Gaussian 09 GINC-KIMIK2080 CBGUSER 000126399 EM64L-G09RevD.01 1-Jul-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 304.21489999999983 0 1 AuxInfo=1/0/N:23,24,20,22,19,17,14,15,21,16,11,12,8,10,13,18,9,7,6,4,5,1,2,3/E:(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:34O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s3;;s6;s6;s4s6;s7;s7;s8;s4s12;s8;s10s14;s9;s11s16;s5s10;s11;s12;s18s19;s13;s20;s22s23;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29569.inp" -scrdir="/scratch/" chk=000126399.chk nprocshared=4 mem=3GB #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 000126399 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 16 16 17 18 19 19 20 20 21 22 22 23 23 24 4 5 5 9 13 18 7 8 9 10 11 12 14 16 15 18 17 19 13 20 22 15 25 26 17 27 28 21 21 29 23 30 31 24 32 24 33 34 1.2883 1.2511 1.2512 1.3878 1.3889 1.4262 1.421 1.4138 1.4107 1.4112 1.4174 1.4319 1.4136 1.3988 1.3956 1.4028 1.4004 1.4025 1.4169 1.4168 1.4035 1.3978 1.0877 1.0752 1.3929 1.087 1.088 1.393 1.393 1.0883 1.3989 1.0869 1.0871 1.3902 1.0871 1.388 1.0863 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 9 2 2 3 7 7 8 6 6 10 6 6 12 4 4 6 7 7 15 7 7 17 8 8 13 4 4 12 8 8 15 10 10 14 9 9 17 11 11 16 5 5 10 11 11 21 12 12 23 18 18 19 13 13 24 20 20 24 22 22 23 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 13 13 3 18 18 8 9 9 10 11 11 12 14 14 6 16 16 15 18 18 17 19 19 13 20 20 12 22 22 15 25 25 14 26 26 17 27 27 16 28 28 10 21 21 21 29 29 23 30 30 19 31 31 24 32 32 24 33 33 23 34 34 119.5462 119.8804 120.5735 123.0419 118.4888 118.4693 121.3236 118.4895 120.1869 120.0488 120.3968 119.5544 119.0873 116.8367 124.076 120.3508 118.8195 120.8296 118.9332 119.6986 121.3682 119.4022 119.5083 121.0895 119.0476 124.6846 116.2678 120.7539 117.7823 121.4638 122.2044 120.83 116.9656 120.6532 130.1079 109.2389 120.268 121.9964 117.7355 120.6139 120.6044 118.7817 122.198 117.2533 120.5487 120.6072 120.5689 118.8239 122.0452 121.1572 116.7976 120.0828 122.6793 117.2379 120.4664 122.0218 117.5118 120.1553 119.8328 120.0119 119.6015 120.2122 120.1863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 13 13 1 1 9 9 2 2 3 3 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 6 6 14 14 6 6 12 12 4 4 6 6 7 7 18 18 7 7 15 15 7 7 19 19 7 7 17 17 8 8 20 20 8 8 13 13 4 4 12 12 8 8 25 25 9 9 27 27 5 5 10 10 11 11 29 29 12 12 30 30 13 13 32 32 20 20 33 33 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 9 9 9 9 13 13 13 13 18 18 18 18 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 13 13 13 13 20 20 20 20 22 22 22 22 15 15 15 15 17 17 17 17 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 6 16 6 16 12 22 12 22 10 21 10 21 10 11 10 11 12 14 12 14 4 16 4 16 15 18 15 18 17 19 17 19 13 20 13 20 15 25 15 25 17 27 17 27 14 26 14 26 5 21 5 21 16 28 16 28 21 29 21 29 4 22 4 22 23 30 23 30 24 32 24 32 10 26 10 26 11 28 11 28 19 31 19 31 18 31 18 31 24 33 24 33 23 34 23 34 22 34 22 34 179.9806 -0.0147 0.0195 -179.9758 -179.9806 0.0147 -0.0196 179.9756 179.9452 -0.0038 -0.0828 179.9682 0.0049 -179.9998 -179.995 0.0003 179.9815 0.004 -0.0186 -179.9961 179.9998 -0.005 -0.0002 179.995 -0.0094 179.9955 179.9953 0.0001 0.0047 179.9999 180.0 -0.0048 0.0183 -179.991 179.9941 -0.0152 -0.0087 179.9843 -179.9849 0.008 -179.9999 -0.0017 0.0048 -179.997 0.0049 -179.9698 180.0 0.0253 -179.9474 0.0 0.0576 -179.9951 -0.005 179.9984 179.9999 0.0033 0.0095 179.9951 -179.9954 -0.0099 0.0005 -179.9945 -179.9909 0.014 179.9804 0.0058 -0.0287 179.9967 -179.9954 0.0079 -0.0002 -179.9969 0.0043 179.9838 -179.9889 -0.0094 0.0003 179.9969 -179.998 -0.0013 179.9545 -0.0467 0.0047 -179.9966 -0.0095 179.9917 -179.9952 0.0059 0.0295 -179.9915 -179.9948 -0.0158 -0.0001 179.9972 179.9968 -0.0059 -0.0142 179.9885 -179.9931 0.0096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 13530 NPrTT= 71410 LenC2= 11698 LenP2D= 38393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.15D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01345 0.01792 0.01819 0.01838 0.01846 0.01873 0.01879 0.01893 0.01906 0.01914 0.01954 0.01964 0.01985 0.01993 0.02009 0.02020 0.02052 0.02073 0.02082 0.02113 0.02119 0.02125 0.02130 0.02133 0.02146 0.02150 0.02171 0.02182 0.02195 0.02233 0.09453 0.11152 0.15754 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16013 0.16025 0.21967 0.22398 0.22450 0.22573 0.22660 0.24169 0.24400 0.24488 0.24570 0.24771 0.24971 0.25000 0.25000 0.25003 0.25090 0.29262 0.32799 0.34933 0.35026 0.35037 0.35098 0.35118 0.35151 0.35183 0.35236 0.35316 0.35672 0.36265 0.36626 0.38447 0.39354 0.40385 0.40730 0.41525 0.41728 0.42267 0.42581 0.43394 0.43780 0.44585 0.44717 0.44798 0.45244 0.45472 0.45588 0.46003 0.46095 0.46261 0.46858 0.47148 0.47386 0.67341 0.74433 0.78168 0.82871 RFO step: Lambda=-7.00292534D-07. 1 2 0.00028140 0.00000007 0.00000072 0.00000071 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 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 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 2.51580 2.45228 2.45150 2.63882 2.69213 2.79706 2.72647 2.70285 2.72423 2.74485 2.72795 2.74648 2.69920 2.70535 2.72397 2.72673 2.72666 2.68466 2.71326 2.70286 2.68462 2.62826 2.06658 2.05665 2.61376 2.06365 2.06969 2.67307 2.64410 2.06888 2.64351 2.06618 2.06409 2.64219 2.06375 2.69546 2.06921 2.06863 2.10365 2.07958 2.09995 2.13165 2.05696 2.09458 2.10855 2.07086 2.10378 2.09448 2.08162 2.10708 2.06751 2.05941 2.15627 2.10379 2.06015 2.11924 2.05324 2.04065 2.18930 2.09025 2.08460 2.10834 2.09054 2.15375 2.03889 2.10081 2.05345 2.12893 2.13341 2.09094 2.05884 2.11729 2.06776 2.09813 2.08632 2.05599 2.14088 2.11807 2.06700 2.09811 2.15587 2.00408 2.12324 2.10602 2.08338 2.09378 2.11864 2.08706 2.07748 2.10479 2.05930 2.11910 2.08326 2.06044 2.13948 2.10216 2.09044 2.09059 2.09448 2.09444 2.09426 -3.14155 0.00004 -0.00002 3.14157 3.14155 -0.00004 0.00002 -3.14157 3.14063 -0.00095 -0.00043 3.14117 -0.00002 3.14158 3.14158 -0.00001 -3.14158 0.00001 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00001 3.14154 -3.14159 -0.00006 0.00002 -3.14157 -3.14157 0.00003 -0.00001 3.14158 3.14159 0.00000 0.00001 3.14159 -3.14159 -0.00002 -3.14159 0.00000 0.00000 -3.14159 0.00001 -3.14155 -3.14151 0.00011 -3.14155 0.00004 -0.00002 3.14156 -0.00001 3.14158 3.14157 -0.00002 0.00002 -3.14157 -3.14156 0.00003 -0.00001 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -0.00002 3.14154 3.14159 -0.00004 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00001 -3.14158 -0.00004 3.14155 3.14155 -0.00005 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00009 -0.00014 0.00008 0.00003 0.00001 0.00006 0.00011 0.00000 0.00007 0.00007 -0.00002 0.00001 0.00004 0.00005 0.00014 0.00021 0.00007 0.00006 0.00008 0.00001 0.00005 0.00005 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00026 -0.00006 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00009 0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00019 0.00014 0.00004 0.00000 0.00003 -0.00003 0.00005 -0.00006 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00010 0.00008 0.00002 0.00005 0.00000 -0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00003 0.00008 -0.00012 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00020 0.00001 -0.00021 0.00003 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00008 0.00000 -0.00009 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00005 -0.00028 0.00040 -0.00012 0.00017 -0.00008 -0.00010 -0.00004 -0.00001 0.00005 -0.00002 0.00004 -0.00002 0.00006 -0.00012 0.00006 0.00011 0.00050 -0.00061 -0.00003 0.00016 -0.00013 -0.00001 0.00016 -0.00015 0.00048 0.00022 -0.00069 0.00007 -0.00003 -0.00004 -0.00005 0.00011 -0.00006 0.00031 0.00012 -0.00043 -0.00003 0.00010 -0.00007 0.00004 -0.00004 0.00000 0.00001 0.00005 -0.00006 -0.00007 -0.00007 0.00003 0.00004 0.00007 0.00007 -0.00004 -0.00004 0.00029 0.00028 -0.00021 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 2.51592 2.45208 2.45159 2.63886 2.69212 2.79704 2.72671 2.70282 2.72436 2.74493 2.72783 2.74649 2.69933 2.70548 2.72423 2.72704 2.72679 2.68479 2.71341 2.70291 2.68473 2.62837 2.06659 2.05663 2.61377 2.06367 2.06970 2.67364 2.64398 2.06890 2.64352 2.06619 2.06404 2.64222 2.06375 2.69562 2.06926 2.06867 2.10354 2.07967 2.09997 2.13119 2.05750 2.09450 2.10854 2.07096 2.10368 2.09468 2.08144 2.10707 2.06761 2.05933 2.15625 2.10382 2.06016 2.11920 2.05296 2.04104 2.18918 2.09042 2.08452 2.10824 2.09050 2.15374 2.03895 2.10079 2.05349 2.12891 2.13347 2.09082 2.05889 2.11740 2.06826 2.09753 2.08629 2.05615 2.14074 2.11806 2.06716 2.09797 2.15635 2.00429 2.12254 2.10609 2.08335 2.09375 2.11859 2.08717 2.07742 2.10511 2.05941 2.11867 2.08324 2.06054 2.13940 2.10220 2.09040 2.09059 2.09450 2.09449 2.09420 3.14156 -0.00003 0.00001 -3.14158 -3.14157 0.00003 -0.00002 3.14158 3.14092 -0.00067 -0.00064 3.14094 -0.00002 3.14158 3.14158 -0.00001 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 0.00001 3.14154 -3.14158 -0.00005 0.00002 -3.14157 -3.14157 0.00003 0.00000 -3.14159 3.14159 0.00000 0.00002 3.14159 -3.14157 0.00000 -3.14158 0.00000 0.00001 -3.14159 0.00001 -3.14155 -3.14152 0.00011 -3.14156 0.00003 -0.00004 3.14156 -0.00001 3.14159 3.14157 -0.00001 0.00002 -3.14157 -3.14157 0.00002 0.00001 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -0.00003 3.14153 3.14159 -0.00004 0.00000 3.14159 -3.14158 0.00000 -3.14158 0.00002 0.00001 -3.14158 -0.00003 3.14155 3.14156 -0.00004 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000047 0.001597 0.000281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.789411e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 16 16 17 18 19 19 20 20 21 22 22 23 23 24 4 5 5 9 13 18 7 8 9 10 11 12 14 16 15 18 17 19 13 20 22 15 25 26 17 27 28 21 21 29 23 30 31 24 32 24 33 34 1.3313 1.2977 1.2973 1.3964 1.4246 1.4801 1.4428 1.4303 1.4416 1.4525 1.4436 1.4534 1.4284 1.4316 1.4415 1.4429 1.4429 1.4207 1.4358 1.4303 1.4206 1.3908 1.0936 1.0883 1.3831 1.092 1.0952 1.4145 1.3992 1.0948 1.3989 1.0934 1.0923 1.3982 1.0921 1.4264 1.095 1.0947 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0001|-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 1 1 9 2 2 3 7 7 8 6 6 10 6 6 12 4 4 6 7 7 15 7 7 17 8 8 13 4 4 12 8 8 15 10 10 14 9 9 17 11 11 16 5 5 10 11 11 21 12 12 23 18 18 19 13 13 24 20 20 24 22 22 23 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 9 13 13 3 18 18 8 9 9 10 11 11 12 14 14 6 16 16 15 18 18 17 19 19 13 20 20 12 22 22 15 25 25 14 26 26 17 27 27 16 28 28 10 21 21 21 29 29 23 30 30 19 31 31 24 32 32 24 33 33 23 34 34 120.5301 119.1514 120.3185 122.1343 117.8552 120.0105 120.811 118.6515 120.5374 120.0051 119.2682 120.7267 118.4595 117.9952 123.5453 120.5381 118.0381 121.4237 117.6418 116.9205 125.4378 119.7625 119.4386 120.7989 119.779 123.4009 116.82 120.3674 117.6539 121.9787 122.2353 119.8021 117.9626 121.3116 118.4742 120.2142 119.5373 117.7994 122.6633 121.3567 118.4303 120.213 123.5225 114.8251 121.6524 120.6661 119.369 119.9649 121.3891 119.5798 119.0311 120.5958 117.9889 121.4153 119.3623 118.0547 122.583 120.4449 119.7734 119.7817 120.0051 120.0027 119.9923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 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 1 1 13 13 1 1 9 9 2 2 3 3 8 8 9 9 7 7 9 9 7 7 8 8 6 6 11 11 6 6 10 10 6 6 14 14 6 6 12 12 4 4 6 6 7 7 18 18 7 7 15 15 7 7 19 19 7 7 17 17 8 8 20 20 8 8 13 13 4 4 12 12 8 8 25 25 9 9 27 27 5 5 10 10 11 11 29 29 12 12 30 30 13 13 32 32 20 20 33 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 9 9 9 9 13 13 13 13 18 18 18 18 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 19 19 19 19 13 13 13 13 20 20 20 20 22 22 22 22 15 15 15 15 17 17 17 17 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 6 16 6 16 12 22 12 22 10 21 10 21 10 11 10 11 12 14 12 14 4 16 4 16 15 18 15 18 17 19 17 19 13 20 13 20 15 25 15 25 17 27 17 27 14 26 14 26 5 21 5 21 16 28 16 28 21 29 21 29 4 22 4 22 23 30 23 30 24 32 24 32 10 26 10 26 11 28 11 28 19 31 19 31 18 31 18 31 24 33 24 33 23 34 23 34 22 34 22 180.0025 0.0024 -0.0012 -180.0013 -180.0024 -0.0025 0.0013 180.0013 179.9449 -0.0547 -0.0246 179.9758 -0.001 179.9992 179.9991 -0.0007 180.0009 0.0003 0.0007 180.0002 180.0001 0.0002 0.0002 180.0003 0.0005 179.9969 -179.9996 -0.0033 0.001 -179.9986 -179.9989 0.0016 -0.0006 -180.0007 179.9999 -0.0001 0.0008 179.9997 -179.9998 -0.0009 -179.9998 0.0002 0.0001 -179.9999 0.0006 -179.9976 -179.9954 0.0064 -179.9973 0.0022 -0.0013 179.9982 -0.0007 179.9996 179.9988 -0.0009 0.0014 -179.9986 -179.9982 0.0019 -0.0004 -180.0003 -180.0003 -0.0002 180.0003 -0.0001 0.0002 -180.0002 180.0003 0.0 0.0002 -180.0001 -0.0013 179.9968 179.9998 -0.002 0.0001 179.9999 -179.9999 -0.0001 -179.9998 0.0003 0.0007 -179.9992 -0.0025 179.9974 179.9975 -0.0026 -0.0002 -180.0002 180.0003 0.0002 -0.0001 -180.0002 180.0001 0.0001 0.0001 -179.9998 180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.21489999999983 AuxInfo=1/0/N:23,24,20,22,19,17,14,15,21,16,11,12,8,10,13,18,9,7,6,4,5,1,2,3/E:(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:34O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s3;;s6;s6;s4s6;s7;s7;s8;s4s12;s8;s10s14;s9;s11s16;s5s10;s11;s12;s18s19;s13;s20;s22s23;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.481298 0.000000 8.692126 2.199480 0.000000 1.288315 8.419623 7.487884 0.000000 8.474983 1.251061 1.251215 7.356101 0.000000 3.598921 6.013984 5.093649 2.427890 4.929911 0.000000 4.746287 4.735631 4.180086 3.710597 3.756176 1.421015 0.000000 4.111250 6.379595 4.989297 2.822948 5.175604 1.413816 2.471247 0.000000 2.312850 7.168720 6.450285 1.387848 6.169827 1.410674 2.433445 2.448380 0.000000 6.017488 3.592283 2.771561 4.880421 2.476773 2.453345 1.411161 2.862673 3.728427 0.000000 4.945348 4.920125 4.980639 4.198644 4.230455 2.463002 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0.33386 0.94670 0.84465 0.84416 -0.06558 0.02791 0.20268 1.17435 0.81386 0.74863 0.58917 0.93909 0.94092 0.74274 0.19682 0.13201 0.23953 1.17430 0.81386 0.75200 0.56084 0.94222 0.96577 0.73707 0.07537 0.14981 0.22575 1.17432 0.81397 0.75139 0.55607 0.94876 0.94464 0.74427 0.12464 0.15004 0.21691 1.17433 0.81392 0.75018 0.59954 0.93422 0.94693 0.75343 0.15580 0.11975 0.24063 1.17421 0.81377 0.75891 0.35488 0.90354 0.86694 0.86440 -0.08624 -0.05351 0.21863 1.17432 0.81394 0.74927 0.56857 0.92406 0.95068 0.76384 0.06918 0.21863 0.24676 1.17433 0.81398 0.74998 0.56775 0.93386 0.93615 0.76174 0.04794 0.13300 0.23562 1.17434 0.81394 0.75321 0.58903 0.97951 0.92097 0.73290 0.16579 0.10036 0.20977 1.17432 0.81399 0.75263 0.54221 0.92123 0.96598 0.75125 0.09819 0.13521 0.21880 1.17438 0.81404 0.75581 0.53453 0.92883 0.95036 0.74551 0.01766 0.10725 0.23324 1.17437 0.81407 0.75603 0.54461 0.95609 0.92489 0.74845 0.13218 -0.05930 0.23303 0.52157 0.24442 0.51119 0.17701 0.51006 0.18445 0.51777 0.22097 0.51768 0.22504 0.52036 0.24456 0.51004 0.19805 0.51019 0.18536 0.51886 0.23857 0.51865 0.23400 4.3561 -0.9921 0.0024 4.4676 -148.8403 -127.4729 -139.2218 32.1881 -0.0094 0.0036 -10.3286 11.0388 -0.7102 32.1881 -0.0094 0.0036 227.2617 -14.1498 -0.0111 11.5344 -34.8110 0.0843 -12.9595 -0.3164 0.0183 -0.0062 -7941.6923 -2379.6211 -144.9078 660.6012 -0.3446 250.9241 0.0252 0.0081 -0.0007 -1780.8499 -1346.4550 -490.1518 0.0943 -0.0042 -48.9994 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 0 304.21489999999983 AuxInfo=1/0/N:23,24,20,22,19,17,14,15,21,16,11,12,8,10,13,18,9,7,6,4,5,1,2,3/E:(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:34O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s3;;s6;s6;s4s6;s7;s7;s8;s4s12;s8;s10s14;s9;s11s16;s5s10;s11;s12;s18s19;s13;s20;s22s23;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.689172 0.000000 9.021748 2.271084 0.000000 1.331303 8.598630 7.778084 0.000000 8.694595 1.297690 1.297279 7.538435 0.000000 3.684210 6.169763 5.337613 2.464523 5.078675 0.000000 4.849572 4.845907 4.369616 3.765279 3.861445 1.442787 0.000000 4.209265 6.575712 5.255469 2.878008 5.348140 1.430287 2.498267 0.000000 2.368770 7.322625 6.713605 1.396406 6.330427 1.441599 2.480808 2.493840 0.000000 6.157952 3.719859 2.926944 4.971214 2.575232 2.507471 1.452511 2.901909 3.814039 0.000000 5.024001 4.991896 5.153941 4.235730 4.319102 2.490389 1.443568 3.806530 2.839770 2.517214 0.000000 3.688004 8.022800 6.609886 2.481767 6.784282 2.477742 3.811182 1.453372 2.855580 4.354818 4.967191 0.000000 2.376895 8.916836 7.745707 1.424614 7.744540 2.848077 4.290205 2.499318 2.447026 5.197307 5.126168 1.435796 0.000000 5.636217 5.774782 4.122523 4.304947 4.486189 2.450275 2.839847 1.428357 3.780416 2.468998 4.283239 2.539055 3.830653 0.000000 6.445881 4.388021 2.798318 5.145975 3.096710 2.842905 2.475954 2.468573 4.284411 1.441462 3.809540 3.813416 4.967198 1.390817 0.000000 2.748124 7.413532 7.240461 2.424637 6.613310 2.505935 2.880122 3.809918 1.431612 4.332601 2.464144 4.286815 3.740669 4.956119 5.167614 0.000000 4.131142 6.393282 6.579056 3.688609 5.761395 2.865208 2.496748 4.295201 2.432067 3.831091 1.442888 5.131095 4.878246 5.140730 4.972030 1.383141 0.000000 7.316110 2.381119 2.407181 6.217757 1.480141 3.798011 2.467718 4.342860 4.947704 1.442923 2.843747 5.794752 6.582905 3.820106 2.563551 5.143308 4.286635 0.000000 6.410608 4.081888 4.839903 5.656266 3.747439 3.786241 2.473474 4.971438 4.260418 2.883981 1.420659 6.246919 6.518971 5.145872 4.323839 3.757551 2.489850 2.444049 0.000000 4.818031 8.797092 7.105434 3.758385 7.513183 3.814429 5.034604 2.539036 4.283292 5.299106 6.292706 1.430293 2.441389 3.030046 4.420639 5.713416 6.548624 6.729315 7.505561 0.000000 7.416460 2.683834 3.634355 6.494501 2.439217 4.286861 2.844302 5.182275 5.120932 2.495007 2.450244 6.587190 7.132662 4.962233 3.844984 4.914144 3.771277 1.414526 1.399197 7.688316 0.000000 2.734154 10.317938 9.064653 2.434424 9.129053 4.267869 5.709244 3.814673 3.721307 6.598674 6.494785 2.498050 1.420642 5.034864 6.268437 4.857555 6.109013 7.995532 7.900912 2.834406 8.550119 0.000000 4.997075 10.190625 8.498734 4.232231 8.909096 4.943370 6.265713 3.814643 5.102556 6.654811 7.430400 2.467153 2.808067 4.428299 5.818535 6.485430 7.494169 8.092748 8.712541 1.398884 8.996757 2.446244 0.000000 4.132327 10.887179 9.392171 3.716346 9.641116 5.129616 6.553226 4.319287 4.878908 7.218453 7.520307 2.866617 2.433321 5.270020 6.620233 6.127405 7.307908 8.655650 8.889517 2.452249 9.382676 1.398185 1.426375 0.000000 6.284520 6.418361 4.503427 4.970176 5.122038 3.446619 3.933210 2.188336 4.674802 3.444645 5.376694 2.787378 4.211053 1.093586 2.134633 5.937686 6.210395 4.694610 6.209459 2.719785 5.929893 5.207947 4.068201 5.147729 0.000000 7.518337 4.046441 2.053840 6.209621 2.773828 3.931226 3.460056 3.450927 5.372742 2.181320 4.690284 4.691615 5.938514 2.154599 1.088331 6.230152 5.945283 2.805527 4.968145 5.068703 4.210284 7.183522 6.456565 7.399972 2.451411 0.000000 2.364008 8.455641 8.332396 2.610944 7.690387 3.474586 3.971252 4.660740 2.168017 5.423750 3.470658 4.876481 4.033761 5.906709 6.220838 1.092035 2.176233 6.215810 4.662804 6.262203 5.901385 4.900475 6.841752 6.260730 6.835930 7.292661 0.000000 4.785854 6.782460 7.282392 4.575498 6.334335 3.960263 3.478395 5.390360 3.431437 4.701528 2.187734 6.200174 5.852006 6.205893 5.941732 2.153419 1.095231 4.904014 2.703987 7.623571 4.098796 7.009656 8.529453 8.263069 7.283511 6.865102 2.523797 0.000000 6.833282 4.697712 5.779678 6.256415 4.604064 4.664952 3.464546 5.939012 4.888518 3.978780 2.177715 7.142677 7.263705 6.211429 5.418521 4.090383 2.711433 3.435004 1.094802 8.452135 2.164847 8.601516 9.607289 9.676585 7.283800 6.049541 4.817872 2.463058 0.000000 5.804794 8.418558 6.546167 4.658697 7.121052 4.197377 5.205629 2.782501 4.955753 5.164238 6.573265 2.187498 3.440331 2.715431 4.051552 6.377291 7.044879 6.535429 7.658651 1.093375 7.641317 3.927572 2.153331 3.436810 2.042775 4.493575 7.043358 8.138132 8.670167 0.000000 8.459684 2.257113 3.872445 7.571070 2.576571 5.378865 3.936167 6.243733 6.190056 3.466116 3.448647 7.661116 8.224921 5.925283 4.714970 5.891433 4.664890 2.155020 2.178075 8.729934 1.092267 9.642354 10.054473 10.468215 6.840032 4.898339 6.832328 4.810585 2.515401 8.629747 0.000000 2.340600 11.008245 9.904766 2.612536 9.866078 4.853600 6.260587 4.660129 4.006848 7.300283 6.846471 3.467126 2.161075 5.967131 7.128255 4.892796 6.235957 8.647526 8.267125 3.925758 9.058509 1.092092 3.454515 2.189103 6.231640 8.092416 4.690518 7.021383 8.857654 5.019082 10.143990 0.000000 6.063902 10.847392 9.017780 5.327135 9.552746 5.923824 7.189369 4.698860 6.175314 7.438214 8.413600 3.455158 3.903044 5.082521 6.460701 7.568748 8.548129 8.856892 9.656073 2.162661 9.847677 3.434615 1.094981 2.187479 4.515212 6.964337 7.936729 9.594449 10.583953 2.473223 10.883464 4.361906 0.000000 4.777572 11.980849 10.464427 4.596594 10.732624 6.195515 7.626769 5.413956 5.846067 8.312839 8.551688 3.961241 3.429301 6.342407 7.702056 7.020862 8.256838 9.749515 9.934903 3.440264 10.462282 2.164233 2.189497 1.094671 6.159282 8.458984 7.037938 9.171978 10.692939 4.333433 11.549700 2.533832 2.517457 0.000000 0.5120363 0.1594164 0.1215678 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= 250 251 251 251 252 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 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= 13530 NPrTT= 71410 LenC2= 11617 LenP2D= 37998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.26D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 251 251 251 251 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1063.26343163669 -1063.42560114045 -0.162169503758 -1063.48020451322 -0.054603372775 -1061.13241316266 2.347791350564 -1063.24751222720 -2.115099064542 -1061.60671826098 1.640793966221 -1063.68966826036 -2.082949999385 -1063.72191810290 -0.032249842539 -1063.73454925308 -0.012631150179 -1063.74301126752 -0.008462014441 -1063.74424591065 -0.001234643129 -1063.74428147417 -0.000035563517 -1063.74429125683 -0.000009782663 -1063.74429345226 -0.000002195431 -1063.74429143670 0.000002015568 -1063.74428897283 0.000002463868 -1063.74451565109 -0.000226678265 -1063.74453445319 -0.000018802094 -1063.74453305863 0.000001394559 -1063.74453443236 -0.000001373735 -1063.74453449192 -0.000000059554 -1063.74453449475 -0.000000002834 -1063.74453449628 -0.000000001529 -1063.74453449647 -0.000000000195 -1063.74453449651 -0.000000000038 -1063.74453449652 -0.000000000010 -1063.74453450 26 1.060559819402e+03 -6.270836072543e+03 2.250940569946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224538 IEndB= 224538 NGot= 402653184 MDV= 402513147 LenX= 402513147 LenY= 402445106 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.71380554e+00 -3.90335927e-01 9.47564546e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.026672461 -0.033648798 -0.000023088 -0.057899749 -0.013631735 -0.000063661 0.004077620 0.057522288 -0.000007038 -0.021801948 0.003656730 0.000056912 0.012953736 -0.015403962 0.000095832 -0.001509791 0.004475221 -0.000013356 0.006759560 -0.001615339 -0.000006712 -0.005744841 0.009161567 0.000022547 0.008888921 0.001672800 -0.000012130 -0.011134579 0.013508551 0.000015925 -0.010050041 0.001783879 0.000012427 0.003097979 0.005523038 -0.000039353 0.010042313 0.007225566 -0.000004719 -0.003331820 -0.001627076 -0.000006782 0.054761176 0.037582720 0.000014710 -0.017976775 -0.028923641 -0.000000354 0.027993274 -0.016540670 -0.000011290 -0.005786617 -0.021161844 -0.000053826 -0.011146158 -0.001394725 -0.000003343 0.003174036 0.011196730 0.000048020 -0.009585645 -0.018340421 0.000016060 0.019477889 -0.004415378 -0.000008182 -0.016234207 0.019293882 -0.000037365 0.011001754 -0.014619325 0.000012156 0.003569620 0.003269968 -0.000002360 -0.016968313 -0.005307351 -0.000005632 0.007753013 0.001819319 -0.000000855 -0.003396037 -0.003463055 0.000002937 0.000455210 -0.004817487 0.000006801 -0.005987989 0.002294692 -0.000005373 -0.004555205 0.007093030 -0.000006569 -0.005104790 -0.007199168 0.000000221 0.001415530 0.005935255 0.000006348 0.006120415 -0.000905263 0.000001097 0.057899749 0.014132542 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1063.77599746298 -1063.77654761829 -0.000550155306 -1063.77654383652 0.000003781766 -1063.77652115089 0.000022685637 -1063.77654815123 -0.000027000343 -1063.77676190878 -0.000213757551 -1063.77676686145 -0.000004952674 -1063.77673640945 0.000030452000 -1063.77676795799 -0.000031548539 -1063.77677028995 -0.000002331959 -1063.77677041615 -0.000000126195 -1063.77677041852 -0.000000002374 -1063.77677041875 -0.000000000224 -1063.77677041878 -0.000000000036 -1063.77677041878 -0.000000000001 -1063.77677042 15 1.058821541618e+03 -6.199664775260e+03 2.216406809132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224538 IEndB= 224538 NGot= 402653184 MDV= 402513147 LenX= 402513147 LenY= 402445106 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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.792299 -18.790662 -18.770898 -14.204991 -14.148969 -9.981300 -9.980333 -9.978914 -9.960661 -9.958810 -9.957546 -9.955909 -9.954283 -9.952990 -9.940077 -9.940063 -9.938278 -9.938040 -9.937765 -9.937564 -9.936806 -9.935766 -9.933312 -9.926644 -1.099979 -1.027268 -0.942871 -0.857342 -0.832183 -0.806861 -0.787819 -0.778147 -0.739637 -0.734335 -0.710307 -0.703698 -0.693850 -0.655191 -0.621052 -0.613431 -0.600895 -0.569713 -0.563485 -0.548732 -0.528671 -0.502696 -0.493858 -0.484906 -0.471438 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22.047242 22.045466 15.953967 15.952189 15.952573 15.953797 15.952791 15.951546 15.952119 15.952728 15.952284 15.953354 15.953245 15.953456 15.953728 15.953456 15.955319 15.955515 15.953228 15.953741 15.953005 2.483370 2.336854 2.812117 1.712586 1.648225 1.634838 1.642281 1.771216 1.706707 1.698651 1.684743 1.807028 1.704834 1.887932 1.603460 1.706175 1.544708 1.553310 1.763218 1.565196 1.417813 1.681221 1.761363 1.641165 1.544767 1.526369 1.671826 1.715173 1.298760 1.687972 1.857538 1.848850 1.440856 1.403886 1.485351 1.682134 1.072151 1.466226 1.441582 1.499153 1.052348 1.467111 1.454276 1.051929 1.608646 1.181760 1.585478 1.143336 1.636294 1.255040 2.009568 1.470211 2.373075 1.268621 2.597714 2.423547 1.863204 2.079179 2.127608 1.466103 1.466348 1.633212 1.557716 1.823893 1.645689 1.853707 2.614598 2.204855 1.874610 1.896883 1.293577 1.641910 1.779255 1.185468 1.396733 1.639174 1.685703 1.638272 2.119045 1.587734 1.794305 1.681320 2.007242 1.533317 1.584303 1.833658 1.523054 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3.012690 2.996675 2.881805 3.121166 3.043598 3.566220 2.959764 3.157520 3.013304 3.798744 3.327034 4.753292 5.050312 5.292235 57.413458 57.407341 57.408021 57.406317 57.409470 57.400376 57.407790 57.410586 57.405344 57.415853 57.401564 57.403214 57.408054 57.399025 57.397483 57.390327 57.391071 57.389582 57.380951 80.066432 80.067516 105.850897 105.845935 105.837679 1.058821541618D+03 PT4767S Sat Jul 1 05:08:09 2017 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 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.286916 -0.202775 -0.216798 -0.106134 0.027520 0.149216 0.097314 0.420504 0.138299 0.199774 0.515506 0.234258 0.115688 -0.517132 -0.397001 -0.425003 -0.488727 0.184465 -0.479253 -0.354363 -0.439832 -0.373804 -0.261597 -0.224412 0.234013 0.311799 0.305492 0.261255 0.257282 0.235074 0.291917 0.304454 0.242566 0.247351 0.00000 -9.98130 -9.98033 -9.97891 -9.96066 -9.95881 -9.95755 -9.95591 -9.95428 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258 259 260 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79230 -18.79066 -18.77090 -14.20499 -14.14897 -9.98130 -9.98033 -9.97891 -9.96066 -9.95881 -9.95755 -9.95591 -9.95428 -9.95299 -9.94008 -9.94006 -9.93828 -9.93804 -9.93776 -9.93756 -9.93681 -9.93577 -9.93331 -9.92664 -1.09998 -1.02727 -0.94287 -0.85734 -0.83218 -0.80686 -0.78782 -0.77815 -0.73964 -0.73433 -0.71031 -0.70370 -0.69385 -0.65519 -0.62105 -0.61343 -0.60089 -0.56971 -0.56349 -0.54873 -0.52867 -0.50270 -0.49386 -0.48491 -0.47144 -0.46322 -0.46182 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0.21532 0.24642 1.17435 0.81400 0.75034 0.56966 0.93237 0.92856 0.76089 0.04509 0.13027 0.23836 1.17437 0.81396 0.75352 0.60335 0.97947 0.90802 0.73063 0.15690 0.11128 0.21350 1.17436 0.81401 0.75346 0.55566 0.90933 0.96537 0.74726 0.09976 0.12553 0.22116 1.17441 0.81407 0.75493 0.55163 0.92263 0.93847 0.74191 0.01783 0.10638 0.23654 1.17441 0.81411 0.75546 0.56408 0.94846 0.91142 0.74309 0.13015 -0.05096 0.23716 0.51736 0.25223 0.50581 0.18287 0.50597 0.18631 0.51420 0.22834 0.51422 0.22972 0.51751 0.25170 0.50530 0.20219 0.50608 0.18675 0.51466 0.24785 0.51418 0.24352 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 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.301738 -0.216288 -0.225304 -0.135696 0.016445 0.137302 0.050144 0.396140 0.135839 0.290855 0.493087 0.243762 0.128206 -0.430256 -0.459486 -0.414272 -0.470692 0.205861 -0.476108 -0.343908 -0.445004 -0.365910 -0.258806 -0.227391 0.230404 0.311320 0.307723 0.257452 0.256067 0.230793 0.292508 0.307165 0.237482 0.242304 0.00000 1.76384858e+00 -3.38164553e-01 2.94856302e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4833 -0.8595 0.0007 4.5649 -151.3871 -127.7168 -140.5556 33.2027 -0.0054 -0.0012 -11.5006 12.1697 -0.6691 33.2027 -0.0054 -0.0012 247.0457 -14.1843 -0.0425 13.4190 -35.5122 0.0257 -12.2626 -0.3665 -0.0174 0.0027 -8384.5679 -2457.6366 -147.5104 715.8179 -0.2627 288.6660 -0.0480 0.0087 -0.0350 -1857.7411 -1410.9504 -505.8944 -0.0077 0.0297 -42.4480 0 -1063.7767704 6.059E-9 7.837E-5 -8.550418,9.0478843,-0.4974663,24.6853644,-0.0040165,-0.0008772 C01 [X(C19H10N2O3)] 1.7638486 -0.3381646 0.0002949 @ 0.000033997 -0.000089868 0.000002913 0.000101401 0.000172354 0.000025654 -0.000066701 0.000102501 0.000024087 -0.000005355 0.000082155 -0.000006891 -0.000141239 -0.000290794 -0.000070034 0.000021520 0.000020729 0.000000837 -0.000059065 0.000027906 -0.000001050 0.000058622 -0.000050709 -0.000000501 0.000034935 0.000000118 0.000001211 0.000045085 -0.000240801 0.000003235 0.000100330 0.000088678 0.000000194 -0.000013089 0.000060240 0.000000830 -0.000011598 -0.000064775 0.000001644 -0.000004547 0.000072424 0.000000121 -0.000049929 0.000023833 0.000000494 0.000013356 -0.000034858 0.000000433 -0.000018188 -0.000053555 0.000000358 -0.000130502 0.000449366 0.000014644 -0.000131232 0.000022251 -0.000001147 -0.000027821 0.000013915 -0.000000556 0.000053986 -0.000255582 0.000004364 0.000021596 -0.000031273 0.000000432 -0.000037954 0.000048681 0.000000042 0.000048620 -0.000069804 -0.000000074 0.000019669 0.000004338 -0.000000305 0.000090124 0.000043666 0.000000210 -0.000018138 -0.000025031 -0.000000190 0.000016666 -0.000015989 -0.000000098 -0.000006415 -0.000005321 -0.000000628 0.000006509 0.000011989 0.000000181 0.000021506 -0.000037911 -0.000000229 0.000011025 0.000004225 -0.000000180 0.000006409 0.000015825 0.000000088 0.000016416 0.000001076 -0.000000087 304.21489999999983 AuxInfo=1/0/N:23,24,20,22,19,17,14,15,21,16,11,12,8,10,13,18,9,7,6,4,5,1,2,3/E:(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:34O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s3;;s6;s6;s4s6;s7;s7;s8;s4s12;s8;s10s14;s9;s11s16;s5s10;s11;s12;s18s19;s13;s20;s22s23;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000126399 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C19H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.21489999999983 0 1 AuxInfo=1/0/N:23,24,20,22,19,17,14,15,21,16,11,12,8,10,13,18,9,7,6,4,5,1,2,3/E:(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:34O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s3;;s6;s6;s4s6;s7;s7;s8;s4s12;s8;s10s14;s9;s11s16;s5s10;s11;s12;s18s19;s13;s20;s22s23;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11054.inp" -scrdir="/scratch/" chk=000126399-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 000126399 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000425 0.000081 0.003276 0.000708 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.424959e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1860.6596431432 260 616 260 81 81 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 0 304.21489999999983 AuxInfo=1/0/N:23,24,20,22,19,17,14,15,21,16,11,12,8,10,13,18,9,7,6,4,5,1,2,3/E:(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:34O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s3;;s6;s6;s4s6;s7;s7;s8;s4s12;s8;s10s14;s9;s11s16;s5s10;s11;s12;s18s19;s13;s20;s22s23;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.689172 0.000000 9.021748 2.271083 0.000000 1.331304 8.598630 7.778084 0.000000 8.694595 1.297690 1.297279 7.538434 0.000000 3.684210 6.169764 5.337614 2.464522 5.078676 0.000000 4.849573 4.845906 4.369615 3.765279 3.861444 1.442787 0.000000 4.209265 6.575712 5.255469 2.878007 5.348140 1.430287 2.498267 0.000000 2.368770 7.322626 6.713605 1.396405 6.330427 1.441598 2.480809 2.493839 0.000000 6.157952 3.719860 2.926943 4.971214 2.575231 2.507472 1.452511 2.901909 3.814040 0.000000 5.024001 4.991896 5.153941 4.235730 4.319102 2.490389 1.443568 3.806531 2.839771 2.517215 0.000000 3.688004 8.022800 6.609886 2.481767 6.784282 2.477742 3.811182 1.453373 2.855580 4.354819 4.967192 0.000000 2.376895 8.916837 7.745707 1.424615 7.744540 2.848077 4.290206 2.499318 2.447026 5.197308 5.126169 1.435796 0.000000 5.636217 5.774782 4.122523 4.304947 4.486189 2.450275 2.839847 1.428358 3.780416 2.468997 4.283239 2.539056 3.830653 0.000000 6.445881 4.388022 2.798318 5.145975 3.096710 2.842905 2.475954 2.468573 4.284410 1.441462 3.809540 3.813416 4.967197 1.390816 0.000000 2.748124 7.413532 7.240461 2.424636 6.613310 2.505934 2.880122 3.809918 1.431612 4.332601 2.464144 4.286815 3.740669 4.956119 5.167613 0.000000 4.131141 6.393283 6.579056 3.688608 5.761395 2.865208 2.496748 4.295201 2.432067 3.831091 1.442888 5.131095 4.878245 5.140730 4.972029 1.383141 0.000000 7.316110 2.381119 2.407180 6.217757 1.480141 3.798011 2.467718 4.342860 4.947704 1.442923 2.843747 5.794752 6.582905 3.820105 2.563550 5.143308 4.286635 0.000000 6.410608 4.081889 4.839902 5.656266 3.747439 3.786241 2.473474 4.971437 4.260418 2.883981 1.420659 6.246919 6.518971 5.145871 4.323839 3.757551 2.489850 2.444050 0.000000 4.818031 8.797093 7.105435 3.758386 7.513183 3.814430 5.034604 2.539037 4.283292 5.299107 6.292707 1.430293 2.441389 3.030047 4.420639 5.713416 6.548624 6.729315 7.505561 0.000000 7.416460 2.683834 3.634354 6.494501 2.439217 4.286861 2.844302 5.182275 5.120932 2.495007 2.450244 6.587190 7.132662 4.962232 3.844983 4.914144 3.771278 1.414527 1.399197 7.688316 0.000000 2.734155 10.317939 9.064654 2.434425 9.129053 4.267869 5.709245 3.814674 3.721307 6.598675 6.494786 2.498050 1.420642 5.034864 6.268436 4.857556 6.109013 7.995532 7.900912 2.834405 8.550119 0.000000 4.997076 10.190625 8.498735 4.232232 8.909096 4.943371 6.265713 3.814644 5.102556 6.654811 7.430401 2.467154 2.808067 4.428300 5.818535 6.485431 7.494169 8.092748 8.712541 1.398884 8.996758 2.446244 0.000000 4.132327 10.887179 9.392171 3.716346 9.641116 5.129616 6.553226 4.319287 4.878908 7.218452 7.520307 2.866616 2.433320 5.270020 6.620232 6.127404 7.307907 8.655649 8.889517 2.452249 9.382676 1.398185 1.426375 0.000000 6.284520 6.418361 4.503427 4.970176 5.122038 3.446619 3.933209 2.188336 4.674802 3.444644 5.376695 2.787379 4.211053 1.093586 2.134632 5.937686 6.210394 4.694609 6.209459 2.719786 5.929892 5.207947 4.068201 5.147729 0.000000 7.518337 4.046442 2.053841 6.209621 2.773828 3.931227 3.460055 3.450927 5.372741 2.181320 4.690284 4.691615 5.938514 2.154598 1.088331 6.230152 5.945283 2.805527 4.968146 5.068703 4.210284 7.183522 6.456565 7.399972 2.451410 0.000000 2.364008 8.455642 8.332396 2.610944 7.690386 3.474585 3.971252 4.660739 2.168016 5.423750 3.470658 4.876480 4.033761 5.906708 6.220838 1.092035 2.176232 6.215810 4.662803 6.262203 5.901385 4.900475 6.841753 6.260730 6.835930 7.292660 0.000000 4.785854 6.782460 7.282391 4.575498 6.334335 3.960262 3.478395 5.390360 3.431437 4.701528 2.187734 6.200174 5.852006 6.205893 5.941732 2.153419 1.095231 4.904014 2.703987 7.623572 4.098797 7.009657 8.529453 8.263069 7.283511 6.865102 2.523797 0.000000 6.833281 4.697712 5.779677 6.256414 4.604064 4.664951 3.464546 5.939012 4.888518 3.978780 2.177714 7.142677 7.263705 6.211429 5.418521 4.090382 2.711433 3.435004 1.094802 8.452135 2.164847 8.601516 9.607290 9.676584 7.283800 6.049541 4.817872 2.463058 0.000000 5.804795 8.418558 6.546167 4.658697 7.121052 4.197377 5.205629 2.782501 4.955753 5.164238 6.573266 2.187499 3.440331 2.715431 4.051552 6.377291 7.044879 6.535428 7.658651 1.093376 7.641317 3.927573 2.153331 3.436810 2.042775 4.493574 7.043358 8.138132 8.670167 0.000000 8.459684 2.257114 3.872445 7.571069 2.576571 5.378865 3.936166 6.243732 6.190056 3.466116 3.448647 7.661117 8.224921 5.925283 4.714970 5.891432 4.664890 2.155020 2.178075 8.729934 1.092267 9.642354 10.054473 10.468215 6.840032 4.898339 6.832328 4.810585 2.515401 8.629746 0.000000 2.340601 11.008246 9.904767 2.612537 9.866078 4.853600 6.260588 4.660129 4.006848 7.300284 6.846472 3.467126 2.161075 5.967132 7.128255 4.892796 6.235957 8.647526 8.267126 3.925758 9.058510 1.092092 3.454515 2.189103 6.231641 8.092417 4.690518 7.021384 8.857654 5.019083 10.143990 0.000000 6.063903 10.847392 9.017780 5.327136 9.552746 5.923824 7.189370 4.698860 6.175314 7.438214 8.413601 3.455158 3.903044 5.082522 6.460701 7.568748 8.548129 8.856892 9.656073 2.162661 9.847677 3.434615 1.094980 2.187479 4.515212 6.964337 7.936729 9.594449 10.583953 2.473223 10.883464 4.361906 0.000000 4.777572 11.980849 10.464427 4.596595 10.732624 6.195516 7.626770 5.413957 5.846067 8.312839 8.551689 3.961240 3.429301 6.342408 7.702056 7.020862 8.256838 9.749515 9.934903 3.440264 10.462283 2.164233 2.189497 1.094672 6.159283 8.458984 7.037938 9.171978 10.692939 4.333434 11.549700 2.533832 2.517458 0.000000 C19H10N2O3 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 0 304.21489999999983 AuxInfo=1/0/N:23,24,20,22,19,17,14,15,21,16,11,12,8,10,13,18,9,7,6,4,5,1,2,3/E:(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:34O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s3;;s6;s6;s4s6;s7;s7;s8;s4s12;s8;s10s14;s9;s11s16;s5s10;s11;s12;s18s19;s13;s20;s22s23;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5120363 0.1594164 0.1215678 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= 13530 NPrTT= 71410 LenC2= 11617 LenP2D= 37998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.26D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 251 251 251 251 251 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1063.28742198348 -1063.40841889698 -0.120996913495 -1061.99579870601 1.412620190971 -1062.97527520913 -0.979476503127 -1063.70683226771 -0.731557058578 -1063.63155462908 0.075277638634 -1063.73749383523 -0.105939206158 -1063.76929850996 -0.031804674727 -1063.77384349424 -0.004544984281 -1063.77571659079 -0.001873096548 -1063.77657857870 -0.000861987911 -1063.77659280622 -0.000014227520 -1063.77659500132 -0.000002195095 -1063.77675103110 -0.000156029783 -1063.77675057597 0.000000455128 -1063.77675077097 -0.000000194996 -1063.77675111211 -0.000000341147 -1063.77675157154 -0.000000459428 -1063.77675157735 -0.000000005812 -1063.77675158631 -0.000000008956 -1063.77675158665 -0.000000000342 -1063.77675158677 -0.000000000118 -1063.77675158677 -0.000000000002 -1063.77675159 23 1.058821594117e+03 -6.199664697785e+03 2.216406708938e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754037. IVT= 224962 IEndB= 224962 NGot= 939524096 MDV= 363659720 LenX= 363659720 LenY= 363591679 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= 33930 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584539400. 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= 33930 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= 1.45D-14 1.00D-09 XBig12= 7.83D+03 8.25D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 4.40D+03 1.41D+01. 102 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 1.23D+01 2.41D-01. 102 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 1.13D-02 7.61D-03. 96 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 2.58D-06 1.72D-04. 28 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 2.23D-10 2.68D-06. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 5.92D-14 4.51D-08. 1 vectors produced by pass 7 Test12= 1.45D-14 1.00D-09 XBig12= 3.15D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 9.95D-14 Solved reduced A of dimension 535 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 526.993 0.170 288.958 -0.005 -0.010 82.704 1948.921 -304.742 869.679 -0.027 -0.064 128.274 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3743.400S Sat Jul 1 05:23:57 2017 -18.79230 -18.79066 -18.77090 -14.20499 -14.14897 -9.98130 -9.98033 -9.97891 -9.96066 -9.95881 -9.95755 -9.95591 -9.95428 -9.95299 -9.94008 -9.94007 -9.93828 -9.93804 -9.93777 -9.93756 -9.93680 -9.93577 -9.93331 -9.92665 -1.09998 -1.02727 -0.94287 -0.85734 -0.83218 -0.80686 -0.78782 -0.77815 -0.73964 -0.73433 -0.71031 -0.70370 -0.69385 -0.65519 -0.62105 -0.61343 -0.60089 -0.56971 -0.56349 -0.54873 -0.52867 -0.50270 -0.49386 -0.48491 -0.47144 -0.46322 -0.46182 -0.44804 -0.44386 -0.44141 -0.43185 -0.42383 -0.42337 -0.41524 -0.40638 -0.39471 -0.38849 -0.38647 -0.38100 -0.37030 -0.36276 -0.35315 -0.34133 -0.33390 -0.32838 -0.32427 -0.31782 -0.28371 -0.26512 -0.26221 -0.25849 -0.25288 -0.25084 -0.23966 -0.22913 -0.22520 -0.19567 -0.14889 -0.11444 -0.09416 -0.07318 -0.06261 -0.04235 -0.03619 0.02691 0.03744 0.05313 0.06329 0.08233 0.08822 0.08844 0.09158 0.10067 0.11186 0.12318 0.12733 0.13296 0.14026 0.14405 0.14491 0.15764 0.16213 0.16762 0.17224 0.18211 0.18621 0.19131 0.19740 0.20851 0.21057 0.21800 0.22561 0.22606 0.22998 0.23178 0.24590 0.25001 0.25748 0.26328 0.26467 0.27294 0.27467 0.28459 0.28666 0.29173 0.29980 0.30629 0.31022 0.31394 0.32075 0.32267 0.33077 0.33432 0.33462 0.34584 0.34672 0.34940 0.35245 0.35531 0.36230 0.36430 0.36881 0.37565 0.37819 0.38435 0.39246 0.39553 0.40543 0.40920 0.41318 0.41404 0.42915 0.44356 0.45451 0.45746 0.46267 0.47292 0.47693 0.48923 0.51764 0.52051 0.52433 0.53013 0.53246 0.55048 0.55537 0.57413 0.57720 0.58089 0.58618 0.58918 0.60435 0.60962 0.61077 0.62139 0.63439 0.65960 0.66644 0.66791 0.67257 0.68334 0.68954 0.69271 0.72274 0.73892 0.74348 0.75444 0.75635 0.77786 0.79525 0.81813 0.84239 0.87331 0.87888 0.89720 0.91012 0.92841 0.93485 0.94544 0.95415 0.96698 0.97083 0.97483 0.98362 0.99626 1.01274 1.03932 1.04658 1.06709 1.08001 1.10469 1.10862 1.13905 1.16067 1.16828 1.19700 1.21790 1.22648 1.25164 1.25332 1.27919 1.29824 1.36539 1.38494 1.39524 1.42902 1.44477 1.47106 1.50038 1.58880 1.66013 1.78405 22.20469 22.41456 22.48113 22.48944 22.53616 22.54870 22.57857 22.58431 22.61809 22.62129 22.65544 22.66493 22.69575 22.72901 22.73547 22.74898 22.75039 22.76847 22.80166 31.35195 31.44474 41.46333 41.51883 41.56947 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 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H -0.301735 -0.216291 -0.225303 -0.135639 0.016435 0.137341 0.050032 0.396280 0.135774 0.290849 0.493187 0.243800 0.128082 -0.430309 -0.459539 -0.414283 -0.470704 0.205967 -0.476127 -0.343932 -0.445031 -0.365903 -0.258800 -0.227395 0.230411 0.311322 0.307716 0.257454 0.256071 0.230792 0.292521 0.307168 0.237481 0.242305 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C C C C C C C C C C C C C -0.301735 -0.216291 -0.225303 -0.135639 0.016435 0.137341 0.050032 0.396280 0.135774 0.290849 0.493187 0.243800 0.128082 -0.199898 -0.148216 -0.106567 -0.213250 0.205967 -0.220056 -0.113140 -0.152510 -0.058735 -0.021319 0.014910 0.00000 -1.77147036e+00 2.95458231e-01 2.95012023e-04 5.26993385e+02 1.69737987e-01 2.88958135e+02 -4.58477613e-03 -9.61694229e-03 8.27041326e+01 -7.9303 -7.4538 -0.0006 0.0007 0.0008 3.5761 19.8412 47.3153 56.6852 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 19.6957 47.3145 56.6847 100.7554 130.9343 157.7541 169.4069 217.6570 252.8642 260.4602 287.5505 302.2023 340.4785 351.9940 365.0937 388.1685 427.0892 435.5309 465.4084 476.7811 505.3987 521.6344 522.3673 537.0343 560.0398 570.3168 587.4510 614.5879 641.9893 642.6843 676.6927 694.1035 696.5707 700.7025 726.6403 758.5334 779.3855 780.5630 801.3418 815.1053 828.1943 856.6964 871.8186 882.7725 886.4897 894.9112 973.9848 993.7109 994.0157 1001.7404 1004.8539 1006.5532 1027.4108 1046.9448 1093.6074 1129.6916 1135.2919 1153.6944 1173.9288 1175.5338 1185.5059 1192.5456 1199.7162 1247.6291 1253.7276 1260.0349 1299.4354 1321.5071 1338.0997 1343.5202 1388.6730 1396.6065 1405.5287 1418.5174 1428.2523 1432.7633 1458.2201 1488.5155 1493.4338 1506.2844 1551.1844 1571.8720 1591.6608 1598.7627 1612.8788 1623.9419 3141.4634 3144.8374 3148.8858 3154.6356 3161.1634 3173.3263 3188.4272 3188.8623 3190.8333 3216.9725 14.9989 7.7624 5.7193 4.9770 4.8731 8.0480 5.2076 4.7083 7.9829 5.3835 10.0775 4.7547 8.0171 4.9280 7.3836 9.8363 3.7254 7.8089 6.8476 3.6705 3.7120 4.8337 7.0064 7.6161 3.4937 6.5765 5.9824 4.7018 7.2490 7.2844 5.7695 7.4264 3.7808 4.5616 7.0669 3.0628 7.5174 1.4391 6.1323 3.5909 1.6334 1.6263 5.9493 1.5453 1.6482 6.3263 1.3734 5.4393 1.3285 1.3454 1.3292 1.3455 2.9874 3.1032 2.7141 1.7873 2.0531 2.4095 2.6375 1.2194 1.6277 2.1048 1.8686 2.5263 2.5713 1.5882 4.7421 3.0839 3.1911 3.4794 3.2082 4.7326 4.9619 3.6399 3.6037 3.5391 3.1075 5.4827 5.5412 3.8096 6.9912 5.9832 7.7406 7.0439 6.6284 7.0808 1.0865 1.0905 1.0906 1.0913 1.0905 1.0958 1.0941 1.0950 1.0962 1.0934 0.0034 0.0102 0.0108 0.0298 0.0492 0.1180 0.0881 0.1314 0.3007 0.2152 0.4909 0.2558 0.5476 0.3597 0.5799 0.8732 0.4004 0.8727 0.8739 0.4916 0.5586 0.7749 1.1264 1.2942 0.6456 1.2603 1.2164 1.0464 1.7603 1.7727 1.5566 2.1080 1.0809 1.3196 2.1984 1.0383 2.6904 0.5166 2.3201 1.4056 0.6601 0.7032 2.6642 0.7095 0.7631 2.9851 0.7676 3.1646 0.7734 0.7955 0.7907 0.8032 1.8579 2.0040 1.9125 1.3439 1.5591 1.8895 2.1415 0.9928 1.3479 1.7636 1.5846 2.3169 2.3812 1.4857 4.7177 3.1732 3.3664 3.7004 3.6451 5.4388 5.7754 4.3153 4.3312 4.2804 3.8932 7.1573 7.2816 5.0926 9.9113 8.7101 11.5539 10.6080 10.1593 11.0020 6.3175 6.3544 6.3712 6.3987 6.4205 6.5016 6.5535 6.5606 6.5755 6.6668 0.0083 3.0610 3.0927 0.5221 1.0498 2.3001 0.9565 1.5901 1.5948 7.1537 1.1616 0.0691 4.3454 0.0682 0.6142 2.3230 1.0131 1.7056 9.1481 2.1573 1.6252 1.4393 6.6319 2.6805 2.0066 4.2540 2.0118 3.4542 6.8304 0.9273 16.3502 1.4916 3.6062 0.0919 6.4307 26.5874 8.8085 75.9220 0.9860 0.8411 0.2811 27.7064 2.1373 14.5516 77.0683 10.4293 3.2289 26.8916 0.1947 0.0935 1.1281 1.9248 5.5107 21.4416 30.6711 0.6792 0.1208 99.0232 701.1470 58.7498 2.2485 127.4773 124.0600 41.2999 35.0405 16.2035 61.6597 60.4633 1.6273 38.4332 22.4794 39.5269 2.0714 8.0123 2.5433 9.1069 37.8864 1.0927 60.7207 1.6252 1.0015 19.7837 18.5422 48.7009 40.1578 30.9951 4.1131 4.9993 12.0551 4.1862 14.0378 21.4448 4.5512 6.4582 8.6099 9.1786 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.04 0.00 0.00 0.68 0.00 0.00 -0.67 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.09 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