Gaussian 09 GINC-KIMIK2070 CBGUSER 000290548 EM64L-G09RevD.01 12-Apr-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 334.0800999999998 0 1 AuxInfo=1/0/N:17,18,19,20,8,6,11,15,7,16,10,9,21,14,12,13,1,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37BrOOONCCCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s2s11;s3s12;s1s9;s13s14;s2s3;s10;s10;s17;s18;s4s19s20;s6;s6;s7;s7;s8;s8;s5;s11;s15;s16;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28014.inp" -scrdir="/scratch/" chk=000290548.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 000290548 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 79 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 (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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 15 16 16 17 17 18 18 19 19 20 20 14 12 16 13 16 21 37 6 7 28 8 22 23 9 24 25 10 26 27 11 14 17 18 12 29 13 15 15 30 31 32 19 33 20 34 21 35 21 36 1.9099 1.3853 1.4678 1.3871 1.4666 1.3766 0.9872 1.4948 1.4929 1.0228 1.5395 1.1117 1.1149 1.509 1.1167 1.1182 1.5025 1.1091 1.1109 1.4215 1.395 1.4017 1.4079 1.3748 1.088 1.4304 1.3753 1.414 1.0889 1.0982 1.0981 1.3978 1.0896 1.3912 1.0907 1.4006 1.0844 1.4057 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 21 6 6 7 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 11 8 8 17 9 9 12 2 2 11 3 3 12 1 1 9 13 13 14 2 2 2 3 3 31 10 10 19 10 10 20 17 17 21 18 18 21 4 4 19 2 3 4 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 16 37 7 28 28 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 14 14 17 18 18 12 29 29 11 13 13 12 15 15 9 15 15 14 30 30 3 31 32 31 32 32 19 33 33 20 34 34 21 35 35 21 36 36 19 20 20 106.1301 106.0011 112.0417 113.1652 111.6626 111.6513 110.4514 113.9168 106.4855 109.9014 109.6935 106.1959 113.2563 112.8495 105.4531 108.8799 110.5287 105.5533 110.3869 110.4279 109.6664 110.6279 110.597 105.0117 118.6595 121.2924 120.0443 120.3163 120.0366 119.6454 116.7041 121.2668 122.0276 127.8995 109.8436 122.2568 109.9798 128.0593 121.9608 118.8679 117.413 123.7187 115.3143 122.4049 122.2808 108.0448 107.8297 107.8275 107.9118 107.8949 117.0365 120.7755 119.9719 119.2525 120.7649 119.6708 119.5643 118.2434 120.5492 121.2074 118.2985 121.9785 119.723 122.6102 115.1179 122.2719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 12 12 12 16 16 13 13 13 37 37 7 7 7 28 28 28 6 6 6 28 28 28 5 5 5 22 22 22 23 23 23 5 5 24 24 25 25 6 6 26 26 27 27 7 7 14 14 7 7 11 11 8 8 18 18 8 8 17 17 9 9 29 29 2 2 11 11 3 3 12 12 1 1 9 9 10 10 33 33 10 10 34 34 17 17 35 35 18 18 36 36 2 2 2 2 2 3 3 3 3 3 4 4 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 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 12 12 16 16 16 13 13 16 16 16 21 21 6 6 6 6 6 6 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 14 14 14 14 17 17 17 17 18 18 18 18 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 11 13 3 31 32 12 15 2 31 32 19 20 8 22 23 8 22 23 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 14 11 14 11 14 17 18 17 18 17 18 12 29 12 29 1 15 1 15 19 33 19 33 20 34 20 34 2 13 2 13 3 15 3 15 14 30 14 30 13 30 13 30 21 35 21 35 21 36 21 36 4 20 4 20 4 19 4 19 -179.8056 0.1354 -0.2297 116.1659 -116.6044 -0.1564 179.7332 0.2374 -116.1048 116.5682 -0.1917 179.8319 -158.494 -34.2435 82.4648 -31.4979 92.7526 -150.5391 132.7807 8.4973 -106.2344 5.7787 -118.5048 126.7636 -178.103 59.249 -56.005 55.3724 -67.2757 177.4703 -61.0281 176.3238 61.0699 119.7866 -60.9179 -113.7963 65.4992 1.7129 -178.9917 -92.5544 86.9667 29.9765 -150.5024 145.8973 -34.5816 178.9309 -1.5149 -0.3736 179.1806 1.2626 -179.002 -179.4515 0.2839 179.7363 -0.2926 0.2133 -179.8155 -179.7142 0.2495 -0.1899 179.7738 -179.8533 0.2123 0.5962 -179.3382 0.0137 -179.8839 179.9586 0.0611 179.9579 0.012 -0.1644 179.8897 179.7319 -0.3221 -0.0071 179.9389 -0.1027 179.8739 179.9259 -0.0975 0.057 -179.9124 -179.9068 0.1239 179.9919 -0.0333 0.0155 179.9903 -179.9677 0.0558 0.0024 -179.9741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 222 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 37 37 37 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= 12403 NPrTT= 62955 LenC2= 9914 LenP2D= 31640. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 3.93D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00124 0.00173 0.00251 0.00345 0.00648 0.01095 0.01496 0.01509 0.01693 0.01883 0.01981 0.02007 0.02037 0.02066 0.02073 0.02078 0.02088 0.02102 0.02106 0.02113 0.02136 0.02180 0.02198 0.02249 0.02767 0.04062 0.04233 0.05311 0.05414 0.05608 0.06073 0.07882 0.08647 0.08931 0.09352 0.09722 0.11240 0.11505 0.11655 0.12488 0.12662 0.13509 0.14498 0.15638 0.15800 0.15962 0.15997 0.16009 0.16029 0.16380 0.18590 0.19732 0.20874 0.21322 0.22287 0.22982 0.23164 0.23381 0.23839 0.24053 0.24229 0.24518 0.24803 0.24918 0.25035 0.25723 0.28165 0.29490 0.30736 0.31189 0.31751 0.31929 0.32200 0.32213 0.32473 0.32576 0.32756 0.33455 0.33650 0.34026 0.34729 0.34847 0.34923 0.35007 0.35084 0.35212 0.35464 0.36799 0.40202 0.40428 0.41407 0.41510 0.42525 0.43464 0.44232 0.44815 0.45082 0.45223 0.45710 0.47866 0.48265 0.48728 0.49992 0.50168 RFO step: Lambda=-5.65076639D-09. 1 2 0.00122279 0.00000063 0.00000124 0.00000116 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 3.73112 2.67849 2.80989 2.67407 2.81613 2.66161 1.86946 2.79611 2.80931 1.94886 2.92737 2.11548 2.09374 2.87127 2.10891 2.09156 2.87382 2.09569 2.08922 2.70132 2.67828 2.67814 2.68399 2.63132 2.06514 2.66706 2.63570 2.68587 2.06200 2.08995 2.07977 2.66946 2.07307 2.66323 2.07293 2.67465 2.07531 2.67122 2.06748 1.83417 1.83127 1.93258 1.98350 1.94389 1.93209 1.93084 1.97141 1.88935 1.90390 1.90635 1.85981 1.93764 1.96225 1.87668 1.91255 1.90730 1.86507 1.95706 1.89491 1.88318 1.92259 1.93587 1.86735 2.06951 2.15231 2.06112 2.11489 2.10989 2.05781 2.06999 2.09094 2.12218 2.23196 1.92499 2.12571 1.93031 2.22721 2.12532 2.10256 2.02216 2.15834 2.02585 2.12714 2.13019 1.87609 1.90388 1.90372 1.90050 1.90075 1.97633 2.11869 2.08502 2.07945 2.12216 2.08252 2.07849 2.08524 2.09666 2.10128 2.08392 2.12288 2.07637 2.14505 2.03959 2.09854 -3.04176 0.13452 -0.21429 1.84380 -2.27259 -0.13467 3.03514 0.21422 -1.84606 2.27444 0.00468 3.14147 -3.13931 -0.99943 1.05566 -0.94268 1.19720 -3.03089 3.09514 0.94556 -1.10255 0.89227 -1.25731 2.97777 -3.10400 1.05092 -0.96709 1.00043 -1.12784 3.13734 -1.02603 3.12888 1.11087 1.51817 -1.59899 -2.58712 0.57891 -0.54892 2.61710 -1.51198 1.59181 0.60040 -2.57899 2.66451 -0.51488 -3.12398 0.00474 -0.00553 3.12319 0.00339 3.12745 -3.11388 0.01018 3.10480 -0.04437 -0.00009 3.13392 -3.10408 0.04303 0.00091 -3.13515 -3.10561 -0.00231 0.04909 -3.13079 0.00036 3.11566 -3.10902 0.00628 3.10859 -0.03205 -0.00193 3.14061 3.11842 -0.02412 -0.00638 3.13427 -0.00179 3.13585 -3.13583 0.00182 0.00016 -3.13630 3.13624 -0.00022 3.13951 0.00287 0.00188 -3.13476 -3.13900 -0.00207 -0.00240 3.13452 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00004 0.00003 -0.00001 0.00002 -0.00003 -0.00002 0.00001 -0.00006 0.00006 0.00000 0.00004 -0.00004 0.00000 0.00000 -0.00005 0.00005 -0.00002 0.00002 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00003 -0.00003 0.00007 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00057 -0.00079 0.00127 0.00128 0.00125 0.00080 0.00057 -0.00127 -0.00129 -0.00127 -0.00108 -0.00099 0.00033 0.00029 0.00032 0.00056 0.00052 0.00054 0.00038 0.00039 0.00038 0.00018 0.00019 0.00017 0.00018 0.00021 0.00019 0.00021 0.00023 0.00022 0.00021 0.00023 0.00022 -0.00134 -0.00125 -0.00134 -0.00125 -0.00138 -0.00129 -0.00120 -0.00117 -0.00122 -0.00119 -0.00124 -0.00121 -0.00003 -0.00006 -0.00012 -0.00015 0.00009 -0.00003 0.00018 0.00006 0.00000 0.00005 -0.00003 0.00003 -0.00003 -0.00001 0.00000 0.00002 -0.00016 0.00009 -0.00013 0.00012 -0.00001 0.00021 -0.00022 0.00000 0.00020 0.00019 -0.00006 -0.00007 -0.00009 -0.00007 0.00002 0.00004 0.00004 0.00005 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00006 -0.00004 0.00005 -0.00005 -0.00007 0.00002 -0.00009 0.00000 3.73115 2.67851 2.80991 2.67406 2.81613 2.66161 1.86946 2.79612 2.80923 1.94886 2.92733 2.11549 2.09375 2.87126 2.10889 2.09159 2.87383 2.09569 2.08921 2.70133 2.67826 2.67812 2.68399 2.63131 2.06514 2.66706 2.63571 2.68589 2.06199 2.08993 2.07980 2.66946 2.07307 2.66321 2.07293 2.67464 2.07531 2.67122 2.06748 1.83427 1.83138 1.93256 1.98354 1.94396 1.93219 1.93082 1.97141 1.88938 1.90388 1.90636 1.85982 1.93756 1.96228 1.87675 1.91257 1.90729 1.86502 1.95709 1.89489 1.88320 1.92256 1.93585 1.86735 2.06945 2.15237 2.06112 2.11493 2.10985 2.05782 2.06999 2.09088 2.12223 2.23194 1.92501 2.12571 1.93033 2.22719 2.12532 2.10258 2.02213 2.15834 2.02584 2.12718 2.13016 1.87616 1.90387 1.90369 1.90047 1.90074 1.97633 2.11868 2.08502 2.07945 2.12217 2.08251 2.07849 2.08524 2.09667 2.10127 2.08392 2.12288 2.07638 2.14505 2.03958 2.09854 -3.04233 0.13373 -0.21302 1.84507 -2.27133 -0.13386 3.03571 0.21294 -1.84735 2.27317 0.00360 3.14048 -3.13898 -0.99914 1.05598 -0.94212 1.19772 -3.03035 3.09552 0.94596 -1.10217 0.89244 -1.25712 2.97794 -3.10381 1.05112 -0.96689 1.00064 -1.12761 3.13756 -1.02583 3.12911 1.11109 1.51683 -1.60024 -2.58846 0.57766 -0.55030 2.61581 -1.51319 1.59064 0.59919 -2.58017 2.66327 -0.51609 -3.12401 0.00468 -0.00565 3.12305 0.00348 3.12742 -3.11370 0.01024 3.10480 -0.04432 -0.00011 3.13395 -3.10411 0.04302 0.00092 -3.13514 -3.10577 -0.00222 0.04896 -3.13067 0.00035 3.11587 -3.10924 0.00628 3.10880 -0.03186 -0.00199 3.14054 3.11834 -0.02419 -0.00635 3.13431 -0.00175 3.13590 -3.13583 0.00182 0.00016 -3.13628 3.13622 -0.00021 3.13957 0.00283 0.00193 -3.13481 -3.13907 -0.00205 -0.00250 3.13452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.004660 0.001223 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.425229e-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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 15 16 16 17 17 18 18 19 19 20 20 14 12 16 13 16 21 37 6 7 28 8 22 23 9 24 25 10 26 27 11 14 17 18 12 29 13 15 15 30 31 32 19 33 20 34 21 35 21 36 1.9744 1.4174 1.4869 1.4151 1.4902 1.4085 0.9893 1.4796 1.4866 1.0313 1.5491 1.1195 1.108 1.5194 1.116 1.1068 1.5208 1.109 1.1056 1.4295 1.4173 1.4172 1.4203 1.3924 1.0928 1.4113 1.3948 1.4213 1.0912 1.106 1.1006 1.4126 1.097 1.4093 1.0969 1.4154 1.0982 1.4135 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 21 6 6 7 5 5 5 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 11 8 8 17 9 9 12 2 2 11 3 3 12 1 1 9 13 13 14 2 2 2 3 3 31 10 10 19 10 10 20 17 17 21 18 18 21 4 4 19 2 3 4 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 16 37 7 28 28 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 14 14 17 18 18 12 29 29 11 13 13 12 15 15 9 15 15 14 30 30 3 31 32 31 32 32 19 33 33 20 34 34 21 35 35 21 36 36 19 20 20 105.0902 104.9239 110.7286 113.6461 111.3768 110.7004 110.6293 112.9535 108.2518 109.0854 109.2255 106.5595 111.0183 112.4285 107.5258 109.5812 109.28 106.8604 112.131 108.5701 107.8981 110.156 110.9171 106.9912 118.5744 123.3181 118.0933 121.1744 120.8877 117.9039 118.6019 119.802 121.5919 127.882 110.2939 121.7941 110.5984 127.6099 121.7718 120.4676 115.8614 123.664 116.0724 121.8764 122.0512 107.4922 109.0843 109.0749 108.8906 108.9049 113.2353 121.392 119.463 119.1436 121.591 119.3197 119.0886 119.4756 120.1296 120.3944 119.4001 121.6323 118.967 122.9021 116.8601 120.2373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 12 12 12 16 16 13 13 13 37 37 7 7 7 28 28 28 6 6 6 28 28 28 5 5 5 22 22 22 23 23 23 5 5 24 24 25 25 6 6 26 26 27 27 7 7 14 14 7 7 11 11 8 8 18 18 8 8 17 17 9 9 29 29 2 2 11 11 3 3 12 12 1 1 9 9 10 10 33 33 10 10 34 34 17 17 35 35 18 18 36 2 2 2 2 2 3 3 3 3 3 4 4 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 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 12 12 16 16 16 13 13 16 16 16 21 21 6 6 6 6 6 6 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 14 14 14 14 17 17 17 17 18 18 18 18 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 11 13 3 31 32 12 15 2 31 32 19 20 8 22 23 8 22 23 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 14 11 14 11 14 17 18 17 18 17 18 12 29 12 29 1 15 1 15 19 33 19 33 20 34 20 34 2 13 2 13 3 15 3 15 14 30 14 30 13 30 13 30 21 35 21 35 21 36 21 36 4 20 4 20 4 19 4 -174.2803 7.7076 -12.2779 105.6418 -130.2096 -7.7158 173.9009 12.2738 -105.7714 130.3156 0.2679 179.9928 -179.8691 -57.2631 60.485 -54.0114 68.5946 -173.6573 177.3385 54.1768 -63.1712 51.1231 -72.0386 170.6134 -177.8459 60.2131 -55.4101 57.3205 -64.6204 179.7563 -58.7874 179.2717 63.6484 86.9847 -91.6155 -148.2309 33.1689 -31.451 149.9488 -86.6303 91.204 34.4006 -147.7651 152.6651 -29.5006 -178.991 0.2717 -0.3169 178.9458 0.1942 179.1899 -178.4123 0.5833 177.892 -2.5424 -0.005 179.5606 -177.8509 2.4656 0.0524 -179.6311 -177.9385 -0.1323 2.8126 -179.3812 0.0205 178.514 -178.1336 0.36 178.1093 -1.8363 -0.1105 179.9438 178.6726 -1.3819 -0.3654 179.5802 -0.1026 179.671 -179.6695 0.104 0.0089 -179.6968 179.6931 -0.0126 179.8806 0.1647 0.1076 -179.6083 -179.8513 -0.1186 -0.1377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.0800999999998 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12.321654 4.506255 5.918169 3.808567 6.842645 2.426525 8.260901 1.392437 0.000000 4.190576 2.321328 1.415058 12.988626 5.055007 6.505703 4.340005 7.413846 2.820898 8.867132 2.449817 1.411349 0.000000 1.974425 4.166809 3.749528 11.104794 3.381748 4.693859 2.585151 5.739858 1.417283 7.099521 2.441350 2.763623 2.389136 0.000000 2.892510 3.644252 2.521251 12.459861 4.634446 6.022304 3.905772 6.963750 2.502405 8.382030 2.879380 2.451572 1.394754 1.421303 0.000000 6.488293 1.486932 1.490229 14.501950 6.704936 8.143321 6.105663 8.928125 4.677169 10.386457 3.671767 2.305936 2.304200 4.631612 3.671653 0.000000 7.093951 10.320588 10.999245 3.753392 4.688251 3.373256 5.762822 2.559781 7.064117 1.417209 7.957943 9.189810 9.643811 7.667738 8.983109 11.343300 0.000000 8.059985 9.761260 10.940716 3.699873 4.687651 3.412741 5.784496 2.558830 7.083261 1.420304 7.583282 8.868298 9.645631 8.051928 9.316445 10.964156 2.430998 0.000000 8.367470 11.615062 12.364983 2.480478 6.004415 4.612393 6.996245 3.863666 8.362298 2.467708 9.236431 10.505379 10.999374 8.999423 10.339304 12.683786 1.412615 2.818147 0.000000 9.205692 11.113765 12.309678 2.404358 6.001899 4.640034 7.012045 3.861980 8.376161 2.469938 8.910160 10.220083 10.998267 9.329356 10.630156 12.339994 2.822298 1.409320 2.452834 0.000000 9.338295 11.971556 12.965064 1.408463 6.559690 5.129342 7.541595 4.367583 8.944353 2.847349 9.657661 10.967465 11.614680 9.750210 11.090747 13.137423 2.442607 2.437253 1.415365 1.413547 0.000000 4.461211 7.704811 8.310651 6.325154 2.175884 1.119464 2.776936 2.187911 4.173078 2.772128 5.209788 6.477057 6.905801 4.834428 6.229931 8.734924 3.125281 3.804237 4.301489 4.820478 5.020772 0.000000 5.488436 7.104866 8.211962 6.319882 2.108032 1.107962 2.724025 2.181195 4.132955 2.781347 4.723618 6.089777 6.861666 5.219619 6.532814 8.331924 3.765766 3.195391 4.796207 4.357099 5.035361 1.785439 0.000000 2.807962 5.864703 6.249380 8.798262 2.172887 2.746626 1.115988 4.191472 2.165780 5.201113 3.401105 4.550786 4.844963 2.750021 4.147503 6.805463 5.684697 6.071593 6.858756 7.183444 7.526206 2.569491 3.067801 0.000000 4.288075 5.081476 6.144199 8.769295 2.103817 2.735728 1.106807 4.148922 2.155034 5.171046 2.650910 4.017778 4.814025 3.424843 4.623146 6.303012 6.029417 5.676683 7.151332 6.851668 7.508324 3.138043 2.508220 1.785205 0.000000 5.343603 8.045575 8.597100 6.268854 2.729482 2.173421 4.121322 1.108990 5.055718 2.169063 5.867599 6.935225 7.316002 5.579049 6.740062 8.936680 2.724355 3.412284 4.113254 4.600940 4.875399 2.533023 3.088490 4.378798 4.676616 0.000000 6.226023 7.482863 8.511189 6.252079 2.679404 2.162090 4.083375 1.105565 5.025282 2.176117 5.446373 6.583141 7.282292 5.919025 7.026712 8.554270 3.432078 2.711990 4.617560 4.104626 4.879833 3.088143 2.510653 4.681617 4.274653 1.780085 0.000000 3.357309 5.826943 6.226066 8.288674 1.031295 2.089332 2.087461 2.674726 2.639345 4.113032 3.584461 4.595044 4.895287 3.137824 4.315188 6.666321 4.788665 5.145936 6.176306 6.457703 6.891757 2.552661 2.981489 2.562331 2.970793 2.475398 2.923801 0.000000 5.145285 2.841922 4.497254 10.591104 3.328258 4.483895 2.726819 5.472888 2.188717 6.739960 1.092827 2.174276 3.445979 3.435576 3.972149 4.218971 7.812741 7.119297 9.023551 8.422292 9.289307 5.201639 4.350192 3.715295 2.439416 5.876353 5.143577 3.868365 0.000000 2.985853 4.498535 2.841415 13.137323 5.463844 6.798923 4.788141 7.687610 3.491472 9.087936 3.970540 3.447935 2.177929 2.203806 1.091162 4.221537 9.571107 10.110735 10.927425 11.404623 11.772798 6.896333 7.397426 4.864135 5.579891 7.343853 7.821870 5.014158 5.063310 0.000000 6.981445 2.123549 2.123941 14.690479 6.992439 8.435333 6.612324 9.046087 5.221794 10.527403 4.222255 2.941769 2.939118 5.175326 4.218744 1.105956 11.514134 11.094736 12.870393 12.490416 13.314497 9.100878 8.678006 7.386450 6.865602 8.996679 8.582886 6.868970 4.703974 4.704474 0.000000 7.266607 2.119392 2.120097 15.372665 7.609688 9.021597 6.885704 9.882373 5.476083 11.314735 4.436897 3.114732 3.112150 5.432605 4.436657 1.100567 12.281121 11.848463 13.601883 13.206142 14.025003 9.587946 9.136567 7.535981 6.984851 9.939746 9.514733 7.636563 4.901036 4.901277 1.842488 0.000000 6.432050 10.219246 10.660131 4.644308 4.574379 3.436771 5.607051 2.766175 6.817919 2.177462 7.846337 9.010068 9.307945 7.230082 8.521751 11.137148 1.097021 3.428934 2.169866 3.919273 3.432847 2.983531 4.086789 5.407864 6.056348 2.533633 3.763980 4.475553 7.853105 9.007657 11.313694 12.092504 0.000000 8.212509 9.181737 10.547911 4.569208 4.568943 3.501529 5.642575 2.760677 6.849054 2.178623 7.149034 8.411014 9.307129 7.936685 9.134284 10.433162 3.427403 1.096945 3.915060 2.166248 3.427497 4.156010 3.096287 6.108856 5.409519 3.732500 2.499331 5.130789 6.567316 10.000936 10.534996 11.291527 4.339358 0.000000 8.731523 12.434120 13.040773 2.746184 6.768610 5.414137 7.698501 4.740212 9.049700 3.459052 10.020852 11.268539 11.667138 9.567813 10.907814 13.452272 2.181504 3.916336 1.098207 3.449635 2.186819 4.936097 5.682410 7.436284 7.925336 4.820436 5.571025 6.852287 9.883498 11.416603 13.654851 14.375103 2.498133 5.013245 0.000000 10.128644 11.611629 12.965094 2.597078 6.778365 5.467171 7.737541 4.748450 9.087443 3.467375 9.499301 10.810674 11.682015 10.126983 11.408051 12.891226 3.916210 2.191004 3.436209 1.094066 2.166349 5.731916 5.028125 7.972904 7.455081 5.556860 4.820064 7.310999 8.910102 12.230925 13.032928 13.723744 5.013120 2.516557 4.342878 0.000000 10.792090 13.871736 14.776473 0.989274 8.368957 6.919920 9.269888 6.228598 10.702059 4.725561 11.504625 12.821382 13.404747 11.420628 12.785751 15.021307 3.941587 4.419996 2.541103 3.244488 1.987149 6.618729 6.854687 9.108296 9.256977 6.595349 6.819953 8.646865 11.174101 13.401129 15.224005 15.904286 4.660541 5.374394 2.384312 3.568645 0.000000 0.4822795 0.0778535 0.0684804 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= 231 231 231 231 232 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12403 NPrTT= 62955 LenC2= 9735 LenP2D= 30890. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 4.61D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 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= 225 226 226 226 227 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -911.570371299098 -911.641617934168 -0.071246635071 -911.837436315224 -0.195818381056 -911.845945724783 -0.008509409558 -911.876999835322 -0.031054110540 -911.878630368073 -0.001630532751 -911.878708659076 -0.000078291003 -911.878731216769 -0.000022557693 -911.878733402484 -0.000002185715 -911.878733598359 -0.000000195874 -911.878733617110 -0.000000018751 -911.878733620095 -0.000000002985 -911.878733620308 -0.000000000214 -911.878733620311 -0.000000000003 -911.878733620 14 8.994576818812e+02 -5.068293935162e+03 1.783582110941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 198687 IEndB= 198687 NGot= 402653184 MDV= 402530430 LenX= 402530430 LenY= 402470940 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. 1.01431180e+00 -5.85692542e-01 6.99014999e-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 35 8 8 8 7 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 -0.012839618 -0.022354203 -0.001728395 0.009885103 0.013437396 0.004504436 0.007569033 -0.013161653 -0.006842279 -0.024315635 -0.007175480 0.006548341 -0.009335966 -0.009554546 0.013275749 0.005429874 0.019103137 -0.004222822 -0.004135288 0.022266155 0.002511059 0.003861254 0.005239871 -0.005708121 -0.005373527 0.013806021 0.007458509 0.006881277 0.002672567 -0.007246373 -0.004309381 0.000649995 0.000517453 -0.002688620 -0.018719403 -0.007535737 -0.002637140 0.019315774 0.009036185 0.008637399 -0.002563805 -0.003744024 -0.005719314 -0.006537478 -0.002061936 0.007021738 0.001257093 -0.000424335 0.003060309 -0.003985259 -0.000250742 0.002930499 0.005255970 -0.000533581 0.001112806 0.001015099 0.000312895 -0.001585141 0.000168432 0.001054875 -0.000996514 0.004333614 0.000196751 0.002944141 -0.003043472 -0.001436163 -0.002361223 -0.004317984 -0.002041620 -0.004141596 -0.001258537 -0.005321898 0.005423810 -0.007733141 0.001893842 0.001358472 -0.001249322 0.003537111 0.000722149 0.000387364 0.003897309 0.000804602 -0.001705360 -0.003826711 -0.000823814 0.002487377 0.001300337 -0.000004185 -0.001661433 -0.000681058 0.007664927 -0.000135863 0.000074535 0.007346753 0.000764216 -0.001922841 0.004145625 -0.002620131 -0.001494171 0.001433674 0.003594698 -0.001182997 -0.002863218 -0.008352056 0.001121531 -0.003845666 0.001406619 0.000827368 -0.000257600 -0.001032270 0.000137518 0.024315635 0.006967610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -911.897813163067 -911.897841012478 -0.000027849411 -911.897840795063 0.000000217415 -911.897841181849 -0.000000386786 -911.897841196980 -0.000000015132 -911.897841202477 -0.000000005497 -911.897841202579 -0.000000000102 -911.897841202597 -0.000000000018 -911.897841202621 -0.000000000024 -911.897841203 9 8.986484129192e+02 -4.990349143609e+03 1.745090920452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 198687 IEndB= 198687 NGot= 402653184 MDV= 402530430 LenX= 402530430 LenY= 402470940 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 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 -18.822254 -18.820636 -18.791185 -13.982534 -10.027017 -9.984307 -9.980921 -9.970592 -9.966416 -9.935574 -9.932456 -9.929744 -9.926697 -9.919426 -9.909406 -9.909334 -9.907353 -9.905029 -9.902335 -9.897984 -1.039624 -0.968021 -0.956128 -0.829793 -0.807871 -0.776776 -0.758051 -0.720593 -0.701076 -0.690597 -0.678209 -0.654602 -0.628751 -0.598675 -0.577328 -0.565958 -0.556191 -0.551528 -0.526436 -0.491811 -0.481150 -0.473371 -0.470674 -0.454479 -0.438175 -0.429843 -0.422211 -0.413974 -0.403557 -0.402829 -0.387687 -0.386994 -0.376590 -0.369119 -0.366371 -0.355974 -0.349065 -0.337764 -0.333685 -0.329861 -0.323904 -0.322683 -0.319718 -0.311401 -0.305009 -0.299598 -0.290221 -0.279383 -0.260231 -0.257595 -0.230032 -0.227375 -0.194618 -0.191604 -0.171339 -0.055765 -0.053504 -0.044866 -0.039204 -0.024236 0.018982 0.030646 0.034465 0.036800 0.039808 0.051330 0.069734 0.080381 0.086511 0.095793 0.097295 0.103067 0.106883 0.115299 0.122037 0.133653 0.137587 0.143520 0.148664 0.155633 0.160605 0.163468 0.169447 0.171770 0.178344 0.182142 0.186453 0.189273 0.191124 0.198241 0.202531 0.226242 0.228117 0.232659 0.235925 0.237526 0.248415 0.263247 0.269585 0.277046 0.284098 0.287984 0.301217 0.302482 0.307141 0.318324 0.321279 0.322606 0.325916 0.331658 0.336863 0.342602 0.345300 0.353294 0.363548 0.370763 0.371270 0.373478 0.377920 0.387611 0.391017 0.396735 0.401708 0.409079 0.413501 0.416901 0.419138 0.426015 0.427924 0.429284 0.437633 0.446314 0.457397 0.459259 0.463193 0.474997 0.485985 0.498980 0.506408 0.516321 0.519201 0.544291 0.556435 0.585969 0.590004 0.604807 0.621721 0.626043 0.651399 0.679437 0.682473 0.692470 0.707599 0.712603 0.715590 0.727900 0.748615 0.757443 0.767349 0.772206 0.796338 0.799507 0.816109 0.829140 0.834893 0.858208 0.870892 0.891496 0.913284 0.924016 0.942621 0.947005 0.958921 0.966420 0.976937 0.999146 1.015576 1.026980 1.036432 1.045190 1.053488 1.061170 1.071124 1.087348 1.109000 1.131122 1.144405 1.158331 1.161216 1.166005 1.178833 1.208179 1.294843 1.298655 1.341311 1.368906 1.379391 1.458953 1.559866 1.716449 1.725658 1.745171 7.973992 22.271094 22.316175 22.446547 22.496897 22.516383 22.554408 22.572447 22.575679 22.622842 22.640331 22.656084 22.673652 22.677939 22.697568 22.772117 22.779116 31.514108 41.515608 41.519275 41.534510 29.116394 29.116390 29.117029 22.048881 15.959597 15.953820 15.953642 15.957024 15.957521 15.955244 15.954159 15.957578 15.954125 15.958912 15.954953 15.955639 15.955122 15.955134 15.954746 15.956508 2.305635 2.581941 2.815112 1.639978 1.532679 1.530836 0.954401 1.576352 1.647169 1.542460 1.601701 1.672915 1.772505 1.780531 1.518553 1.567177 1.606325 1.582677 1.530595 1.444049 1.377126 1.234020 1.763162 1.392921 1.204020 1.388772 1.374163 1.250249 1.470008 1.302513 1.355766 1.344921 1.217607 1.253069 1.293763 1.266113 1.401298 1.560875 2.168291 1.713539 1.431554 1.555879 2.170391 1.326460 1.416023 1.524578 1.500887 1.516007 0.797802 1.174944 1.395480 1.132950 1.835411 1.684052 1.633587 1.489929 1.550528 1.731231 1.367678 1.647308 2.096399 0.956919 1.059674 1.501008 0.495421 1.356974 1.702027 1.670837 1.489383 1.511393 1.507324 1.218026 1.133048 1.228772 1.257209 1.322314 1.510515 1.592355 1.311198 1.395387 1.264401 1.359521 1.520739 1.504705 2.240546 1.502790 1.456710 1.460316 1.212510 1.482536 1.562070 1.120354 1.128206 1.248674 1.505204 1.656080 1.472377 1.477130 1.694273 1.527278 1.349636 1.263745 1.295319 1.315819 1.399574 1.559741 1.695460 1.381051 1.619255 1.519405 1.730700 1.746509 1.863822 1.838480 2.134429 1.849902 1.559637 1.948778 1.783523 1.961803 2.023520 2.358970 1.886151 1.777669 1.592154 1.583019 1.932849 1.661585 1.937589 1.713375 2.347218 1.794063 1.653559 1.652937 2.187400 1.571369 1.797385 2.101633 2.015505 1.849448 1.756181 2.280440 2.570416 2.681827 2.242081 3.543604 2.398191 3.073207 2.175521 1.996332 2.303407 2.234258 2.383193 2.178092 2.273532 2.174283 2.552668 2.318135 2.345943 2.349817 2.555305 2.521674 2.579400 2.405504 2.693251 2.875121 2.831987 2.924652 2.829447 2.882283 2.983477 2.850633 2.706316 2.985406 2.937570 3.012144 2.837145 2.923130 2.933617 2.719470 2.962878 2.759771 2.616728 2.939741 2.914179 2.864100 2.617152 2.749079 2.793231 2.708337 2.574998 2.692694 2.735947 2.936795 2.702262 2.874561 2.764691 2.962523 3.556534 5.073685 5.342786 5.529398 3.504092 57.404931 57.406607 57.393204 57.404961 57.409691 57.403443 57.402328 57.405647 57.401454 57.397895 57.392678 57.382682 57.395400 57.396730 57.383370 57.382950 80.072756 105.845158 105.845682 105.838271 8.986484129192D+02 PT19620.500S 2018-04-12T08:29:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Br O O O N 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 0.007252 -0.247427 -0.244260 -0.430286 -0.316664 -0.358338 -0.545494 -0.612572 0.671737 0.513852 -0.569885 0.195639 0.173270 -0.442536 -0.299358 -0.216933 -0.368166 -0.387561 -0.422710 -0.367662 0.297309 0.215527 0.228048 0.225513 0.234893 0.213241 0.226219 0.286264 0.276620 0.274146 0.242600 0.242537 0.229956 0.242907 0.226387 0.254189 0.351746 0.00000 -9.98431 -9.98092 -9.97059 -9.96642 -9.93557 -9.93246 -9.92974 -9.92670 -9.91943 -9.90941 -9.90933 -9.90735 -9.90503 -9.90233 -9.89798 -1.03962 -0.96802 -0.95613 -0.82979 -0.80787 -0.77678 -0.75805 -0.72059 -0.70108 -0.69060 -0.67821 -0.65460 -0.62875 -0.59867 -0.57733 -0.56596 -0.55619 -0.55153 -0.52644 -0.49181 -0.48115 -0.47337 -0.47067 -0.45448 -0.43817 -0.42984 -0.42221 -0.41397 -0.40356 -0.40283 -0.38769 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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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 1.21390 0.78769 1.28299 1.02526 1.35233 0.46684 0.25955 0.55456 0.02638 0.01820 0.02363 1.13242 0.85925 0.95451 0.91025 0.99277 1.12697 1.28480 0.20252 0.36639 0.43226 1.13242 0.85924 0.95495 0.90961 1.06929 1.02734 1.30706 0.30418 0.24203 0.45335 1.13231 0.85944 0.94864 0.89923 1.02378 1.12710 1.30207 0.28361 0.33938 0.52059 1.15941 0.83093 0.83788 0.76640 0.90332 1.16199 0.96420 0.11100 0.35531 0.19185 1.17437 0.81423 0.73427 0.61991 0.78549 0.94137 0.89113 0.02746 0.25535 0.10964 1.17429 0.81416 0.72695 0.70905 0.83747 0.96219 0.84692 0.05534 0.28335 0.11474 1.17425 0.81415 0.72072 0.69930 0.86371 0.93784 0.87711 0.10555 0.25127 0.13914 1.17437 0.81395 0.75240 0.38793 0.90305 0.88550 0.79825 -0.10522 -0.38342 0.16842 1.17438 0.81402 0.75249 0.39731 0.89347 0.90835 0.78280 -0.13761 -0.27235 0.18257 1.17432 0.81405 0.74730 0.55862 0.89265 0.93857 0.80375 0.13630 0.19889 0.23154 1.17437 0.81394 0.77167 0.30514 0.91032 0.79768 0.85925 -0.04079 0.02007 0.19512 1.17437 0.81394 0.77192 0.32357 0.75371 0.96463 0.84688 0.01543 -0.04524 0.19372 1.17451 0.81389 0.73647 0.76223 0.88262 0.79090 0.84769 0.13128 -0.01075 0.28372 1.17430 0.81410 0.74771 0.52645 0.89128 0.93526 0.81683 0.05000 0.12373 0.21435 1.17463 0.81398 0.77794 0.62090 0.83001 0.67894 0.98194 0.08682 0.05449 0.18354 1.17440 0.81404 0.75205 0.54847 0.90518 0.93248 0.77050 0.08475 0.15800 0.24430 1.17441 0.81405 0.75242 0.55050 0.91097 0.92985 0.76644 0.10287 0.14238 0.24775 1.17433 0.81415 0.74408 0.53182 0.91428 0.90567 0.81359 0.12938 0.08776 0.27256 1.17434 0.81413 0.74948 0.53761 0.91351 0.92188 0.79271 0.07479 0.12789 0.24097 1.17448 0.81406 0.77565 0.32394 0.75649 0.96196 0.80479 -0.00381 -0.07411 0.18880 0.51282 0.28902 0.51573 0.26350 0.50947 0.27721 0.51609 0.26058 0.51297 0.28757 0.51119 0.25991 0.50411 0.23008 0.50950 0.22011 0.50757 0.21793 0.51391 0.24934 0.51428 0.24141 0.51610 0.25204 0.51599 0.24771 0.51355 0.26976 0.51148 0.23976 0.48538 0.16277 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 Br O O O N 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 -0.011337 -0.262133 -0.259470 -0.436166 -0.282288 -0.353222 -0.524474 -0.583044 0.604776 0.504569 -0.496004 0.193233 0.187037 -0.412558 -0.294000 -0.203182 -0.384164 -0.391622 -0.387597 -0.347293 0.277753 0.198167 0.220761 0.213326 0.223339 0.199461 0.228906 0.265801 0.270397 0.274502 0.236754 0.244311 0.231868 0.236304 0.216681 0.248755 0.351856 0.00000 3.39521252e-01 -2.26246223e-01 -1.53628845e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8630 -0.5751 -0.3905 1.1081 -117.0845 -128.4959 -135.2517 22.1866 -7.5018 0.3432 9.8596 -1.5519 -8.3077 22.1866 -7.5018 0.3432 38.3186 88.7386 -33.5105 -45.7930 -32.8564 -27.3103 5.4982 36.1118 -15.7422 -0.5016 -14167.2369 -1755.1391 -450.2037 1718.5353 -567.1773 106.3287 146.4360 -233.7791 145.3653 -2699.2478 -2793.4789 -381.2148 -80.4167 -85.4311 87.5236 0 -911.8978412 3.638E-9 6.775E-6 7.3303396,-1.1538023,-6.1765373,16.4952211,-5.5773942,0.255128 C01 [X(C16H16Br1N1O3)] 0.3395213 -0.2262462 -0.1536288 @ -0.000003918 -0.000000517 0.000012978 0.000010166 0.000010817 -0.000010557 0.000009926 0.000001071 -0.000006163 0.000004125 0.000004750 0.000013008 0.000019863 -0.000019390 0.000008977 -0.000000334 0.000017640 -0.000003132 -0.000011741 0.000004924 -0.000009915 0.000004930 -0.000003245 0.000002341 -0.000000451 0.000002274 0.000004497 -0.000004796 0.000001240 -0.000005125 0.000000673 0.000000843 -0.000007430 -0.000012973 -0.000008826 0.000007599 -0.000006019 -0.000001009 0.000006173 0.000010009 0.000007367 0.000005816 -0.000005162 -0.000003184 0.000010791 0.000006147 0.000001483 0.000008185 -0.000002453 -0.000001464 -0.000001521 -0.000001523 -0.000004349 -0.000002531 -0.000000878 0.000000583 0.000008984 0.000006192 -0.000001291 -0.000012203 -0.000001718 -0.000002942 -0.000012232 -0.000000025 -0.000000829 0.000003491 -0.000002782 0.000000867 -0.000004233 -0.000002134 0.000012605 -0.000000261 -0.000000341 0.000006093 0.000006345 0.000000596 -0.000010613 0.000005391 -0.000000177 -0.000005988 -0.000002377 -0.000001348 0.000005654 0.000002329 -0.000002766 0.000001438 -0.000006189 -0.000002608 -0.000000358 0.000011279 -0.000001208 -0.000008878 -0.000004540 -0.000004238 -0.000001342 -0.000001745 0.000000168 -0.000002104 0.000005230 -0.000000233 -0.000002838 -0.000009718 0.000001221 0.000000686 0.000003103 -0.000000338 0.000000208 -0.000012288 -0.000003853 -0.000001375 -0.000014357 334.0800999999998 AuxInfo=1/0/N:17,18,19,20,8,6,11,15,7,16,10,9,21,14,12,13,1,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37BrOOONCCCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s2s11;s3s12;s1s9;s13s14;s2s3;s10;s10;s17;s18;s4s19s20;s6;s6;s7;s7;s8;s8;s5;s11;s15;s16;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000290548 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H16BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.0800999999998 0 1 AuxInfo=1/0/N:17,18,19,20,8,6,11,15,7,16,10,9,21,14,12,13,1,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37BrOOONCCCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s2s11;s3s12;s1s9;s13s14;s2s3;s10;s10;s17;s18;s4s19s20;s6;s6;s7;s7;s8;s8;s5;s11;s15;s16;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30120.inp" -scrdir="/scratch/" chk=000290548-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290548 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 79 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 (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| 0.000254 0.000054 0.104890 0.028288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.124317e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1434.7119899943 243 563 243 75 75 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 37 37 37 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 0 334.0800999999998 AuxInfo=1/0/N:17,18,19,20,8,6,11,15,7,16,10,9,21,14,12,13,1,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37BrOOONCCCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s2s11;s3s12;s1s9;s13s14;s2s3;s10;s10;s17;s18;s4s19s20;s6;s6;s7;s7;s8;s8;s5;s11;s15;s16;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.135729 0.000000 5.413736 2.400796 0.000000 10.642252 13.309464 14.344324 0.000000 3.835956 5.678624 6.413667 7.935862 0.000000 4.745307 7.047943 7.876625 6.489095 1.479638 0.000000 3.281589 5.057700 5.736983 8.859789 1.486623 2.482718 0.000000 5.720881 7.888979 8.719906 5.774482 2.490809 1.549096 3.844234 0.000000 2.957166 3.783942 4.221041 10.290391 2.477692 3.818413 1.519410 4.964789 0.000000 6.892783 9.290685 10.193920 4.254538 3.845499 2.547034 5.028272 1.520759 6.305845 0.000000 4.281894 2.524215 3.643261 10.995352 3.287232 4.627668 2.535685 5.651809 1.429475 7.010340 0.000000 4.737210 1.417396 2.323692 12.321654 4.506254 5.918170 3.808567 6.842645 2.426525 8.260900 1.392437 0.000000 4.190576 2.321328 1.415058 12.988627 5.055007 6.505703 4.340005 7.413846 2.820897 8.867132 2.449817 1.411348 0.000000 1.974426 4.166808 3.749527 11.104794 3.381747 4.693859 2.585151 5.739857 1.417283 7.099521 2.441349 2.763622 2.389136 0.000000 2.892510 3.644252 2.521252 12.459861 4.634445 6.022303 3.905771 6.963750 2.502405 8.382029 2.879380 2.451572 1.394755 1.421303 0.000000 6.488293 1.486931 1.490229 14.501950 6.704935 8.143321 6.105662 8.928124 4.677168 10.386456 3.671767 2.305936 2.304200 4.631611 3.671653 0.000000 7.093952 10.320588 10.999246 3.753392 4.688251 3.373256 5.762823 2.559781 7.064118 1.417210 7.957943 9.189810 9.643812 7.667739 8.983109 11.343300 0.000000 8.059986 9.761260 10.940716 3.699873 4.687651 3.412741 5.784496 2.558830 7.083261 1.420303 7.583281 8.868298 9.645631 8.051928 9.316444 10.964156 2.430997 0.000000 8.367471 11.615062 12.364983 2.480478 6.004415 4.612393 6.996245 3.863666 8.362299 2.467708 9.236431 10.505380 10.999374 8.999424 10.339304 12.683785 1.412615 2.818147 0.000000 9.205693 11.113765 12.309678 2.404358 6.001899 4.640034 7.012045 3.861980 8.376161 2.469938 8.910159 10.220083 10.998267 9.329356 10.630155 12.339993 2.822298 1.409320 2.452833 0.000000 9.338295 11.971556 12.965064 1.408463 6.559691 5.129342 7.541595 4.367583 8.944353 2.847349 9.657660 10.967465 11.614680 9.750210 11.090746 13.137422 2.442606 2.437253 1.415365 1.413547 0.000000 4.461212 7.704811 8.310651 6.325154 2.175884 1.119464 2.776936 2.187911 4.173078 2.772127 5.209788 6.477057 6.905801 4.834428 6.229930 8.734924 3.125281 3.804237 4.301490 4.820478 5.020772 0.000000 5.488436 7.104866 8.211961 6.319882 2.108031 1.107961 2.724025 2.181196 4.132954 2.781347 4.723617 6.089777 6.861666 5.219618 6.532813 8.331924 3.765766 3.195391 4.796207 4.357100 5.035361 1.785438 0.000000 2.807963 5.864703 6.249380 8.798262 2.172886 2.746626 1.115989 4.191472 2.165780 5.201112 3.401105 4.550786 4.844963 2.750021 4.147502 6.805462 5.684697 6.071593 6.858756 7.183444 7.526206 2.569491 3.067801 0.000000 4.288076 5.081476 6.144199 8.769295 2.103817 2.735729 1.106807 4.148922 2.155034 5.171045 2.650909 4.017778 4.814025 3.424843 4.623145 6.303012 6.029417 5.676683 7.151332 6.851668 7.508324 3.138043 2.508220 1.785205 0.000000 5.343604 8.045574 8.597100 6.268854 2.729482 2.173420 4.121322 1.108989 5.055717 2.169062 5.867598 6.935225 7.316002 5.579049 6.740061 8.936679 2.724355 3.412283 4.113254 4.600939 4.875399 2.533022 3.088489 4.378797 4.676615 0.000000 6.226024 7.482862 8.511189 6.252079 2.679404 2.162091 4.083375 1.105566 5.025282 2.176117 5.446373 6.583141 7.282292 5.919025 7.026711 8.554269 3.432078 2.711990 4.617560 4.104626 4.879833 3.088143 2.510652 4.681616 4.274652 1.780085 0.000000 3.357309 5.826943 6.226066 8.288675 1.031295 2.089333 2.087461 2.674727 2.639344 4.113033 3.584461 4.595043 4.895287 3.137823 4.315187 6.666320 4.788665 5.145937 6.176306 6.457703 6.891758 2.552661 2.981489 2.562330 2.970793 2.475399 2.923802 0.000000 5.145286 2.841922 4.497254 10.591104 3.328257 4.483896 2.726818 5.472889 2.188717 6.739960 1.092827 2.174276 3.445978 3.435575 3.972149 4.218971 7.812742 7.119297 9.023551 8.422292 9.289307 5.201639 4.350192 3.715295 2.439416 5.876353 5.143577 3.868365 0.000000 2.985853 4.498535 2.841415 13.137323 5.463844 6.798923 4.788141 7.687610 3.491472 9.087936 3.970541 3.447935 2.177929 2.203806 1.091162 4.221536 9.571108 10.110736 10.927426 11.404624 11.772798 6.896333 7.397426 4.864135 5.579892 7.343853 7.821870 5.014157 5.063310 0.000000 6.981445 2.123548 2.123940 14.690479 6.992439 8.435333 6.612323 9.046087 5.221794 10.527403 4.222255 2.941769 2.939118 5.175325 4.218744 1.105956 11.514134 11.094735 12.870393 12.490415 13.314496 9.100877 8.678005 7.386450 6.865602 8.996678 8.582886 6.868969 4.703974 4.704474 0.000000 7.266607 2.119392 2.120097 15.372665 7.609688 9.021597 6.885704 9.882373 5.476083 11.314735 4.436898 3.114732 3.112149 5.432605 4.436657 1.100568 12.281121 11.848464 13.601883 13.206142 14.025003 9.587946 9.136567 7.535981 6.984851 9.939746 9.514734 7.636563 4.901036 4.901277 1.842488 0.000000 6.432050 10.219246 10.660131 4.644308 4.574379 3.436771 5.607051 2.766174 6.817918 2.177461 7.846336 9.010068 9.307945 7.230082 8.521750 11.137148 1.097021 3.428934 2.169866 3.919272 3.432847 2.983531 4.086788 5.407863 6.056348 2.533633 3.763981 4.475553 7.853105 9.007657 11.313693 12.092504 0.000000 8.212510 9.181737 10.547911 4.569208 4.568943 3.501530 5.642576 2.760678 6.849054 2.178623 7.149033 8.411014 9.307129 7.936685 9.134283 10.433162 3.427402 1.096945 3.915059 2.166247 3.427497 4.156010 3.096288 6.108856 5.409519 3.732500 2.499331 5.130790 6.567316 10.000937 10.534996 11.291527 4.339358 0.000000 8.731523 12.434120 13.040773 2.746184 6.768610 5.414136 7.698501 4.740211 9.049700 3.459052 10.020852 11.268538 11.667138 9.567813 10.907813 13.452271 2.181503 3.916336 1.098207 3.449635 2.186819 4.936097 5.682409 7.436284 7.925336 4.820436 5.571025 6.852287 9.883498 11.416603 13.654851 14.375103 2.498133 5.013245 0.000000 10.128645 11.611630 12.965095 2.597078 6.778366 5.467171 7.737541 4.748451 9.087443 3.467375 9.499301 10.810674 11.682016 10.126983 11.408051 12.891226 3.916209 2.191004 3.436208 1.094066 2.166349 5.731916 5.028126 7.972904 7.455081 5.556860 4.820064 7.311000 8.910103 12.230925 13.032928 13.723745 5.013120 2.516557 4.342878 0.000000 10.792090 13.871735 14.776472 0.989274 8.368957 6.919919 9.269888 6.228598 10.702058 4.725560 11.504624 12.821382 13.404747 11.420627 12.785750 15.021306 3.941586 4.419995 2.541102 3.244488 1.987149 6.618729 6.854687 9.108296 9.256977 6.595349 6.819953 8.646865 11.174101 13.401129 15.224005 15.904286 4.660540 5.374394 2.384312 3.568645 0.000000 C16H16BrNO3 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 0 334.0800999999998 AuxInfo=1/0/N:17,18,19,20,8,6,11,15,7,16,10,9,21,14,12,13,1,5,4,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:37BrOOONCCCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s2s11;s3s12;s1s9;s13s14;s2s3;s10;s10;s17;s18;s4s19s20;s6;s6;s7;s7;s8;s8;s5;s11;s15;s16;s16;s17;s18;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4822795 0.0778535 0.0684804 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= 12403 NPrTT= 62955 LenC2= 9735 LenP2D= 30890. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 4.61D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 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= 227 227 227 227 227 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -911.609790046619 -911.673893610406 -0.064103563786 -911.858791620057 -0.184898009651 -911.866966819043 -0.008175198986 -911.895972468462 -0.029005649419 -911.897701024556 -0.001728556094 -911.897770006108 -0.000068981552 -911.897794509678 -0.000024503570 -911.897796247522 -0.000001737844 -911.897796426838 -0.000000179316 -911.897796449640 -0.000000022802 -911.897796452039 -0.000000002399 -911.897796452319 -0.000000000280 -911.897796452304 0.000000000015 -911.897796452340 -0.000000000036 -911.897796452 15 8.986485294934e+02 -4.990349452352e+03 1.745091136412e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 199087 IEndB= 199087 NGot= 402653184 MDV= 402530030 LenX= 402530030 LenY= 402470540 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652567 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 112 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 5.02D+02 9.75D+00. AX will form 112 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.74D+02 1.97D+00. 111 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 7.57D-01 1.07D-01. 111 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 6.73D-04 2.38D-03. 85 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 7.60D-08 2.94D-05. 8 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 7.09D-12 2.03D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 2.09D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 540 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.840 32.712 218.604 28.561 -10.641 112.183 473.185 52.113 446.343 75.213 -38.422 188.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3455.800S 2018-04-12T08:43:58.000+02:00 -18.82225 -18.82064 -18.79118 -13.98254 -10.02702 -9.98431 -9.98093 -9.97059 -9.96641 -9.93557 -9.93246 -9.92974 -9.92671 -9.91942 -9.90940 -9.90932 -9.90735 -9.90502 -9.90233 -9.89798 -1.03962 -0.96802 -0.95613 -0.82979 -0.80788 -0.77677 -0.75805 -0.72059 -0.70107 -0.69060 -0.67820 -0.65460 -0.62875 -0.59867 -0.57733 -0.56595 -0.55619 -0.55153 -0.52643 -0.49181 -0.48115 -0.47337 -0.47068 -0.45448 -0.43817 -0.42984 -0.42221 -0.41397 -0.40356 -0.40283 -0.38768 -0.38699 -0.37659 -0.36912 -0.36637 -0.35597 -0.34906 -0.33776 -0.33369 -0.32986 -0.32390 -0.32268 -0.31972 -0.31140 -0.30501 -0.29960 -0.29022 -0.27938 -0.26022 -0.25759 -0.23004 -0.22737 -0.19462 -0.19159 -0.17134 -0.05577 -0.05351 -0.04487 -0.03920 -0.02423 0.01898 0.03060 0.03443 0.03681 0.03981 0.05131 0.06973 0.08038 0.08651 0.09580 0.09730 0.10305 0.10688 0.11530 0.12204 0.13365 0.13759 0.14352 0.14866 0.15563 0.16061 0.16347 0.16945 0.17178 0.17834 0.18214 0.18645 0.18927 0.19112 0.19824 0.20253 0.22629 0.22818 0.23267 0.23593 0.23755 0.24842 0.26323 0.26958 0.27705 0.28417 0.28801 0.30122 0.30248 0.30713 0.31835 0.32128 0.32259 0.32589 0.33168 0.33687 0.34259 0.34529 0.35330 0.36354 0.37075 0.37128 0.37349 0.37792 0.38764 0.39102 0.39674 0.40172 0.40910 0.41348 0.41692 0.41915 0.42598 0.42793 0.42927 0.43765 0.44631 0.45741 0.45925 0.46319 0.47500 0.48600 0.49898 0.50646 0.51631 0.51923 0.54431 0.55645 0.58597 0.59001 0.60481 0.62171 0.62604 0.65140 0.67944 0.68247 0.69247 0.70762 0.71262 0.71561 0.72792 0.74862 0.75747 0.76738 0.77224 0.79635 0.79952 0.81608 0.82913 0.83489 0.85822 0.87091 0.89150 0.91330 0.92401 0.94262 0.94700 0.95892 0.96642 0.97695 0.99914 1.01561 1.02698 1.03644 1.04519 1.05349 1.06119 1.07113 1.08736 1.10901 1.13112 1.14440 1.15833 1.16122 1.16604 1.17883 1.20819 1.29485 1.29867 1.34131 1.36893 1.37940 1.45897 1.55989 1.71646 1.72568 1.74516 7.97402 22.27109 22.31618 22.44654 22.49690 22.51639 22.55440 22.57246 22.57569 22.62284 22.64034 22.65608 22.67366 22.67794 22.69758 22.77211 22.77913 31.51410 41.51561 41.51928 41.53451 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 Br O O O N 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 -0.011349 -0.262198 -0.259517 -0.436157 -0.282245 -0.353264 -0.524550 -0.582972 0.605062 0.504819 -0.496149 0.193214 0.187068 -0.412621 -0.294095 -0.203068 -0.384333 -0.391594 -0.387576 -0.347334 0.277732 0.198176 0.220747 0.213332 0.223350 0.199422 0.228870 0.265797 0.270448 0.274525 0.236754 0.244280 0.231885 0.236267 0.216665 0.248757 0.351850 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 Br O O O N C C C C C C C C C C C C C C C C -0.011349 -0.262198 -0.259517 -0.084306 -0.016449 0.065659 -0.087868 -0.154680 0.605062 0.504819 -0.225701 0.193214 0.187068 -0.412621 -0.019570 0.277966 -0.152447 -0.155327 -0.170911 -0.098577 0.277732 0.00000 -3.45511205e-01 1.74769985e-01 -2.00884934e-01 2.97839588e+02 3.27117548e+01 2.18603977e+02 2.85614122e+01 -1.06412087e+01 1.12182633e+02 -14.6918 -4.0797 -3.3764 0.0003 0.0006 0.0008 3.7030 10.1435 20.0561 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.7819 10.0159 20.0213 29.5211 53.6295 74.9452 90.6709 96.7868 121.5245 139.2426 155.6272 193.2407 244.3442 249.3259 275.1174 301.1864 304.3226 314.9181 351.5063 375.3105 391.1839 403.7084 410.8098 435.3338 466.0288 499.3156 531.9963 549.1294 629.4793 636.8482 662.0079 678.4966 680.0818 706.6964 717.5630 754.1326 762.0353 791.4490 799.1332 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