Gaussian 09 GINC-KIMIK2020 CBGUSER 000230185 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 391.9553999999998 0 1 AuxInfo=1/0/N:20,15,19,17,14,10,16,18,9,8,11,12,13,7,1,2,6,3,4,5/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:38BrBrOOOOCC3CC3C3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s1s7;s8;s2s8;s4s10;s5s12;s3;s9;s11s13;s6s14;s4s5;s6;s19;s7;s9;s10;s14;s14;s15;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11395.inp" -scrdir="/scratch/" chk=000230185.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 000230185 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 79 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 14 14 14 15 15 15 16 17 17 18 18 19 19 19 20 20 20 9 11 7 14 12 18 13 18 17 19 8 9 21 10 11 15 22 12 23 16 13 16 17 24 25 26 27 28 29 30 31 32 33 20 34 35 36 37 38 2.0004 1.9124 1.4483 1.4408 1.3862 1.4667 1.3848 1.4683 1.4446 1.4523 1.5192 1.5416 1.1139 1.4229 1.3928 1.5094 1.1158 1.3729 1.0927 1.4166 1.4309 1.3749 1.5328 1.1021 1.1074 1.1008 1.1002 1.0997 1.0894 1.1038 1.1035 1.098 1.0982 1.5185 1.1038 1.104 1.0945 1.0985 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 7 12 13 17 3 3 3 8 8 9 7 7 10 1 1 1 7 7 15 8 8 12 2 2 8 4 4 10 5 5 12 3 3 3 17 17 24 9 9 9 26 26 27 11 11 13 6 6 6 14 14 30 4 4 4 5 5 32 6 6 6 20 20 34 19 19 19 36 36 37 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 14 18 18 19 8 9 21 9 21 21 10 11 11 7 15 22 15 22 22 12 23 23 8 16 16 10 13 13 12 16 16 17 24 25 24 25 25 26 27 28 27 28 28 13 29 29 14 30 31 30 31 31 5 32 33 32 33 33 20 34 35 34 35 35 36 37 38 37 38 38 115.7212 106.0964 106.0295 113.4282 107.4003 102.9069 110.188 111.5967 112.0756 112.1757 116.8864 122.8207 120.2919 107.8153 108.7598 104.1611 114.0243 109.566 111.9608 116.9298 120.1 122.957 121.0223 115.8389 123.1389 128.1709 109.8474 121.9817 109.9903 128.0753 121.9344 109.3009 111.4724 102.0305 112.3094 111.7653 109.5204 111.4067 112.7164 111.7849 106.9271 106.9827 106.6742 115.723 122.166 122.1107 102.9353 110.5874 109.4407 111.7471 112.6213 109.355 108.0348 107.8982 107.9163 107.8182 107.83 117.0462 103.7882 108.8778 108.8518 112.5393 112.5407 109.9658 111.5745 111.0025 110.9885 108.326 108.3117 106.4456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 14 14 14 7 7 7 18 18 12 12 12 18 18 13 13 13 19 19 19 17 17 17 3 3 9 9 21 21 3 3 3 8 8 8 21 21 21 7 7 11 11 7 7 10 10 1 1 1 7 7 7 22 22 22 8 8 23 23 2 2 8 8 4 4 10 10 5 5 12 12 3 3 3 24 24 24 25 25 25 6 6 6 34 34 34 35 35 35 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 7 7 7 14 14 14 12 12 18 18 18 13 13 18 18 18 17 17 17 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 8 9 21 17 24 25 10 13 5 32 33 12 16 4 32 33 14 30 31 20 34 35 10 11 10 11 10 11 1 15 22 1 15 22 1 15 22 12 23 12 23 2 16 2 16 26 27 28 26 27 28 26 27 28 4 13 4 13 13 29 13 29 5 16 5 16 11 29 11 29 6 30 31 6 30 31 6 30 31 36 37 38 36 37 38 36 37 38 -97.2426 144.8829 25.092 -80.8772 43.8708 160.6758 179.7866 -0.2414 0.3966 116.713 -115.943 0.2583 -179.6544 -0.4031 -116.7714 115.9927 173.9358 54.4397 -66.0919 179.6647 59.5957 -60.2772 -31.1681 148.4705 80.9063 -99.4551 -152.3234 27.3152 -68.1814 170.9494 44.5825 176.9413 56.0721 -70.2947 50.2255 -70.6436 162.9895 179.8654 1.1522 0.2171 -178.4961 0.1182 -179.8548 179.7449 -0.2281 179.4237 -60.3677 59.7846 -60.2348 59.9738 -179.8739 64.8701 -174.9213 -54.769 179.9168 -0.0522 -1.41 178.621 -179.9173 -0.1192 0.0569 179.855 -0.0112 179.9078 179.9628 -0.1181 -179.9827 0.2191 0.114 -179.6842 -178.9872 -60.298 63.2595 56.7541 175.4432 -60.9993 -66.8005 51.8887 175.4462 -179.9754 -59.0463 59.1233 -62.4237 58.5054 176.6751 62.5031 -176.5678 -58.3982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 228 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 38 38 38 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= 11935 NPrTT= 59097 LenC2= 10357 LenP2D= 32711. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 238 RedAO= T EigKep= 3.74D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00484 0.00518 0.00523 0.00762 0.00806 0.00963 0.01002 0.01063 0.01142 0.01425 0.01810 0.01964 0.02028 0.02052 0.02140 0.02154 0.02242 0.02468 0.03639 0.04981 0.05105 0.05344 0.05425 0.05600 0.05710 0.05717 0.05727 0.05769 0.05817 0.05875 0.06017 0.06295 0.07354 0.08126 0.09874 0.10493 0.10861 0.11159 0.11529 0.11565 0.11798 0.13276 0.13541 0.13569 0.13757 0.15788 0.15984 0.15998 0.16000 0.16009 0.16016 0.16040 0.16128 0.17206 0.17843 0.18131 0.20450 0.21154 0.21912 0.22983 0.23117 0.23821 0.24116 0.24655 0.24897 0.24994 0.25041 0.25159 0.26546 0.27728 0.29221 0.30049 0.30579 0.31549 0.31940 0.32272 0.32442 0.32872 0.33061 0.33255 0.33265 0.33292 0.33448 0.33481 0.33638 0.33719 0.33793 0.33841 0.33896 0.33899 0.33962 0.34322 0.34561 0.34885 0.35388 0.37984 0.38135 0.38809 0.39306 0.40328 0.41259 0.42254 0.45530 0.46240 0.46547 0.48453 0.50037 RFO step: Lambda=-3.08123238D-07. 1 2 3 0.00213935 0.00000349 0.00000000 0.00000159 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.88583 3.72700 2.77642 2.78724 2.67412 2.81143 2.66704 2.81970 2.76776 2.78019 2.90081 2.91986 2.09191 2.70372 2.67543 2.89189 2.08464 2.62823 2.06499 2.68720 2.66867 2.63556 2.90131 2.09367 2.08268 2.09056 2.08424 2.08281 2.06221 2.09908 2.10327 2.08435 2.08454 2.88740 2.10346 2.10331 2.08875 2.08562 2.08560 1.99484 1.84471 1.84127 1.96217 1.91574 1.84339 1.93990 1.94527 1.91459 1.90424 2.04495 2.16876 2.06942 1.88659 1.88640 1.79000 2.01893 1.90609 1.96017 2.06590 2.08132 2.13522 2.11476 2.01811 2.15027 2.23072 1.92632 2.12608 1.93349 2.22458 2.12504 1.93457 1.94223 1.84360 1.92834 1.91687 1.89602 1.91762 1.94662 1.92595 1.89048 1.88933 1.89250 2.02960 2.12851 2.12505 1.85249 1.93792 1.92902 1.91954 1.94001 1.88545 1.87897 1.90384 1.90403 1.89988 1.89943 1.97533 1.87817 1.91287 1.91272 1.93896 1.93858 1.88260 1.92792 1.92839 1.92723 1.89503 1.89497 1.88933 -1.40772 2.77642 0.71346 -1.47980 0.67357 2.72805 3.12595 -0.00353 0.00535 2.06429 -2.05316 0.00312 -3.12540 -0.00520 -2.06669 2.05628 3.10499 1.01931 -1.07281 -3.12820 1.04452 -1.01828 -0.71385 2.41712 1.32215 -1.83007 -2.85013 0.28084 -1.17553 2.99072 0.75937 3.02808 0.91114 -1.32022 0.91113 -1.20581 2.84602 -3.14087 0.04144 0.01072 -3.09015 -0.00379 -3.13589 3.12704 -0.00506 3.05438 -1.13228 0.97240 -1.11176 0.98476 3.08944 1.09245 -3.09421 -0.98953 -3.13636 -0.00813 -0.03682 3.09140 -3.13609 -0.00181 -0.00351 3.13077 0.00026 3.12965 -3.13007 -0.00068 3.13365 -0.00064 0.00643 -3.12786 -3.11337 -1.01571 1.07155 1.00848 3.10613 -1.08979 -1.08280 1.01486 3.10212 3.14080 -1.04520 1.04444 -1.04837 1.04882 3.13845 1.04720 -3.13880 -1.04916 -0.00005 -0.00002 0.00004 -0.00003 0.00000 0.00003 0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00009 -0.00004 -0.00003 -0.00010 0.00001 0.00002 -0.00002 0.00001 -0.00004 -0.00005 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00017 -0.00001 -0.00002 -0.00008 0.00006 -0.00005 0.00001 0.00002 -0.00002 -0.00002 0.00007 -0.00005 -0.00002 -0.00005 0.00005 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00004 0.00000 0.00004 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00003 -0.00002 -0.00002 0.00003 -0.00004 0.00002 0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00004 0.00000 0.00002 -0.00001 0.00000 0.00005 0.00003 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00003 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00012 0.00007 0.00002 -0.00005 0.00009 0.00005 0.00010 0.00004 0.00005 0.00003 -0.00006 -0.00012 -0.00004 -0.00004 0.00000 0.00005 0.00000 0.00002 0.00001 -0.00006 -0.00010 0.00005 0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00014 -0.00008 -0.00007 -0.00012 -0.00003 0.00011 0.00012 -0.00008 -0.00004 -0.00008 0.00002 -0.00001 -0.00002 -0.00009 -0.00002 -0.00013 0.00006 0.00008 0.00007 -0.00001 -0.00001 0.00002 -0.00008 0.00004 0.00004 -0.00005 0.00005 0.00000 0.00003 -0.00006 0.00003 0.00008 0.00005 0.00002 -0.00010 -0.00001 -0.00004 -0.00007 -0.00006 -0.00009 0.00004 0.00009 0.00011 -0.00005 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0.00034 -0.00009 -0.00004 0.00013 -0.00019 -0.00015 0.00021 -0.00012 -0.00008 -0.00015 0.00021 0.00026 0.00003 -0.00039 0.00007 0.00004 -0.00020 0.00015 -0.00003 -0.00006 0.00009 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00007 -0.00008 0.00018 -0.00004 -0.00018 0.00005 -0.00006 -0.00016 -0.00014 0.00012 0.00012 0.00013 -0.00002 -0.00014 0.00016 -0.00006 0.00010 -0.00001 -0.00006 0.00016 -0.00012 -0.00004 0.00010 0.00010 0.00007 0.00007 -0.00028 0.00010 -0.00007 -0.00002 0.00003 0.00009 -0.00013 -0.00010 -0.00011 0.00001 0.00007 0.00005 0.00010 -0.00060 -0.00089 -0.00063 0.00149 0.00144 0.00157 -0.00060 -0.00074 0.00119 0.00129 0.00107 0.00076 0.00061 -0.00119 -0.00132 -0.00106 0.00184 0.00190 0.00199 -0.00102 -0.00107 -0.00086 0.00044 0.00141 0.00062 0.00159 0.00038 0.00135 0.00112 0.00094 0.00116 0.00070 0.00051 0.00074 0.00095 0.00077 0.00099 0.00045 0.00073 -0.00046 -0.00018 -0.00036 -0.00054 0.00063 0.00045 0.00037 0.00038 0.00035 0.00036 0.00038 0.00034 -0.00010 -0.00009 -0.00012 0.00010 0.00025 -0.00020 -0.00005 -0.00036 -0.00014 -0.00019 0.00003 -0.00001 0.00013 -0.00014 0.00000 0.00013 -0.00009 -0.00004 -0.00026 -0.00011 -0.00006 -0.00015 -0.00004 0.00001 -0.00007 0.00004 0.00009 0.00000 0.00025 0.00020 0.00026 0.00024 0.00019 0.00024 0.00016 0.00011 0.00017 3.88547 3.72692 2.77655 2.78728 2.67408 2.81149 2.66702 2.81976 2.76775 2.78027 2.90083 2.91976 2.09180 2.70367 2.67527 2.89191 2.08468 2.62820 2.06502 2.68715 2.66859 2.63548 2.90140 2.09370 2.08267 2.09055 2.08424 2.08282 2.06223 2.09910 2.10330 2.08436 2.08461 2.88751 2.10349 2.10332 2.08876 2.08561 2.08558 1.99434 1.84471 1.84125 1.96197 1.91608 1.84330 1.93987 1.94540 1.91440 1.90409 2.04516 2.16864 2.06934 1.88645 1.88661 1.79026 2.01896 1.90570 1.96023 2.06593 2.08112 2.13536 2.11473 2.01805 2.15036 2.23071 1.92633 2.12609 1.93353 2.22457 2.12501 1.93464 1.94215 1.84378 1.92830 1.91669 1.89607 1.91756 1.94646 1.92581 1.89060 1.88944 1.89263 2.02958 2.12837 2.12521 1.85244 1.93802 1.92900 1.91948 1.94017 1.88533 1.87892 1.90394 1.90413 1.89995 1.89950 1.97504 1.87827 1.91280 1.91270 1.93899 1.93867 1.88248 1.92782 1.92828 1.92724 1.89510 1.89502 1.88943 -1.40832 2.77553 0.71282 -1.47830 0.67501 2.72961 3.12534 -0.00427 0.00654 2.06559 -2.05208 0.00388 -3.12479 -0.00639 -2.06801 2.05522 3.10683 1.02121 -1.07081 -3.12922 1.04344 -1.01914 -0.71341 2.41853 1.32277 -1.82848 -2.84975 0.28219 -1.17440 2.99166 0.76053 3.02877 0.91165 -1.31948 0.91208 -1.20504 2.84702 -3.14043 0.04217 0.01025 -3.09034 -0.00415 -3.13643 3.12767 -0.00461 3.05474 -1.13190 0.97274 -1.11140 0.98514 3.08978 1.09235 -3.09429 -0.98965 -3.13626 -0.00788 -0.03702 3.09136 -3.13645 -0.00195 -0.00370 3.13080 0.00025 3.12978 -3.13021 -0.00068 3.13378 -0.00073 0.00639 -3.12812 -3.11348 -1.01578 1.07140 1.00844 3.10615 -1.08986 -1.08276 1.01495 3.10212 3.14105 -1.04500 1.04469 -1.04813 1.04901 3.13870 1.04736 -3.13869 -1.04900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000027 0.008295 0.002139 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.970564e-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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 13 14 14 14 15 15 15 16 17 17 18 18 19 19 19 20 20 20 9 11 7 14 12 18 13 18 17 19 8 9 21 10 11 15 22 12 23 16 13 16 17 24 25 26 27 28 29 30 31 32 33 20 34 35 36 37 38 2.0563 1.9722 1.4692 1.4749 1.4151 1.4877 1.4113 1.4921 1.4646 1.4712 1.535 1.5451 1.107 1.4307 1.4158 1.5303 1.1031 1.3908 1.0927 1.422 1.4122 1.3947 1.5353 1.1079 1.1021 1.1063 1.1029 1.1022 1.0913 1.1108 1.113 1.103 1.1031 1.5279 1.1131 1.113 1.1053 1.1037 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 7 12 13 17 3 3 3 8 8 9 7 7 10 1 1 1 7 7 15 8 8 12 2 2 8 4 4 10 5 5 12 3 3 3 17 17 24 9 9 9 26 26 27 11 11 13 6 6 6 14 14 30 4 4 4 5 5 32 6 6 6 20 20 34 19 19 19 36 36 37 3 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 14 18 18 19 8 9 21 9 21 21 10 11 11 7 15 22 15 22 22 12 23 23 8 16 16 10 13 13 12 16 16 17 24 25 24 25 25 26 27 28 27 28 28 13 29 29 14 30 31 30 31 31 5 32 33 32 33 33 20 34 35 34 35 35 36 37 38 37 38 38 114.296 105.6943 105.4972 112.424 109.7635 105.6186 111.1483 111.4558 109.6978 109.105 117.167 124.2611 118.5692 108.0939 108.0829 102.5593 115.6763 109.2111 112.3092 118.3671 119.2508 122.3389 121.1671 115.6292 123.2016 127.8109 110.3699 121.8155 110.7808 127.459 121.756 110.8425 111.2813 105.6306 110.4855 109.8284 108.6337 109.8715 111.5328 110.3489 108.3165 108.2504 108.4325 116.2874 121.9547 121.7566 106.1401 111.0346 110.5245 109.9818 111.1543 108.0284 107.6568 109.0822 109.093 108.8552 108.8293 113.1778 107.6112 109.5997 109.5908 111.0943 111.0725 107.8653 110.4615 110.4885 110.4222 108.5772 108.5738 108.2507 -DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 14 14 14 7 7 7 18 18 12 12 12 18 18 13 13 13 19 19 19 17 17 17 3 3 9 9 21 21 3 3 3 8 8 8 21 21 21 7 7 11 11 7 7 10 10 1 1 1 7 7 7 22 22 22 8 8 23 23 2 2 8 8 4 4 10 10 5 5 12 12 3 3 3 24 24 24 25 25 25 6 6 6 34 34 34 35 35 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 7 7 7 14 14 14 12 12 18 18 18 13 13 18 18 18 17 17 17 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 8 9 21 17 24 25 10 13 5 32 33 12 16 4 32 33 14 30 31 20 34 35 10 11 10 11 10 11 1 15 22 1 15 22 1 15 22 12 23 12 23 2 16 2 16 26 27 28 26 27 28 26 27 28 4 13 4 13 13 29 13 29 5 16 5 16 11 29 11 29 6 30 31 6 30 31 6 30 31 36 37 38 36 37 38 36 37 -80.6563 159.077 40.8781 -84.7861 38.5926 156.3056 179.1036 -0.2023 0.3067 118.2754 -117.6371 0.1786 -179.0722 -0.2977 -118.4129 117.8163 177.9026 58.4022 -61.4672 -179.2325 59.8464 -58.343 -40.9004 138.491 75.7534 -104.8552 -163.3004 16.091 -67.3527 171.3555 43.5084 173.496 52.2042 -75.6429 52.204 -69.0878 163.0651 -179.9588 2.3745 0.6139 -177.0528 -0.2173 -179.6733 179.1661 -0.2898 175.0029 -64.8748 55.7141 -63.6994 56.4228 177.0118 62.5928 -177.2849 -56.6959 -179.7004 -0.466 -2.1099 177.1245 -179.6846 -0.1038 -0.201 179.3799 0.015 179.3156 -179.3398 -0.0392 179.5449 -0.0369 0.3687 -179.2131 -178.3829 -58.1961 61.3952 57.7815 177.9683 -62.4404 -62.0397 58.1472 177.7384 179.9547 -59.8854 59.8419 -60.0671 60.0928 179.8201 60.0001 -179.8399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391.9553999999998 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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 1 Br 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 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0.91899 0.17554 0.18644 0.17930 1.17426 0.81407 0.74611 0.51729 0.87773 0.83914 0.94261 0.08309 0.15246 0.15766 1.17440 0.81413 0.75231 0.59252 0.81889 0.83458 0.94556 0.02982 0.08757 0.20504 1.17459 0.81395 0.78002 0.61188 0.86306 0.97344 0.67416 0.09800 0.16819 0.06068 1.17441 0.81423 0.75044 0.58172 0.72246 0.91459 0.95361 0.02086 0.10406 0.17320 1.17421 0.81433 0.72839 0.67028 0.91464 0.88261 0.93015 0.19484 0.15052 0.22811 0.50878 0.21619 0.50533 0.18880 0.50390 0.18623 0.51625 0.26805 0.51390 0.25529 0.50961 0.24032 0.50841 0.24047 0.51076 0.23807 0.50869 0.21520 0.51590 0.26584 0.51897 0.27421 0.51624 0.24014 0.51612 0.23973 0.51879 0.29245 0.51849 0.28917 0.51305 0.28397 0.51068 0.25901 0.51070 0.25890 -2.0492 1.1903 -0.1697 2.3759 -117.0144 -139.5080 -141.8871 -4.7575 -5.0250 3.5878 15.7888 -6.7048 -9.0839 -4.7575 -5.0250 3.5878 -20.8437 131.0230 26.7939 -53.6421 64.0598 35.4692 -2.7740 32.2299 8.8163 1.0772 -6852.9893 -2666.8623 -1542.6615 115.6226 -431.4549 315.7276 62.8176 -255.3265 32.2634 -1651.0215 -1572.8236 -728.3256 67.4669 -145.5335 149.1108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391.9553999999998 AuxInfo=1/0/N:20,15,19,17,14,10,16,18,9,8,11,12,13,7,1,2,6,3,4,5/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:38BrBrOOOOCC3CC3C3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s1s7;s8;s2s8;s4s10;s5s12;s3;s9;s11s13;s6s14;s4s5;s6;s19;s7;s9;s10;s14;s14;s15;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.319568 0.000000 3.216459 4.566884 0.000000 7.524573 6.135876 5.191584 0.000000 8.448874 5.403624 6.318182 2.405507 0.000000 5.558735 5.788090 3.720730 7.893531 8.511890 0.000000 2.930748 3.327136 1.469220 5.050139 5.742677 4.471707 0.000000 4.352810 2.963840 2.457677 3.779171 4.213178 5.246795 1.535040 0.000000 2.056292 4.167668 2.401750 5.583766 6.449888 5.678979 1.545125 2.545371 0.000000 5.111033 4.290229 2.842750 2.519903 3.641244 5.898626 2.531588 1.430745 3.220088 0.000000 5.276858 1.972243 3.702243 4.169920 3.748030 5.799790 2.609163 1.415777 3.562868 2.447210 0.000000 6.438624 4.740059 4.183021 1.415084 2.323888 6.899797 3.808289 2.423267 4.473454 1.390802 2.768695 0.000000 7.083150 4.188155 5.013928 2.321200 1.411337 7.321745 4.349869 2.815704 5.114952 2.449393 2.392460 1.412202 0.000000 4.265758 4.737948 1.474946 5.723089 6.643500 2.398442 2.473321 3.162006 3.737523 3.606819 4.091125 4.738116 5.400328 0.000000 2.919539 3.910690 3.813484 5.899703 6.363733 6.887221 2.603526 3.033037 1.530323 3.806225 3.554932 4.760582 5.102508 5.043281 0.000000 6.622641 2.887564 4.862532 3.643560 2.516203 6.854994 3.924227 2.496272 4.784603 2.879438 1.422005 2.452062 1.394676 5.164872 4.620339 0.000000 4.116332 5.099094 2.478719 7.217654 7.980501 1.464635 3.224458 4.266499 4.283870 4.984508 5.016805 6.155223 6.688591 1.535307 5.547145 6.227205 0.000000 8.714608 6.497131 6.428477 1.487745 1.492120 8.850753 6.117117 4.683080 6.715033 3.679090 4.645305 2.314049 2.311632 6.831450 6.809585 3.680035 8.290411 0.000000 6.091340 6.619737 4.910648 9.335827 9.877460 1.471214 5.558985 6.487781 6.611833 7.259121 6.960409 8.298309 8.661882 3.748149 7.759821 8.075732 2.439990 10.282656 0.000000 7.599117 7.569487 6.134383 10.101758 10.533732 2.420608 6.815631 7.551769 7.989295 8.243489 7.905312 9.142389 9.427274 4.808621 9.122655 8.870700 3.756069 10.943852 1.527945 0.000000 2.981798 2.735721 2.134853 5.907130 6.268842 4.086857 1.106989 2.174231 2.175428 3.436383 2.725800 4.582487 4.860272 2.627211 2.928141 4.139020 2.911121 6.839217 5.001888 6.274082 0.000000 2.536097 5.081695 2.501227 5.222900 6.465993 6.100795 2.173952 2.913268 1.103144 3.078237 4.131928 4.330769 5.226121 3.971101 2.200112 5.187508 4.713915 6.484687 7.115691 8.468207 3.069034 0.000000 4.873234 5.146912 2.525153 2.849773 4.503555 5.832886 2.697686 2.183810 3.165623 1.092747 3.435353 2.180454 3.450074 3.447531 4.049232 3.971414 4.853004 4.236745 7.191667 8.217043 3.744320 2.701363 0.000000 4.942775 4.112906 2.142233 5.334974 5.923011 2.632371 2.618423 2.825214 4.106077 3.367445 3.447771 4.280150 4.715320 1.107922 5.192119 4.393396 2.185236 6.264123 4.033330 4.893077 2.639218 4.455274 3.516483 0.000000 4.972194 5.741940 2.065445 5.732762 6.925945 2.655506 3.342126 3.865469 4.467018 3.936094 4.881482 4.978004 5.803012 1.102107 5.853200 5.797354 2.172493 6.904156 4.024001 4.899700 3.679403 4.458955 3.555600 1.795110 0.000000 3.928161 3.831324 4.128866 5.091522 5.432429 7.333231 2.893565 2.731476 2.171785 3.297455 3.097115 4.002429 4.260153 5.329417 1.106276 3.899663 6.072375 5.887763 8.337299 9.618258 3.377261 2.559817 3.711449 5.315162 6.077727 0.000000 3.129358 3.282679 4.214997 6.548131 6.679163 6.791672 2.862783 3.331627 2.190285 4.397919 3.501235 5.293242 5.391995 5.231959 1.102934 4.633681 5.525142 7.329847 7.540360 8.885248 2.760669 3.118776 4.797132 5.273277 6.170475 1.790870 0.000000 3.020755 4.934755 4.574205 6.602957 7.195960 7.714008 3.543098 4.062663 2.174791 4.659687 4.629737 5.590766 6.007832 5.891803 1.102174 5.617764 6.316145 7.542461 8.511924 9.930086 3.887699 2.528069 4.750850 6.160937 6.639522 1.789508 1.788850 0.000000 7.413582 2.977244 5.818897 4.497239 2.833930 7.473714 4.811172 3.486252 5.658135 3.970657 2.203529 3.447829 2.176708 6.011483 5.324712 1.091272 6.952451 4.226984 8.613821 9.324952 4.846095 6.155930 5.062455 5.156996 6.688935 4.610307 5.165416 6.302390 0.000000 3.821082 5.953991 2.724908 7.747835 8.744567 2.132346 3.667710 4.899016 4.396199 5.498255 5.817780 6.761648 7.444317 2.180955 5.763454 7.068703 1.110788 8.933925 2.706525 4.098601 3.498126 4.686762 5.171821 3.103954 2.502115 6.401943 5.839956 6.377081 7.856902 0.000000 3.708238 4.388615 2.769061 7.480930 7.997964 2.127677 2.994514 4.124775 3.983660 5.114742 4.680888 6.282839 6.649896 2.197564 5.044445 5.983378 1.113002 8.475724 2.723814 4.114024 2.335123 4.647873 5.151275 2.561639 3.105287 5.650186 4.830196 5.825262 6.614307 1.799408 0.000000 9.202305 7.153135 7.164569 2.122008 2.122916 9.818969 6.777810 5.370501 7.171130 4.350235 5.333610 3.043980 3.040360 7.715387 7.109810 4.349242 9.170210 1.102990 11.244635 11.964658 7.542501 6.873604 4.841978 7.212387 7.803149 6.113887 7.686167 7.725563 4.822399 9.761721 9.318488 0.000000 9.447433 7.132364 6.910887 2.122223 2.122661 8.995855 6.761755 5.357447 7.504276 4.338695 5.319342 3.039571 3.035890 7.120893 7.730164 4.337247 8.595332 1.103092 10.441678 10.965130 7.452842 7.264660 4.813889 6.503522 7.071800 6.860274 8.226309 8.504607 4.806677 9.266632 8.875078 1.841508 0.000000 5.856581 6.129924 5.104238 9.592862 9.943073 2.121823 5.474240 6.444667 6.466857 7.399723 6.770505 8.445129 8.683241 4.097643 7.456103 7.938349 2.698544 10.484954 1.113104 2.190397 4.731589 7.118523 7.445306 4.284268 4.623840 8.085748 7.091371 8.200540 8.390383 3.063866 2.504891 11.420200 10.723117 0.000000 5.919330 7.317208 5.058010 9.771027 10.523477 2.121650 5.849050 6.941297 6.710136 7.641840 7.578293 8.777692 9.277561 4.066810 7.942419 8.760515 2.686503 10.827218 1.113023 2.190060 5.385136 7.122724 7.431106 4.606507 4.218284 8.606887 7.799619 8.584786 9.377686 2.473383 3.078823 11.752775 11.017436 1.799435 0.000000 8.186648 8.327456 7.045452 11.174690 11.572759 3.392662 7.681719 8.500787 8.773233 9.255575 8.824929 10.185832 10.446665 5.788335 9.871492 9.827376 4.597956 12.018605 2.176495 1.105320 7.068464 9.291114 9.224893 5.919671 5.913024 10.436268 9.572011 10.633481 10.242189 4.808254 4.830546 13.033698 12.055175 2.537057 2.536256 0.000000 7.955222 7.152698 6.300407 9.862150 10.067347 2.673402 6.831785 7.381130 8.124296 8.110602 7.554880 8.884706 9.021774 4.920070 9.155733 8.410535 4.053174 10.574658 2.175590 1.103663 6.239495 8.664682 8.217750 4.752561 5.097189 9.561291 8.857786 10.039971 8.763952 4.644173 4.295002 11.618736 10.557118 2.536785 3.106704 1.793622 0.000000 7.999741 8.186046 6.261716 10.033190 10.636436 2.672040 7.132357 7.814519 8.316534 8.329341 8.281045 9.198178 9.590548 4.893135 9.552057 9.184842 4.043802 10.910882 2.174739 1.103650 6.744190 8.666526 8.203487 5.041955 4.733258 10.001738 9.429524 10.352763 9.706799 4.278568 4.649738 11.942582 10.853052 3.106363 2.535532 1.793573 1.788589 0.000000 0.2143252 0.1254434 0.1106696 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= 227 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11935 NPrTT= 59097 LenC2= 10352 LenP2D= 32579. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 238 RedAO= T EigKep= 4.11D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 227 228 228 229 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -870.493649689451 -870.553710848156 -0.060061158705 -870.750340359147 -0.196629510991 -870.754329963396 -0.003989604249 -870.788866364770 -0.034536401374 -870.790317921114 -0.001451556344 -870.790373436611 -0.000055515497 -870.790390688984 -0.000017252373 -870.790391964244 -0.000001275260 -870.790392272045 -0.000000307801 -870.790392282805 -0.000000010760 -870.790392285353 -0.000000002547 -870.790392285511 -0.000000000158 -870.790392285479 0.000000000032 -870.790392285 14 8.498088186869e+02 -5.038541284729e+03 1.810072369597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476715. IVT= 191414 IEndB= 191414 NGot= 939524096 MDV= 534873222 LenX= 534873222 LenY= 534816137 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.06224019e-01 4.68291315e-01 -6.67666842e-02 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 35 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010655759 -0.009376170 0.004014094 0.009392275 -0.008662581 -0.017812640 -0.005595505 -0.003735628 0.012094743 -0.001573496 0.005315964 0.015640745 -0.011741459 0.004119831 -0.011512022 -0.001415160 0.008207872 -0.000947273 0.002883550 0.000611161 0.008810687 0.008132142 -0.004019539 0.003518593 -0.009782440 0.003161842 -0.000882892 0.004099206 -0.002831781 0.004522636 -0.008977588 0.005083551 -0.001729941 -0.004341168 -0.003688795 -0.019736258 0.010191781 -0.001316972 0.018525118 0.001355526 -0.000666718 0.012023886 -0.007561353 -0.014312868 -0.005552229 0.000692852 -0.002457263 -0.008478872 -0.000344016 0.014304659 -0.001932111 -0.005334424 0.004178251 0.002847171 -0.003181992 0.009551092 -0.002051714 0.006938469 0.002127898 -0.001753989 -0.006005336 -0.003934126 0.002105676 0.003624861 0.001299795 -0.007830158 0.000475842 0.000084318 -0.001602413 0.002575448 0.002375697 -0.004123377 0.007706378 0.002204648 -0.006289780 -0.002670905 0.003148255 0.000969555 0.002489067 0.001124800 -0.000942494 0.000549449 -0.001530566 0.003248930 -0.000378078 0.000074767 -0.001225904 -0.002275485 -0.003027073 0.003450278 -0.003128475 -0.005560610 -0.001403036 -0.005158626 0.005168623 0.001878403 -0.006385975 0.003248065 0.002408924 0.004339758 -0.004676153 -0.002705004 0.004994367 -0.003370719 0.002760045 0.007282005 -0.001284259 -0.000957430 -0.001965961 -0.001406845 -0.003769250 -0.000561293 0.000467580 0.004419304 0.019736258 0.006252904 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -870.805340303177 -870.805404083342 -0.000063780165 -870.805404045902 0.000000037440 -870.805404469721 -0.000000423820 -870.805404536047 -0.000000066326 -870.805404551677 -0.000000015630 -870.805404552160 -0.000000000483 -870.805404552240 -0.000000000079 -870.805404552234 0.000000000005 -870.805404552 9 8.489674989922e+02 -5.001705750886e+03 1.792100090021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476715. IVT= 191414 IEndB= 191414 NGot= 939524096 MDV= 534873222 LenX= 534873222 LenY= 534816137 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 -18.830149 -18.827819 -18.772343 -18.757650 -10.033737 -9.993037 -9.989372 -9.979282 -9.975171 -9.965794 -9.944016 -9.942822 -9.940279 -9.939911 -9.937512 -9.933231 -9.901148 -9.883514 -1.047207 -0.964357 -0.944920 -0.925839 -0.821732 -0.766798 -0.763273 -0.723913 -0.698821 -0.698101 -0.681007 -0.658660 -0.640011 -0.613826 -0.587332 -0.573912 -0.549518 -0.540606 -0.533729 -0.492919 -0.479502 -0.477641 -0.462625 -0.454935 -0.440087 -0.424853 -0.420009 -0.417516 -0.411744 -0.403533 -0.394291 -0.386303 -0.377846 -0.376490 -0.362176 -0.352642 -0.341313 -0.336163 -0.334555 -0.334190 -0.333499 -0.328788 -0.321334 -0.315838 -0.306383 -0.303633 -0.275893 -0.266817 -0.263832 -0.263221 -0.239347 -0.236421 -0.235032 -0.214770 -0.201882 -0.199942 -0.068419 -0.062204 -0.060290 -0.039569 0.011032 0.024856 0.028306 0.032925 0.035748 0.038244 0.052112 0.055270 0.059609 0.070289 0.074102 0.089528 0.095958 0.098866 0.103973 0.111416 0.117442 0.128279 0.131110 0.142392 0.146020 0.148931 0.154349 0.161736 0.164793 0.164945 0.166547 0.173949 0.175725 0.179867 0.184731 0.188617 0.190494 0.193237 0.198132 0.203709 0.212784 0.220263 0.227028 0.228373 0.230498 0.241123 0.252951 0.262714 0.266225 0.271528 0.277506 0.280847 0.285285 0.295211 0.299650 0.307579 0.313809 0.320384 0.331037 0.332926 0.341129 0.341557 0.356687 0.359250 0.364491 0.370113 0.380509 0.382852 0.389603 0.393087 0.405448 0.416447 0.418176 0.420521 0.424855 0.431103 0.446322 0.451184 0.455510 0.470460 0.475103 0.482189 0.497903 0.506577 0.515016 0.529733 0.537899 0.547616 0.563939 0.568834 0.596041 0.601305 0.618927 0.655535 0.706534 0.718167 0.743797 0.761871 0.769564 0.790077 0.801750 0.806636 0.821435 0.829620 0.860387 0.864799 0.872149 0.901633 0.915928 0.920805 0.935851 0.941975 0.962127 0.972554 0.980654 0.988004 1.005424 1.029485 1.039322 1.044871 1.064629 1.070126 1.081360 1.085030 1.093648 1.112829 1.116821 1.137286 1.139140 1.156590 1.160886 1.193890 1.206233 1.227299 1.232643 1.255949 1.300577 1.331622 1.411085 1.451029 1.710956 1.732271 1.746568 1.750797 6.881632 8.108476 22.264333 22.437616 22.480031 22.484422 22.527457 22.534299 22.550905 22.598706 22.621642 22.631914 22.642011 22.660588 22.696954 22.769848 41.511860 41.527881 41.535705 41.543701 29.116300 29.116287 29.117660 29.118232 15.959628 15.953683 15.953443 15.956913 15.958055 15.959400 15.954698 15.957933 15.960217 15.954087 15.958506 15.953605 15.956193 15.956675 2.308343 2.815432 2.417736 2.490366 1.451996 1.113114 1.055187 1.385866 1.551470 1.522421 1.186395 1.527954 1.735320 1.771635 1.559268 1.743221 1.589510 1.420672 1.428263 1.420896 1.685341 1.197423 1.486952 1.442269 1.134595 1.492217 1.254826 1.139177 1.341266 1.540303 1.067924 1.242955 1.276082 1.190628 1.400457 1.312364 1.228850 1.751139 1.849916 2.382710 1.321062 1.440306 1.297713 1.185798 1.047435 1.155942 1.599621 1.455438 1.731271 1.257293 1.290601 0.943899 0.885693 2.075381 2.007693 2.014631 1.525420 1.524082 1.516442 1.582721 2.097469 0.559782 1.531714 1.030087 1.567268 0.995915 0.550620 0.797598 0.409883 1.788661 1.819532 1.393595 1.559734 1.342242 1.277731 1.248727 1.183928 1.197900 1.388807 1.365608 1.775093 1.317512 1.335550 1.207609 1.478284 1.649434 1.265454 1.243035 1.215783 1.394372 1.547674 1.478960 1.411909 1.439857 1.294772 1.396532 1.403393 1.081277 1.598428 1.960984 1.654685 1.362173 1.247891 1.758797 1.710527 1.355658 1.264743 1.397275 1.599762 1.340225 1.303050 1.175260 1.400267 1.898068 1.649392 1.878484 1.619014 1.868418 1.824062 1.968565 2.196740 2.121130 1.593232 1.364868 2.305277 2.087777 1.968000 1.745748 1.948344 1.764359 1.732739 1.941362 1.912452 1.725247 1.887129 1.831250 1.333741 1.778088 1.750697 1.631779 1.762182 1.855546 1.649918 2.184829 2.466092 2.222800 2.835910 2.664678 1.930778 2.035983 2.242971 2.089230 2.578554 2.385139 2.455118 2.395059 2.563971 2.601771 2.829931 2.539900 2.921925 2.749341 2.784738 2.780816 2.886604 2.903208 2.934716 2.909703 2.937030 2.731584 2.891066 2.812380 2.821732 2.848526 2.863630 2.701113 2.607078 2.793324 2.625545 2.675624 2.785355 2.755434 2.796326 2.870464 2.665820 2.970241 2.666048 2.788434 2.785643 2.813092 2.966641 2.776152 2.893188 2.877529 2.999723 3.042689 5.260497 5.337102 5.524465 5.071403 3.235882 3.558606 57.398317 57.394390 57.401579 57.404365 57.406802 57.407383 57.402534 57.381545 57.389931 57.380164 57.391846 57.388069 57.401018 57.383582 105.844736 105.839383 105.846509 105.842441 8.489674989922D+02 PT3097.700S Thu Jan 4 17:39:38 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Br Br O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.023239 0.020632 -0.271094 -0.245223 -0.241839 -0.270096 -0.191749 0.638244 -0.468235 -0.460255 -0.503330 0.189041 0.174451 -0.318349 -0.677495 -0.304431 -0.254815 -0.217964 -0.209588 -0.688074 0.275032 0.305875 0.309871 0.215702 0.230808 0.250070 0.251125 0.251170 0.276113 0.218268 0.206813 0.243621 0.244152 0.188762 0.192333 0.202984 0.230308 0.230401 0.00000 -9.99304 -9.98937 -9.97928 -9.97517 -9.96579 -9.94402 -9.94282 -9.94028 -9.93991 -9.93751 -9.93323 -9.90115 -9.88351 -1.04721 -0.96436 -0.94492 -0.92584 -0.82173 -0.76680 -0.76327 -0.72391 -0.69882 -0.69810 -0.68101 -0.65866 -0.64001 -0.61383 -0.58733 -0.57391 -0.54952 -0.54061 -0.53373 -0.49292 -0.47950 -0.47764 -0.46263 -0.45494 -0.44009 -0.42485 -0.42001 -0.41752 -0.41174 -0.40353 -0.39429 -0.38630 -0.37785 -0.37649 -0.36218 -0.35264 -0.34131 -0.33616 -0.33456 -0.33419 -0.33350 -0.32879 -0.32133 -0.31584 -0.30638 -0.30363 -0.27589 -0.26682 -0.26383 -0.26322 -0.23935 -0.23642 -0.23503 -0.21477 -0.20188 -0.19994 -0.06842 -0.06220 -0.06029 -0.03957 0.01103 0.02486 0.02831 0.03293 0.03575 0.03824 0.05211 0.05527 0.05961 0.07029 0.07410 0.08953 0.09596 0.09887 0.10397 0.11142 0.11744 0.12828 0.13111 0.14239 0.14602 0.14893 0.15435 0.16174 0.16479 0.16495 0.16655 0.17395 0.17572 0.17987 0.18473 0.18862 0.19049 0.19324 0.19813 0.20371 0.21278 0.22026 0.22703 0.22837 0.23050 0.24112 0.25295 0.26271 0.26622 0.27153 0.27751 0.28085 0.28529 0.29521 0.29965 0.30758 0.31381 0.32038 0.33104 0.33293 0.34113 0.34156 0.35669 0.35925 0.36449 0.37011 0.38051 0.38285 0.38960 0.39309 0.40545 0.41645 0.41818 0.42052 0.42485 0.43110 0.44632 0.45118 0.45551 0.47046 0.47510 0.48219 0.49790 0.50658 0.51502 0.52973 0.53790 0.54762 0.56394 0.56883 0.59604 0.60130 0.61893 0.65553 0.70653 0.71817 0.74380 0.76187 0.76956 0.79008 0.80175 0.80664 0.82144 0.82962 0.86039 0.86480 0.87215 0.90163 0.91593 0.92080 0.93585 0.94197 0.96213 0.97255 0.98065 0.98800 1.00542 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-0.02986 0.30948 0.14501 0.04543 -0.03508 0.11006 0.13052 -0.09721 -0.06040 0.04400 0.04079 -0.00470 -0.00992 0.08862 0.01944 -0.00802 -0.00449 -0.00237 -0.06759 0.03543 -0.04454 -0.02600 -0.00233 0.07046 -0.04661 -0.09036 0.05652 -0.01282 0.00195 0.00023 -0.00047 0.00025 0.00009 0.00164 1 Br 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 1 Br 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.21333 0.76636 1.07495 1.23382 1.34295 0.31323 0.44357 0.55143 0.03176 0.03791 0.03460 1.21446 0.78969 1.25144 1.28936 1.11860 0.44858 0.48868 0.32946 0.02207 0.02130 0.02197 1.13239 0.85936 0.94248 0.92934 1.17638 1.12762 1.10492 0.36321 0.29356 0.34387 1.13241 0.85925 0.95441 0.90990 1.07528 1.19862 1.13171 0.26746 0.36650 0.36541 1.13242 0.85924 0.95490 0.90916 1.12134 1.21054 1.07294 0.32381 0.38274 0.28952 1.13240 0.85938 0.94403 0.91718 0.99015 1.09949 1.31829 0.20528 0.36784 0.44722 1.17443 0.81386 0.73813 0.62316 0.87069 0.83844 0.84457 0.12668 0.00109 0.13281 1.17436 0.81393 0.74874 0.40189 0.86730 0.83398 0.89133 -0.01922 0.11150 -0.44728 1.17458 0.81395 0.73122 0.76089 0.75339 0.82306 0.93715 0.13383 0.11656 0.22376 1.17429 0.81402 0.74460 0.56861 0.86039 0.82599 0.95401 0.10075 0.18573 0.23486 1.17449 0.81389 0.73298 0.78841 0.85030 0.83567 0.83939 0.19523 0.22557 0.02117 1.17437 0.81391 0.77051 0.32049 0.87099 0.84872 0.84909 0.02879 0.11995 0.00856 1.17438 0.81393 0.77279 0.32546 0.79074 0.82402 0.95016 0.05475 0.12544 -0.00806 1.17441 0.81407 0.74741 0.62299 0.82298 0.80859 0.95525 0.05588 0.10409 0.20043 1.17422 0.81432 0.72460 0.69896 0.89400 0.91152 0.91296 0.16411 0.18744 0.17131 1.17430 0.81409 0.74748 0.52875 0.86015 0.83497 0.94848 0.07751 0.14943 0.15406 1.17442 0.81417 0.74923 0.59784 0.83926 0.80769 0.93912 0.04205 0.08665 0.19226 1.17463 0.81398 0.77868 0.62253 0.88879 0.95977 0.64106 0.11116 0.15901 0.05206 1.17444 0.81425 0.74774 0.58932 0.72429 0.91162 0.93771 0.03134 0.10710 0.16611 1.17423 0.81435 0.72706 0.67836 0.90742 0.88009 0.92820 0.18978 0.14740 0.23033 0.51093 0.22791 0.51045 0.18836 0.50552 0.19505 0.51334 0.27004 0.51498 0.24977 0.50686 0.25451 0.50746 0.24459 0.50869 0.24064 0.50717 0.21648 0.51312 0.27327 0.51528 0.28683 0.51396 0.24287 0.51386 0.24228 0.51510 0.29651 0.51499 0.29451 0.50824 0.28880 0.50882 0.26292 0.50885 0.26316 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Br Br O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.043900 0.004384 -0.273138 -0.260965 -0.256610 -0.281260 -0.163871 0.623475 -0.468391 -0.463245 -0.477093 0.194627 0.176399 -0.306106 -0.653427 -0.289221 -0.242708 -0.201678 -0.203933 -0.677228 0.261162 0.301185 0.299432 0.216614 0.235252 0.238626 0.247952 0.250674 0.276355 0.213611 0.197891 0.243169 0.243860 0.188390 0.190502 0.202963 0.228260 0.227992 0.00000 -8.76042695e-01 6.40953670e-01 -2.41500269e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2267 1.6291 -0.6138 2.8265 -114.8251 -141.5260 -143.2581 -3.8581 -5.9818 4.5845 18.3780 -8.3229 -10.0550 -3.8581 -5.9818 4.5845 -26.8594 153.9369 12.4581 -65.3764 74.8705 20.9144 -6.7580 41.1037 3.4575 1.9366 -6311.7898 -3145.9619 -1660.5744 82.4330 -347.0324 267.9775 231.2095 -179.8087 178.5043 -1635.2280 -1542.9820 -834.8784 106.4363 -130.4618 138.4145 0 -870.8054046 7.177E-9 3.33E-5 13.6635631,-6.1878838,-7.4756793,-2.8684014,-4.4473536,3.4084638 C01[X(C14H18Br2O4)] -0.8760427 0.6409537 -0.2415003 @ -0.000009735 0.000063390 -0.000003134 -0.000010329 -0.000016330 0.000023601 0.000021101 -0.000012020 0.000131091 0.000002234 -0.000044233 0.000031776 -0.000026077 -0.000036553 -0.000047845 -0.000052258 0.000056237 0.000051060 -0.000006633 -0.000013508 -0.000057052 0.000040026 0.000044644 -0.000045068 0.000077085 -0.000051119 -0.000035313 -0.000077488 -0.000008218 -0.000047224 -0.000023103 0.000009849 0.000079081 0.000003064 0.000002753 -0.000076228 0.000051494 -0.000031997 0.000061671 -0.000042793 -0.000010151 -0.000015192 -0.000065127 -0.000029015 -0.000054768 -0.000005735 0.000015146 0.000019606 0.000026318 -0.000007023 -0.000050178 0.000044099 -0.000033753 -0.000013304 0.000002181 -0.000012850 -0.000020952 0.000009349 0.000080567 -0.000014428 -0.000043471 -0.000003602 0.000022660 -0.000004253 0.000043642 0.000009157 0.000031110 -0.000001951 0.000001094 -0.000009671 0.000007145 -0.000009000 0.000023866 0.000003052 -0.000005012 0.000019276 0.000011404 0.000013218 0.000033293 0.000012849 0.000006272 0.000023447 0.000008880 0.000029134 0.000014545 -0.000024726 -0.000013556 -0.000006520 -0.000006774 0.000009549 0.000027593 -0.000022878 0.000005758 -0.000022550 0.000029620 0.000003801 -0.000029726 0.000020842 0.000002596 0.000001962 -0.000015416 0.000006594 -0.000001370 -0.000005425 -0.000000732 -0.000005815 -0.000011021 0.000002869 -0.000009284 -0.000009436 -0.000000662 -0.000000104 -0.000002024 -0.000000939 391.9553999999998 AuxInfo=1/0/N:20,15,19,17,14,10,16,18,9,8,11,12,13,7,1,2,6,3,4,5/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:38BrBrOOOOCC3CC3C3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s1s7;s8;s2s8;s4s10;s5s12;s3;s9;s11s13;s6s14;s4s5;s6;s19;s7;s9;s10;s14;s14;s15;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000230185 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H18Br2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 391.9553999999998 0 1 AuxInfo=1/0/N:20,15,19,17,14,10,16,18,9,8,11,12,13,7,1,2,6,3,4,5/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:38BrBrOOOOCC3CC3C3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s1s7;s8;s2s8;s4s10;s5s12;s3;s9;s11s13;s6s14;s4s5;s6;s19;s7;s9;s10;s14;s14;s15;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12014.inp" -scrdir="/scratch/" chk=000230185-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 000230185 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 79 79 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000353 0.000071 0.053058 0.021564 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.594427e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1489.8328121729 238 542 238 74 74 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391.9553999999998 AuxInfo=1/0/N:20,15,19,17,14,10,16,18,9,8,11,12,13,7,1,2,6,3,4,5/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:38BrBrOOOOCC3CC3C3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s1s7;s8;s2s8;s4s10;s5s12;s3;s9;s11s13;s6s14;s4s5;s6;s19;s7;s9;s10;s14;s14;s15;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.319567 0.000000 3.216458 4.566884 0.000000 7.524572 6.135875 5.191583 0.000000 8.448873 5.403623 6.318181 2.405507 0.000000 5.558735 5.788089 3.720730 7.893530 8.511889 0.000000 2.930747 3.327136 1.469220 5.050139 5.742677 4.471707 0.000000 4.352810 2.963840 2.457676 3.779172 4.213178 5.246795 1.535041 0.000000 2.056291 4.167667 2.401750 5.583765 6.449888 5.678978 1.545124 2.545370 0.000000 5.111033 4.290228 2.842750 2.519902 3.641244 5.898625 2.531588 1.430745 3.220088 0.000000 5.276857 1.972242 3.702243 4.169920 3.748030 5.799790 2.609164 1.415778 3.562868 2.447210 0.000000 6.438623 4.740059 4.183021 1.415084 2.323888 6.899796 3.808289 2.423267 4.473454 1.390801 2.768695 0.000000 7.083149 4.188155 5.013927 2.321200 1.411337 7.321745 4.349869 2.815704 5.114952 2.449393 2.392460 1.412201 0.000000 4.265757 4.737947 1.474946 5.723088 6.643500 2.398443 2.473320 3.162006 3.737522 3.606819 4.091126 4.738116 5.400328 0.000000 2.919538 3.910690 3.813484 5.899703 6.363733 6.887220 2.603526 3.033037 1.530323 3.806225 3.554932 4.760582 5.102508 5.043280 0.000000 6.622640 2.887563 4.862531 3.643559 2.516203 6.854994 3.924227 2.496272 4.784602 2.879437 1.422004 2.452061 1.394676 5.164872 4.620338 0.000000 4.116331 5.099094 2.478719 7.217654 7.980500 1.464635 3.224458 4.266498 4.283869 4.984508 5.016805 6.155222 6.688590 1.535307 5.547144 6.227205 0.000000 8.714607 6.497130 6.428476 1.487745 1.492120 8.850753 6.117118 4.683080 6.715032 3.679090 4.645305 2.314050 2.311632 6.831450 6.809584 3.680035 8.290410 0.000000 6.091341 6.619737 4.910649 9.335827 9.877460 1.471214 5.558986 6.487781 6.611833 7.259121 6.960410 8.298309 8.661882 3.748150 7.759822 8.075732 2.439991 10.282657 0.000000 7.599117 7.569487 6.134384 10.101758 10.533732 2.420609 6.815631 7.551769 7.989295 8.243489 7.905313 9.142389 9.427274 4.808622 9.122655 8.870700 3.756070 10.943852 1.527945 0.000000 2.981797 2.735721 2.134853 5.907130 6.268842 4.086857 1.106989 2.174231 2.175427 3.436383 2.725800 4.582486 4.860272 2.627212 2.928141 4.139020 2.911121 6.839217 5.001888 6.274082 0.000000 2.536096 5.081695 2.501226 5.222899 6.465993 6.100795 2.173951 2.913268 1.103145 3.078237 4.131928 4.330769 5.226121 3.971100 2.200112 5.187507 4.713914 6.484686 7.115692 8.468207 3.069034 0.000000 4.873234 5.146912 2.525153 2.849773 4.503555 5.832886 2.697687 2.183811 3.165623 1.092747 3.435353 2.180454 3.450075 3.447531 4.049232 3.971413 4.853004 4.236745 7.191667 8.217044 3.744320 2.701362 0.000000 4.942775 4.112906 2.142233 5.334974 5.923011 2.632371 2.618423 2.825214 4.106077 3.367445 3.447771 4.280150 4.715319 1.107922 5.192119 4.393395 2.185237 6.264123 4.033331 4.893078 2.639219 4.455274 3.516483 0.000000 4.972194 5.741940 2.065445 5.732762 6.925944 2.655506 3.342126 3.865469 4.467018 3.936094 4.881482 4.978004 5.803012 1.102107 5.853200 5.797353 2.172493 6.904156 4.024001 4.899700 3.679404 4.458955 3.555600 1.795110 0.000000 3.928160 3.831324 4.128866 5.091522 5.432429 7.333231 2.893566 2.731476 2.171785 3.297456 3.097115 4.002429 4.260153 5.329417 1.106276 3.899663 6.072375 5.887762 8.337299 9.618259 3.377261 2.559818 3.711449 5.315162 6.077727 0.000000 3.129358 3.282678 4.214997 6.548130 6.679163 6.791672 2.862783 3.331626 2.190285 4.397919 3.501235 5.293241 5.391995 5.231959 1.102934 4.633680 5.525142 7.329847 7.540361 8.885248 2.760668 3.118777 4.797133 5.273277 6.170475 1.790870 0.000000 3.020754 4.934755 4.574205 6.602958 7.195960 7.714008 3.543098 4.062663 2.174792 4.659688 4.629737 5.590766 6.007833 5.891802 1.102175 5.617764 6.316145 7.542461 8.511925 9.930086 3.887698 2.528069 4.750851 6.160937 6.639522 1.789508 1.788850 0.000000 7.413581 2.977245 5.818898 4.497239 2.833929 7.473714 4.811173 3.486253 5.658135 3.970657 2.203530 3.447829 2.176708 6.011483 5.324712 1.091273 6.952452 4.226984 8.613822 9.324953 4.846096 6.155930 5.062456 5.156996 6.688936 4.610307 5.165416 6.302391 0.000000 3.821081 5.953990 2.724909 7.747835 8.744567 2.132346 3.667709 4.899016 4.396199 5.498255 5.817780 6.761647 7.444316 2.180955 5.763453 7.068702 1.110788 8.933925 2.706525 4.098601 3.498126 4.686762 5.171821 3.103954 2.502116 6.401943 5.839956 6.377081 7.856902 0.000000 3.708238 4.388615 2.769062 7.480930 7.997964 2.127676 2.994514 4.124775 3.983660 5.114742 4.680889 6.282839 6.649897 2.197565 5.044445 5.983378 1.113002 8.475724 2.723814 4.114023 2.335123 4.647874 5.151275 2.561639 3.105288 5.650187 4.830196 5.825262 6.614307 1.799408 0.000000 9.202305 7.153135 7.164568 2.122008 2.122917 9.818969 6.777810 5.370502 7.171131 4.350235 5.333610 3.043980 3.040360 7.715387 7.109810 4.349242 9.170210 1.102989 11.244635 11.964658 7.542501 6.873604 4.841978 7.212387 7.803149 6.113887 7.686168 7.725563 4.822399 9.761722 9.318489 0.000000 9.447432 7.132363 6.910887 2.122223 2.122661 8.995854 6.761755 5.357447 7.504276 4.338695 5.319342 3.039571 3.035889 7.120893 7.730163 4.337247 8.595332 1.103092 10.441678 10.965130 7.452842 7.264660 4.813889 6.503522 7.071800 6.860274 8.226309 8.504607 4.806676 9.266632 8.875078 1.841508 0.000000 5.856581 6.129924 5.104238 9.592862 9.943072 2.121823 5.474240 6.444667 6.466856 7.399723 6.770505 8.445129 8.683241 4.097644 7.456102 7.938348 2.698545 10.484954 1.113104 2.190398 4.731589 7.118522 7.445306 4.284268 4.623840 8.085748 7.091371 8.200540 8.390383 3.063866 2.504890 11.420200 10.723117 0.000000 5.919330 7.317209 5.058011 9.771028 10.523477 2.121651 5.849050 6.941297 6.710136 7.641841 7.578294 8.777692 9.277561 4.066811 7.942419 8.760515 2.686504 10.827219 1.113024 2.190061 5.385137 7.122724 7.431106 4.606508 4.218285 8.606887 7.799619 8.584786 9.377687 2.473383 3.078823 11.752776 11.017436 1.799436 0.000000 8.186649 8.327456 7.045452 11.174690 11.572759 3.392663 7.681720 8.500788 8.773233 9.255575 8.824930 10.185832 10.446665 5.788335 9.871492 9.827376 4.597957 12.018605 2.176494 1.105320 7.068465 9.291114 9.224893 5.919672 5.913024 10.436268 9.572011 10.633481 10.242189 4.808254 4.830546 13.033699 12.055176 2.537057 2.536256 0.000000 7.955222 7.152697 6.300407 9.862149 10.067346 2.673402 6.831785 7.381130 8.124295 8.110602 7.554880 8.884705 9.021773 4.920071 9.155733 8.410535 4.053174 10.574659 2.175589 1.103663 6.239495 8.664681 8.217750 4.752561 5.097189 9.561291 8.857785 10.039970 8.763953 4.644173 4.295002 11.618737 10.557118 2.536785 3.106704 1.793623 0.000000 7.999741 8.186046 6.261717 10.033191 10.636436 2.672041 7.132357 7.814519 8.316534 8.329341 8.281046 9.198178 9.590548 4.893136 9.552057 9.184842 4.043803 10.910882 2.174739 1.103651 6.744191 8.666526 8.203488 5.041956 4.733258 10.001739 9.429524 10.352763 9.706800 4.278568 4.649738 11.942582 10.853052 3.106363 2.535533 1.793573 1.788589 0.000000 C14H18Br2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391.9553999999998 AuxInfo=1/0/N:20,15,19,17,14,10,16,18,9,8,11,12,13,7,1,2,6,3,4,5/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:38BrBrOOOOCC3CC3C3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s1s7;s8;s2s8;s4s10;s5s12;s3;s9;s11s13;s6s14;s4s5;s6;s19;s7;s9;s10;s14;s14;s15;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2143252 0.1254434 0.1106696 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= 11935 NPrTT= 59097 LenC2= 10352 LenP2D= 32579. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 238 RedAO= T EigKep= 4.11D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 229 229 229 229 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -870.534747357767 -870.591720789314 -0.056973431547 -870.770294277419 -0.178573488105 -870.773378548093 -0.003084270674 -870.803768423066 -0.030389874973 -870.805341531183 -0.001573108117 -870.805402854830 -0.000061323647 -870.805420617870 -0.000017763040 -870.805421761126 -0.000001143255 -870.805422099064 -0.000000337938 -870.805422110605 -0.000000011541 -870.805422113646 -0.000000003041 -870.805422113787 -0.000000000141 -870.805422113820 -0.000000000034 -870.805422114 14 8.489673008140e+02 -5.001705835231e+03 1.792100300130e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477107. IVT= 191806 IEndB= 191806 NGot= 939524096 MDV= 534872830 LenX= 534872830 LenY= 534815745 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523474 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296687. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 115 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 4.09D+02 6.24D+00. AX will form 115 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.22D+02 1.86D+00. 114 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 8.13D-01 8.07D-02. 114 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 6.02D-04 2.69D-03. 79 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 6.49D-08 1.98D-05. 8 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 4.34D-12 1.92D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.54D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 546 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.021 27.879 162.141 21.206 -0.077 185.593 425.978 73.274 235.786 38.776 -9.689 363.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3284.300S Thu Jan 4 18:00:51 2018 -18.83016 -18.82783 -18.77235 -18.75765 -10.03374 -9.99305 -9.98937 -9.97928 -9.97517 -9.96579 -9.94401 -9.94282 -9.94028 -9.93991 -9.93751 -9.93323 -9.90114 -9.88352 -1.04721 -0.96436 -0.94492 -0.92584 -0.82173 -0.76679 -0.76326 -0.72390 -0.69882 -0.69810 -0.68100 -0.65866 -0.64001 -0.61382 -0.58733 -0.57391 -0.54952 -0.54061 -0.53373 -0.49292 -0.47950 -0.47765 -0.46263 -0.45494 -0.44009 -0.42485 -0.42001 -0.41752 -0.41174 -0.40353 -0.39429 -0.38630 -0.37784 -0.37649 -0.36217 -0.35264 -0.34131 -0.33616 -0.33456 -0.33419 -0.33350 -0.32879 -0.32133 -0.31583 -0.30638 -0.30363 -0.27589 -0.26681 -0.26383 -0.26321 -0.23934 -0.23640 -0.23502 -0.21477 -0.20188 -0.19994 -0.06841 -0.06219 -0.06028 -0.03956 0.01103 0.02491 0.02830 0.03293 0.03575 0.03825 0.05222 0.05527 0.05962 0.07028 0.07412 0.08952 0.09596 0.09887 0.10397 0.11141 0.11744 0.12828 0.13113 0.14239 0.14603 0.14893 0.15435 0.16174 0.16480 0.16494 0.16654 0.17396 0.17573 0.17986 0.18473 0.18861 0.19049 0.19324 0.19813 0.20371 0.21278 0.22014 0.22702 0.22838 0.23048 0.24111 0.25296 0.26271 0.26622 0.27150 0.27749 0.28083 0.28528 0.29520 0.29965 0.30756 0.31378 0.32039 0.33102 0.33290 0.34109 0.34155 0.35668 0.35925 0.36449 0.37012 0.38049 0.38286 0.38960 0.39308 0.40543 0.41642 0.41808 0.42047 0.42483 0.43110 0.44630 0.45117 0.45552 0.47046 0.47514 0.48217 0.49789 0.50659 0.51506 0.52974 0.53793 0.54761 0.56394 0.56882 0.59605 0.60131 0.61894 0.65553 0.70653 0.71816 0.74378 0.76185 0.76956 0.79008 0.80176 0.80663 0.82143 0.82962 0.86038 0.86479 0.87214 0.90164 0.91593 0.92081 0.93585 0.94198 0.96213 0.97255 0.98066 0.98800 1.00541 1.02948 1.03932 1.04486 1.06461 1.07012 1.08136 1.08503 1.09365 1.11283 1.11681 1.13727 1.13913 1.15658 1.16088 1.19388 1.20624 1.22730 1.23263 1.25595 1.30057 1.33163 1.41108 1.45105 1.71096 1.73227 1.74657 1.75079 6.88162 8.10854 22.26433 22.43761 22.48003 22.48442 22.52746 22.53430 22.55090 22.59870 22.62165 22.63191 22.64201 22.66059 22.69695 22.76985 41.51185 41.52787 41.53570 41.54370 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Br Br O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.043890 0.004513 -0.273159 -0.260901 -0.256515 -0.281219 -0.163866 0.623453 -0.468362 -0.463414 -0.476971 0.194608 0.176309 -0.306108 -0.653413 -0.289242 -0.242764 -0.201914 -0.203959 -0.677234 0.261198 0.301153 0.299436 0.216631 0.235235 0.238635 0.247932 0.250668 0.276348 0.213640 0.197901 0.243205 0.243934 0.188396 0.190509 0.202974 0.228260 0.227996 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 Br Br O O O O C C C C C C C C C C C C C C -0.043890 0.004513 -0.273159 -0.260901 -0.256515 -0.281219 0.097331 0.623453 -0.167209 -0.163978 -0.476971 0.194608 0.176309 0.145757 0.083822 -0.012894 0.168777 0.285225 0.174946 -0.018004 0.00000 -1.02830191e+00 -4.22378182e-01 -6.29947413e-03 2.61021404e+02 2.78794934e+01 1.62140697e+02 2.12055792e+01 -7.73236647e-02 1.85592514e+02 -45.3195 -6.1039 -2.1477 -0.0008 -0.0007 -0.0006 4.9250 14.1313 18.4056 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -45.3074 13.7367 18.3679 33.7255 41.1702 46.2598 57.9444 84.4144 96.4256 106.4373 116.2474 125.9463 134.2931 175.9136 184.1246 214.5008 233.9872 236.7823 251.4351 263.0358 277.5621 313.0905 334.3553 348.8528 362.1096 418.4488 438.0218 455.0336 493.7114 518.0427 533.0332 595.0000 646.7357 661.7752 681.3327 720.2330 762.6485 800.9057 809.6837 820.0478 837.5213 839.1565 853.6772 885.0791 891.6385 917.7772 939.8644 977.2121 999.2550 1004.0939 1019.9376 1063.8478 1065.6233 1067.8759 1074.5743 1090.2881 1112.4804 1119.2414 1125.6701 1126.6490 1143.4435 1155.9139 1178.4970 1206.3406 1216.3719 1244.0924 1250.0729 1261.1803 1268.9522 1295.3407 1312.2427 1336.0629 1355.1744 1361.2971 1378.5545 1390.4715 1396.9682 1404.1769 1409.0641 1459.4754 1460.3149 1462.5893 1468.7203 1473.5067 1477.4451 1483.6059 1485.6847 1494.6047 1601.4772 1619.1448 2918.0579 2930.6018 2967.3534 2984.4027 2991.0249 2993.8359 2996.6337 3010.5860 3020.2936 3069.1340 3086.0039 3091.8248 3092.2215 3100.4991 3101.0229 3112.1644 3178.6059 3193.7056 2.2634 5.7242 8.0915 7.5809 2.4679 2.9000 4.8573 4.0162 7.5375 4.1106 3.0356 3.0545 11.9267 6.7088 5.1049 3.3822 1.3436 1.1573 6.4061 8.7462 2.7768 4.1680 5.3336 4.0587 5.5391 3.0979 3.7636 3.8554 4.3232 5.5565 5.1833 5.1061 8.9621 7.2862 9.9347 3.9468 6.1358 5.2433 1.1264 1.1344 4.6218 4.2062 1.4140 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