11 20 20 20 2 2 2 12 12 12 22 22 22 1 1 8 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 13 13 13 14 14 14 11 11 11 12 12 12 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 8 11 21 12 15 22 12 13 19 11 14 20 14 23 24 2 11 21 2 11 21 1 18 1 18 9 27 9 27 8 27 10 16 9 16 9 16 4 14 20 4 14 20 4 14 20 2 8 21 2 8 21 2 8 21 2 15 22 2 15 22 2 15 22 5 23 24 5 23 24 5 23 24 9 10 9 115.7757 -5.2077 -125.8387 -14.6903 107.6513 -132.7331 68.566 -179.3609 -56.916 -60.0405 56.9362 177.8837 -74.5598 47.9102 166.6812 168.6791 -73.4689 49.4739 -10.9491 106.903 -130.1542 -1.1114 179.6527 178.5743 -0.6616 -179.6593 4.3984 0.651 -175.2913 -0.3414 175.417 179.9659 -0.0979 178.5797 -1.3451 -1.5235 178.5517 -155.0922 81.9093 -37.8639 92.234 -30.7644 -150.5377 -28.9077 -151.9062 88.3206 -95.6662 146.52 24.6125 22.6656 -95.1482 142.9443 142.3983 24.5845 -97.323 -93.6659 147.6678 21.658 28.1433 -90.523 143.4672 149.1012 30.4349 -95.5748 -179.3449 56.592 -63.2582 -62.168 173.7688 53.9186 63.7305 -60.3327 179.8171 -178.6196 1.3116 0.4844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.0060999999999 AuxInfo=1/0/N:15,17,14,12,11,16,18,13,1,9,8,10,5,4,3,6,7,2/E:(16,17)/CRV:2.3,6.3,7.3,10.2,16.1,17.1/rA:28BrOOOOO1O1NN2NCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;;;;s6s7;s3;s4s11;s2s8s11;s2s12;s5s14;s1s8;s8s9;s9s10s16;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.586164 0.000000 3.775363 3.192306 0.000000 5.398619 3.349441 3.582218 0.000000 7.433225 3.646761 4.190173 3.763244 0.000000 3.124227 6.464683 6.601188 6.885821 9.660061 0.000000 4.739883 6.680139 7.724950 7.243478 10.014887 2.164332 0.000000 2.776075 2.315474 3.568648 3.741491 5.667402 4.153397 4.528052 0.000000 4.098439 4.040917 5.787333 4.938174 7.336914 3.575432 2.837618 2.277693 0.000000 3.541833 5.932539 6.641231 6.496390 9.238587 1.221854 1.211011 3.664023 2.528937 0.000000 3.484207 2.419835 1.424659 2.449075 4.080862 5.840024 6.696605 2.514269 4.584994 5.696158 0.000000 4.964285 2.429683 2.449213 1.414969 2.889082 6.988764 7.521296 3.374823 5.102416 6.664150 1.552995 0.000000 3.205158 1.427795 2.344904 3.359572 4.471920 5.395093 5.998674 1.491547 3.712560 5.073497 1.554998 2.466865 0.000000 5.489335 1.462718 3.245104 2.458860 2.424630 7.388554 7.610338 3.332046 4.916677 6.874096 2.458878 1.542932 2.389639 0.000000 6.471828 2.383854 3.614522 3.678128 1.426046 8.680234 8.989297 4.579015 6.299462 8.221456 3.411727 2.558981 3.362396 1.540094 0.000000 1.822063 3.662895 4.152828 4.637391 6.916070 2.826691 3.615071 1.387585 2.294484 2.559058 3.280497 4.419482 2.580942 4.646888 5.872826 0.000000 3.993738 2.719466 4.801140 4.005269 6.032508 4.456711 4.123507 1.428705 1.341522 3.606464 3.588005 3.964676 2.604278 3.609801 4.963775 2.256080 0.000000 2.973836 4.476061 5.468525 5.266313 7.811203 2.275928 2.308833 2.238382 1.401185 1.465679 4.436592 5.328520 3.695976 5.429922 6.771227 1.401949 2.195962 0.000000 3.067670 3.295852 2.092701 2.519531 5.002012 5.180551 6.183462 2.614806 4.401103 5.150136 1.111153 2.222021 2.254535 3.350135 4.452274 2.972698 3.672026 4.053175 0.000000 5.702881 3.302155 2.563284 1.994646 2.435723 7.920968 8.578256 4.424402 6.215594 7.683467 2.241598 1.119832 3.363389 2.222696 2.613053 5.401207 5.081726 6.382939 2.867172 0.000000 3.076338 2.056798 2.394599 4.389377 4.933581 5.593890 6.373832 2.159598 4.339463 5.400981 2.255995 3.334584 1.120135 3.165365 3.737518 2.905931 3.352493 4.130838 2.958439 4.039597 0.000000 6.124121 2.053495 4.273241 2.532988 2.855249 7.619655 7.546953 3.671705 4.764448 6.958996 3.292813 2.222307 3.125222 1.108489 2.221180 5.006150 3.513292 5.528908 3.990267 2.922665 4.006746 0.000000 7.093707 2.695717 4.548591 4.526297 2.094934 9.159983 9.279538 5.008970 6.526981 8.602516 4.305005 3.524287 3.922256 2.200573 1.103289 6.352539 5.192134 7.139388 5.347859 3.690621 4.198645 2.523774 0.000000 6.125853 2.620029 3.031584 4.166052 2.002719 8.627649 9.166204 4.649222 6.620141 8.300280 3.257246 2.832831 3.243402 2.202089 1.110833 5.823582 5.310963 6.887565 4.354207 2.751695 3.319949 3.137808 1.805334 0.000000 4.153684 4.080039 0.985305 3.747907 4.556533 6.948156 8.213187 4.302563 6.431880 7.100606 1.995343 2.824298 3.225249 3.918605 4.256752 4.730880 5.526346 6.027369 2.275226 2.657662 3.337728 4.896443 5.269584 3.692435 0.000000 5.109678 3.231899 4.007050 0.983367 4.422502 6.221931 6.386220 3.217533 4.069295 5.722496 2.669586 2.005521 3.222758 2.664463 4.101707 4.078884 3.238419 4.505405 2.591198 2.858799 4.328808 2.512780 4.805179 4.643809 4.295962 0.000000 4.946801 2.450457 5.097776 3.906580 5.509265 5.524125 5.004717 2.208473 2.172794 4.620653 3.880926 3.863475 2.905556 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0.20061 1.17442 0.81430 0.77982 0.43329 0.90473 0.83874 0.81890 0.09977 0.11170 0.19131 1.17424 0.81417 0.75846 0.32953 0.82764 0.86050 0.90655 -0.00804 0.03035 0.17593 0.51024 0.20017 0.50189 0.18493 0.50165 0.18308 0.51507 0.22924 0.51651 0.26406 0.50939 0.24244 0.48605 0.14835 0.49040 0.16619 0.50625 0.20011 0.49161 0.16073 7.1068 0.6407 1.1652 7.2302 -144.0981 -105.8409 -117.9187 -10.7041 -9.9910 -0.2873 -21.4789 16.7784 4.7005 -10.7041 -9.9910 -0.2873 139.0741 -32.0349 18.4631 61.3732 -58.1557 32.1260 -9.2887 -24.9556 5.3227 11.3246 -6261.5928 -1002.5972 -644.6772 -123.8703 -513.7359 126.2421 -101.4776 -181.3596 -100.4368 -1040.1946 -1074.1977 -313.9371 -49.9449 -124.2247 0.4616 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 0 314.0060999999999 AuxInfo=1/0/N:15,17,14,12,11,16,18,13,1,9,8,10,5,4,3,6,7,2/E:(16,17)/CRV:2.3,6.3,7.3,10.2,16.1,17.1/rA:28BrOOOOO1O1NN2NCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;;;;s6s7;s3;s4s11;s2s8s11;s2s12;s5s14;s1s8;s8s9;s9s10s16;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.738422 0.000000 4.038309 3.143657 0.000000 5.358223 3.255590 3.760757 0.000000 7.613972 3.776110 4.026770 4.075528 0.000000 3.184489 6.595234 6.887440 6.709643 9.869479 0.000000 4.894239 6.752463 7.900502 6.706076 10.096345 2.289589 0.000000 2.896507 2.376719 3.661670 3.435663 5.793384 4.231005 4.552406 0.000000 4.189925 4.104339 5.872704 4.461654 7.465604 3.625249 2.792299 2.271850 0.000000 3.613603 5.980552 6.805868 6.079990 9.334755 1.297489 1.285079 3.654125 2.482718 0.000000 3.624363 2.423257 1.464397 2.507645 4.089662 6.002386 6.725406 2.532663 4.592894 5.729318 0.000000 5.051409 2.428674 2.516614 1.465570 3.041029 7.023293 7.330607 3.284646 4.941533 6.527342 1.558477 0.000000 3.326746 1.453011 2.389456 3.226804 4.583727 5.484262 6.036947 1.496725 3.710401 5.077548 1.552529 2.447085 0.000000 5.648188 1.505740 3.109830 2.519695 2.473389 7.568661 7.670847 3.409318 5.008466 6.942507 2.435115 1.541978 2.422605 0.000000 6.538983 2.470497 3.262779 3.819885 1.468489 8.811264 9.083101 4.652008 6.431594 8.284537 3.275705 2.585396 3.376018 1.543027 0.000000 1.907771 3.727908 4.294353 4.345946 7.031117 2.898887 3.688657 1.399162 2.306694 2.569811 3.312835 4.340739 2.592393 4.727503 5.920974 0.000000 4.083314 2.776897 4.839867 3.561779 6.167302 4.510175 4.095188 1.402100 1.343925 3.566283 3.573299 3.808195 2.583641 3.698289 5.098838 2.250766 0.000000 3.051741 4.529916 5.594043 4.854338 7.917858 2.346275 2.356019 2.228480 1.390099 1.456329 4.454216 5.191883 3.693069 5.505237 6.845635 1.408276 2.173914 0.000000 3.138952 3.321704 2.139560 2.587063 5.014307 5.350640 6.208085 2.623087 4.425946 5.184914 1.105779 2.206116 2.227041 3.374329 4.334525 2.980695 3.674228 4.071155 0.000000 5.793087 3.346368 2.678302 2.039505 2.606839 7.918249 8.319239 4.338336 6.008775 7.497467 2.227042 1.101041 3.391252 2.190593 2.662919 5.308962 4.903407 6.207814 2.768764 0.000000 3.079277 2.104896 2.401784 4.278658 5.085007 5.582378 6.412834 2.126884 4.319127 5.359199 2.199189 3.345963 1.102766 3.208459 3.779955 2.844334 3.327580 4.082532 2.826127 4.143086 0.000000 6.392295 2.110334 4.183485 2.582984 2.777452 7.942368 7.726061 3.854622 4.995700 7.162816 3.342041 2.193887 3.214800 1.106076 2.197487 5.209874 3.734995 5.741235 4.131641 2.783685 4.090118 0.000000 7.074528 2.678620 4.101190 4.649942 2.147941 9.246653 9.401265 5.039570 6.686851 8.658636 4.115762 3.526890 3.840844 2.178953 1.107380 6.357036 5.345046 7.206620 5.199126 3.737700 4.115041 2.534225 0.000000 6.103763 2.737402 2.531684 4.214808 2.058160 8.670080 9.216592 4.678636 6.700355 8.298185 3.005723 2.793142 3.236669 2.179209 1.100500 5.805607 5.402111 6.899224 4.074902 2.777865 3.379375 3.103382 1.798739 0.000000 4.586805 3.976480 0.989913 3.925496 4.114606 7.419578 8.494999 4.441993 6.568921 7.400016 2.025408 2.777244 3.275543 3.647863 3.689665 4.981429 5.583309 6.254049 2.401679 2.570686 3.374307 4.667879 4.644210 2.954303 0.000000 5.013373 3.035270 4.127867 0.992718 4.698869 6.020768 5.823689 2.806017 3.513358 5.273067 2.716418 2.041163 2.986452 2.716054 4.201008 3.718480 2.675748 4.034011 2.729334 2.889443 4.081171 2.651184 4.873107 4.633469 4.473467 0.000000 5.040697 2.488420 5.099607 3.491388 5.667231 5.574539 4.951521 2.183519 2.167562 4.573645 3.864979 3.718298 2.877709 3.262279 4.643622 3.284645 1.085378 3.230176 4.190915 4.785443 3.692761 3.040540 4.759331 5.142283 5.843972 2.647600 0.000000 8.265319 4.116785 4.891021 4.299641 0.990143 10.310388 10.327624 6.188645 7.635244 9.668552 4.755539 3.525547 5.116520 2.781081 2.031555 7.490549 6.350024 8.243683 5.651036 3.191898 5.709032 2.685252 2.363858 2.885618 5.021123 4.858978 5.707070 0.000000 0.6233846 0.1928135 0.1613264 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8128 NPrTT= 41721 LenC2= 7223 LenP2D= 24121. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 1.88D-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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -938.155147363100 -938.076516161054 0.078631202045 -938.441473554468 -0.364957393414 -938.069329468336 0.372144086133 -938.480905448877 -0.411575980541 -938.534773008945 -0.053867560068 -938.540001315568 -0.005228306623 -938.542532062326 -0.002530746758 -938.542612213409 -0.000080151083 -938.542616048886 -0.000003835477 -938.542616479517 -0.000000430631 -938.542616508687 -0.000000029170 -938.542616519072 -0.000000010385 -938.542616519577 -0.000000000506 -938.542616519685 -0.000000000107 -938.542616519640 0.000000000045 -938.542616520 16 9.268017261929e+02 -4.935367882126e+03 1.699512100649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338775. IVT= 142221 IEndB= 142221 NGot= 939524096 MDV= 733306425 LenX= 733306425 LenY= 733265583 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. 2.79604425e+00 2.52057939e-01 4.58435212e-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 35 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006061508 0.039814425 0.015783720 -0.005501217 -0.008890389 0.007899770 0.007218881 0.020529988 0.018649385 -0.000553202 -0.002143867 -0.035440220 0.025009759 0.008194923 -0.010264886 -0.025784680 0.096565548 0.015156068 -0.058337559 -0.077139959 -0.034977505 -0.005721086 -0.020230332 -0.007228552 -0.006460913 0.001466339 -0.001402077 0.075782733 -0.019407422 0.016927629 -0.000262926 -0.003264628 0.007166925 0.006008892 0.002276300 0.005106297 -0.011472550 -0.003384199 0.002560582 0.008899251 -0.000444148 0.012279419 -0.003793835 0.002567108 0.006654868 0.001643927 -0.022188608 -0.010324035 -0.002708062 0.016991742 0.005010465 0.017543627 -0.011093945 0.001580517 0.000675998 -0.007271374 -0.000769922 -0.010424220 -0.006141613 0.006785598 -0.002294550 0.004690128 -0.013008073 0.007234061 0.003419857 -0.003415738 -0.004588862 -0.002566735 0.002877831 -0.006734052 -0.005343117 -0.003059016 0.003044809 0.002076564 0.000312953 -0.005436284 -0.003648905 -0.001017989 -0.000202245 -0.000803838 0.000558344 0.003275813 -0.004629844 -0.004402359 0.096565548 0.020512665 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -938.574230583471 -938.574270965940 -0.000040382469 -938.574268679417 0.000002286523 -938.574271674869 -0.000002995452 -938.574272129042 -0.000000454173 -938.574272253822 -0.000000124779 -938.574272259578 -0.000000005756 -938.574272259847 -0.000000000269 -938.574272259855 -0.000000000007 -938.574272259881 -0.000000000026 -938.574272260 10 9.258605472942e+02 -4.913630358775e+03 1.689197949054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338775. IVT= 142221 IEndB= 142221 NGot= 939524096 MDV= 733306425 LenX= 733306425 LenY= 733265583 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 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 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0.08324 0.02081 0.00605 -0.02000 0.00248 -0.23865 -0.12022 -0.50362 -0.03777 -0.13113 0.18152 -0.06497 0.09868 -0.02162 -0.01672 -0.23708 0.05882 -0.08876 0.00146 -0.10356 -0.02631 -0.00932 -0.00551 0.00076 -0.01282 -0.00429 -0.02506 0.01839 -0.00489 -0.00042 -0.00363 -0.00165 -0.03637 0.00124 0.00539 -0.00553 -0.00551 0.00028 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21802 0.79969 1.40213 0.97252 1.27433 0.48461 0.20659 0.44376 0.02812 0.01248 0.01748 1.13241 0.85931 0.94678 0.92619 1.03686 1.11850 1.24871 0.26230 0.33142 0.41052 1.13234 0.85946 0.94432 0.92327 1.22170 1.10574 1.11265 0.42107 0.31631 0.40135 1.13236 0.85941 0.94800 0.91379 1.11904 1.25223 1.06303 0.32021 0.45217 0.36318 1.13237 0.85950 0.94770 0.90698 1.09971 1.11944 1.21411 0.36520 0.35693 0.43032 1.13277 0.85881 0.99020 0.94197 1.28049 0.91497 1.08646 0.41625 0.22056 0.36906 1.13279 0.85877 0.99581 0.93152 1.21080 1.08302 0.98352 0.36692 0.30250 0.30769 1.15930 0.83092 0.83904 0.68593 0.98581 1.00710 1.07319 0.10185 0.10929 0.32191 1.15987 0.83018 0.89860 0.76832 0.94348 1.01243 0.93666 0.01275 0.18142 0.27609 1.15963 0.83052 0.89474 0.62594 0.99145 0.95763 0.97146 0.18462 0.07576 0.23544 1.17446 0.81404 0.74600 0.58013 0.86884 0.84684 0.83148 0.09369 0.12749 0.08467 1.17444 0.81403 0.74496 0.55622 0.90882 0.88744 0.75740 0.16737 0.09373 0.05823 1.17450 0.81398 0.75441 0.58610 0.75685 0.80281 0.95900 0.01424 0.04037 0.20206 1.17453 0.81390 0.75356 0.56158 0.75781 0.92612 0.84572 0.01350 0.13560 0.13685 1.17441 0.81420 0.74511 0.62543 0.73864 0.98821 0.86171 0.05841 0.27380 0.10070 1.17440 0.81418 0.74045 0.65299 0.83921 0.82224 0.88114 0.14624 -0.04081 0.18035 1.17437 0.81427 0.77772 0.43982 0.90849 0.85344 0.81774 0.11160 0.12079 0.18137 1.17425 0.81419 0.76193 0.32360 0.82778 0.86715 0.89987 -0.03146 0.02206 0.15961 0.51122 0.19567 0.51047 0.19224 0.50843 0.17063 0.51443 0.22122 0.51299 0.26398 0.51159 0.22492 0.48324 0.15417 0.48598 0.16017 0.50521 0.18485 0.48796 0.16442 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 Br O O O O O O N N N C C C C C C C C H H H H H H H H H H 0.140279 -0.272993 -0.438211 -0.423429 -0.432266 -0.211543 -0.173353 -0.114331 -0.019806 0.072811 -0.167639 -0.162648 -0.104319 -0.119169 -0.380623 -0.210390 -0.199604 0.181026 0.293119 0.297283 0.320940 0.264351 0.223033 0.263490 0.362584 0.353842 0.309944 0.347622 0.00000 3.08649803e+00 2.21710703e-01 8.39347379e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.8451 0.5635 2.1334 8.1495 -141.6870 -105.5869 -121.6260 -8.6599 -10.1837 -0.9703 -18.7204 17.3798 1.3406 -8.6599 -10.1837 -0.9703 172.7013 -39.9658 27.7734 59.9413 -61.0906 40.3652 -1.9910 -20.7870 6.8682 11.0173 -6330.5785 -991.7693 -754.4974 -90.4464 -550.0736 142.5526 -134.2997 -239.8575 -154.0436 -1005.4986 -1117.2572 -314.7931 -82.8929 -135.2210 5.2297 0 -938.5742723 4.726E-9 7.756E-5 -13.9181282,12.9214205,0.9967078,-6.4384499,-7.5713312,-0.7213814 C01 [X(C8H10Br1N3O6)] 3.086498 0.2217107 0.8393474 @ -0.000001065 -0.000066696 -0.000025509 0.000149851 -0.000103156 -0.000117252 -0.000056550 -0.000102473 -0.000197027 0.000014838 0.000004603 0.000187521 -0.000045914 -0.000058213 0.000010599 -0.000039878 0.000034553 0.000031339 -0.000082919 -0.000096180 -0.000053488 0.000130011 -0.000090217 0.000048657 -0.000012349 -0.000052592 -0.000021190 0.000193498 0.000027037 0.000033501 0.000048647 0.000143776 0.000143082 0.000078254 -0.000001511 -0.000183995 -0.000199950 0.000165719 -0.000014884 -0.000199978 -0.000076015 0.000111327 0.000112378 0.000082890 0.000003241 -0.000041293 0.000120983 0.000029306 0.000046616 0.000054689 -0.000004390 -0.000063215 0.000010803 -0.000002479 -0.000004097 0.000000795 0.000000208 -0.000000236 -0.000006249 -0.000011792 0.000008401 -0.000021674 0.000015303 0.000003665 0.000013169 0.000020072 0.000005354 0.000001517 -0.000007613 -0.000014407 0.000004925 -0.000012074 -0.000044716 -0.000009938 0.000034791 0.000017740 0.000021043 -0.000047196 -0.000019505 -0.000034391 0.000018035 0.000016818 0.000032803 0.000011906 314.0060999999999 AuxInfo=1/0/N:15,17,14,12,11,16,18,13,1,9,8,10,5,4,3,6,7,2/E:(16,17)/CRV:2.3,6.3,7.3,10.2,16.1,17.1/rA:28BrOOOOO1O1NN2NCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;;;;s6s7;s3;s4s11;s2s8s11;s2s12;s5s14;s1s8;s8s9;s9s10s16;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000266929 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H10BrN3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.0060999999999 0 1 AuxInfo=1/0/N:15,17,14,12,11,16,18,13,1,9,8,10,5,4,3,6,7,2/E:(16,17)/CRV:2.3,6.3,7.3,10.2,16.1,17.1/rA:28BrOOOOO1O1NN2NCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;;;;s6s7;s3;s4s11;s2s8s11;s2s12;s5s14;s1s8;s8s9;s9s10s16;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18107.inp" -scrdir="/scratch/" chk=000266929-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 000266929 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 79 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000389 0.000111 0.079537 0.030441 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.226073e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1359.9976230941 201 467 201 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 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 0 314.0060999999999 AuxInfo=1/0/N:15,17,14,12,11,16,18,13,1,9,8,10,5,4,3,6,7,2/E:(16,17)/CRV:2.3,6.3,7.3,10.2,16.1,17.1/rA:28BrOOOOO1O1NN2NCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;;;;s6s7;s3;s4s11;s2s8s11;s2s12;s5s14;s1s8;s8s9;s9s10s16;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.738422 0.000000 4.038309 3.143657 0.000000 5.358223 3.255590 3.760757 0.000000 7.613971 3.776109 4.026769 4.075528 0.000000 3.184489 6.595234 6.887440 6.709643 9.869479 0.000000 4.894239 6.752463 7.900502 6.706076 10.096344 2.289589 0.000000 2.896507 2.376719 3.661670 3.435663 5.793384 4.231005 4.552407 0.000000 4.189925 4.104339 5.872704 4.461653 7.465603 3.625250 2.792299 2.271850 0.000000 3.613604 5.980552 6.805868 6.079990 9.334755 1.297489 1.285078 3.654126 2.482718 0.000000 3.624362 2.423256 1.464397 2.507645 4.089662 6.002385 6.725406 2.532662 4.592893 5.729318 0.000000 5.051409 2.428674 2.516614 1.465571 3.041028 7.023293 7.330608 3.284646 4.941533 6.527343 1.558478 0.000000 3.326746 1.453012 2.389456 3.226805 4.583727 5.484261 6.036946 1.496724 3.710400 5.077548 1.552529 2.447086 0.000000 5.648188 1.505740 3.109830 2.519696 2.473388 7.568661 7.670847 3.409318 5.008466 6.942508 2.435116 1.541979 2.422606 0.000000 6.538982 2.470496 3.262778 3.819885 1.468489 8.811264 9.083101 4.652008 6.431594 8.284537 3.275705 2.585396 3.376018 1.543027 0.000000 1.907771 3.727908 4.294353 4.345945 7.031116 2.898887 3.688657 1.399162 2.306694 2.569811 3.312834 4.340739 2.592392 4.727503 5.920974 0.000000 4.083314 2.776897 4.839867 3.561778 6.167301 4.510175 4.095188 1.402101 1.343925 3.566283 3.573299 3.808196 2.583641 3.698289 5.098837 2.250765 0.000000 3.051742 4.529916 5.594043 4.854337 7.917857 2.346275 2.356019 2.228480 1.390099 1.456330 4.454215 5.191883 3.693069 5.505237 6.845635 1.408276 2.173914 0.000000 3.138952 3.321703 2.139560 2.587063 5.014306 5.350640 6.208084 2.623087 4.425945 5.184915 1.105779 2.206115 2.227041 3.374329 4.334525 2.980695 3.674228 4.071154 0.000000 5.793086 3.346368 2.678301 2.039506 2.606838 7.918249 8.319239 4.338336 6.008775 7.497467 2.227043 1.101041 3.391252 2.190594 2.662919 5.308962 4.903407 6.207814 2.768763 0.000000 3.079277 2.104896 2.401784 4.278658 5.085006 5.582378 6.412834 2.126884 4.319127 5.359200 2.199189 3.345963 1.102765 3.208459 3.779954 2.844334 3.327580 4.082531 2.826127 4.143086 0.000000 6.392295 2.110334 4.183485 2.582985 2.777452 7.942367 7.726060 3.854622 4.995699 7.162816 3.342041 2.193888 3.214801 1.106076 2.197488 5.209873 3.734995 5.741234 4.131641 2.783685 4.090119 0.000000 7.074527 2.678619 4.101189 4.649942 2.147941 9.246652 9.401265 5.039569 6.686850 8.658635 4.115762 3.526890 3.840844 2.178952 1.107380 6.357035 5.345045 7.206619 5.199125 3.737700 4.115041 2.534225 0.000000 6.103762 2.737401 2.531684 4.214808 2.058160 8.670079 9.216591 4.678635 6.700354 8.298185 3.005723 2.793142 3.236669 2.179209 1.100500 5.805606 5.402110 6.899224 4.074901 2.777864 3.379375 3.103382 1.798739 0.000000 4.586804 3.976480 0.989913 3.925496 4.114605 7.419578 8.494999 4.441992 6.568920 7.400016 2.025408 2.777244 3.275543 3.647863 3.689665 4.981429 5.583308 6.254048 2.401679 2.570686 3.374307 4.667880 4.644210 2.954303 0.000000 5.013372 3.035270 4.127866 0.992718 4.698869 6.020768 5.823688 2.806016 3.513357 5.273067 2.716417 2.041163 2.986452 2.716054 4.201008 3.718479 2.675747 4.034011 2.729333 2.889444 4.081171 2.651184 4.873106 4.633468 4.473467 0.000000 5.040696 2.488420 5.099607 3.491389 5.667231 5.574539 4.951521 2.183519 2.167561 4.573645 3.864980 3.718299 2.877709 3.262279 4.643622 3.284645 1.085378 3.230176 4.190915 4.785444 3.692762 3.040540 4.759331 5.142283 5.843973 2.647601 0.000000 8.265319 4.116785 4.891020 4.299641 0.990143 10.310387 10.327624 6.188645 7.635243 9.668553 4.755540 3.525547 5.116521 2.781081 2.031555 7.490548 6.350024 8.243683 5.651035 3.191898 5.709032 2.685253 2.363858 2.885618 5.021124 4.858978 5.707070 0.000000 C8H10BrN3O6 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 0 314.0060999999999 AuxInfo=1/0/N:15,17,14,12,11,16,18,13,1,9,8,10,5,4,3,6,7,2/E:(16,17)/CRV:2.3,6.3,7.3,10.2,16.1,17.1/rA:28BrOOOOO1O1NN2NCCCCCC3C3C3HHHHHHHHHH/rB:;;;;;;;;s6s7;s3;s4s11;s2s8s11;s2s12;s5s14;s1s8;s8s9;s9s10s16;s11;s12;s13;s14;s15;s15;s3;s4;s17;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6233846 0.1928135 0.1613265 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= 8128 NPrTT= 41721 LenC2= 7223 LenP2D= 24121. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 1.88D-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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -938.172343661941 -938.177688877872 -0.005345215931 -937.968598770991 0.209090106881 -936.352088802527 1.616509968464 -938.438582073280 -2.086493270753 -937.953247257254 0.485334816025 -938.477037335803 -0.523790078549 -938.388821397791 0.088215938012 -938.571370322070 -0.182548924279 -938.573095077432 -0.001724755362 -938.574155306867 -0.001060229435 -938.574258627668 -0.000103320801 -938.574290019458 -0.000031391790 -938.574296229637 -0.000006210179 -938.574296501858 -0.000000272220 -938.574296566471 -0.000000064613 -938.574296567308 -0.000000000837 -938.574296567906 -0.000000000598 -938.574296567887 0.000000000018 -938.574296567884 0.000000000003 -938.574296568 20 9.258605003286e+02 -4.913630595127e+03 1.689198175137e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=210339103. IVT= 142549 IEndB= 142549 NGot= 939524096 MDV= 733306097 LenX= 733306097 LenY= 733265255 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523611 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=210205157. 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 85 vectors produced by pass 0 Test12= 1.03D-14 1.15D-09 XBig12= 4.03D+02 1.19D+01. AX will form 85 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.03D-14 1.15D-09 XBig12= 9.35D+02 1.25D+01. 84 vectors produced by pass 2 Test12= 1.03D-14 1.15D-09 XBig12= 3.76D+00 4.81D-01. 84 vectors produced by pass 3 Test12= 1.03D-14 1.15D-09 XBig12= 6.60D-03 7.33D-03. 73 vectors produced by pass 4 Test12= 1.03D-14 1.15D-09 XBig12= 1.67D-06 1.23D-04. 16 vectors produced by pass 5 Test12= 1.03D-14 1.15D-09 XBig12= 1.31D-10 9.74D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.15D-09 XBig12= 2.72D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 428 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.496 -4.863 158.961 6.927 2.910 85.806 296.765 -15.448 383.426 18.306 8.127 144.391 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1921.500S Sat Mar 3 07:47:46 2018 -18.82205 -18.81039 -18.79869 -18.79868 -18.79651 -18.79141 -14.21432 -14.11676 -14.04178 -10.04550 -10.03440 -10.00743 -10.00624 -10.00171 -9.99497 -9.99327 -9.97208 -1.10975 -1.02013 -0.99088 -0.97524 -0.96509 -0.95689 -0.95298 -0.87163 -0.81054 -0.74852 -0.74540 -0.74113 -0.67531 -0.65423 -0.61326 -0.59109 -0.56160 -0.55407 -0.53544 -0.52028 -0.49413 -0.48211 -0.48010 -0.47443 -0.46771 -0.45336 -0.45065 -0.44177 -0.43116 -0.42416 -0.41483 -0.40715 -0.38936 -0.37248 -0.36015 -0.33060 -0.32754 -0.31936 -0.30853 -0.30303 -0.29413 -0.28464 -0.27372 -0.26477 -0.26390 -0.25381 -0.25228 -0.24980 -0.24454 -0.23294 -0.13460 -0.08538 -0.07095 -0.02492 -0.01373 -0.01109 0.01552 0.02628 0.02953 0.03754 0.04530 0.05394 0.05941 0.07160 0.08412 0.08920 0.10192 0.10273 0.10762 0.11901 0.12220 0.13201 0.13704 0.14041 0.15373 0.16819 0.17718 0.18543 0.19558 0.20098 0.20312 0.20872 0.24137 0.25038 0.26345 0.27018 0.28876 0.29581 0.30219 0.30933 0.31425 0.31835 0.32571 0.33250 0.35116 0.35772 0.36063 0.36401 0.37263 0.37600 0.39164 0.40101 0.41353 0.42121 0.43074 0.44395 0.45437 0.47111 0.47394 0.48629 0.49331 0.50869 0.53187 0.54044 0.54759 0.56539 0.59616 0.61530 0.62271 0.62741 0.63494 0.66238 0.67144 0.68224 0.69693 0.72220 0.74308 0.75804 0.76372 0.77318 0.78774 0.79427 0.80809 0.82292 0.82404 0.85599 0.86523 0.89035 0.91824 0.92410 0.94303 0.95770 0.98074 0.98564 0.99497 1.00851 1.03520 1.05354 1.07184 1.09202 1.12294 1.13865 1.17168 1.17321 1.23238 1.27902 1.31948 1.33554 1.39488 1.43851 1.56422 1.59988 1.70339 1.72022 1.73904 1.77061 8.52874 22.31123 22.37106 22.43052 22.47333 22.53434 22.58398 22.59839 22.60761 31.32686 31.41096 31.50569 41.44081 41.45561 41.47655 41.49537 41.50841 41.55059 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 Br O O O O O O N N N C C C C C C C C H H H H H H H H H H 0.140435 -0.273091 -0.438257 -0.423493 -0.432237 -0.211555 -0.173352 -0.114315 -0.019793 0.072828 -0.167623 -0.162643 -0.104437 -0.118975 -0.380767 -0.210586 -0.199494 0.181037 0.293180 0.297300 0.321007 0.264318 0.223061 0.263515 0.362574 0.353837 0.309892 0.347634 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O O O O O N N N C C C C C C C C 0.140435 -0.273091 -0.075683 -0.069657 -0.084603 -0.211555 -0.173352 -0.114315 -0.019793 0.072828 0.125556 0.134657 0.216570 0.145343 0.105809 -0.210586 0.110398 0.181037 0.00000 -3.09641322e+00 7.94677024e-01 -2.44549617e-01 1.87496493e+02 -4.86286037e+00 1.58960769e+02 6.92650731e+00 2.91031215e+00 8.58058830e+01 -7.2933 0.0006 0.0007 0.0008 3.5753 8.4387 20.2927 31.6559 39.1719 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5443 31.6387 39.1529 45.5575 85.2232 108.3401 119.6689 131.6496 165.3766 166.7834 210.8055 234.1349 245.3786 271.5924 286.3404 301.7764 307.8415 311.5407 334.9419 362.3398 384.1425 411.6097 442.1974 504.1061 524.3916 589.3807 613.2904 637.8237 704.3514 721.5229 743.3677 744.8148 780.6928 807.9740 826.1127 885.0545 919.4156 952.0492 957.1315 977.2333 996.4154 1019.1367 1029.5039 1049.6020 1060.5888 1073.4553 1143.3872 1157.3429 1174.1101 1204.2463 1208.1459 1227.3869 1231.8827 1244.0792 1274.1959 1278.0257 1292.0141 1322.7374 1327.3464 1340.9074 1351.1764 1365.8260 1370.7286 1371.8859 1389.4340 1419.0547 1451.1248 1473.4730 3002.4928 3027.9852 3032.8032 3064.5724 3090.1231 3110.1525 3264.7043 3528.4798 3570.6876 3580.1201 7.3475 12.4903 10.6708 8.1713 5.4658 7.7059 5.1876 11.9321 6.9048 6.4533 3.6700 7.2034 7.3678 4.8958 3.1511 1.5310 2.0978 1.4731 1.5825 3.0173 5.8854 6.7383 6.3480 9.9183 4.5174 9.1669 11.9224 4.9394 6.8043 12.4503 5.3963 10.1413 6.0976 1.3294 2.4266 3.6042 3.6319 4.9097 3.7210 4.3896 3.2191 4.0412 5.6984 2.8744 3.1834 1.6372 1.2903 1.6114 1.5648 3.9168 1.6569 1.4082 2.2833 1.5229 7.6540 1.2873 1.3586 1.6322 2.4116 1.7291 1.3611 1.3340 1.2304 12.4460 1.3533 4.7970 10.0512 1.0746 1.0660 1.0860 1.0878 1.0874 1.0879 1.1006 1.0985 1.0668 1.0667 1.0666 0.0017 0.0074 0.0096 0.0100 0.0234 0.0533 0.0438 0.1218 0.1113 0.1058 0.0961 0.2327 0.2614 0.2128 0.1522 0.0821 0.1171 0.0842 0.1046 0.2334 0.5117 0.6726 0.7313 1.4850 0.7319 1.8761 2.6421 1.1839 1.9889 3.8188 1.7569 3.3147 2.1896 0.5113 0.9757 1.6634 1.8089 2.6219 2.0084 2.4699 1.8831 2.4730 3.5584 1.8657 2.1098 1.1115 0.9938 1.2717 1.2710 3.3467 1.4249 1.2499 2.0415 1.3888 7.3217 1.2388 1.3362 1.6826 2.5034 1.8317 1.4641 1.4662 1.3621 13.8011 1.5393 5.6914 12.4704 1.3747 5.6618 5.8664 5.8950 6.0169 6.1205 6.2723 6.8985 7.8253 8.0127 8.0546 1.9451 0.0666 0.8902 1.9772 2.5630 3.2180 5.2102 0.6274 1.1015 3.8074 4.0282 4.8025 4.8080 4.4561 7.4953 17.3102 179.8250 164.6070 89.7065 12.7182 2.1645 3.7590 10.6717 0.3621 20.8278 2.1450 4.7316 8.6440 8.8009 1.5729 61.1646 9.9891 68.3814 31.5164 20.4490 23.9045 26.4088 30.2063 47.8463 104.9400 93.7635 17.0053 145.9500 25.2427 43.1101 29.3913 7.8349 31.1175 25.0925 241.2909 42.4658 25.9757 7.3844 2.7448 37.5213 2.7663 8.6283 32.6798 17.3977 15.4104 7.1582 11.8730 9.5784 92.9508 11.8023 19.3931 139.3718 9.7833 40.7720 24.6139 15.6436 4.3455 3.4260 7.9780 3.5353 20.7462 12.3286 21.4977 35 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.06 -0.01 -0.02 0.03 -0.16 0.10 0.11 -0.05 0.10 -0.18 -0.10 0.03 -0.02 0.33 -0.16 0.03 0.10 -0.09 0.12 0.10 -0.08 0.03 -0.08 0.06 0.10 -0.02 0.04 0.07 0.07 -0.06 0.00 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