Gaussian 09 GINC-KIMIK2032 CBGUSER 000030133 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:17,13,14,16,19,9,11,6,7,10,8,4,18,5,12,15,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:34OONCC3CC3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s7;s6;s3s9;s8s10;s7;s8;s1s12;s10;s13s14;s2s15;s16s18;s4;s6;s6;s3;s9;s9;s11;s11;s13;s14;s16;s17;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2269.inp" -scrdir="/scratch/" chk=000030133.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000030133 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 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 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 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 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 18 19 15 33 18 34 4 11 23 5 6 20 7 8 10 21 22 9 13 12 14 11 24 25 12 16 26 27 15 17 28 17 29 18 19 30 31 19 32 1.3666 0.9729 1.3639 0.9726 1.4707 1.4622 1.0201 1.5202 1.5364 1.0996 1.4092 1.4164 1.5123 1.0976 1.0986 1.5077 1.3967 1.4834 1.4052 1.5286 1.0976 1.0965 1.4153 1.4029 1.0956 1.0973 1.406 1.391 1.0868 1.3972 1.0838 1.3981 1.3913 1.0869 1.0865 1.3903 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 18 4 4 11 3 3 3 5 5 6 4 4 7 4 4 4 10 10 21 5 5 9 5 5 12 7 7 7 11 11 24 6 6 12 3 3 3 9 9 26 8 8 10 7 7 17 8 8 17 1 1 12 10 10 19 13 13 14 2 2 15 16 16 18 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 33 34 11 23 23 5 6 20 6 20 20 7 8 8 10 21 22 21 22 22 9 13 13 12 14 14 11 24 25 24 25 25 12 16 16 9 26 27 26 27 27 10 15 15 17 28 28 17 29 29 12 18 18 19 30 30 14 31 31 15 19 19 18 32 32 109.2641 109.1059 110.1817 109.8063 109.6011 113.1205 108.8106 108.516 110.3579 107.3284 108.5942 119.6684 119.1708 121.0884 110.8713 109.3117 111.2137 110.0373 107.8187 107.5211 120.5689 119.5437 119.7961 119.2776 117.6663 123.0439 113.0453 107.9603 109.7966 109.3798 108.8039 107.7179 119.5861 119.623 120.7504 110.3133 109.474 110.0877 109.5566 110.7436 106.5882 119.206 123.1519 117.6409 120.075 120.4738 119.4488 121.2694 122.8564 115.7796 122.9596 115.6267 121.2642 120.2989 120.4182 119.2824 120.3457 119.8405 119.8038 120.7565 118.9673 120.2736 119.7455 119.3004 120.9534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 D97 D98 D99 D100 D101 D102 D103 D104 33 33 34 34 11 11 11 23 23 23 4 4 4 23 23 23 3 3 6 6 20 20 3 3 3 5 5 5 20 20 20 4 4 8 8 4 4 7 7 4 4 21 21 22 22 5 5 5 13 13 13 5 5 9 9 5 5 14 14 5 5 12 12 7 7 7 24 24 24 25 25 25 6 6 16 16 6 6 12 12 8 8 10 10 7 7 28 28 8 8 29 29 1 1 12 12 10 10 30 30 2 2 15 15 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 15 15 18 18 4 4 4 4 4 4 11 11 11 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 13 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 12 18 15 19 5 6 20 5 6 20 9 26 27 9 26 27 7 8 7 8 7 8 10 21 22 10 21 22 10 21 22 9 13 9 13 12 14 12 14 12 16 12 16 12 16 11 24 25 11 24 25 17 28 17 28 10 15 10 15 17 29 17 29 3 26 27 3 26 27 3 26 27 8 15 8 15 19 30 19 30 1 18 1 18 14 31 14 31 13 31 13 31 2 19 2 19 18 32 18 32 16 32 16 32 -178.8027 -3.2026 -179.7852 -0.3588 53.1923 176.2201 -65.7894 -67.6225 55.4054 173.3958 -65.8224 173.5477 56.692 55.1152 -65.5147 177.6297 -22.9836 160.0763 -145.1506 37.9093 96.6819 -80.2582 -177.0551 61.4671 -57.1016 -52.3846 -173.8624 67.5689 65.0039 -56.4739 -175.0426 5.3675 -178.1122 -177.7525 -1.2322 -3.1726 178.062 179.9321 1.1668 35.7524 -146.5429 156.8029 -25.4924 -86.2076 91.4971 -17.0166 104.1132 -138.7127 166.4719 -72.3983 44.7758 0.782 -178.646 177.3295 -2.0985 -16.9536 162.6291 161.7419 -18.6754 -0.6815 175.6294 -179.3967 -3.0859 46.6708 167.2513 -75.4578 -73.6519 46.9285 164.2195 168.9239 -70.4957 46.7953 -0.7444 179.65 -178.4227 1.9717 -179.2218 1.0445 -1.5443 178.7219 -5.4203 179.2213 174.1686 -1.1899 -0.3057 -179.15 179.1282 0.2839 0.2639 179.1087 -176.2948 2.55 3.6991 -175.7198 179.3804 -0.0386 0.2659 -179.4452 -179.9974 0.2916 -178.9082 0.798 0.5211 -179.7727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9500 LenP2D= 31664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.94D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00477 0.00687 0.01044 0.01220 0.01294 0.01421 0.01522 0.01690 0.01718 0.01901 0.02006 0.02056 0.02088 0.02112 0.02127 0.02146 0.02157 0.02175 0.02184 0.02210 0.02216 0.02248 0.02840 0.03202 0.03811 0.04116 0.04479 0.05318 0.05482 0.05821 0.06069 0.06361 0.08137 0.09003 0.09369 0.09446 0.09600 0.09969 0.12285 0.14658 0.15858 0.16000 0.16004 0.16009 0.16061 0.16992 0.17425 0.18510 0.19664 0.21480 0.21868 0.22190 0.23305 0.23876 0.24486 0.24771 0.24903 0.25734 0.27187 0.27326 0.29219 0.29990 0.30648 0.30964 0.32999 0.33742 0.33826 0.33946 0.33970 0.34065 0.34092 0.34312 0.34753 0.35163 0.35183 0.35214 0.35280 0.35629 0.37193 0.37682 0.40217 0.41016 0.42683 0.43602 0.44164 0.44925 0.45317 0.45534 0.46001 0.46634 0.48372 0.50351 0.52559 0.52967 0.54261 0.55252 RFO step: Lambda=-1.18369005D-06. 1 2 3 0.00138059 0.00000182 0.00000000 0.00000170 0.00000038 0.00000038 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 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 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 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.65123 1.88243 2.68380 1.86294 2.80399 2.80579 1.95244 2.90492 2.90560 2.10126 2.68107 2.70872 2.86978 2.08662 2.10318 2.88939 2.67906 2.81860 2.68653 2.92719 2.09849 2.09411 2.71539 2.66240 2.08843 2.09191 2.68629 2.66298 2.07395 2.66494 2.06096 2.68495 2.67427 2.06926 2.07070 2.64782 2.07214 1.87932 1.95504 1.94455 1.92307 1.93255 1.99573 1.92693 1.86540 1.90553 1.88402 1.88221 2.10089 2.07608 2.10613 1.93149 1.91077 1.89274 1.93550 1.91898 1.87296 2.11706 2.08111 2.08492 2.07205 2.07298 2.13796 1.95960 1.90359 1.91520 1.90261 1.92702 1.85254 2.07064 2.09789 2.11463 1.96134 1.90453 1.87218 1.93260 1.91823 1.87186 2.07789 2.16179 2.04351 2.10364 2.08186 2.09768 2.10230 2.08419 2.09666 2.13317 2.04158 2.10833 2.11525 2.08112 2.08681 2.10021 2.09548 2.08749 1.97383 2.18497 2.12435 2.06027 2.11012 2.11275 -3.08517 0.04110 -3.11731 0.01543 0.82062 2.97745 -1.26312 -1.33160 0.82524 2.86786 -1.08123 3.05134 1.02890 1.06557 -1.08504 -3.10748 -0.30161 2.85336 -2.46990 0.68507 1.77162 -1.35659 3.09941 0.96084 -1.07754 -0.97558 -3.11415 1.13065 1.06723 -1.07134 -3.10973 0.02602 -3.13072 -3.12919 -0.00275 -0.03104 3.13163 3.12397 0.00347 0.67057 -2.47943 2.79466 -0.35533 -1.41998 1.71321 -0.25945 1.85127 -2.40941 2.89732 -1.27515 0.74737 0.00015 3.14033 3.12688 -0.01613 -0.33808 2.80467 2.78160 -0.35884 -0.00161 -3.13386 -3.12128 0.02966 0.77984 2.91465 -1.30361 -1.33144 0.80337 2.86829 2.92315 -1.22523 0.83969 -0.00297 3.13755 -3.13607 0.00445 -3.13169 0.01148 0.00128 -3.13873 -0.02143 3.13606 3.12129 -0.00441 0.00169 3.14045 -3.13847 0.00029 -0.00094 -3.13971 3.13124 -0.00753 0.00522 -3.12787 3.13172 -0.00136 -0.00702 -3.13974 3.13298 0.00027 -3.12493 0.00777 0.00709 3.13979 -0.00005 -0.00014 -0.00027 0.00004 -0.00024 -0.00020 -0.00006 0.00014 0.00008 0.00003 0.00008 0.00002 0.00006 0.00003 -0.00002 0.00004 0.00003 0.00001 -0.00004 0.00017 0.00003 0.00004 0.00002 0.00006 0.00006 0.00004 0.00004 0.00011 0.00004 0.00009 0.00004 -0.00006 0.00003 0.00001 0.00003 0.00013 0.00009 0.00018 -0.00003 0.00006 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00006 -0.00002 0.00008 0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00007 -0.00005 0.00003 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00004 -0.00015 0.00011 -0.00001 0.00001 0.00000 0.00000 0.00008 -0.00008 -0.00007 0.00013 -0.00005 -0.00005 0.00006 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00005 -0.00002 0.00007 -0.00005 -0.00001 -0.00001 0.00000 0.00006 0.00008 0.00003 0.00003 0.00002 -0.00003 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 0.00002 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00048 -0.00039 -0.00022 -0.00010 -0.00052 -0.00041 -0.00031 0.00008 0.00040 -0.00013 0.00014 0.00007 0.00023 -0.00005 -0.00015 -0.00009 -0.00005 -0.00006 -0.00009 0.00007 -0.00013 0.00001 0.00018 -0.00008 0.00005 -0.00010 -0.00018 0.00003 -0.00002 0.00010 0.00000 -0.00006 0.00018 -0.00003 -0.00003 0.00013 0.00001 -0.00019 -0.00049 0.00037 0.00039 0.00027 -0.00011 0.00024 0.00046 -0.00028 0.00006 -0.00038 0.00017 -0.00021 0.00004 -0.00024 0.00005 0.00007 -0.00021 -0.00001 0.00037 -0.00022 -0.00003 0.00025 0.00012 -0.00005 -0.00007 -0.00001 -0.00002 0.00011 -0.00006 -0.00014 0.00012 -0.00027 0.00041 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0.00005 0.00027 0.00005 -0.00019 0.00007 -0.00002 0.00000 -0.00020 0.00059 0.00001 0.00009 0.00018 0.00003 0.00019 0.00006 -0.00004 0.00021 0.00008 0.00021 0.00007 -0.00026 0.00015 0.00000 0.00004 0.00021 0.00025 0.00134 -0.00058 0.00062 0.00123 0.00107 -0.00014 0.00034 0.00075 -0.00035 -0.00001 -0.00060 0.00017 -0.00027 0.00010 -0.00039 -0.00017 0.00013 -0.00052 0.00020 0.00081 -0.00034 -0.00010 0.00044 0.00004 -0.00002 -0.00001 -0.00028 0.00008 0.00018 -0.00028 0.00015 0.00018 -0.00029 0.00055 -0.00025 -0.00008 0.00042 0.00047 -0.00026 -0.00016 -0.00037 0.00002 -0.00059 0.00057 0.00000 0.00012 -0.00012 0.00004 0.00085 -0.00089 -0.00012 0.00042 -0.00031 -0.00035 0.00055 -0.00020 -0.00002 0.00000 0.00001 0.00031 -0.00017 -0.00014 0.00047 -0.00061 0.00014 0.00006 -0.00023 0.00448 0.00535 -0.00054 -0.00085 -0.00096 -0.00322 -0.00353 -0.00364 -0.00031 -0.00022 -0.00024 0.00248 0.00257 0.00254 0.00073 0.00043 0.00067 0.00036 0.00158 0.00127 -0.00100 0.00003 -0.00092 -0.00120 -0.00017 -0.00111 -0.00173 -0.00071 -0.00165 0.00025 0.00027 0.00056 0.00058 0.00069 0.00031 0.00039 0.00001 0.00095 0.00136 0.00011 0.00052 0.00091 0.00132 -0.00087 -0.00135 -0.00100 -0.00089 -0.00137 -0.00101 -0.00086 -0.00067 -0.00085 -0.00066 -0.00104 -0.00162 -0.00065 -0.00123 -0.00032 -0.00066 -0.00071 -0.00105 0.00072 0.00101 0.00029 0.00099 0.00129 0.00056 0.00086 0.00115 0.00043 0.00012 0.00066 -0.00030 0.00024 -0.00037 -0.00082 0.00005 -0.00040 -0.00006 0.00023 -0.00063 -0.00034 0.00056 -0.00016 0.00037 -0.00036 0.00004 0.00076 0.00039 0.00111 0.00127 0.00043 0.00098 0.00015 -0.00025 -0.00043 0.00020 0.00002 -0.00079 -0.00061 0.00015 0.00033 2.65081 1.88195 2.68308 1.86296 2.80275 2.80471 1.95206 2.90546 2.90616 2.10127 2.68133 2.70877 2.87005 2.08667 2.10299 2.88946 2.67903 2.81861 2.68633 2.92777 2.09850 2.09419 2.71556 2.66243 2.08862 2.09197 2.68625 2.66318 2.07403 2.66515 2.06103 2.68469 2.67442 2.06926 2.07074 2.64804 2.07239 1.88066 1.95446 1.94518 1.92431 1.93362 1.99559 1.92727 1.86615 1.90518 1.88401 1.88161 2.10106 2.07581 2.10623 1.93110 1.91060 1.89287 1.93497 1.91917 1.87377 2.11672 2.08100 2.08536 2.07209 2.07295 2.13795 1.95932 1.90367 1.91538 1.90233 1.92716 1.85272 2.07034 2.09844 2.11437 1.96126 1.90494 1.87265 1.93234 1.91807 1.87149 2.07790 2.16120 2.04408 2.10364 2.08198 2.09757 2.10234 2.08504 2.09577 2.13305 2.04201 2.10802 2.11491 2.08167 2.08661 2.10019 2.09548 2.08750 1.97414 2.18480 2.12422 2.06074 2.10952 2.11289 -3.08511 0.04087 -3.11282 0.02078 0.82008 2.97660 -1.26408 -1.33482 0.82170 2.86421 -1.08154 3.05112 1.02866 1.06806 -1.08247 -3.10494 -0.30088 2.85379 -2.46924 0.68543 1.77320 -1.35531 3.09841 0.96087 -1.07846 -0.97678 -3.11432 1.12954 1.06549 -1.07205 -3.11138 0.02627 -3.13045 -3.12863 -0.00217 -0.03035 3.13195 3.12436 0.00347 0.67152 -2.47807 2.79478 -0.35481 -1.41907 1.71453 -0.26033 1.84991 -2.41040 2.89643 -1.27651 0.74635 -0.00071 3.13966 3.12603 -0.01679 -0.33912 2.80304 2.78095 -0.36007 -0.00193 -3.13451 -3.12199 0.02861 0.78056 2.91566 -1.30333 -1.33045 0.80465 2.86885 2.92401 -1.22408 0.84012 -0.00285 3.13821 -3.13638 0.00469 -3.13207 0.01067 0.00133 -3.13913 -0.02149 3.13629 3.12066 -0.00474 0.00226 3.14029 -3.13810 -0.00007 -0.00090 -3.13895 3.13163 -0.00642 0.00649 -3.12743 3.13270 -0.00122 -0.00727 -3.14017 3.13318 0.00029 -3.12572 0.00716 0.00724 3.14011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000275 0.000050 0.008607 0.001381 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.953655e-06 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 18 19 15 33 18 34 4 11 23 5 6 20 7 8 10 21 22 9 13 12 14 11 24 25 12 16 26 27 15 17 28 17 29 18 19 30 31 19 32 1.403 0.9961 1.4202 0.9858 1.4838 1.4848 1.0332 1.5372 1.5376 1.1119 1.4188 1.4334 1.5186 1.1042 1.113 1.529 1.4177 1.4915 1.4216 1.549 1.1105 1.1082 1.4369 1.4089 1.1051 1.107 1.4215 1.4092 1.0975 1.4102 1.0906 1.4208 1.4152 1.095 1.0958 1.4012 1.0965 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 15 18 4 4 11 3 3 3 5 5 6 4 4 7 4 4 4 10 10 21 5 5 9 5 5 12 7 7 7 11 11 24 6 6 12 3 3 3 9 9 26 8 8 10 7 7 17 8 8 17 1 1 12 10 10 19 13 13 14 2 2 15 16 16 18 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 33 34 11 23 23 5 6 20 6 20 20 7 8 8 10 21 22 21 22 22 9 13 13 12 14 14 11 24 25 24 25 25 12 16 16 9 26 27 26 27 27 10 15 15 17 28 28 17 29 29 12 18 18 19 30 30 14 31 31 15 19 19 18 32 32 107.6769 112.0154 111.4148 110.1839 110.727 114.3472 110.4049 106.8795 109.1791 107.9464 107.8427 120.3723 118.9506 120.6726 110.6662 109.4793 108.4459 110.8957 109.9493 107.3129 121.2986 119.2386 119.4571 118.7195 118.7727 122.4961 112.277 109.0676 109.733 109.0116 110.4099 106.1429 118.6387 120.2002 121.1593 112.3767 109.1214 107.268 110.7298 109.9064 107.2499 119.0541 123.8615 117.0844 120.5296 119.2819 120.1885 120.453 119.4151 120.1297 122.2217 116.9742 120.7983 121.1949 119.2395 119.5655 120.3332 120.062 119.6046 113.0921 125.1894 121.7165 118.045 120.9012 121.0518 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D95 D96 D97 D98 D99 D100 D101 D102 D103 33 33 34 34 11 11 11 23 23 23 4 4 4 23 23 23 3 3 6 6 20 20 3 3 3 5 5 5 20 20 20 4 4 8 8 4 4 7 7 4 4 21 21 22 22 5 5 5 13 13 13 5 5 9 9 5 5 14 14 5 5 12 12 7 7 7 24 24 24 25 25 25 6 6 16 16 6 6 12 12 8 8 10 10 7 7 28 28 8 8 29 29 1 1 12 12 10 10 30 30 2 2 15 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 15 15 18 18 4 4 4 4 4 4 11 11 11 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 13 13 13 13 12 12 12 12 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 12 18 15 19 5 6 20 5 6 20 9 26 27 9 26 27 7 8 7 8 7 8 10 21 22 10 21 22 10 21 22 9 13 9 13 12 14 12 14 12 16 12 16 12 16 11 24 25 11 24 25 17 28 17 28 10 15 10 15 17 29 17 29 3 26 27 3 26 27 3 26 27 8 15 8 15 19 30 19 30 1 18 1 18 14 31 14 31 13 31 13 31 2 19 2 19 18 32 18 32 16 32 16 -176.7673 2.3547 -178.6085 0.8841 47.0179 170.5953 -72.3712 -76.2948 47.2826 164.3161 -61.9499 174.829 58.9518 61.0528 -62.1683 -178.0455 -17.2812 163.4856 -141.515 39.2518 101.5064 -77.7268 177.5834 55.0522 -61.7385 -55.8966 -178.4278 64.7815 61.1477 -61.3835 -178.1742 1.4906 -179.3772 -179.2895 -0.1573 -1.7787 179.4294 178.9905 0.1986 38.421 -142.0606 160.1225 -20.3592 -81.3587 98.1597 -14.8656 106.0697 -138.0488 166.0041 -73.0606 42.8209 0.0085 179.9275 179.1569 -0.9241 -19.3704 160.6955 159.374 -20.5601 -0.0924 -179.5568 -178.8362 1.6994 44.6817 166.9969 -74.6916 -76.2858 46.0294 164.3409 167.484 -70.2008 48.1107 -0.1702 179.7683 -179.6838 0.2548 -179.4328 0.6579 0.0732 -179.836 -1.2281 179.6828 178.8366 -0.2525 0.0971 179.9347 -179.8212 0.0165 -0.0537 -179.8921 179.4068 -0.4316 0.299 -179.2135 179.4343 -0.0782 -0.4025 -179.8937 179.5065 0.0152 -179.0453 0.4452 0.406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.17669999999987 AuxInfo=1/0/N:17,13,14,16,19,9,11,6,7,10,8,4,18,5,12,15,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:34OONCC3CC3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s7;s6;s3s9;s8s10;s7;s8;s1s12;s10;s13s14;s2s15;s16s18;s4;s6;s6;s3;s9;s9;s11;s11;s13;s14;s16;s17;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.688469 0.000000 6.544952 7.817626 0.000000 5.126351 6.393023 1.470718 0.000000 4.334684 6.155243 2.495928 1.520152 0.000000 4.963706 5.664672 2.445558 1.536408 2.509268 0.000000 5.276324 7.381265 2.844694 2.533223 1.409160 3.747427 0.000000 2.964406 4.942433 3.778560 2.532973 1.416389 2.885899 2.460308 0.000000 6.717296 8.681318 2.454897 2.931020 2.533727 4.278995 1.507668 3.841282 0.000000 3.690716 4.152582 3.789929 2.510604 2.889720 1.512286 4.291287 2.500479 5.207035 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2.542182 3.827669 1.491541 5.085285 1.436922 5.154781 0.000000 5.228604 7.586603 4.304746 3.861825 2.446968 4.871442 1.417696 2.842456 2.545522 5.160406 3.863582 4.333344 0.000000 2.853023 5.262414 4.982382 3.860594 2.457115 4.262636 2.841559 1.421648 4.370285 3.815194 5.178180 2.554245 2.445772 0.000000 1.402973 2.370346 5.733023 4.267834 3.822228 3.828750 5.029623 2.570640 6.377723 2.438337 6.503899 1.421523 5.282457 3.076865 0.000000 4.214445 3.758864 4.928026 3.740081 4.308661 2.538436 5.719640 3.827657 6.616680 1.408883 6.167352 2.478846 6.549607 5.009668 2.813772 0.000000 4.155521 6.646604 5.165835 4.363743 2.826634 5.078506 2.454662 2.458061 3.847515 4.960552 4.999142 3.840399 1.409187 1.410227 4.478292 6.253811 0.000000 2.407359 1.420207 6.512629 5.079846 4.970776 4.322449 6.277833 3.863607 7.531859 2.803862 7.457740 2.471376 6.653419 4.485350 1.420813 2.414643 5.890354 0.000000 3.710753 2.504754 6.201452 4.895532 5.190940 3.848259 6.589652 4.376024 7.658215 2.460286 7.338993 2.885421 7.214802 5.302868 2.464785 1.415160 6.667448 1.401167 0.000000 5.181400 6.280264 2.096719 1.111940 2.157035 2.155984 3.143131 2.958367 3.518937 2.741595 2.769246 3.090579 4.375286 4.249206 4.285611 3.774849 4.816603 5.002262 4.819920 0.000000 5.869537 6.237298 2.688987 2.171563 3.467748 1.104192 4.624901 3.945617 4.947516 2.172926 4.120979 3.444911 5.851646 5.341175 4.594790 2.657444 6.146003 4.825446 4.062380 2.489029 0.000000 5.386346 6.199979 2.729876 2.164655 2.766079 1.112956 3.794600 3.142089 4.337756 2.167534 4.044462 2.996874 4.825741 4.340477 4.273009 3.120175 5.048231 4.814406 4.376981 3.073054 1.785872 0.000000 6.957184 8.185434 1.033185 2.080161 2.894665 2.601584 3.151201 4.113102 2.756764 4.047626 2.087537 4.621808 4.465100 5.182209 6.039265 5.132090 5.322566 6.803520 6.446810 2.956118 2.832579 2.414243 0.000000 7.395968 9.310458 2.904191 3.584957 3.191594 4.672132 2.163412 4.438299 1.110473 5.732438 2.180194 5.628688 2.927981 4.837341 6.951779 7.073982 4.226925 8.091545 8.167978 4.318582 5.288227 4.430877 2.735866 0.000000 7.326422 9.392512 3.464277 3.905568 3.377749 5.320588 2.170255 4.581598 1.108155 6.171120 2.196504 5.859135 2.735816 4.853635 7.062182 7.526106 4.104568 8.273252 8.498301 4.228114 5.936273 5.416952 3.800872 1.773539 0.000000 8.261532 9.780709 2.121524 3.402443 3.941675 4.598471 3.502774 5.373769 2.198323 5.884105 1.105147 6.193220 4.718206 6.219004 7.562421 7.021934 5.946682 8.470565 8.260059 3.711806 4.743365 4.734958 2.444743 2.441850 2.613994 0.000000 7.074552 8.610122 2.098980 2.658190 3.123686 4.120614 2.930072 4.441495 2.189178 5.085803 1.106989 5.211499 4.160527 5.322506 6.459003 6.226685 5.206663 7.385851 7.310610 2.511420 4.375478 4.613417 2.973402 3.086016 2.462820 1.781107 0.000000 6.224100 8.641965 4.931226 4.739463 3.439227 5.830530 2.176315 3.939941 2.732194 6.227049 4.224035 5.430764 1.097487 3.440500 6.360089 7.624164 2.178452 7.740829 8.311554 5.241142 6.765710 5.726913 5.042620 2.932986 2.566414 4.901335 4.548369 0.000000 2.150083 4.651327 5.953262 4.732707 3.446172 4.908072 3.932142 2.175659 5.460853 4.160261 6.235851 2.775933 3.433494 1.090612 2.772396 5.147229 2.173065 4.124973 5.153815 5.047488 5.965975 4.988201 6.138038 5.906737 5.921471 7.287238 6.338509 4.340559 0.000000 5.309360 4.667288 5.008760 4.064423 4.927463 2.731118 6.304189 4.689566 7.006670 2.165899 6.362632 3.463515 7.271516 5.948977 3.908710 1.095005 7.120591 3.409714 2.175069 4.101655 2.409821 3.260488 5.151572 7.403103 7.959724 7.093783 6.459874 8.314063 6.168528 0.000000 4.560080 7.130420 6.231540 5.459493 3.922401 6.136259 3.446727 3.447431 4.720378 5.929797 5.979884 4.722985 2.175672 2.171685 5.143947 7.167337 1.095767 6.546846 7.452277 5.889415 7.214814 6.057974 6.353407 5.014684 4.822361 6.881100 6.175197 2.509965 2.499019 8.077283 0.000000 4.586549 2.793997 7.091867 5.853185 6.256791 4.728169 7.663336 5.472475 8.687910 3.455278 8.282643 3.981947 8.310609 6.379063 3.460963 2.190639 7.753020 2.179600 1.096528 5.726691 4.758176 5.235042 7.322430 9.187311 9.538784 9.162676 8.234009 9.407140 6.171782 2.518615 8.516378 0.000000 0.996141 2.012522 7.511428 6.045885 5.347732 5.765433 6.323820 3.975788 7.776753 4.387902 8.096799 3.270250 6.205229 3.825589 1.951758 4.575160 5.092730 2.371645 3.771289 5.970856 6.537443 6.165972 7.851948 8.386665 8.295994 9.189040 7.958662 7.182736 3.030199 5.648227 5.403281 4.463066 0.000000 3.599839 0.985824 8.474692 7.050239 6.954600 6.242906 8.231607 5.791310 9.513244 4.738188 9.423866 4.463092 8.501208 6.205853 3.231127 4.001634 7.599986 2.009598 2.607529 6.875014 6.606512 6.720814 8.776737 10.091309 10.213677 10.434952 9.282894 9.568093 5.620157 4.748322 8.105047 2.484218 2.966562 0.000000 0.7354998 0.2769522 0.2071847 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= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9489 LenP2D= 31516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.20D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -822.525243386037 -822.620633408501 -0.095390022464 -822.797150609983 -0.176517201483 -822.808941016327 -0.011790406344 -822.821045951548 -0.012104935221 -822.822487504898 -0.001441553351 -822.822529982324 -0.000042477426 -822.822542591446 -0.000012609122 -822.822359739685 0.000182851761 -822.822359552692 0.000000186993 -822.822360323572 -0.000000770880 -822.822360502073 -0.000000178501 -822.822360535946 -0.000000033872 -822.822360537012 -0.000000001066 -822.822360537135 -0.000000000123 -822.822360537134 0.000000000001 -822.822360537160 -0.000000000026 -822.822360537 17 8.198427294103e+02 -4.716150510113e+03 1.674543835328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.14822510e-01 3.00507574e-01 -2.21618333e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 -0.017699261 -0.027586444 0.000624151 0.016425140 -0.036801128 0.007929306 0.004588244 0.010643765 0.012360849 0.005021231 0.005023600 -0.013954982 0.000335655 0.002070753 0.005143247 0.005719866 -0.003973595 0.008546636 0.001314114 0.008284258 -0.001547263 0.005885178 0.000790044 0.000565954 -0.005273189 -0.003546994 0.007057502 -0.001801704 0.010217249 -0.003505409 -0.009743861 0.000503860 -0.003846596 -0.008890813 -0.004616108 0.000233452 -0.007385651 -0.006359822 0.000448389 0.005382296 -0.013746599 -0.006722856 0.007430885 0.005126118 0.003613387 -0.007302948 0.005035229 -0.000000545 0.000941928 -0.005616117 -0.001605986 -0.013444984 0.035995725 -0.008535536 0.001207262 0.007955735 -0.003085673 0.001148993 0.004144607 0.006253591 -0.001110149 0.004015908 0.000196043 -0.007014111 -0.000384197 -0.007029188 -0.000185607 0.002642632 -0.010515187 -0.005962846 0.000929470 -0.005804442 -0.006403060 -0.005842837 0.001371450 -0.005670626 0.004635341 -0.000152313 0.004238317 0.000578563 0.004802499 -0.007386180 -0.001596666 0.000595034 0.008915247 0.002501611 0.002948279 -0.002089975 0.005437865 -0.000405094 0.000611896 -0.006225473 -0.000712261 0.008316648 0.002875409 0.000253155 0.016933115 -0.006452927 0.003589941 0.012948949 0.003341165 0.000890466 0.036801128 0.008588021 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -822.838035055738 -822.838053099615 -0.000018043877 -822.838051583104 0.000001516511 -822.838053692145 -0.000002109041 -822.838053743493 -0.000000051347 -822.838053752267 -0.000000008775 -822.838053752711 -0.000000000444 -822.838053752794 -0.000000000082 -822.838053752823 -0.000000000030 -822.838053753 9 8.187554743784e+02 -4.685402820512e+03 1.659885895810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 -18.809960 -18.786700 -13.975778 -9.969418 -9.965748 -9.925050 -9.915799 -9.915224 -9.913604 -9.910999 -9.907518 -9.904084 -9.901964 -9.899658 -9.896144 -9.894129 -9.892384 -9.892017 -9.885469 -0.990630 -0.958595 -0.831859 -0.787259 -0.763409 -0.725305 -0.695012 -0.683986 -0.669044 -0.651787 -0.619062 -0.579674 -0.567843 -0.561131 -0.543103 -0.525355 -0.501339 -0.491139 -0.468684 -0.440523 -0.437046 -0.426950 -0.414921 -0.405076 -0.394934 -0.387050 -0.383685 -0.379163 -0.367842 -0.354125 -0.353482 -0.343279 -0.335997 -0.323579 -0.322355 -0.317209 -0.313066 -0.307813 -0.300315 -0.296156 -0.282163 -0.276050 -0.268110 -0.238392 -0.203959 -0.189588 -0.183399 -0.165642 -0.057955 -0.025828 -0.017408 0.001310 0.009532 0.066352 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0.23561 -0.24343 -0.00338 -0.02259 0.02393 0.03187 0.00038 0.00863 0.03930 -0.03707 0.02299 -0.04874 -0.00458 -0.03434 -0.01027 -0.00917 0.01528 -0.00079 0.00084 -0.00990 -0.00780 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13229 0.85945 0.94577 0.90614 1.12668 1.04578 1.28530 0.33609 0.31250 0.51056 1.13224 0.85956 0.93763 0.90207 0.98505 1.16186 1.32132 0.23454 0.42973 0.53974 1.15942 0.83088 0.83976 0.76573 0.89529 1.15735 0.97617 0.07144 0.43590 0.12576 1.17433 0.81400 0.72410 0.61612 0.82139 0.85579 0.92490 0.03383 0.06490 0.23093 1.17436 0.81364 0.74654 0.47111 0.91715 0.89960 0.77093 -0.01510 0.01360 0.18603 1.17423 0.81411 0.72035 0.68470 0.86897 0.91684 0.90085 0.17152 0.23768 0.18805 1.17438 0.81384 0.75038 0.42778 0.90163 0.91390 0.77053 -0.14147 -0.15845 0.21169 1.17433 0.81376 0.74783 0.48337 0.89550 0.92440 0.78708 -0.13920 -0.12948 0.21285 1.17425 0.81416 0.72126 0.65222 0.88317 0.88221 0.91210 0.16780 0.12096 0.21079 1.17436 0.81382 0.75073 0.41873 0.91131 0.89696 0.77920 -0.07016 -0.28947 0.18005 1.17432 0.81423 0.72912 0.64280 0.86011 0.86536 0.90486 0.15200 0.13355 0.19351 1.17429 0.81376 0.74255 0.50863 0.89663 0.91201 0.81083 -0.10025 -0.05020 0.22072 1.17438 0.81401 0.75022 0.56472 0.93204 0.91606 0.76828 0.18034 0.05977 0.25012 1.17437 0.81397 0.75244 0.57382 0.95375 0.91532 0.74912 0.12857 0.09538 0.23389 1.17436 0.81382 0.76257 0.36915 0.95362 0.76026 0.83945 0.06055 0.03072 0.20220 1.17434 0.81404 0.74652 0.56121 0.90385 0.93160 0.79175 0.09594 0.20444 0.25724 1.17439 0.81410 0.75160 0.53469 0.91728 0.93346 0.76098 -0.03100 0.16063 0.24852 1.17436 0.81395 0.76311 0.33376 0.78875 0.90729 0.85893 0.01034 -0.00225 0.21564 1.17431 0.81413 0.74281 0.53849 0.93222 0.89429 0.81216 0.16858 0.03197 0.26578 0.51342 0.23914 0.51257 0.23501 0.50870 0.27426 0.50629 0.25166 0.51170 0.26919 0.51118 0.27264 0.51663 0.25483 0.51529 0.26390 0.51672 0.25163 0.51201 0.19442 0.51636 0.24187 0.51685 0.25988 0.51291 0.26351 0.46767 0.13904 0.47846 0.14538 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 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 -0.460566 -0.503761 -0.257703 -0.260277 0.022141 -0.677290 0.335797 0.229548 -0.538925 0.434488 -0.469874 0.071035 -0.409933 -0.390615 0.033302 -0.480935 -0.264655 0.136114 -0.374748 0.247439 0.252420 0.217046 0.242050 0.219101 0.216180 0.228534 0.220805 0.231646 0.293569 0.241766 0.223266 0.223575 0.393292 0.376168 0.00000 7.74028353e-01 3.72446780e-01 -1.78228866e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9674 0.9467 -0.4530 2.2298 -78.2269 -110.4720 -113.5553 5.7324 3.4016 -1.9828 22.5245 -9.7206 -12.8039 5.7324 3.4016 -1.9828 128.9461 -37.9436 4.9584 23.1111 6.3022 12.3899 -3.0880 3.2932 -12.5439 3.0693 -3539.1358 -1811.6131 -228.2490 102.3573 86.1178 100.4340 -17.5007 -0.6979 -5.9504 -1048.2598 -838.2977 -362.1920 -22.7962 25.0669 -25.1606 0 -822.8380538 8.637E-9 1.032E-4 16.7464145,-7.2270212,-9.5193933,4.2619004,2.5290094,-1.4741759 C01 [X(C16H15N1O2)] 0.7740284 0.3724468 -0.1782289 @ 0.000137191 0.000120976 0.000022434 -0.000256355 0.000061139 -0.000189349 0.000018347 -0.000398395 -0.000005069 -0.000295280 0.000308108 0.000046505 0.000039916 -0.000106055 0.000008454 -0.000021336 0.000010916 -0.000144737 -0.000066434 -0.000059844 -0.000007971 -0.000002151 -0.000084953 -0.000028337 -0.000063336 -0.000115289 -0.000022936 -0.000025734 0.000000441 0.000004809 0.000303600 0.000294579 -0.000090583 0.000029716 0.000114588 -0.000026417 -0.000034881 0.000061271 0.000027141 0.000119023 0.000187817 0.000054916 0.000095646 -0.000171401 0.000069123 0.000019231 0.000086820 -0.000006839 0.000022764 -0.000096495 -0.000067257 0.000204714 -0.000199708 0.000145329 -0.000121630 -0.000015993 -0.000046869 0.000049492 0.000003994 0.000013253 0.000027019 0.000013526 0.000061832 -0.000004524 -0.000022795 0.000024191 0.000008781 0.000079087 0.000064205 -0.000006836 0.000030360 -0.000031912 -0.000027308 -0.000030035 0.000006162 -0.000072395 0.000008973 0.000019819 -0.000015778 -0.000006076 0.000042077 -0.000029576 -0.000029959 0.000020665 -0.000010332 -0.000081567 -0.000028223 0.000034208 0.000014281 -0.000004457 0.000008532 -0.000030928 0.000017508 0.000069037 0.000066147 -0.000007130 -0.000151239 -0.000063742 -0.000018357 0.000017910 0.000050211 0.000078020 238.17669999999987 AuxInfo=1/0/N:17,13,14,16,19,9,11,6,7,10,8,4,18,5,12,15,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:34OONCC3CC3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s7;s6;s3s9;s8s10;s7;s8;s1s12;s10;s13s14;s2s15;s16s18;s4;s6;s6;s3;s9;s9;s11;s11;s13;s14;s16;s17;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000030133 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:17,13,14,16,19,9,11,6,7,10,8,4,18,5,12,15,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:34OONCC3CC3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s7;s6;s3s9;s8s10;s7;s8;s1s12;s10;s13s14;s2s15;s16s18;s4;s6;s6;s3;s9;s9;s11;s11;s13;s14;s16;s17;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2817.inp" -scrdir="/scratch/" chk=000030133-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 000030133 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 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 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 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 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| 0.000379 0.000108 0.022328 0.005025 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.372363e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1383.9234409324 220 516 220 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 238.17669999999987 AuxInfo=1/0/N:17,13,14,16,19,9,11,6,7,10,8,4,18,5,12,15,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:34OONCC3CC3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s7;s6;s3s9;s8s10;s7;s8;s1s12;s10;s13s14;s2s15;s16s18;s4;s6;s6;s3;s9;s9;s11;s11;s13;s14;s16;s17;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.614815 0.000000 6.628033 7.874305 0.000000 5.183633 6.418438 1.483809 0.000000 4.387124 6.168680 2.538783 1.537216 0.000000 5.013855 5.735990 2.481273 1.537577 2.506024 0.000000 5.334612 7.393598 2.895053 2.565416 1.418762 3.742474 0.000000 3.001208 4.939238 3.838404 2.559456 1.433392 2.889266 2.478376 0.000000 6.797283 8.725243 2.520916 2.990579 2.569943 4.316673 1.528999 3.888042 0.000000 3.749092 4.217943 3.822852 2.513663 2.909027 1.518621 4.315724 2.524102 5.263785 0.000000 7.169113 8.740924 1.484757 2.452543 2.882050 3.805469 2.555953 4.307687 1.549000 4.963008 0.000000 2.473020 3.702515 4.338410 2.894739 2.516742 2.542181 3.827669 1.491541 5.085286 1.436921 5.154781 0.000000 5.228605 7.586602 4.304745 3.861824 2.446968 4.871442 1.417696 2.842457 2.545521 5.160406 3.863582 4.333344 0.000000 2.853023 5.262414 4.982382 3.860594 2.457115 4.262636 2.841559 1.421649 4.370285 3.815194 5.178180 2.554246 2.445772 0.000000 1.402973 2.370346 5.733022 4.267833 3.822227 3.828749 5.029622 2.570639 6.377723 2.438337 6.503898 1.421523 5.282457 3.076865 0.000000 4.214445 3.758864 4.928026 3.740082 4.308661 2.538436 5.719640 3.827657 6.616680 1.408884 6.167352 2.478846 6.549607 5.009668 2.813772 0.000000 4.155521 6.646603 5.165835 4.363742 2.826634 5.078505 2.454662 2.458061 3.847514 4.960552 4.999142 3.840399 1.409187 1.410226 4.478292 6.253812 0.000000 2.407358 1.420207 6.512629 5.079846 4.970775 4.322449 6.277833 3.863607 7.531859 2.803861 7.457740 2.471376 6.653419 4.485350 1.420813 2.414644 5.890354 0.000000 3.710753 2.504754 6.201452 4.895532 5.190940 3.848259 6.589651 4.376024 7.658215 2.460286 7.338993 2.885420 7.214802 5.302868 2.464785 1.415161 6.667448 1.401166 0.000000 5.181400 6.280264 2.096719 1.111940 2.157035 2.155983 3.143130 2.958367 3.518937 2.741595 2.769246 3.090579 4.375285 4.249206 4.285610 3.774849 4.816603 5.002262 4.819920 0.000000 5.869537 6.237298 2.688987 2.171564 3.467749 1.104192 4.624901 3.945617 4.947516 2.172926 4.120979 3.444911 5.851646 5.341176 4.594790 2.657444 6.146004 4.825446 4.062380 2.489029 0.000000 5.386346 6.199978 2.729875 2.164655 2.766079 1.112956 3.794599 3.142088 4.337756 2.167533 4.044462 2.996873 4.825740 4.340477 4.273008 3.120174 5.048230 4.814405 4.376980 3.073054 1.785872 0.000000 6.957184 8.185434 1.033185 2.080160 2.894666 2.601584 3.151202 4.113102 2.756764 4.047626 2.087537 4.621808 4.465100 5.182210 6.039264 5.132090 5.322566 6.803520 6.446810 2.956118 2.832579 2.414243 0.000000 7.395969 9.310458 2.904191 3.584957 3.191594 4.672132 2.163412 4.438299 1.110473 5.732438 2.180194 5.628688 2.927980 4.837341 6.951778 7.073983 4.226925 8.091545 8.167978 4.318582 5.288228 4.430877 2.735867 0.000000 7.326423 9.392512 3.464277 3.905568 3.377750 5.320588 2.170255 4.581599 1.108155 6.171120 2.196505 5.859136 2.735816 4.853636 7.062182 7.526107 4.104568 8.273253 8.498301 4.228115 5.936274 5.416952 3.800872 1.773539 0.000000 8.261532 9.780709 2.121525 3.402443 3.941675 4.598472 3.502774 5.373769 2.198323 5.884105 1.105147 6.193220 4.718205 6.219004 7.562420 7.021934 5.946682 8.470565 8.260059 3.711806 4.743366 4.734958 2.444743 2.441850 2.613994 0.000000 7.074552 8.610122 2.098980 2.658190 3.123686 4.120614 2.930071 4.441495 2.189179 5.085803 1.106990 5.211499 4.160526 5.322506 6.459002 6.226685 5.206663 7.385851 7.310610 2.511420 4.375478 4.613417 2.973402 3.086016 2.462821 1.781106 0.000000 6.224100 8.641964 4.931226 4.739463 3.439227 5.830530 2.176315 3.939941 2.732194 6.227049 4.224036 5.430764 1.097487 3.440499 6.360089 7.624164 2.178452 7.740829 8.311554 5.241142 6.765710 5.726913 5.042620 2.932986 2.566414 4.901335 4.548369 0.000000 2.150084 4.651327 5.953262 4.732707 3.446172 4.908072 3.932142 2.175659 5.460853 4.160262 6.235851 2.775934 3.433494 1.090612 2.772396 5.147230 2.173064 4.124974 5.153815 5.047489 5.965976 4.988201 6.138038 5.906737 5.921471 7.287238 6.338510 4.340558 0.000000 5.309360 4.667287 5.008761 4.064423 4.927463 2.731119 6.304189 4.689566 7.006670 2.165899 6.362632 3.463515 7.271516 5.948977 3.908710 1.095004 7.120591 3.409714 2.175069 4.101654 2.409822 3.260488 5.151572 7.403103 7.959724 7.093783 6.459874 8.314063 6.168528 0.000000 4.560080 7.130419 6.231539 5.459492 3.922400 6.136258 3.446727 3.447431 4.720377 5.929796 5.979884 4.722985 2.175672 2.171684 5.143947 7.167337 1.095766 6.546846 7.452276 5.889414 7.214814 6.057974 6.353407 5.014684 4.822360 6.881100 6.175196 2.509964 2.499018 8.077283 0.000000 4.586549 2.793997 7.091867 5.853186 6.256791 4.728169 7.663336 5.472475 8.687910 3.455278 8.282643 3.981946 8.310609 6.379064 3.460963 2.190639 7.753020 2.179599 1.096529 5.726691 4.758176 5.235042 7.322430 9.187311 9.538785 9.162676 8.234009 9.407140 6.171782 2.518615 8.516378 0.000000 0.996140 2.012522 7.511427 6.045885 5.347731 5.765432 6.323820 3.975787 7.776753 4.387901 8.096798 3.270250 6.205229 3.825588 1.951758 4.575160 5.092730 2.371645 3.771288 5.970855 6.537443 6.165971 7.851948 8.386665 8.295994 9.189039 7.958661 7.182736 3.030199 5.648226 5.403280 4.463066 0.000000 3.599838 0.985824 8.474692 7.050238 6.954600 6.242905 8.231607 5.791309 9.513244 4.738188 9.423865 4.463091 8.501207 6.205853 3.231127 4.001634 7.599985 2.009598 2.607529 6.875014 6.606511 6.720813 8.776737 10.091309 10.213677 10.434951 9.282893 9.568093 5.620158 4.748321 8.105046 2.484217 2.966562 0.000000 C16H15NO2 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 0 238.17669999999987 AuxInfo=1/0/N:17,13,14,16,19,9,11,6,7,10,8,4,18,5,12,15,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3/rA:34OONCC3CC3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s7;s6;s3s9;s8s10;s7;s8;s1s12;s10;s13s14;s2s15;s16s18;s4;s6;s6;s3;s9;s9;s11;s11;s13;s14;s16;s17;s19;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7354998 0.2769522 0.2071847 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= 10440 NPrTT= 53745 LenC2= 9489 LenP2D= 31516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.20D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -822.563709400215 -822.643447167895 -0.079737767681 -822.808985089796 -0.165537921901 -822.825125506482 -0.016140416687 -822.836735797248 -0.011610290765 -822.838160332877 -0.001424535629 -822.838214840012 -0.000054507135 -822.838229220239 -0.000014380227 -822.838083818743 0.000145401496 -822.838083584440 0.000000234304 -822.838084405323 -0.000000820884 -822.838084586278 -0.000000180955 -822.838084624523 -0.000000038245 -822.838084625569 -0.000000001046 -822.838084625844 -0.000000000275 -822.838084625832 0.000000000012 -822.838084625819 0.000000000013 -822.838084626 17 8.187553583150e+02 -4.685402754459e+03 1.659885870585e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907095. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 5.80D+02 1.56D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.00D+02 2.12D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 5.08D-01 5.09D-02. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.67D-04 1.19D-03. 75 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 4.13D-08 1.54D-05. 11 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 5.20D-12 2.22D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 2.31D-15 3.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 496 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.894 15.594 203.529 -3.731 1.753 94.799 482.373 25.136 424.788 -14.830 8.568 162.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2785.100S Mon May 1 22:15:25 2017 -18.80996 -18.78670 -13.97579 -9.96942 -9.96575 -9.92505 -9.91580 -9.91523 -9.91360 -9.91100 -9.90753 -9.90409 -9.90196 -9.89966 -9.89614 -9.89413 -9.89238 -9.89201 -9.88547 -0.99063 -0.95859 -0.83186 -0.78726 -0.76341 -0.72531 -0.69501 -0.68399 -0.66904 -0.65179 -0.61906 -0.57967 -0.56784 -0.56113 -0.54310 -0.52536 -0.50134 -0.49114 -0.46868 -0.44052 -0.43704 -0.42695 -0.41492 -0.40508 -0.39493 -0.38705 -0.38369 -0.37916 -0.36784 -0.35413 -0.35348 -0.34328 -0.33600 -0.32358 -0.32236 -0.31721 -0.31307 -0.30781 -0.30031 -0.29615 -0.28216 -0.27605 -0.26811 -0.23839 -0.20396 -0.18959 -0.18340 -0.16565 -0.05795 -0.02583 -0.01741 0.00131 0.00953 0.06635 0.07515 0.08935 0.09905 0.10128 0.11194 0.11601 0.12549 0.12957 0.13324 0.14109 0.15178 0.15401 0.16077 0.16942 0.17479 0.17588 0.18033 0.18436 0.19023 0.19546 0.21180 0.21257 0.22517 0.22738 0.23568 0.24078 0.24590 0.25021 0.25632 0.27197 0.27460 0.28330 0.29278 0.29810 0.30540 0.31237 0.32249 0.33104 0.33511 0.34090 0.34446 0.35816 0.36197 0.36566 0.37164 0.37608 0.37669 0.38518 0.39274 0.39556 0.39827 0.40230 0.40745 0.41340 0.42359 0.42706 0.43460 0.44041 0.44617 0.46243 0.47108 0.47714 0.49228 0.49818 0.51459 0.52356 0.52608 0.54558 0.55398 0.56512 0.57319 0.57818 0.58521 0.60053 0.61689 0.61991 0.64075 0.64385 0.66372 0.66774 0.67762 0.69090 0.70088 0.75364 0.75704 0.77805 0.79372 0.79676 0.81018 0.82967 0.85461 0.85759 0.87605 0.88716 0.91930 0.92710 0.95024 0.95427 0.96972 0.97469 0.98941 0.99813 1.01494 1.04479 1.05798 1.08786 1.09341 1.10491 1.11372 1.12651 1.13373 1.15082 1.17300 1.19527 1.19824 1.22050 1.24204 1.25397 1.27326 1.32846 1.35001 1.40436 1.40887 1.46022 1.48138 1.61639 1.70041 1.77516 22.28126 22.46517 22.54943 22.56539 22.57970 22.61572 22.62853 22.64761 22.67090 22.69905 22.70329 22.71462 22.74990 22.75968 22.80260 22.83404 31.54081 41.49764 41.53728 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 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 -0.460562 -0.503765 -0.257743 -0.260205 0.022073 -0.677198 0.335788 0.229333 -0.538923 0.434335 -0.469806 0.071134 -0.409941 -0.390504 0.033344 -0.480926 -0.264639 0.136121 -0.374751 0.247441 0.252402 0.217054 0.242061 0.219104 0.216187 0.228518 0.220791 0.231643 0.293575 0.241768 0.223262 0.223580 0.393284 0.376167 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 O O N C C C C C C C C C C C C C C C C -0.067277 -0.127598 -0.015683 -0.012764 0.022073 -0.207742 0.335788 0.229333 -0.103632 0.434335 -0.020497 0.071134 -0.178298 -0.096929 0.033344 -0.239159 -0.041378 0.136121 -0.151171 0.00000 -7.56736293e-01 -4.05142875e-01 -1.80565365e-01 2.67894266e+02 1.55937955e+01 2.03529446e+02 -3.73061101e+00 1.75341904e+00 9.47985903e+01 -4.9067 -3.7867 -0.0009 -0.0007 0.0002 11.0011 57.4307 66.6758 106.7137 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.4164 66.6676 106.7061 156.5505 163.2984 200.2761 221.9456 228.8759 273.7162 302.9019 308.2662 325.4102 338.7047 352.2924 403.0074 415.9703 439.5106 467.4574 476.9069 521.8831 529.3314 537.5701 543.4813 577.1909 590.2244 601.2785 624.5810 637.4465 711.2343 731.0465 744.7663 755.0866 759.8693 781.5560 796.8146 810.9760 871.4418 902.5463 905.6096 921.4546 954.1285 974.7827 984.1961 992.3697 1004.7640 1059.0913 1079.7897 1089.5144 1107.3174 1128.3814 1140.6951 1153.9348 1172.9483 1185.3946 1197.7270 1199.6724 1212.5397 1238.7942 1249.2528 1263.6211 1281.3644 1297.9743 1303.8821 1309.7682 1324.4403 1339.0429 1353.7099 1372.3995 1402.7338 1432.9088 1443.6937 1449.6248 1456.6269 1458.6729 1462.1947 1481.0079 1489.5504 1586.1667 1596.1434 1599.0095 1625.9855 2931.2386 2947.8921 2954.2678 2990.1077 3014.2550 3051.2883 3056.0407 3112.2223 3125.1572 3143.0763 3149.8420 3197.5358 3388.7238 3480.0737 3634.6287 4.6456 4.6434 3.4073 3.8765 5.1745 3.4450 2.7622 1.2132 2.9782 4.2327 3.5968 4.9848 6.6278 3.8046 3.6066 4.0301 4.4880 4.5411 3.7253 4.1348 2.3478 1.4304 4.7034 4.7517 3.0674 3.0159 3.9802 3.1820 2.9626 4.0089 3.3065 3.5216 2.5343 1.4896 2.2258 2.6148 2.2106 1.3731 2.5493 1.4541 2.6465 2.5002 1.4828 2.3239 3.1274 3.1554 2.2391 2.0334 1.6431 2.6516 1.3848 1.8681 1.4598 1.5302 1.3522 1.6949 1.3226 1.6967 2.0555 2.3323 1.9164 1.6174 1.9397 1.5789 1.8716 1.4804 1.4785 4.1860 4.1944 2.6169 1.1566 1.8794 1.1912 1.2653 1.1706 3.0632 3.4969 6.3938 6.8239 7.5224 7.0186 1.0728 1.0769 1.0629 1.0653 1.0924 1.0922 1.1045 1.0877 1.0878 1.0949 1.0967 1.0939 1.0736 1.0643 1.0667 0.0090 0.0122 0.0229 0.0560 0.0813 0.0814 0.0802 0.0374 0.1315 0.2288 0.2014 0.3110 0.4480 0.2782 0.3451 0.4109 0.5108 0.5846 0.4992 0.6635 0.3876 0.2435 0.8185 0.9327 0.6296 0.6424 0.9148 0.7618 0.8830 1.2623 1.0806 1.1830 0.8621 0.5361 0.8326 1.0132 0.9891 0.6590 1.2318 0.7274 1.4195 1.3997 0.8462 1.3484 1.8602 2.0853 1.5382 1.4221 1.1870 1.9892 1.0617 1.4656 1.1834 1.2668 1.1429 1.4372 1.1457 1.5341 1.8901 2.1942 1.8539 1.6055 1.9429 1.5958 1.9343 1.5639 1.5963 4.6452 4.8626 3.1657 1.4203 2.3269 1.4892 1.5862 1.4746 3.9586 4.5714 9.4778 10.2429 11.3320 10.9328 5.4308 5.5137 5.4655 5.6115 5.8478 5.9913 6.0778 6.2071 6.2595 6.3728 6.4108 6.5896 7.2635 7.5942 8.3027 0.9758 3.8158 0.5088 2.2529 1.1608 3.5421 44.6358 138.1833 0.2116 1.9051 1.3014 5.6472 1.8514 1.9357 5.0402 2.7960 4.1297 4.2222 5.2363 7.2737 34.6823 80.7437 8.8979 2.7867 11.6899 10.3322 14.5418 2.1677 81.5024 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