Gaussian 09 GINC-KIMIK2080 CBGUSER 000264855 EM64L-G09RevD.01 5-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 407.99939999999975 0 1 AuxInfo=1/0/N:5,6,7,8,13,15,14,16,17,19,18,20,11,12,21,22,9,10,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:38BrBrO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10027.inp" -scrdir="/scratch/" chk=000264855.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264855 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 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 3 3 0 0 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 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 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 9 10 6 7 23 24 8 25 26 9 27 28 10 29 30 11 12 13 15 14 16 17 31 18 32 19 33 20 34 21 35 22 36 21 37 22 38 1.9127 1.9127 1.2126 1.2126 1.5351 1.5312 1.1091 1.1093 1.5312 1.1091 1.1093 1.5156 1.1129 1.1085 1.5156 1.1084 1.1129 1.4987 1.4987 1.4012 1.4042 1.4012 1.4042 1.3982 1.0907 1.3982 1.0907 1.3972 1.0943 1.3972 1.0943 1.3969 1.0909 1.3969 1.0909 1.3961 1.0927 1.3961 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 23 5 5 5 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 3 3 7 4 4 8 9 9 13 10 10 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 1 1 17 2 2 18 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 7 11 11 8 12 12 13 15 15 14 16 16 17 31 31 18 32 32 19 33 33 20 34 34 21 35 35 22 36 36 21 37 37 22 38 38 17 19 19 18 20 20 112.0454 109.9028 109.8935 110.1484 109.1084 105.5337 112.0464 109.9015 109.8933 110.1474 109.107 105.5368 112.7238 110.0187 110.2827 108.5661 109.8971 105.057 112.7128 110.2839 110.0179 109.9058 108.5667 105.0593 120.7783 120.8512 118.3627 120.7755 120.8495 118.367 122.2178 117.8837 119.8961 122.2256 117.8787 119.8933 120.1851 120.4731 119.3411 120.1865 120.4738 119.3391 120.3811 119.4453 120.1726 120.3829 119.4422 120.174 118.987 120.1053 120.9077 118.9871 120.1053 120.9076 118.7822 120.2347 120.9828 118.7819 120.2346 120.9833 119.1283 119.1241 121.7465 119.1278 119.1249 121.7462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 27 27 28 28 6 6 29 29 30 30 3 3 7 7 4 4 8 8 9 9 15 15 9 9 13 13 10 10 16 16 10 10 14 14 11 11 31 31 12 12 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 3 11 3 11 3 11 4 12 4 12 4 12 13 15 13 15 14 16 14 16 17 31 17 31 19 33 19 33 18 32 18 32 20 34 20 34 21 35 21 35 22 36 22 36 21 37 21 37 22 38 22 38 1 19 1 19 2 20 2 20 1 17 1 17 2 18 2 18 177.1591 -60.0333 55.6852 -60.0318 62.7758 178.4943 55.6839 178.4915 -65.7899 58.9475 -62.3831 -177.8132 -63.7224 174.947 59.5169 -179.1272 59.5423 -55.8878 58.9412 -177.8152 -62.3821 -63.727 59.5167 174.9498 -179.1341 -55.8904 59.5427 -121.0646 57.9263 1.088 -179.9211 115.4818 -65.5273 -120.9541 58.0289 115.592 -65.4249 1.1905 -179.8265 -150.6741 28.7562 30.3358 -150.2339 -150.8269 28.6112 30.1908 -150.3711 -179.3424 0.9517 1.2384 -178.4675 179.0542 -1.2992 -1.5018 178.1449 -179.33 0.9638 1.2429 -178.4633 179.0442 -1.3051 -1.5041 178.1466 0.0468 -179.9506 179.756 -0.2413 0.045 -179.9521 179.7545 -0.2426 0.4667 -179.3842 -179.1774 0.9718 0.4641 -179.383 -179.184 0.9689 178.4901 -1.1071 -1.5126 178.8902 178.483 -1.1104 -1.5199 178.8867 -178.7479 0.8493 1.1018 -179.301 -178.7386 0.8548 1.1073 -179.2993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 228 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= 13203 NPrTT= 66183 LenC2= 12334 LenP2D= 40124. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 254 RedAO= T EigKep= 7.29D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00264 0.00384 0.00393 0.00603 0.00859 0.01040 0.01700 0.01828 0.01937 0.02054 0.02083 0.02097 0.02102 0.02108 0.02117 0.02121 0.02125 0.02131 0.02136 0.02139 0.02154 0.02181 0.02224 0.02643 0.02917 0.03448 0.03721 0.04042 0.04443 0.04663 0.04798 0.04848 0.05318 0.05456 0.08330 0.08589 0.08968 0.09327 0.12185 0.12274 0.12917 0.13182 0.15795 0.15943 0.15970 0.15980 0.16000 0.16003 0.16007 0.16054 0.17577 0.17645 0.18324 0.21822 0.22011 0.22025 0.22530 0.22864 0.22993 0.23389 0.24008 0.24205 0.24883 0.24910 0.24994 0.25009 0.25022 0.25220 0.25760 0.28759 0.28896 0.29759 0.30780 0.31082 0.31529 0.32260 0.32328 0.32610 0.32676 0.32683 0.32767 0.32852 0.32913 0.33244 0.34323 0.34331 0.34487 0.34503 0.34680 0.34716 0.34738 0.34814 0.35083 0.41559 0.41695 0.41945 0.42315 0.45316 0.45366 0.45661 0.45809 0.46018 0.46172 0.46194 0.50270 0.76622 0.98757 RFO step: Lambda=-1.38108473D-08. 1 2 0.00198334 0.00000066 0.00000025 0.00000002 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.70234 3.70244 2.39816 2.39808 2.91948 2.94866 2.09029 2.09293 2.94879 2.09050 2.09292 2.88668 2.08739 2.08967 2.88697 2.08929 2.08755 2.84408 2.84409 2.68497 2.68711 2.68515 2.68720 2.66676 2.06797 2.66658 2.06811 2.65948 2.06916 2.65958 2.06918 2.66583 2.06621 2.66580 2.06614 2.67035 2.06642 2.67035 2.06639 1.96980 1.92199 1.90402 1.92262 1.88721 1.85417 1.96754 1.92277 1.90434 1.92246 1.88823 1.85463 1.95922 1.90653 1.90469 1.87183 1.93596 1.88373 1.95764 1.90626 1.90628 1.93604 1.87237 1.88338 2.09737 2.09643 2.08888 2.09768 2.09677 2.08821 2.14786 2.06237 2.07296 2.14716 2.06316 2.07286 2.10921 2.10666 2.06731 2.10916 2.10683 2.06719 2.11399 2.06135 2.10784 2.11409 2.06145 2.10765 2.07555 2.10473 2.10290 2.07572 2.10471 2.10276 2.07252 2.10745 2.10322 2.07243 2.10757 2.10319 2.07989 2.08116 2.12214 2.07966 2.08141 2.12212 3.11133 -1.01662 1.01310 -1.01538 1.13986 -3.11361 1.01316 -3.11480 -1.08508 1.12783 -0.94603 -3.00177 -1.02830 -3.10216 1.12529 -3.04756 1.16176 -0.89398 1.13815 -2.99131 -0.93523 -1.01725 1.13648 -3.09063 -3.03756 -0.88384 1.17224 -1.72014 1.38713 0.37401 -2.80190 2.42709 -0.74882 -1.71650 1.39035 2.42978 -0.74655 0.37676 -2.79957 -3.12313 0.01672 0.05276 -3.09057 -3.12553 0.01520 0.05079 -3.09167 3.13974 -0.00019 -0.00010 -3.14003 -3.13941 0.00065 0.00052 3.14058 3.14049 -0.00038 -0.00023 -3.14110 -3.14014 -0.00023 0.00062 3.14053 0.00021 3.14071 3.14018 -0.00250 -0.00016 3.14020 3.14072 -0.00210 -0.00104 3.14046 -3.14106 0.00044 -0.00060 3.14079 -3.14046 0.00092 3.14028 -0.00075 -0.00023 -3.14126 -3.14108 0.00019 0.00174 -3.14018 -3.13987 0.00116 0.00182 -3.14033 3.14146 0.00019 0.00007 -3.14120 0.00001 0.00001 0.00005 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00005 0.00005 -0.00001 -0.00002 -0.00003 0.00002 -0.00002 0.00004 0.00000 -0.00007 0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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-0.00005 -0.00002 0.00007 0.00005 0.00008 0.00006 0.00003 0.00006 -0.00017 -0.00008 -0.00011 -0.00002 -0.00012 -0.00002 -0.00023 -0.00010 -0.00023 -0.00011 -0.00021 -0.00008 0.00009 0.00002 -0.00001 -0.00008 0.00027 0.00024 0.00014 0.00011 -0.00004 -0.00003 0.00003 0.00004 0.00001 0.00011 -0.00006 0.00004 -0.00008 0.00001 -0.00004 0.00005 0.00001 0.00010 -0.00002 0.00006 -0.00001 -0.00005 -0.00001 -0.00006 0.00003 0.00004 -0.00006 -0.00005 0.00006 -0.00001 -0.00004 -0.00011 0.00010 0.00004 0.00001 -0.00005 0.00006 0.00001 0.00010 0.00005 0.00010 0.00005 0.00009 0.00004 -0.00009 -0.00003 -0.00002 0.00003 -0.00016 -0.00012 -0.00010 -0.00006 0.00005 0.00004 0.00007 0.00007 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00003 -0.00001 0.00003 0.00001 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00003 0.00001 0.00003 0.00000 0.00003 0.00001 0.00003 -0.00008 0.00005 -0.00005 0.00001 0.00003 -0.00004 -0.00007 0.00010 -0.00005 0.00005 0.00003 0.00000 0.00008 -0.00004 0.00000 -0.00006 0.00003 0.00004 0.00003 0.00004 -0.00006 -0.00005 0.00002 0.00004 0.00000 -0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00056 0.00042 0.00047 0.00046 0.00032 0.00037 0.00049 0.00035 0.00039 -0.00048 -0.00053 -0.00059 -0.00037 -0.00042 -0.00048 -0.00039 -0.00044 -0.00050 -0.00037 -0.00041 -0.00035 -0.00021 -0.00025 -0.00019 -0.00024 -0.00028 -0.00023 -0.00060 -0.00059 -0.00050 -0.00050 -0.00050 -0.00049 -0.00054 -0.00041 -0.00055 -0.00042 -0.00051 -0.00038 0.00032 0.00033 0.00031 0.00033 0.00075 0.00063 0.00062 0.00050 0.00006 0.00009 0.00004 0.00007 -0.00010 0.00002 -0.00008 0.00004 -0.00016 -0.00003 -0.00004 0.00009 0.00006 0.00012 -0.00005 0.00001 0.00000 -0.00005 -0.00003 -0.00007 0.00006 0.00006 -0.00008 -0.00007 0.00007 0.00001 -0.00005 -0.00012 0.00012 0.00007 0.00006 0.00001 0.00005 -0.00001 0.00010 0.00004 0.00005 0.00002 0.00004 0.00001 -0.00008 -0.00002 -0.00002 0.00004 -0.00013 -0.00010 -0.00008 -0.00005 3.70239 3.70248 2.39823 2.39814 2.91945 2.94867 2.09028 2.09293 2.94878 2.09049 2.09292 2.88668 2.08738 2.08970 2.88699 2.08932 2.08754 2.84411 2.84410 2.68499 2.68712 2.68517 2.68721 2.66678 2.06798 2.66660 2.06811 2.65949 2.06916 2.65960 2.06918 2.66585 2.06621 2.66583 2.06615 2.67038 2.06643 2.67038 2.06640 1.96983 1.92191 1.90407 1.92257 1.88722 1.85420 1.96750 1.92269 1.90443 1.92241 1.88828 1.85466 1.95922 1.90661 1.90465 1.87183 1.93590 1.88376 1.95768 1.90628 1.90632 1.93598 1.87232 1.88340 2.09741 2.09643 2.08883 2.09770 2.09675 2.08822 2.14784 2.06239 2.07295 2.14717 2.06317 2.07284 2.10922 2.10667 2.06730 2.10916 2.10686 2.06716 2.11399 2.06136 2.10784 2.11410 2.06145 2.10763 2.07556 2.10472 2.10290 2.07573 2.10471 2.10274 2.07253 2.10746 2.10319 2.07244 2.10757 2.10317 2.07991 2.08116 2.12212 2.07967 2.08142 2.12209 3.11190 -1.01620 1.01356 -1.01491 1.14018 -3.11324 1.01365 -3.11445 -1.08469 1.12735 -0.94656 -3.00236 -1.02866 -3.10257 1.12481 -3.04795 1.16133 -0.89447 1.13779 -2.99171 -0.93558 -1.01746 1.13623 -3.09082 -3.03780 -0.88412 1.17201 -1.72074 1.38654 0.37351 -2.80240 2.42659 -0.74931 -1.71704 1.38994 2.42922 -0.74698 0.37625 -2.79995 -3.12281 0.01706 0.05307 -3.09024 -3.12477 0.01583 0.05141 -3.09117 3.13980 -0.00010 -0.00005 -3.13996 -3.13950 0.00068 0.00044 3.14062 3.14033 -0.00041 -0.00027 -3.14101 -3.14008 -0.00011 0.00057 3.14054 0.00021 3.14067 3.14015 -0.00258 -0.00011 3.14026 3.14064 -0.00217 -0.00097 3.14046 -3.14111 0.00032 -0.00048 3.14086 -3.14040 0.00093 3.14033 -0.00076 -0.00013 -3.14122 -3.14104 0.00021 0.00178 -3.14016 -3.13995 0.00114 0.00180 -3.14030 3.14132 0.00008 -0.00001 -3.14125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000006 0.009105 0.001984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.887565e-08 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 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 9 10 6 7 23 24 8 25 26 9 27 28 10 29 30 11 12 13 15 14 16 17 31 18 32 19 33 20 34 21 35 22 36 21 37 22 38 1.9592 1.9592 1.2691 1.269 1.5449 1.5604 1.1061 1.1075 1.5604 1.1062 1.1075 1.5276 1.1046 1.1058 1.5277 1.1056 1.1047 1.505 1.505 1.4208 1.422 1.4209 1.422 1.4112 1.0943 1.4111 1.0944 1.4073 1.095 1.4074 1.095 1.4107 1.0934 1.4107 1.0934 1.4131 1.0935 1.4131 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 23 5 5 5 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 3 3 7 4 4 8 9 9 13 10 10 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 1 1 17 2 2 18 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 7 11 11 8 12 12 13 15 15 14 16 16 17 31 31 18 32 32 19 33 33 20 34 34 21 35 35 22 36 36 21 37 37 22 38 38 17 19 19 18 20 20 112.8612 110.1219 109.0921 110.1578 108.129 106.2361 112.7316 110.1664 109.1105 110.149 108.1878 106.2626 112.2551 109.236 109.1309 107.2481 110.9226 107.9298 112.1645 109.2204 109.2218 110.9271 107.2788 107.9099 120.1705 120.1165 119.6837 120.1881 120.1361 119.6458 123.0631 118.1651 118.7718 123.0234 118.2106 118.766 120.8489 120.7029 118.4481 120.8459 120.7127 118.4414 121.1227 118.1068 120.7704 121.1283 118.1121 120.7595 118.9204 120.592 120.4876 118.9299 120.591 120.4791 118.7465 120.748 120.5055 118.7414 120.7546 120.504 119.1687 119.2417 121.5896 119.1557 119.2559 121.5885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 27 27 28 28 6 6 29 29 30 30 3 3 7 7 4 4 8 8 9 9 15 15 9 9 13 13 10 10 16 16 10 10 14 14 11 11 31 31 12 12 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 3 11 3 11 3 11 4 12 4 12 4 12 13 15 13 15 14 16 14 16 17 31 17 31 19 33 19 33 18 32 18 32 20 34 20 34 21 35 21 35 22 36 22 36 21 37 21 37 22 38 22 38 1 19 1 19 2 20 2 20 1 17 1 17 2 18 2 178.2662 -58.248 58.0462 -58.1767 65.309 -178.3967 58.0496 -178.4647 -62.1704 64.6201 -54.2033 -171.9885 -58.917 -177.7404 64.4743 -174.6124 66.5642 -51.2211 65.2114 -171.3893 -53.5846 -58.284 65.1153 -177.08 -174.0396 -50.6403 67.1644 -98.5568 79.4769 21.4293 -160.537 139.0619 -42.9044 -98.3481 79.6614 139.2161 -42.7744 21.5867 -160.4038 -178.942 0.9582 3.0231 -177.0766 -179.0795 0.8708 2.91 -177.1398 179.8941 -0.0107 -0.0056 -179.9104 -179.8747 0.0374 0.0299 179.942 179.9366 -0.0218 -0.0134 -179.9717 -179.9168 -0.0131 0.0356 179.9393 0.012 179.9496 179.9189 -0.1434 -0.0093 179.9203 179.95 -0.1204 -0.0595 179.9348 -179.9694 0.025 -0.0341 179.9541 -179.9353 0.053 179.9247 -0.043 -0.013 -179.9808 -179.9709 0.0109 0.0994 -179.9188 -179.9012 0.0665 0.1044 -179.9279 179.9923 0.0106 0.004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 407.99939999999975 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3.415142 7.582618 2.494486 3.500589 4.476370 5.086354 3.737654 2.176031 6.304068 5.520510 0.000000 9.152033 5.077549 4.920510 4.075514 4.395716 3.038634 5.313112 2.688500 5.128804 2.818415 5.740386 2.192062 6.463751 1.094395 6.052569 3.447118 7.355163 2.158667 6.992649 3.927895 7.577651 3.415159 4.487193 5.087155 2.498620 3.491086 5.532160 6.310592 2.173029 3.735260 6.597603 0.000000 5.103216 7.390286 2.449506 6.870932 4.949167 5.134501 4.193583 6.350556 2.672688 6.295145 2.165158 5.988432 3.429690 5.798214 1.094952 6.394817 3.923805 6.035845 2.180879 6.615979 3.429071 6.434386 4.828008 5.997677 4.305054 5.605632 4.712191 4.671818 6.810205 7.171119 4.342589 5.831929 0.000000 7.367842 5.103408 6.881596 2.451572 5.143537 4.949396 6.356493 4.194777 6.300287 2.673806 5.985780 2.165270 5.790171 3.429814 6.391163 1.094964 6.021773 3.923701 6.606689 2.180822 6.419594 3.429002 4.316255 5.620519 4.819261 5.997135 7.179454 6.812961 4.671796 4.714305 5.825728 4.342911 6.844382 0.000000 3.019736 9.304548 5.843072 6.154377 5.327643 6.498118 5.092268 7.191676 4.750316 6.559037 3.455354 6.821071 2.181160 7.648721 3.922444 6.617393 1.093389 8.225478 3.453330 7.268467 2.179604 8.038733 4.508165 5.829636 6.368157 7.341671 6.141611 4.615730 8.168114 7.500124 2.489022 8.073662 5.017193 6.228602 0.000000 9.300393 3.019277 6.179358 5.843045 6.507381 5.326746 7.204585 5.090143 6.576058 4.749823 6.832645 3.455303 7.654959 2.181034 6.629788 3.922292 8.227991 1.093357 7.275976 3.453219 8.041283 2.179476 6.385986 7.347053 4.509845 5.818850 7.515062 8.179892 4.612242 6.139313 8.079729 2.488812 6.245531 5.017057 9.009847 0.000000 3.024212 7.568201 4.877193 7.833750 6.632764 7.050489 6.050185 8.021029 4.690507 7.535668 3.456930 7.052667 3.927014 7.114439 2.179437 6.946755 3.453188 7.081118 1.093505 6.912879 2.182052 6.975136 6.139678 7.623398 6.276111 7.740850 6.808115 6.221191 8.592157 8.813782 5.021139 7.484589 2.526582 7.201375 4.353006 7.425145 0.000000 7.552901 3.024560 7.850746 4.878974 7.062328 6.632512 8.031558 6.050327 7.547240 4.691243 7.058292 3.457094 7.114962 3.927114 6.952152 2.179541 7.076224 3.453138 6.912802 1.093487 6.969350 2.182017 6.294202 7.756242 6.132093 7.618893 8.825712 8.600514 6.219780 6.809035 7.486065 5.021305 7.210422 2.526563 7.417230 4.352850 7.141343 0.000000 0.1613544 0.0941107 0.0685970 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= 248 248 248 248 248 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 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 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 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= 13203 NPrTT= 66183 LenC2= 11861 LenP2D= 37129. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 254 RedAO= T EigKep= 8.13D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -871.188130252596 -871.210213552836 -0.022083300240 -871.479456950040 -0.269243397204 -871.530401914628 -0.050944964588 -871.578756190071 -0.048354275442 -871.579241873968 -0.000485683897 -871.579412506934 -0.000170632966 -871.579447026001 -0.000034519067 -871.579449415712 -0.000002389711 -871.579449608383 -0.000000192671 -871.579449621662 -0.000000013279 -871.579449622660 -0.000000000998 -871.579449622801 -0.000000000142 -871.579449622868 -0.000000000067 -871.579449622825 0.000000000043 -871.579449623 15 8.505567384919e+02 -5.435070753967e+03 2.004411018793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215222 IEndB= 215222 NGot= 402653184 MDV= 402519373 LenX= 402519373 LenY= 402454416 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -4.59505910e-01 -1.32520937e-01 3.71955609e-04 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016157185 0.004977193 -0.007256535 0.016343822 0.004318659 0.007266824 -0.013496933 0.014123539 0.076573816 -0.004112965 -0.019034356 -0.076604460 -0.000014061 -0.004377044 -0.008834571 -0.002521078 0.003691762 0.008760911 -0.014837046 0.004838900 -0.004713160 -0.010125250 -0.012018215 0.004572600 0.009035551 -0.008686359 -0.061344236 0.003165565 0.012094286 0.061460813 -0.008929609 -0.002686269 0.005186625 -0.009006643 -0.002489898 -0.005119143 -0.003753617 -0.001192358 -0.007287336 -0.003826117 -0.000893526 0.007254554 0.002002049 0.000383710 0.008785570 0.001944787 0.000871956 -0.008802090 -0.001778820 0.003583158 -0.010769242 0.000380046 -0.004094429 0.010790233 0.005605854 -0.000103426 0.011271731 0.004703916 0.002954601 -0.011299674 -0.000112667 0.001209607 -0.001130577 0.000632901 -0.001016585 0.001106852 -0.000519319 -0.000304101 0.001389763 0.000254886 -0.000508850 0.001212892 -0.000619510 -0.000115160 -0.001229717 -0.000019577 0.000624081 -0.001298499 0.005664666 0.000690751 0.000686854 0.002017741 0.000030047 -0.001882847 0.001772688 0.001046218 0.001990427 0.005191065 0.002407170 -0.000683801 -0.001839085 0.000226687 -0.002218250 -0.001492169 -0.001082973 0.002134122 -0.001117664 -0.000218622 0.000115226 -0.001021197 -0.000404885 -0.000097900 0.001328841 0.000655543 -0.001725304 0.001475604 0.000128975 0.001749038 0.000743198 0.000148311 -0.000679512 0.000722960 0.000221903 0.000668002 0.076604460 0.014200280 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -871.599052890284 -871.599116549477 -0.000063659193 -871.599116668448 -0.000000118971 -871.599116822654 -0.000000154206 -871.599116881520 -0.000000058867 -871.599116891473 -0.000000009953 -871.599116892019 -0.000000000546 -871.599116892041 -0.000000000022 -871.599116892009 0.000000000032 -871.599116892 9 8.494976783855e+02 -5.162723990532e+03 1.869006129829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215222 IEndB= 215222 NGot= 402653184 MDV= 402519373 LenX= 402519373 LenY= 402454416 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V -18.761191 -18.761125 -9.997558 -9.997499 -9.982331 -9.982288 -9.938678 -9.938635 -9.937585 -9.937556 -9.937149 -9.937085 -9.936146 -9.936081 -9.931261 -9.931172 -9.914290 -9.914252 -9.913010 -9.912905 -0.955503 -0.955360 -0.816797 -0.816753 -0.766387 -0.765643 -0.746814 -0.713934 -0.706072 -0.704276 -0.695550 -0.681149 -0.623275 -0.583522 -0.578911 -0.576478 -0.568140 -0.546480 -0.515900 -0.514567 -0.467124 -0.455903 -0.443986 -0.441128 -0.430427 -0.424233 -0.421628 -0.420318 -0.412358 -0.403393 -0.402565 -0.398969 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0.431517 0.432110 0.448594 0.453075 0.456100 0.459155 0.469171 0.475158 0.482999 0.495172 0.498816 0.508927 0.513194 0.533915 0.535291 0.544288 0.549270 0.587644 0.589870 0.595301 0.605812 0.625453 0.632111 0.648635 0.660228 0.662593 0.687872 0.715967 0.718647 0.737980 0.750966 0.762872 0.783337 0.800626 0.809074 0.820901 0.843242 0.878153 0.878384 0.886083 0.903105 0.905447 0.916577 0.938634 0.953337 0.966631 0.967640 0.984347 0.984597 1.016222 1.019671 1.035032 1.037222 1.068304 1.077516 1.123036 1.135458 1.144133 1.171338 1.181027 1.189621 1.206910 1.220708 1.277166 1.308149 1.314265 1.340587 1.353757 1.424530 1.440737 1.453625 1.690252 1.719303 7.482773 7.506245 22.272013 22.295231 22.461873 22.478996 22.533743 22.542351 22.543336 22.551055 22.572944 22.616432 22.641000 22.643415 22.658747 22.660754 22.680962 22.681318 22.753899 22.754830 41.543891 41.552610 29.116967 29.116968 15.956162 15.956165 15.957364 15.957365 15.954190 15.954188 15.954437 15.954448 15.953857 15.953846 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|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 1.21484 0.78536 1.12349 1.24110 1.29338 0.33745 0.45037 0.46960 0.01483 0.01648 0.02280 1.21484 0.78536 1.01231 1.35222 1.29344 0.23739 0.55031 0.46975 0.01191 0.01934 0.02277 1.13254 0.85914 0.97609 0.86693 1.25049 1.05623 1.05626 0.42589 0.38033 0.21655 1.13254 0.85914 0.97610 0.86682 1.35337 0.95351 1.05614 0.45254 0.35345 0.21674 1.17430 0.81422 0.72290 0.64100 0.92824 0.84028 0.88506 0.20262 0.03912 0.13900 1.17430 0.81422 0.72289 0.64121 0.92664 0.84195 0.88494 0.21601 0.02671 0.13835 1.17425 0.81414 0.72205 0.68479 0.88629 0.87841 0.91755 0.16573 0.12054 0.17534 1.17425 0.81414 0.72205 0.68500 0.88211 0.88282 0.91730 0.15904 0.12722 0.17538 1.17466 0.81377 0.79222 0.37185 0.85901 0.73318 0.85639 0.09028 0.13908 0.05248 1.17466 0.81377 0.79223 0.37187 0.93208 0.66034 0.85611 0.04976 0.17964 0.05272 1.17437 0.81389 0.75367 0.46943 0.87678 0.81583 0.91048 -0.02780 0.15165 -0.25346 1.17437 0.81389 0.75368 0.46928 0.90664 0.78609 0.91028 -0.10114 0.22442 -0.25275 1.17440 0.81397 0.75510 0.56959 0.89023 0.79323 0.92205 0.16613 0.18705 0.06787 1.17440 0.81397 0.75511 0.56944 0.93618 0.74742 0.92185 0.12191 0.23091 0.06805 1.17441 0.81400 0.75740 0.55705 0.86367 0.77694 0.96097 0.07132 0.16728 0.20353 1.17441 0.81400 0.75738 0.55716 0.91005 0.73081 0.96065 0.02666 0.21204 0.20347 1.17438 0.81405 0.75438 0.52777 0.86414 0.80724 0.94625 -0.01262 0.14628 0.17865 1.17438 0.81405 0.75439 0.52772 0.89819 0.77341 0.94608 -0.08772 0.22132 0.17867 1.17439 0.81407 0.75501 0.53293 0.90506 0.81203 0.89910 0.14620 0.17043 -0.02163 1.17439 0.81407 0.75502 0.53291 0.94816 0.76908 0.89894 0.09814 0.21808 -0.02117 1.17457 0.81397 0.75336 0.66288 0.80820 0.79037 0.91306 0.06766 0.19066 0.03464 1.17457 0.81397 0.75336 0.66284 0.79645 0.80224 0.91291 -0.00329 0.26131 0.03494 0.51439 0.24034 0.51279 0.26963 0.51435 0.24072 0.51276 0.26931 0.50860 0.25370 0.51219 0.26675 0.51230 0.26636 0.50856 0.25387 0.51582 0.23517 0.51579 0.23519 0.50802 0.20737 0.50802 0.20752 0.51178 0.23268 0.51180 0.23268 0.51161 0.23156 0.51161 0.23155 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.030298 0.030357 -0.220456 -0.220336 -0.386723 -0.387210 -0.539108 -0.539302 0.117073 0.116806 0.315160 0.315246 -0.339624 -0.339250 -0.346557 -0.346633 -0.200527 -0.200492 -0.187604 -0.187606 -0.209375 -0.209322 0.245271 0.217577 0.244929 0.217927 0.237703 0.221059 0.221345 0.237568 0.249007 0.249021 0.284610 0.284456 0.255536 0.255521 0.256827 0.256832 0.00000 -6.28926772e-01 -1.85911701e-01 -1.11351307e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5986 -0.4725 -0.0028 1.6670 -142.8864 -151.3289 -153.4839 2.6745 2.8583 -9.9062 6.3466 -2.0958 -4.2508 2.6745 2.8583 -9.9062 -214.9213 -69.4522 -0.2739 -79.2546 -14.7453 -24.4732 -29.4235 -8.5685 24.1500 38.8975 -5169.1212 -8267.1763 -1753.3182 462.9644 -187.1589 518.2779 654.0671 -147.3258 518.6125 -2221.9283 -1184.0946 -1579.0786 218.3966 -60.8287 126.0390 0 -871.5991169 6.942E-9 9.806E-6 4.7185726,-1.5581956,-3.160377,1.9884267,2.1251046,-7.3650103 C01 [X(C18H16Br2O2)] -0.6289268 -0.1859117 -0.0011135 @ 0.000003231 0.000008294 0.000002211 0.000007407 -0.000004140 -0.000002577 0.000003572 -0.000004884 0.000048286 0.000000863 0.000002388 -0.000049180 0.000004825 -0.000016888 -0.000003121 -0.000014241 0.000011429 -0.000000774 -0.000003283 0.000010831 0.000010035 0.000002457 -0.000002696 -0.000004981 -0.000012849 -0.000013972 -0.000033122 -0.000010654 0.000004849 0.000036803 0.000001637 0.000003048 0.000001459 0.000000862 0.000002508 -0.000005842 -0.000007373 -0.000001445 0.000002985 -0.000009927 0.000001788 -0.000001866 -0.000001227 0.000007693 0.000010099 -0.000002060 -0.000003968 -0.000008970 -0.000004394 0.000003001 0.000002228 -0.000001239 -0.000002806 -0.000001623 -0.000001658 -0.000011655 0.000015562 -0.000006415 0.000006253 -0.000015294 0.000009959 0.000006423 -0.000008148 0.000016005 -0.000003406 0.000005592 0.000001593 0.000002691 0.000002839 -0.000001958 0.000004697 0.000003075 0.000001072 -0.000001125 -0.000003329 0.000003310 -0.000004151 0.000001936 0.000001309 -0.000000532 0.000002605 0.000003769 0.000001688 -0.000002187 0.000004700 -0.000006144 0.000001303 0.000002563 0.000003188 -0.000002122 -0.000004291 -0.000000308 0.000001044 0.000002701 -0.000005616 -0.000001277 0.000003272 -0.000005333 0.000002438 0.000001013 0.000003787 -0.000003280 -0.000000329 0.000000682 0.000000939 0.000001879 -0.000001238 -0.000002267 0.000001627 0.000001631 0.000002826 0.000002271 0.000003440 -0.000004304 407.99939999999975 AuxInfo=1/0/N:5,6,7,8,13,15,14,16,17,19,18,20,11,12,21,22,9,10,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:38BrBrO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000264855 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H16Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 407.99939999999975 0 1 AuxInfo=1/0/N:5,6,7,8,13,15,14,16,17,19,18,20,11,12,21,22,9,10,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:38BrBrO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17509.inp" -scrdir="/scratch/" chk=000264855-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 000264855 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 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 3 3 0 0 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 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| 0.000116 0.000043 0.084151 0.028099 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.500858e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1572.6210706668 254 582 254 77 77 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 0 407.99939999999975 AuxInfo=1/0/N:5,6,7,8,13,15,14,16,17,19,18,20,11,12,21,22,9,10,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:38BrBrO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.893846 0.000000 6.975384 8.158256 0.000000 8.132043 6.976536 6.102893 0.000000 7.561878 8.390982 3.370161 3.407068 0.000000 8.377417 7.561963 3.409202 3.367388 1.544921 0.000000 7.203642 9.113178 2.427448 4.888064 1.560362 2.587387 0.000000 9.097247 7.202445 4.893096 2.427759 2.585504 1.560434 3.982512 0.000000 6.285124 8.323057 1.269053 5.389981 2.563912 3.130925 1.527567 4.570400 0.000000 8.303122 6.285309 5.396371 1.269009 3.132911 2.562737 4.571205 1.527719 4.914065 0.000000 4.781187 8.046808 2.406712 5.518227 3.362578 4.118764 2.622129 5.324018 1.505023 5.244451 0.000000 8.030675 4.781324 5.532582 2.406915 4.126536 3.362346 5.331210 2.621762 5.252195 1.505029 5.401311 0.000000 4.238984 8.586944 3.707454 5.274083 3.524309 4.633841 3.040423 5.620914 2.572365 5.335954 1.420823 5.673167 0.000000 8.576156 4.238873 5.293590 3.707365 4.641815 3.523793 5.630710 3.038802 5.347965 2.571970 5.678091 1.420918 6.267073 0.000000 4.236486 7.565778 2.817346 6.404130 4.604764 5.068660 3.905921 6.220557 2.511442 6.017247 1.421956 5.829478 2.446543 5.902495 0.000000 7.547632 4.236687 6.418311 2.818696 5.078382 4.604627 6.228527 3.906204 6.025502 2.512084 5.830339 1.422004 5.898125 2.446594 6.105758 0.000000 2.919345 8.679222 4.869658 5.967991 4.820676 5.871281 4.451374 6.703853 3.861264 6.163470 2.463021 6.317609 1.411188 6.984972 2.829079 6.234649 0.000000 8.671942 2.919195 5.991074 4.869831 5.881124 4.820008 6.716081 4.449656 6.179031 3.860919 6.327141 2.462981 6.989141 1.411091 6.244490 2.828960 7.521020 0.000000 2.922339 7.663349 4.224644 6.993442 5.663210 6.221060 5.084805 7.216312 3.819311 6.765508 2.463992 6.459125 2.833534 6.656710 1.407338 6.433447 2.464819 6.828993 0.000000 7.649273 2.922588 7.011438 4.226053 6.232472 5.662976 7.226999 5.084653 6.777600 3.819860 6.464937 2.464148 6.657271 2.833651 6.438974 1.407391 6.824310 2.464791 6.610904 0.000000 1.959192 8.228115 5.055703 6.782204 5.732593 6.546261 5.283931 7.412578 4.326070 6.815269 2.821996 6.671161 2.430422 7.148770 2.426992 6.483765 1.410695 7.434512 1.413090 6.793171 0.000000 8.220029 1.959245 6.804531 5.056576 6.557911 5.732252 7.425411 5.282928 6.830988 4.326191 6.681327 2.822080 7.153527 2.430446 6.494444 2.426970 7.434784 1.410683 6.798653 1.413085 7.256452 0.000000 6.763877 7.906628 3.789282 2.803203 1.106132 2.187712 2.201776 2.822518 2.812820 2.783813 3.093379 3.696747 2.953682 4.465769 4.299960 4.392777 4.083991 5.626734 5.148785 5.567164 5.040278 6.079989 0.000000 8.318814 9.254379 4.314441 3.526472 1.107532 2.175484 2.176421 2.805960 3.498208 3.493892 4.288832 4.744385 4.225869 5.374004 5.606632 5.689687 5.488046 6.693432 6.616395 6.949361 6.547043 7.365061 1.770652 0.000000 7.883847 6.761667 2.811422 3.778946 2.188366 1.106245 2.826254 2.201811 2.783102 2.806239 3.684847 3.088356 4.451519 2.953356 4.378474 4.292546 5.608903 4.083319 5.549155 5.142304 6.060251 5.036745 2.564653 3.095818 0.000000 9.241606 8.310514 3.521089 4.315231 2.175719 1.107526 2.808655 2.177255 3.488810 3.497547 4.735707 4.285045 5.368445 4.218168 5.676693 5.603598 6.686036 5.478985 6.935713 6.611357 7.353746 6.539559 3.095475 2.513916 1.771045 0.000000 8.180752 9.687896 2.525131 5.576278 2.188737 2.783963 1.104600 4.240508 2.134065 5.132106 3.490786 5.920180 4.073798 6.040264 4.633360 6.966592 5.480750 7.148808 5.909522 7.951210 6.242345 8.014539 3.105692 2.543675 3.096946 2.550128 0.000000 6.987680 9.908253 3.246166 5.297750 2.188265 3.525457 1.105807 4.765060 2.182365 5.223980 2.813350 6.079884 2.787915 6.542170 4.190803 6.839435 4.137633 7.625672 5.193238 7.882583 5.151408 8.219575 2.557916 2.441909 3.858488 3.772658 1.787461 0.000000 9.893232 6.984344 5.306773 3.246896 3.524102 2.189343 4.767021 1.105607 5.226234 2.182404 6.075454 2.812036 6.534486 2.785078 6.834234 4.189815 7.615077 4.134453 7.874113 5.191572 8.208435 5.148746 3.857166 3.767213 2.563428 2.440714 4.856727 5.650230 0.000000 9.671052 8.179682 5.576986 2.526624 2.776642 2.188677 4.235815 1.104682 5.127313 2.134662 5.910121 3.490653 6.027755 4.072172 6.956407 4.634266 7.134557 5.479040 7.938896 5.909949 8.000182 6.241601 3.084780 2.541425 3.105526 2.548600 4.427811 4.849875 1.787139 0.000000 5.077813 9.162119 4.075924 4.902046 3.039544 4.390560 2.690683 5.304799 2.818920 5.118258 2.191814 5.736828 1.094324 6.464529 3.446922 6.049688 2.158770 7.359531 3.927709 6.994119 3.415142 7.582617 2.494486 3.500589 4.476370 5.086354 3.737654 2.176031 6.304069 5.520511 0.000000 9.152034 5.077549 4.920510 4.075515 4.395716 3.038633 5.313112 2.688500 5.128804 2.818415 5.740386 2.192062 6.463751 1.094395 6.052569 3.447118 7.355163 2.158667 6.992650 3.927895 7.577652 3.415159 4.487194 5.087154 2.498620 3.491085 5.532160 6.310591 2.173029 3.735260 6.597603 0.000000 5.103216 7.390286 2.449506 6.870932 4.949167 5.134502 4.193584 6.350557 2.672688 6.295145 2.165158 5.988432 3.429690 5.798215 1.094952 6.394816 3.923805 6.035845 2.180879 6.615979 3.429071 6.434386 4.828009 5.997677 4.305055 5.605633 4.712191 4.671819 6.810206 7.171119 4.342589 5.831930 0.000000 7.367843 5.103408 6.881597 2.451573 5.143537 4.949397 6.356493 4.194777 6.300287 2.673807 5.985780 2.165271 5.790171 3.429815 6.391164 1.094965 6.021773 3.923701 6.606689 2.180822 6.419595 3.429002 4.316256 5.620519 4.819261 5.997135 7.179454 6.812962 4.671797 4.714305 5.825729 4.342912 6.844383 0.000000 3.019736 9.304549 5.843072 6.154377 5.327643 6.498118 5.092268 7.191676 4.750316 6.559038 3.455354 6.821072 2.181160 7.648722 3.922444 6.617393 1.093390 8.225478 3.453331 7.268468 2.179604 8.038733 4.508165 5.829636 6.368157 7.341672 6.141611 4.615730 8.168115 7.500124 2.489022 8.073663 5.017194 6.228602 0.000000 9.300393 3.019276 6.179358 5.843046 6.507381 5.326746 7.204586 5.090143 6.576058 4.749823 6.832645 3.455303 7.654959 2.181034 6.629788 3.922292 8.227991 1.093357 7.275976 3.453218 8.041283 2.179476 6.385987 7.347052 4.509845 5.818850 7.515062 8.179892 4.612242 6.139313 8.079729 2.488813 6.245532 5.017056 9.009847 0.000000 3.024212 7.568200 4.877193 7.833750 6.632764 7.050489 6.050184 8.021028 4.690507 7.535668 3.456930 7.052667 3.927014 7.114439 2.179436 6.946754 3.453188 7.081118 1.093504 6.912879 2.182052 6.975135 6.139678 7.623398 6.276110 7.740850 6.808115 6.221191 8.592157 8.813782 5.021139 7.484589 2.526581 7.201375 4.353007 7.425145 0.000000 7.552902 3.024560 7.850746 4.878975 7.062328 6.632512 8.031559 6.050327 7.547240 4.691244 7.058293 3.457094 7.114962 3.927114 6.952152 2.179541 7.076224 3.453138 6.912803 1.093488 6.969351 2.182017 6.294203 7.756243 6.132094 7.618894 8.825712 8.600514 6.219781 6.809036 7.486066 5.021306 7.210423 2.526563 7.417231 4.352850 7.141343 0.000000 C18H16Br2O2 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 0 407.99939999999975 AuxInfo=1/0/N:5,6,7,8,13,15,14,16,17,19,18,20,11,12,21,22,9,10,1,2,3,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:38BrBrO1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s4s8;s9;s10;s11;s12;s11;s12;s13;s14;s15;s16;s1s17s19;s2s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1613544 0.0941107 0.0685970 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= 13203 NPrTT= 66183 LenC2= 11861 LenP2D= 37129. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 254 RedAO= T EigKep= 8.13D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -871.224587837712 -870.140852439947 1.083735397765 -871.059955171399 -0.919102731452 -871.497118921861 -0.437163750462 -871.557952217609 -0.060833295748 -871.596214909296 -0.038262691687 -871.598781336655 -0.002566427359 -871.598987132596 -0.000205795941 -871.599013789069 -0.000026656473 -871.599015286161 -0.000001497091 -871.599015428392 -0.000000142231 -871.599015440077 -0.000000011685 -871.599015445429 -0.000000005352 -871.599015446017 -0.000000000588 -871.599015446068 -0.000000000051 -871.599015446093 -0.000000000025 -871.599015446 16 8.494980358042e+02 -5.162724615430e+03 1.869006493513e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916503. IVT= 215638 IEndB= 215638 NGot= 939524096 MDV= 414898154 LenX= 414898154 LenY= 414833197 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= 32385 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= 939523458 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712367. 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= 32385 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. 116 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 6.74D+02 1.35D+01. AX will form 116 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.30D+02 1.53D+00. 114 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 1.30D+00 1.98D-01. 114 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 1.29D-03 4.93D-03. 83 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.68D-07 3.75D-05. 4 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 1.23D-11 2.59D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 2.24D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 548 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.411 0.563 309.934 -47.172 0.170 200.176 274.665 1.043 569.936 -146.822 0.642 458.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4093.600S Mon Mar 5 22:35:01 2018 -18.76119 -18.76112 -9.99755 -9.99749 -9.98232 -9.98228 -9.93867 -9.93864 -9.93758 -9.93756 -9.93714 -9.93708 -9.93614 -9.93608 -9.93125 -9.93117 -9.91429 -9.91425 -9.91301 -9.91290 -0.95550 -0.95536 -0.81679 -0.81675 -0.76639 -0.76564 -0.74681 -0.71393 -0.70607 -0.70427 -0.69555 -0.68115 -0.62328 -0.58352 -0.57891 -0.57647 -0.56814 -0.54648 -0.51590 -0.51457 -0.46712 -0.45590 -0.44398 -0.44112 -0.43043 -0.42423 -0.42163 -0.42031 -0.41236 -0.40339 -0.40256 -0.39897 -0.37818 -0.37596 -0.36844 -0.36494 -0.35238 -0.35056 -0.34827 -0.33819 -0.33629 -0.32959 -0.32593 -0.32450 -0.31095 -0.30456 -0.30016 -0.28671 -0.28457 -0.26608 -0.26604 -0.25527 -0.25502 -0.23453 -0.23411 -0.21036 -0.20837 -0.10879 -0.10823 -0.06516 -0.06461 -0.05725 -0.05712 -0.02499 -0.02434 0.03542 0.03777 0.04247 0.04950 0.05047 0.05798 0.06426 0.07703 0.08105 0.08669 0.09627 0.09920 0.10732 0.10926 0.12281 0.13169 0.13488 0.13894 0.14090 0.14995 0.15041 0.15159 0.15678 0.15754 0.16292 0.16634 0.16853 0.18159 0.19166 0.19858 0.20338 0.20617 0.21388 0.22482 0.22996 0.24818 0.25466 0.26393 0.26790 0.26915 0.27857 0.28128 0.28733 0.28943 0.29437 0.30793 0.31288 0.31395 0.31590 0.32034 0.32202 0.32923 0.33423 0.33535 0.34034 0.34311 0.35106 0.35170 0.36029 0.36720 0.37034 0.37255 0.38134 0.38552 0.38618 0.38961 0.39479 0.39795 0.40145 0.41316 0.41566 0.41713 0.42479 0.43043 0.43153 0.43212 0.44861 0.45308 0.45612 0.45916 0.46917 0.47515 0.48300 0.49526 0.49883 0.50891 0.51318 0.53393 0.53527 0.54429 0.54931 0.58766 0.58986 0.59530 0.60582 0.62549 0.63212 0.64865 0.66024 0.66260 0.68791 0.71597 0.71866 0.73800 0.75096 0.76290 0.78337 0.80065 0.80910 0.82092 0.84325 0.87815 0.87839 0.88608 0.90310 0.90545 0.91659 0.93863 0.95333 0.96665 0.96764 0.98434 0.98459 1.01624 1.01966 1.03504 1.03722 1.06832 1.07752 1.12306 1.13546 1.14413 1.17133 1.18101 1.18962 1.20691 1.22074 1.27716 1.30813 1.31427 1.34056 1.35375 1.42451 1.44075 1.45362 1.69026 1.71931 7.48279 7.50626 22.27202 22.29524 22.46188 22.47900 22.53375 22.54235 22.54334 22.55106 22.57295 22.61643 22.64100 22.64342 22.65875 22.66076 22.68096 22.68132 22.75390 22.75483 41.54390 41.55262 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 C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.030302 0.030343 -0.220543 -0.220379 -0.386664 -0.387101 -0.539389 -0.539439 0.117322 0.116958 0.315281 0.315403 -0.339666 -0.339340 -0.346728 -0.346828 -0.200430 -0.200430 -0.187642 -0.187662 -0.209348 -0.209303 0.245273 0.217546 0.244906 0.217883 0.237748 0.221108 0.221375 0.237542 0.249026 0.249068 0.284627 0.284533 0.255480 0.255491 0.256826 0.256852 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br Br O O C C C C C C C C C C C C C C C C C C 0.030302 0.030343 -0.220543 -0.220379 0.076155 0.075688 -0.080533 -0.080522 0.117322 0.116958 0.315281 0.315403 -0.090640 -0.090272 -0.062100 -0.062296 0.055050 0.055062 0.069184 0.069189 -0.209348 -0.209303 0.00000 -3.12823727e-03 6.56011804e-01 -3.27524138e-03 1.78411043e+02 5.63239182e-01 3.09934066e+02 -4.71722043e+01 1.70307186e-01 2.00176398e+02 -9.4738 -8.2284 -0.0006 -0.0005 0.0005 4.2589 5.1249 6.4674 14.3354 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 -6.2669 6.1002 13.9742 41.9571 49.6948 51.6709 74.7470 75.9424 98.4890 127.7670 144.0140 176.1489 180.0257 222.6519 233.5642 251.1228 253.2471 276.9464 292.7674 292.9550 403.1939 405.5484 417.6147 421.4230 431.0378 473.6984 478.6791 489.6452 496.3923 569.1008 570.6147 620.9272 621.0199 673.4459 674.5474 718.0125 725.5624 733.0040 742.1533 797.2729 813.1424 829.9269 835.6536 852.3914 861.6678 914.1464 919.4646 964.5166 965.2317 983.1179 994.2393 996.5040 996.8464 999.8382 1017.4057 1032.2480 1057.2234 1058.1365 1079.1971 1083.1941 1111.5268 1112.4212 1139.6952 1141.2159 1186.3651 1187.5149 1212.2086 1253.5717 1278.8148 1279.7365 1293.2538 1293.3927 1308.5352 1313.2113 1321.1055 1361.1107 1367.2738 1370.7905 1392.7370 1393.1225 1458.8162 1460.7510 1461.0089 1470.7155 1475.5968 1476.7613 1553.3078 1553.7446 1582.3779 1582.6718 1598.0020 1598.3365 2983.3245 2989.7891 3005.6723 3006.7531 3031.9293 3056.3432 3072.3175 3074.3070 3151.8978 3152.1917 3153.0835 3153.1897 3173.2566 3173.3522 3176.7483 3176.8257 7.1830 23.4914 12.4740 3.7884 4.3261 6.7593 9.3011 10.3785 2.8012 5.0298 4.8562 5.5438 3.8315 6.1943 7.6657 7.0134 8.6003 4.2191 3.7931 3.6156 3.1356 2.8776 4.2830 3.0866 2.7897 3.7969 3.8818 4.8746 3.9216 3.7197 3.6952 7.0830 7.1004 2.5276 3.9047 3.3197 5.6052 3.2790 3.0963 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