Gaussian 09 GINC-KIMIK2063 CBGUSER 000133957 EM64L-G09RevD.01 7-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 298.2799999999998 0 1 AuxInfo=1/0/N:19,20,10,11,15,18,12,16,13,17,14,7,8,5,6,9,3,4,1,2/E:(17,18)/CRV:6.3,8.3,9.3,10.3,11.3,15.2,17.1,18.1/rA:39SSO1O1NN2NNNCCCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5;s1s10;s1;s6s12;s2s6;s7s14;s2s13;s5s8;s9s17;s7;s8;s10;s10;s11;s11;s12;s12;s5;s15;s15;s16;s7;s8;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11977.inp" -scrdir="/scratch/" chk=000133957.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 000133957 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 32 32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 12 13 14 15 15 16 17 18 19 19 19 20 20 20 11 12 14 16 9 9 10 17 27 13 14 15 19 31 17 20 32 18 11 21 22 23 24 13 25 26 16 15 28 29 30 18 33 34 35 36 37 38 39 1.8193 1.8069 1.7161 1.715 1.2401 1.24 1.4444 1.3964 1.0148 1.3813 1.3146 1.4691 1.4522 1.0202 1.3995 1.4434 1.0149 1.4193 1.5236 1.0968 1.0954 1.0957 1.0948 1.4937 1.0943 1.0955 1.379 1.4792 1.0977 1.0976 1.081 1.3507 1.0807 1.0948 1.0945 1.0951 1.0942 1.0943 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 11 14 10 10 17 13 15 15 19 17 17 20 3 3 4 5 5 5 11 11 21 1 1 1 10 10 23 1 1 1 13 13 25 6 6 12 2 2 6 7 7 7 14 14 28 2 2 13 5 5 8 9 9 17 7 7 7 34 34 35 8 8 8 37 37 38 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 16 17 27 27 14 19 31 31 20 32 32 4 18 18 11 21 22 21 22 22 10 23 24 23 24 24 13 25 26 25 26 26 12 16 16 6 15 15 14 28 29 28 29 29 13 30 30 8 18 18 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 98.2312 89.1811 126.5886 118.0278 115.3803 108.8529 110.4983 109.2115 108.9984 128.4687 116.8019 114.7289 125.2599 117.3698 117.3704 111.3792 109.0686 110.4253 107.9789 110.9104 106.9277 112.3403 107.1958 109.5881 109.6991 110.7047 107.1183 111.515 110.0068 109.1813 109.0315 109.2447 107.782 118.3533 115.9155 125.7312 116.4512 119.0895 124.4592 112.0124 110.2154 109.1936 110.4884 108.0998 106.6543 109.5992 121.5456 128.8552 119.4411 122.3401 118.2188 120.4595 112.093 127.3672 111.3373 109.4714 111.6783 107.3666 109.0614 107.7679 110.7487 109.9295 110.7408 108.0954 109.1501 108.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 16 16 14 14 17 17 17 27 27 27 10 10 27 27 14 14 13 13 19 19 19 31 31 31 15 15 15 31 31 31 20 20 32 32 17 17 17 32 32 32 3 3 4 4 5 5 5 21 21 21 22 22 22 1 1 25 25 26 26 6 6 12 12 2 2 2 6 6 6 5 5 8 8 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 11 11 11 12 12 12 14 14 16 16 10 10 10 10 10 10 17 17 17 17 13 13 14 14 15 15 15 15 15 15 19 19 19 19 19 19 17 17 17 17 20 20 20 20 20 20 18 18 18 18 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 15 15 15 15 15 15 18 18 18 18 10 23 24 13 25 26 6 15 13 30 11 21 22 11 21 22 8 18 8 18 12 16 2 15 14 28 29 14 28 29 34 35 36 34 35 36 5 18 5 18 37 38 39 37 38 39 17 33 17 33 1 23 24 1 23 24 1 23 24 6 16 6 16 6 16 2 30 2 30 7 28 29 7 28 29 9 33 9 33 -76.9203 162.5048 46.5813 179.9996 58.898 -59.1866 -0.0054 -179.9937 0.0079 179.9908 -179.5801 -60.4994 56.7242 1.1188 120.1996 -122.5768 -179.8196 0.1859 -0.5025 179.503 179.9951 0.0055 0.001 179.9887 179.5485 -57.0028 59.8418 -60.5628 62.8859 179.7305 -61.2179 -179.7728 60.9622 178.7653 60.2104 -59.0546 0.1885 -179.8167 -179.5388 0.4559 -60.702 179.9141 60.534 119.0301 -0.3538 -119.7339 59.9993 -123.0256 -119.9812 56.9939 -61.6672 57.4523 175.4575 178.6042 -62.2763 55.7289 61.7526 -179.1279 -61.1227 90.0063 -90.0052 -148.3254 31.6631 -30.7704 149.2181 -0.0094 -179.9907 -179.9981 0.0206 89.9972 -33.2978 -149.6575 -89.9901 146.7148 30.3552 179.9976 3.5248 0.003 -176.4698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 234 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 39 39 39 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= 13861 NPrTT= 68371 LenC2= 10631 LenP2D= 31967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.40D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00245 0.00303 0.00430 0.00555 0.00795 0.00867 0.00997 0.01209 0.01247 0.01346 0.01504 0.01586 0.01634 0.01825 0.02048 0.02081 0.02097 0.02214 0.02268 0.02289 0.04539 0.04684 0.04849 0.05105 0.05549 0.05623 0.05801 0.06297 0.06602 0.07006 0.07065 0.07189 0.07648 0.07675 0.09084 0.09998 0.10111 0.11306 0.11646 0.11862 0.12663 0.13242 0.13850 0.14038 0.15409 0.15594 0.15907 0.15989 0.15999 0.16014 0.16065 0.16116 0.16210 0.16752 0.21057 0.21882 0.22040 0.22153 0.22370 0.22480 0.22935 0.23239 0.23638 0.24300 0.24699 0.24911 0.24996 0.25089 0.25197 0.25804 0.27161 0.28024 0.29225 0.32472 0.33142 0.33788 0.33947 0.33963 0.34140 0.34174 0.34212 0.34233 0.34254 0.34260 0.34305 0.34311 0.34318 0.34362 0.34439 0.34931 0.35127 0.35844 0.35881 0.36180 0.38160 0.38936 0.39379 0.39837 0.43117 0.44284 0.45499 0.46324 0.47136 0.47886 0.48470 0.51502 0.60912 0.76471 0.81820 1.03083 RFO step: Lambda=-4.56873405D-08. 1 2 0.00107568 0.00000075 0.00000062 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.58434 3.63109 3.52004 3.37732 2.53059 2.45982 2.77026 2.60945 1.94157 2.66367 2.48672 2.79537 2.78580 1.94301 2.58587 2.75970 1.97808 2.64823 2.90998 2.09292 2.10021 2.08492 2.08349 2.82851 2.07939 2.08302 2.62270 2.84093 2.11839 2.08895 2.05616 2.68432 2.05188 2.08960 2.08541 2.11268 2.09497 2.08062 2.09731 1.73421 1.51833 2.17094 1.99143 2.08381 1.97444 1.98460 1.96140 1.97171 2.17650 1.94693 2.15769 2.11112 2.09752 2.07454 1.92245 1.91548 1.94160 1.89140 1.92396 1.86753 1.99035 1.81590 1.88920 1.93656 1.92770 1.89926 1.92010 1.89065 1.85194 1.94888 1.92322 1.92631 2.08243 2.00673 2.19402 1.97603 2.09494 2.21214 1.95497 1.96784 1.89809 1.90631 1.86348 1.86816 1.94921 2.09665 2.23732 2.06505 2.09927 2.11883 2.15575 1.98997 2.13739 1.91129 1.90884 1.99592 1.87717 1.87697 1.88993 1.95400 1.89463 1.96452 1.88292 1.88969 1.87482 -1.16759 3.00349 0.98536 -2.80879 1.33969 -0.72870 0.00709 3.13644 -0.00846 3.13510 -2.97615 -0.89512 1.16826 0.45751 2.53853 -1.68127 -3.12308 0.02749 -0.28793 2.86264 -3.14025 -0.00306 -0.00378 -3.13214 -3.13830 -0.97961 1.08943 -0.87067 1.28802 -2.92612 -1.11728 3.11293 0.99035 2.90345 0.85047 -1.27211 -0.04898 3.08353 -3.12352 0.00899 -0.96451 -3.04116 1.16902 2.10216 0.02552 -2.04750 0.01184 -3.11645 -3.13493 0.01996 -0.89529 1.14827 -3.02721 -2.99093 -0.94737 1.16033 1.25383 -2.98579 -0.87809 1.41305 -1.72363 -2.77026 0.37625 -0.62292 2.52358 0.00861 -3.13514 -3.13770 0.00173 1.11840 -1.07443 -3.08879 -2.03724 2.05312 0.03876 3.10503 -0.05097 -0.02731 3.09988 0.00000 0.00000 0.00001 0.00004 0.00004 0.00006 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00003 -0.00005 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00002 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 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0.00004 -0.00003 0.00059 0.00056 0.00071 0.00034 0.00039 0.00036 0.00000 -0.00013 0.00003 -0.00008 -0.00031 -0.00024 -0.00045 -0.00080 -0.00073 -0.00094 0.00049 0.00043 0.00104 0.00097 0.00001 0.00007 -0.00004 0.00010 0.00024 0.00027 0.00028 0.00064 0.00066 0.00068 -0.00027 -0.00029 -0.00026 -0.00068 -0.00070 -0.00067 0.00034 0.00041 -0.00011 -0.00004 -0.00203 -0.00206 -0.00196 -0.00152 -0.00154 -0.00145 0.00017 -0.00001 0.00022 0.00004 0.00023 0.00014 0.00009 0.00020 0.00011 0.00006 0.00025 0.00016 0.00011 -0.00049 -0.00056 -0.00057 -0.00064 -0.00048 -0.00055 -0.00007 0.00006 0.00000 0.00013 -0.00064 -0.00066 -0.00060 -0.00079 -0.00081 -0.00075 0.00010 0.00030 0.00003 0.00023 3.58440 3.63114 3.52012 3.37751 2.53076 2.45991 2.77029 2.60939 1.94153 2.66367 2.48669 2.79531 2.78575 1.94298 2.58591 2.75971 1.97802 2.64810 2.90985 2.09295 2.10020 2.08495 2.08347 2.82851 2.07939 2.08301 2.62267 2.84095 2.11838 2.08896 2.05616 2.68433 2.05190 2.08961 2.08541 2.11268 2.09497 2.08062 2.09729 1.73425 1.51829 2.17089 1.99161 2.08380 1.97446 1.98469 1.96155 1.97184 2.17655 1.94708 2.15752 2.11111 2.09748 2.07459 1.92255 1.91544 1.94150 1.89142 1.92408 1.86743 1.99047 1.81574 1.88922 1.93662 1.92772 1.89918 1.92005 1.89061 1.85194 1.94888 1.92326 1.92635 2.08246 2.00674 2.19397 1.97605 2.09500 2.21207 1.95501 1.96783 1.89815 1.90631 1.86340 1.86815 1.94919 2.09652 2.23747 2.06513 2.09921 2.11881 2.15576 1.99010 2.13725 1.91133 1.90885 1.99591 1.87716 1.87696 1.88990 1.95408 1.89460 1.96445 1.88291 1.88973 1.87479 -1.16700 3.00405 0.98607 -2.80845 1.34008 -0.72834 0.00710 3.13631 -0.00842 3.13502 -2.97646 -0.89536 1.16781 0.45671 2.53780 -1.68221 -3.12259 0.02791 -0.28689 2.86361 -3.14025 -0.00299 -0.00382 -3.13204 -3.13805 -0.97934 1.08972 -0.87003 1.28868 -2.92544 -1.11755 3.11264 0.99009 2.90277 0.84978 -1.27278 -0.04865 3.08393 -3.12363 0.00895 -0.96654 -3.04321 1.16706 2.10065 0.02398 -2.04894 0.01201 -3.11646 -3.13471 0.02000 -0.89506 1.14841 -3.02712 -2.99073 -0.94726 1.16039 1.25408 -2.98563 -0.87798 1.41257 -1.72419 -2.77083 0.37561 -0.62340 2.52303 0.00855 -3.13508 -3.13770 0.00185 1.11776 -1.07509 -3.08939 -2.03803 2.05231 0.03801 3.10513 -0.05067 -0.02728 3.10011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000012 0.005539 0.001076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.602482e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 12 13 14 15 15 16 17 18 19 19 19 20 20 20 11 12 14 16 9 9 10 17 27 13 14 15 19 31 17 20 32 18 11 21 22 23 24 13 25 26 16 15 28 29 30 18 33 34 35 36 37 38 39 1.8968 1.9215 1.8627 1.7872 1.3391 1.3017 1.466 1.3809 1.0274 1.4096 1.3159 1.4792 1.4742 1.0282 1.3684 1.4604 1.0468 1.4014 1.5399 1.1075 1.1114 1.1033 1.1025 1.4968 1.1004 1.1023 1.3879 1.5034 1.121 1.1054 1.0881 1.4205 1.0858 1.1058 1.1036 1.118 1.1086 1.101 1.1098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 11 14 10 10 17 13 15 15 19 17 17 20 3 3 4 5 5 5 11 11 21 1 1 1 10 10 23 1 1 1 13 13 25 6 6 12 2 2 6 7 7 7 14 14 28 2 2 13 5 5 8 9 9 17 7 7 7 34 34 35 8 8 8 37 37 38 1 2 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 16 17 27 27 14 19 31 31 20 32 32 4 18 18 11 21 22 21 22 22 10 23 24 23 24 24 13 25 26 25 26 26 12 16 16 6 15 15 14 28 29 28 29 29 13 30 30 8 18 18 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 99.3632 86.9937 124.3858 114.1003 119.3934 113.1269 113.7094 112.3802 112.9709 124.7043 111.5509 123.6265 120.9582 120.1788 118.8624 110.1481 109.7487 111.2456 108.3692 110.235 107.0017 114.0385 104.0435 108.2429 110.9565 110.4492 108.8193 110.0139 108.3261 106.1082 111.6624 110.1924 110.3696 119.3144 114.9769 125.7081 113.2183 120.0313 126.7462 112.0115 112.749 108.7527 109.2234 106.7697 107.0376 111.6814 120.1293 128.1892 118.3189 120.2792 121.3998 123.5151 114.0168 122.4635 109.5091 109.3682 114.3577 107.554 107.5422 108.285 111.9557 108.5544 112.5585 107.8831 108.271 107.4192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 11 11 11 16 16 14 14 17 17 17 27 27 27 10 10 27 27 14 14 13 13 19 19 19 31 31 31 15 15 15 31 31 31 20 20 32 32 17 17 17 32 32 32 3 3 4 4 5 5 5 21 21 21 22 22 22 1 1 25 25 26 26 6 6 12 12 2 2 2 6 6 6 5 5 8 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 11 11 11 12 12 12 14 14 16 16 10 10 10 10 10 10 17 17 17 17 13 13 14 14 15 15 15 15 15 15 19 19 19 19 19 19 17 17 17 17 20 20 20 20 20 20 18 18 18 18 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 15 15 15 15 15 15 18 18 18 10 23 24 13 25 26 6 15 13 30 11 21 22 11 21 22 8 18 8 18 12 16 2 15 14 28 29 14 28 29 34 35 36 34 35 36 5 18 5 18 37 38 39 37 38 39 17 33 17 33 1 23 24 1 23 24 1 23 24 6 16 6 16 6 16 2 30 2 30 7 28 29 7 28 29 9 33 9 -66.8978 172.0875 56.4568 -160.9316 76.7586 -41.7512 0.4064 179.7047 -0.4847 179.6278 -170.5208 -51.2867 66.9364 26.2132 145.4473 -96.3295 -178.9395 1.5748 -16.4971 164.0173 -179.9233 -0.1754 -0.2166 -179.4585 -179.8112 -56.1274 62.42 -49.8856 73.7981 -167.6544 -64.0152 178.3576 56.7427 166.3557 48.7285 -72.8864 -2.8066 176.673 -178.9644 0.5153 -55.2623 -174.2454 66.9798 120.4451 1.462 -117.3128 0.6783 -178.5596 -179.6182 1.1439 -51.2962 65.7913 -173.4466 -171.3675 -54.28 66.4821 71.8394 -171.0731 -50.311 80.9621 -98.7565 -158.7241 21.5573 -35.6907 144.5907 0.4934 -179.6304 -179.7772 0.099 64.0797 -61.5603 -176.9745 -116.7251 117.6349 2.2207 177.9049 -2.9201 -1.5646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2799999999998 AuxInfo=1/0/N:19,20,10,11,15,18,12,16,13,17,14,7,8,5,6,9,3,4,1,2/E:(17,18)/CRV:6.3,8.3,9.3,10.3,11.3,15.2,17.1,18.1/rA:39SSO1O1NN2NNNCCCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5;s1s10;s1;s6s12;s2s6;s7s14;s2s13;s5s8;s9s17;s7;s8;s10;s10;s11;s11;s12;s12;s5;s15;s15;s16;s7;s8;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.948141 0.000000 6.944089 9.176304 0.000000 7.557470 10.578601 2.202409 0.000000 3.163675 7.179217 4.231792 4.535645 0.000000 3.494721 2.585116 9.334212 10.261383 6.358774 0.000000 6.049600 3.508162 11.957707 13.124281 9.031004 3.274509 0.000000 5.196730 8.397865 2.823548 3.628772 2.414524 8.185187 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AuxInfo=1/0/N:19,20,10,11,15,18,12,16,13,17,14,7,8,5,6,9,3,4,1,2/E:(17,18)/CRV:6.3,8.3,9.3,10.3,11.3,15.2,17.1,18.1/rA:39SSO1O1NN2NNNCCCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5;s1s10;s1;s6s12;s2s6;s7s14;s2s13;s5s8;s9s17;s7;s8;s10;s10;s11;s11;s12;s12;s5;s15;s15;s16;s7;s8;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.120540 0.000000 7.292825 10.752190 0.000000 7.697115 11.259625 2.298047 0.000000 3.138719 7.497797 4.237585 4.756313 0.000000 3.487749 2.670969 10.074549 10.225100 6.271586 0.000000 6.325359 3.389414 13.192555 13.600034 9.350474 3.519590 0.000000 5.113909 8.753431 2.607116 4.206066 2.360506 8.106778 10.976262 0.000000 6.778367 10.411920 1.339132 1.301682 3.731886 9.477988 12.749438 2.907381 0.000000 2.889382 7.392086 5.163670 5.049413 1.465957 5.736309 9.000964 3.741193 4.325239 0.000000 1.896753 6.786368 6.571725 6.570596 2.464840 4.828724 7.891023 4.800197 5.820375 1.539895 0.000000 1.921490 4.099856 7.605813 7.727492 3.899338 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10.299799 9.119882 7.257107 5.986609 3.804286 2.472868 6.097636 11.949056 12.852537 0.000000 4.852341 8.303926 3.931518 5.664109 2.855538 7.859444 10.389274 1.460369 4.364416 4.316622 4.975226 5.787498 6.674036 8.689718 10.078834 6.728005 2.506120 3.802748 11.809231 0.000000 3.845733 8.450415 5.083539 4.650558 2.114911 6.662070 9.925145 4.081813 4.105309 1.107525 2.161668 4.399497 5.881819 7.929582 9.130535 6.797956 2.786392 2.792066 11.176805 4.841065 0.000000 3.199303 7.024136 5.301807 4.947348 2.136579 5.441355 8.864871 4.157691 4.365462 1.111384 2.188678 3.025005 4.504860 6.660493 7.955767 5.329655 2.908870 3.034722 10.172560 4.857278 1.783707 0.000000 2.414650 7.499262 6.788263 6.916911 2.782729 5.543002 8.323290 4.933955 6.122345 2.191763 1.103292 3.859495 5.061690 6.750433 7.789361 6.095945 4.051490 4.773605 9.501171 4.971119 2.473115 3.106284 0.000000 2.474380 6.880295 7.343160 7.043968 3.419248 4.633103 7.746956 5.779249 6.455785 2.184763 1.102533 3.003736 4.283576 5.936929 6.939588 5.511938 4.661965 5.069052 8.887190 6.048534 2.545002 2.472335 1.793774 0.000000 2.496502 4.469629 6.778440 6.932335 3.482805 3.409243 6.744152 5.114745 6.178138 3.179460 3.214665 1.100364 2.160346 4.418328 5.852737 2.744542 4.372482 4.980847 8.134176 5.265016 4.213911 2.613904 4.214709 3.477270 0.000000 2.466264 4.718149 7.979048 7.792473 4.281475 2.665879 6.159429 6.364173 7.183084 3.403273 2.845624 1.102286 2.143450 3.930363 5.116225 3.385607 5.405992 5.872370 7.400480 6.536239 4.234451 2.922756 3.851150 2.532139 1.808370 0.000000 2.559484 6.827787 4.862331 5.662361 1.027434 5.769442 8.647515 2.570415 4.558202 2.105873 2.524548 3.562370 4.698453 6.795836 8.147977 5.169774 2.086878 3.344326 10.034374 2.513802 2.946672 2.720803 2.780826 3.577372 3.247275 4.159118 0.000000 6.655732 3.156190 13.100988 13.224661 9.456922 3.215864 2.174232 11.166371 12.528731 8.922679 8.006462 5.628854 4.308927 2.150928 1.121005 4.402533 10.582231 11.291221 2.759109 10.832689 9.821916 8.531616 8.670725 7.687329 6.355283 5.666376 8.918209 0.000000 5.736274 3.836326 12.643858 12.707831 8.716506 2.609899 2.112230 10.632596 12.005986 8.062387 6.940030 5.056632 3.993631 2.107373 1.105427 4.578427 9.960160 10.685778 2.738881 10.299188 8.874568 7.823610 7.476298 6.533832 5.995123 4.944530 8.203876 1.790190 0.000000 4.032039 2.515988 8.341038 8.971571 5.523564 3.406238 5.623149 6.468298 8.085493 5.686006 5.526937 2.956216 2.231003 3.584001 5.033103 1.088075 6.235377 7.081386 7.067501 6.151559 6.778653 5.270456 6.324528 5.887812 2.729040 3.891674 4.911121 5.390664 5.662999 0.000000 6.472727 2.950786 13.075270 13.622229 9.387069 3.821618 1.028198 10.832083 12.723371 9.184076 8.167871 6.038894 4.642210 2.657847 2.098468 4.407927 10.517234 11.495208 2.100832 10.173253 10.166122 9.040127 8.615790 8.143930 6.766699 6.454287 8.625230 2.594918 2.983208 5.257735 0.000000 6.122265 9.596017 1.722791 3.695896 3.254274 9.033017 11.943756 1.046754 2.425132 4.520876 5.712557 6.666578 7.769872 9.970148 11.417054 7.883441 2.005109 2.504405 13.382218 2.218430 4.714361 4.837838 5.856508 6.641610 5.916570 7.212687 3.590838 12.062975 11.586354 7.229973 11.777180 0.000000 5.382514 9.286801 3.309393 2.476175 2.714186 7.952270 11.342980 3.423400 2.093200 2.619801 4.137786 5.476420 6.909507 9.132652 10.472143 7.520157 2.202845 1.085808 12.679864 4.703579 2.269687 2.549443 4.587627 4.571341 4.840735 5.460999 3.712885 11.028603 10.370750 7.205950 11.451185 3.587613 0.000000 7.652560 5.408578 14.789543 15.028302 10.767642 4.920329 2.117716 12.591497 14.242760 10.230947 8.968429 7.349827 6.219223 4.140713 2.762043 6.561340 12.048537 12.907662 1.105770 12.047604 11.033702 10.140120 9.298403 8.636674 8.307120 7.355091 10.135719 3.146410 2.565032 7.588551 2.989826 13.586326 12.666995 0.000000 8.155355 5.304082 15.127666 15.612328 11.230962 5.590423 2.114259 12.817214 14.726510 10.912747 9.704023 7.949141 6.677304 4.585926 3.415593 6.690579 12.453923 13.437585 1.103553 12.110656 11.803549 10.862419 10.000456 9.555281 8.814466 8.185591 10.480203 3.763295 3.737736 7.596017 2.388275 13.804520 13.331543 1.782313 0.000000 8.393257 4.976542 15.217473 15.502970 11.407840 5.294127 2.186907 13.079113 14.721124 10.953407 9.846283 7.785784 6.456634 4.188699 2.785678 6.470629 12.601339 13.447434 1.117980 12.539233 11.840350 10.728269 10.311275 9.567325 8.603302 7.888542 10.754071 2.601473 3.141364 7.419156 2.612556 14.029401 13.244786 1.793830 1.800520 0.000000 4.579279 8.481758 4.578602 6.143911 2.839481 7.809551 10.234781 2.138300 4.876970 4.203436 4.616401 5.841881 6.753885 8.680371 9.994756 6.960908 2.836888 4.168704 11.608401 1.108608 4.650015 4.955185 4.384168 5.714717 5.509701 6.534278 2.418944 10.830369 10.134028 6.533078 10.083479 2.958012 4.959928 11.773946 11.872763 12.409580 0.000000 5.889271 9.037060 4.056934 6.077288 3.924386 8.805028 11.186808 2.090023 4.789174 5.389786 6.069112 6.801378 7.600704 9.560633 10.949002 7.524359 3.376187 4.515420 12.607782 1.101017 5.855445 5.904775 6.017874 7.145925 6.242561 7.590325 3.612207 11.692879 11.227208 6.864487 10.901242 2.396704 5.507370 12.897218 12.851968 13.337003 1.786304 0.000000 4.332685 7.284936 4.613021 6.220382 2.959824 7.052877 9.488739 2.146623 4.945099 4.330297 4.839036 5.111056 5.831815 7.792723 9.197531 5.749915 2.918490 4.254579 10.926417 1.109848 5.070174 4.723984 4.989339 5.885499 4.580550 5.976192 2.342933 9.921201 9.497218 5.129438 9.217248 2.951297 5.052904 11.229347 11.224080 11.622513 1.797847 1.782025 0.000000 0.6923610 0.0763789 0.0750397 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 231 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 68371 LenC2= 10470 LenP2D= 31463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.64D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 231 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1648.95011412259 -1649.01401074890 -0.063896626314 -1637.04021496328 11.973795785620 -1648.95640463724 -11.916189673958 -1647.21433083428 1.742073802964 -1649.42791115944 -2.213580325161 -1649.36353040794 0.064380751497 -1649.42624471850 -0.062714310563 -1649.46586032670 -0.039615608192 -1649.46653660020 -0.000676273509 -1649.46674648544 -0.000209885236 -1649.46677414072 -0.000027655280 -1649.46698352338 -0.000209382658 -1649.46698287174 0.000000651637 -1649.46698467737 -0.000001805633 -1649.46698495932 -0.000000281950 -1649.46698594370 -0.000000984378 -1649.46698597238 -0.000000028678 -1649.46698597303 -0.000000000653 -1649.46698597314 -0.000000000104 -1649.46698597320 -0.000000000061 -1649.46698597 21 1.645207940815e+03 -7.383798139246e+03 2.338905586415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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. 2.29725963e+00 -5.32756617e-01 6.17053061e-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 35 36 37 38 39 16 16 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010045475 -0.007904712 0.038883814 0.010211953 0.057523041 0.018352852 -0.001717764 0.076288081 0.040790762 -0.066825236 -0.017712568 -0.032370349 -0.015385641 0.008665568 0.025028575 0.000333006 -0.007399824 -0.002471725 -0.007650715 -0.007115678 -0.000270216 -0.002799580 -0.003959981 -0.004040891 0.040683152 -0.036802505 -0.008742204 -0.008831156 -0.001810326 -0.005714897 -0.013035569 -0.006678536 -0.004050075 0.006581701 0.017977398 -0.023909557 -0.021882691 -0.013384556 -0.005988015 0.034494800 -0.028440946 -0.007236782 0.005043177 -0.005566465 -0.002477163 -0.028466552 -0.002522773 -0.002909582 0.022257803 -0.002460968 0.028751039 -0.000799159 -0.004295451 -0.042909602 0.007472227 -0.005865140 0.008429178 0.007771153 -0.005740126 -0.004317122 -0.006246436 -0.004539423 -0.007326590 0.002869371 0.006614829 -0.006084385 -0.000436044 -0.004385720 0.004120409 0.001250685 -0.001488923 -0.005546866 -0.005853850 0.002991197 -0.001890549 0.003143111 -0.003938135 -0.002728539 0.006439799 -0.001584223 0.002753937 0.005009281 0.012553118 -0.006950148 0.000912411 -0.004851636 -0.001329991 -0.003753985 0.000924816 0.000061052 -0.007335357 0.002832126 0.008741233 0.000644193 0.004748762 -0.005269567 0.001558526 -0.010230845 -0.001417517 0.000670207 -0.003672524 -0.004619322 0.002518655 -0.002644618 0.005733927 0.012456284 0.009508731 -0.004925462 0.001540198 -0.009725184 0.006625767 -0.002540185 0.002075134 0.002003432 0.009652753 0.002018983 0.005221142 0.076288081 0.016783445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1649.53983138895 -1649.53984162623 -0.000010237279 -1649.53984152295 0.000000103284 -1649.53984164110 -0.000000118150 -1649.53984168898 -0.000000047879 -1649.53984169780 -0.000000008818 -1649.53984169915 -0.000000001358 -1649.53984169919 -0.000000000036 -1649.53984169918 0.000000000011 -1649.53984170 9 1.643489780001e+03 -7.310175221252e+03 2.303031418068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.139101 -88.102568 -18.748447 -18.746267 -14.164898 -14.045283 -14.029754 -14.026830 -13.997083 -10.011213 -9.986821 -9.969344 -9.968191 -9.956902 -9.956089 -9.955875 -9.951037 -9.949552 -9.926279 -9.922990 -7.740519 -7.703045 -5.761954 -5.757760 -5.752643 -5.726485 -5.721782 -5.711985 -1.048821 -0.918508 -0.910999 -0.890779 -0.846879 -0.835952 -0.764748 -0.751472 -0.743147 -0.728220 -0.690379 -0.668888 -0.652046 -0.618635 -0.599270 -0.594099 -0.570324 -0.547040 -0.526321 -0.509835 -0.499876 -0.473614 -0.467533 -0.455853 -0.447157 -0.438077 -0.426175 -0.425592 -0.418872 -0.415828 -0.414094 -0.410745 -0.407344 -0.399053 -0.391695 -0.384349 -0.374232 -0.368365 -0.362419 -0.359157 -0.354456 -0.344845 -0.341193 -0.335824 -0.324914 -0.298989 -0.273179 -0.245995 -0.235480 -0.230841 -0.218892 -0.216630 -0.214891 -0.194211 -0.187957 -0.179854 -0.084259 -0.079788 -0.042061 -0.032547 -0.017899 0.016583 0.020789 0.026135 0.041019 0.062601 0.073531 0.074047 0.079534 0.093957 0.094300 0.096926 0.102833 0.106643 0.110091 0.114200 0.120849 0.128965 0.130742 0.137799 0.144249 0.146605 0.155080 0.156792 0.164996 0.169052 0.177950 0.184315 0.186631 0.200848 0.203759 0.208667 0.209823 0.218678 0.218928 0.241407 0.244070 0.247505 0.250568 0.258765 0.267150 0.268953 0.277648 0.281331 0.292476 0.295869 0.300943 0.309000 0.313208 0.316162 0.327818 0.333940 0.336827 0.347288 0.357103 0.366251 0.369415 0.380708 0.384751 0.393325 0.401753 0.407211 0.415251 0.426210 0.433412 0.442106 0.446315 0.450279 0.487259 0.489381 0.510290 0.515252 0.530767 0.537297 0.544860 0.556047 0.567163 0.570418 0.573609 0.580414 0.596032 0.602520 0.619513 0.629747 0.633444 0.642553 0.657275 0.673345 0.678944 0.708521 0.712654 0.720842 0.746387 0.756221 0.762975 0.774425 0.802218 0.812504 0.818145 0.851773 0.852311 0.865045 0.884322 0.891645 0.901203 0.923114 0.928275 0.948616 0.971290 0.986001 0.990064 0.996865 1.022125 1.033189 1.040591 1.055988 1.062346 1.064759 1.080336 1.091521 1.112320 1.116584 1.119672 1.136834 1.155312 1.193971 1.220988 1.253297 1.263757 1.295443 1.346732 1.370909 1.397204 1.430449 1.473684 1.531370 1.597387 1.750804 5.072334 5.094931 5.134666 5.157886 5.197660 5.235199 7.371272 7.404599 22.321515 22.370709 22.431340 22.485827 22.527419 22.545134 22.577769 22.600767 22.620206 22.629385 22.653876 31.358147 31.464712 31.471937 31.507979 31.536131 41.500026 41.585734 191.617896 191.645139 121.095971 121.096258 29.117998 29.117815 22.048191 22.045735 22.045419 22.045518 22.049893 15.959259 15.954496 15.955813 15.958910 15.956194 15.957110 15.954136 15.957749 15.958228 15.954790 15.958734 18.392153 18.393439 17.454965 17.460119 17.469692 17.453658 17.460983 17.473582 2.437518 1.881009 1.841585 2.715519 1.948072 1.769680 1.693600 2.143693 1.864441 1.764018 1.691622 1.704191 1.787699 1.685319 1.711564 1.524209 1.812916 1.647940 1.711497 1.534477 1.526263 1.582435 1.316433 1.217838 1.574377 1.319082 1.435292 1.415110 1.533114 1.203410 1.948431 1.304100 1.363197 1.352773 1.457319 1.313002 1.293989 1.419421 1.672075 1.607279 1.310277 1.409366 1.433656 1.475824 1.378284 1.804916 1.698673 1.973370 1.521676 1.724995 2.130917 2.365242 2.121673 2.527949 1.750873 1.644882 1.802133 2.489683 2.013170 1.998175 1.932758 1.924592 2.105251 1.845932 1.446571 1.358371 1.569689 1.414948 1.502098 1.329684 1.319836 1.174217 2.596347 1.302075 1.260869 1.188800 1.507767 1.494567 1.666245 1.713003 1.287181 1.323889 1.388501 1.355553 1.199850 1.217031 1.360289 1.559038 1.482661 1.766924 2.279855 1.553386 1.683048 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0.81436 0.78296 0.16994 0.85267 0.79345 0.89681 0.00413 0.11397 -0.04366 1.17411 0.81450 0.74169 0.42695 0.80274 0.93424 0.93510 0.02547 0.25883 0.18701 1.17429 0.81444 0.73428 0.67869 0.79990 0.92829 0.94746 0.09701 0.21268 0.22559 1.17423 0.81446 0.73083 0.70484 0.91716 0.95650 0.82086 0.19560 0.21436 0.12606 0.51080 0.23793 0.51327 0.24748 0.50755 0.20850 0.50780 0.22405 0.51070 0.22234 0.50571 0.21303 0.48430 0.18744 0.50754 0.29012 0.50883 0.23703 0.50584 0.21120 0.50331 0.22856 0.45282 0.18718 0.51085 0.21796 0.51246 0.25677 0.51232 0.25844 0.51036 0.29542 0.50863 0.25313 0.51008 0.24296 0.51014 0.26099 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.156840 0.246029 -0.332598 -0.268033 -0.377626 -0.002810 -0.302377 -0.392375 0.101175 -0.316813 -0.727530 -0.787761 0.469320 -0.153606 -0.409554 -0.701200 0.440930 -0.300638 -0.612619 -0.654897 0.251261 0.239247 0.283953 0.268148 0.266963 0.281264 0.328260 0.202343 0.254132 0.282953 0.268137 0.360005 0.271190 0.230764 0.229239 0.194223 0.238239 0.246957 0.228867 0.00000 3.77060817e+00 -2.48291108e-01 9.13213868e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.5839 -0.6311 2.3212 9.8812 -189.1880 -131.3818 -130.6776 17.5600 -21.2687 7.2688 -38.7722 19.0340 19.7382 17.5600 -21.2687 7.2688 704.7182 1.0774 -8.4017 -44.8244 -31.4547 126.8554 -34.6147 2.8112 -16.8493 -1.6526 -18268.0419 -1198.7623 -979.0772 102.4585 -986.0069 -382.2860 -55.4600 -423.2428 -51.8538 -2930.7607 -2907.5846 -369.5042 93.9297 -85.9576 -115.0134 0 -1649.5398417 7.158E-9 1.879E-5 -28.8262076,14.1513301,14.6748776,13.0554284,-15.8127589,5.404208 C01 [X(C11H19N5O2S2)] 3.7706082 -0.2482911 0.9132139 @ 0.000010225 -0.000010891 0.000011999 0.000032694 0.000021644 0.000012252 -0.000000318 0.000007630 0.000041000 -0.000031753 -0.000009521 -0.000049698 -0.000019628 0.000023969 -0.000011485 0.000010754 0.000012915 0.000005199 0.000012590 0.000006770 -0.000005983 -0.000027981 0.000043674 -0.000042249 0.000073928 -0.000019431 0.000012666 0.000042956 -0.000014913 0.000013176 -0.000030849 0.000021713 -0.000013207 -0.000001885 0.000007252 -0.000017913 0.000015700 -0.000010358 0.000007314 -0.000015777 -0.000021136 -0.000009662 0.000008275 0.000007064 -0.000001412 -0.000057572 -0.000024527 -0.000028470 0.000024784 -0.000028945 -0.000042798 -0.000044123 0.000015775 0.000024668 -0.000015445 0.000003887 -0.000001292 -0.000002645 0.000002390 0.000028298 -0.000010839 -0.000001261 -0.000000845 -0.000012089 -0.000003901 -0.000004958 0.000008347 -0.000006097 0.000009124 0.000001332 -0.000004424 0.000009610 -0.000004419 -0.000003306 0.000005004 -0.000000528 -0.000001729 0.000002425 -0.000007919 -0.000002144 0.000011782 -0.000003079 -0.000010414 -0.000001067 -0.000002655 -0.000003559 -0.000000040 0.000013909 0.000013694 0.000002635 -0.000002484 -0.000003586 -0.000000786 0.000018059 -0.000012495 0.000036618 0.000022335 -0.000010016 0.000003521 0.000000560 -0.000000680 0.000003417 0.000003627 0.000001926 0.000000409 0.000002095 -0.000001126 -0.000000704 -0.000005917 0.000003766 0.000007222 0.000001124 0.000014953 -0.000005135 -0.000005391 -0.000004561 -0.000010637 298.2799999999998 AuxInfo=1/0/N:19,20,10,11,15,18,12,16,13,17,14,7,8,5,6,9,3,4,1,2/E:(17,18)/CRV:6.3,8.3,9.3,10.3,11.3,15.2,17.1,18.1/rA:39SSO1O1NN2NNNCCCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5;s1s10;s1;s6s12;s2s6;s7s14;s2s13;s5s8;s9s17;s7;s8;s10;s10;s11;s11;s12;s12;s5;s15;s15;s16;s7;s8;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000133957 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H19N5O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2799999999998 0 1 AuxInfo=1/0/N:19,20,10,11,15,18,12,16,13,17,14,7,8,5,6,9,3,4,1,2/E:(17,18)/CRV:6.3,8.3,9.3,10.3,11.3,15.2,17.1,18.1/rA:39SSO1O1NN2NNNCCCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5;s1s10;s1;s6s12;s2s6;s7s14;s2s13;s5s8;s9s17;s7;s8;s10;s10;s11;s11;s12;s12;s5;s15;s15;s16;s7;s8;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-465.inp" -scrdir="/scratch/" chk=000133957-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 000133957 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 32 32 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000129 0.000041 0.077212 0.027515 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.070403e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1714.1142187797 254 580 254 84 84 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2799999999998 AuxInfo=1/0/N:19,20,10,11,15,18,12,16,13,17,14,7,8,5,6,9,3,4,1,2/E:(17,18)/CRV:6.3,8.3,9.3,10.3,11.3,15.2,17.1,18.1/rA:39SSO1O1NN2NNNCCCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5;s1s10;s1;s6s12;s2s6;s7s14;s2s13;s5s8;s9s17;s7;s8;s10;s10;s11;s11;s12;s12;s5;s15;s15;s16;s7;s8;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.120540 0.000000 7.292824 10.752189 0.000000 7.697114 11.259624 2.298046 0.000000 3.138719 7.497796 4.237585 4.756313 0.000000 3.487748 2.670969 10.074548 10.225100 6.271586 0.000000 6.325359 3.389415 13.192555 13.600034 9.350474 3.519591 0.000000 5.113909 8.753430 2.607116 4.206066 2.360507 8.106778 10.976262 0.000000 6.778367 10.411919 1.339132 1.301681 3.731887 9.477988 12.749438 2.907381 0.000000 2.889382 7.392085 5.163670 5.049413 1.465957 5.736309 9.000964 3.741193 4.325240 0.000000 1.896754 6.786368 6.571724 6.570595 2.464839 4.828725 7.891024 4.800197 5.820375 1.539895 0.000000 1.921489 4.099856 7.605813 7.727491 3.899337 2.508607 5.904198 5.781559 6.971149 3.395053 2.911303 0.000000 2.810891 2.636859 8.814196 9.076853 5.212145 1.409552 4.592366 6.878553 8.284630 4.862737 4.239818 1.496781 0.000000 4.589636 1.862727 11.074284 11.336596 7.383119 1.315916 2.472893 9.053272 10.557523 6.969057 6.082794 3.660345 2.274979 0.000000 5.799800 2.921100 12.527386 12.730824 8.732637 2.521671 1.479246 10.480169 11.977353 8.230295 7.208637 5.020916 3.731157 1.503356 0.000000 3.733243 1.787201 8.993617 9.478462 5.781997 2.359049 4.657238 7.050439 8.626736 5.721764 5.303721 2.567381 1.387871 2.512896 3.985275 0.000000 4.464053 8.435142 2.859053 3.649819 1.380865 7.448580 10.548593 1.368384 2.485950 2.518394 3.787593 5.008607 6.283768 8.513419 9.915306 6.677704 0.000000 5.430058 9.296472 2.375695 2.327944 2.429524 8.189414 11.471856 2.432218 1.401385 2.925252 4.422762 5.686123 7.050243 9.309520 10.700896 7.512567 1.420483 0.000000 7.646022 4.745357 14.624403 14.975417 10.720360 4.807792 1.474184 12.404878 14.149807 10.299798 9.119883 7.257108 5.986609 3.804286 2.472868 6.097636 11.949057 12.852537 0.000000 4.852341 8.303925 3.931518 5.664108 2.855538 7.859444 10.389275 1.460369 4.364416 4.316622 4.975226 5.787498 6.674036 8.689718 10.078834 6.728005 2.506119 3.802748 11.809231 0.000000 3.845734 8.450415 5.083539 4.650557 2.114911 6.662070 9.925146 4.081814 4.105309 1.107526 2.161668 4.399497 5.881819 7.929582 9.130536 6.797956 2.786393 2.792067 11.176805 4.841065 0.000000 3.199303 7.024136 5.301807 4.947348 2.136580 5.441355 8.864871 4.157691 4.365463 1.111385 2.188678 3.025004 4.504859 6.660493 7.955766 5.329655 2.908871 3.034722 10.172560 4.857278 1.783707 0.000000 2.414651 7.499262 6.788262 6.916910 2.782728 5.543002 8.323290 4.933955 6.122345 2.191762 1.103292 3.859494 5.061690 6.750433 7.789361 6.095945 4.051490 4.773605 9.501171 4.971119 2.473115 3.106284 0.000000 2.474381 6.880295 7.343159 7.043968 3.419247 4.633103 7.746957 5.779249 6.455785 2.184762 1.102533 3.003736 4.283576 5.936928 6.939588 5.511938 4.661966 5.069051 8.887191 6.048534 2.545002 2.472334 1.793774 0.000000 2.496501 4.469629 6.778440 6.932335 3.482805 3.409243 6.744152 5.114745 6.178138 3.179459 3.214664 1.100364 2.160346 4.418328 5.852737 2.744542 4.372482 4.980847 8.134176 5.265016 4.213912 2.613904 4.214709 3.477270 0.000000 2.466264 4.718149 7.979048 7.792473 4.281475 2.665879 6.159430 6.364173 7.183084 3.403272 2.845624 1.102286 2.143450 3.930363 5.116225 3.385607 5.405992 5.872370 7.400480 6.536238 4.234451 2.922755 3.851149 2.532139 1.808370 0.000000 2.559484 6.827786 4.862331 5.662360 1.027434 5.769442 8.647515 2.570415 4.558203 2.105873 2.524548 3.562369 4.698452 6.795836 8.147976 5.169773 2.086878 3.344327 10.034374 2.513802 2.946673 2.720803 2.780826 3.577372 3.247275 4.159118 0.000000 6.655732 3.156191 13.100987 13.224661 9.456922 3.215864 2.174233 11.166371 12.528731 8.922679 8.006463 5.628855 4.308928 2.150928 1.121005 4.402533 10.582232 11.291222 2.759110 10.832690 9.821916 8.531616 8.670725 7.687330 6.355283 5.666376 8.918209 0.000000 5.736275 3.836327 12.643858 12.707832 8.716506 2.609900 2.112230 10.632596 12.005986 8.062387 6.940031 5.056633 3.993631 2.107373 1.105426 4.578427 9.960161 10.685779 2.738882 10.299189 8.874569 7.823610 7.476298 6.533833 5.995123 4.944530 8.203876 1.790191 0.000000 4.032039 2.515988 8.341037 8.971570 5.523564 3.406238 5.623150 6.468297 8.085493 5.686005 5.526937 2.956216 2.231003 3.584001 5.033103 1.088075 6.235377 7.081386 7.067501 6.151558 6.778653 5.270456 6.324527 5.887812 2.729040 3.891674 4.911120 5.390665 5.663000 0.000000 6.472727 2.950787 13.075270 13.622229 9.387069 3.821618 1.028198 10.832083 12.723372 9.184075 8.167871 6.038894 4.642210 2.657847 2.098468 4.407927 10.517234 11.495208 2.100831 10.173253 10.166123 9.040127 8.615790 8.143931 6.766699 6.454287 8.625230 2.594918 2.983208 5.257735 0.000000 6.122265 9.596017 1.722790 3.695896 3.254274 9.033017 11.943756 1.046755 2.425132 4.520876 5.712557 6.666578 7.769871 9.970148 11.417053 7.883441 2.005109 2.504405 13.382218 2.218430 4.714361 4.837839 5.856507 6.641610 5.916570 7.212687 3.590838 12.062975 11.586354 7.229972 11.777180 0.000000 5.382514 9.286801 3.309393 2.476174 2.714187 7.952270 11.342980 3.423400 2.093200 2.619802 4.137785 5.476420 6.909507 9.132652 10.472143 7.520157 2.202845 1.085808 12.679865 4.703579 2.269686 2.549444 4.587627 4.571340 4.840735 5.460999 3.712886 11.028603 10.370751 7.205950 11.451186 3.587613 0.000000 7.652560 5.408579 14.789543 15.028302 10.767642 4.920329 2.117715 12.591497 14.242760 10.230947 8.968430 7.349828 6.219223 4.140713 2.762043 6.561340 12.048537 12.907663 1.105770 12.047604 11.033703 10.140120 9.298403 8.636675 8.307120 7.355092 10.135719 3.146410 2.565033 7.588552 2.989825 13.586326 12.666995 0.000000 8.155354 5.304083 15.127666 15.612328 11.230961 5.590422 2.114259 12.817213 14.726510 10.912746 9.704023 7.949141 6.677304 4.585926 3.415593 6.690579 12.453923 13.437585 1.103553 12.110656 11.803550 10.862419 10.000456 9.555281 8.814466 8.185591 10.480203 3.763295 3.737735 7.596017 2.388275 13.804520 13.331543 1.782312 0.000000 8.393256 4.976542 15.217472 15.502970 11.407839 5.294127 2.186907 13.079112 14.721125 10.953406 9.846283 7.785784 6.456634 4.188699 2.785678 6.470629 12.601340 13.447434 1.117980 12.539233 11.840351 10.728269 10.311275 9.567326 8.603302 7.888542 10.754071 2.601473 3.141364 7.419156 2.612555 14.029401 13.244787 1.793830 1.800519 0.000000 4.579279 8.481758 4.578601 6.143910 2.839481 7.809552 10.234782 2.138300 4.876970 4.203436 4.616401 5.841881 6.753885 8.680372 9.994757 6.960908 2.836888 4.168704 11.608401 1.108608 4.650016 4.955185 4.384168 5.714717 5.509701 6.534278 2.418945 10.830370 10.134029 6.533078 10.083479 2.958012 4.959928 11.773947 11.872764 12.409580 0.000000 5.889271 9.037059 4.056933 6.077287 3.924386 8.805027 11.186809 2.090022 4.789174 5.389786 6.069112 6.801378 7.600703 9.560632 10.949002 7.524359 3.376186 4.515419 12.607782 1.101016 5.855445 5.904775 6.017874 7.145924 6.242561 7.590325 3.612207 11.692879 11.227208 6.864486 10.901242 2.396704 5.507370 12.897218 12.851967 13.337002 1.786303 0.000000 4.332685 7.284936 4.613020 6.220382 2.959824 7.052877 9.488740 2.146622 4.945099 4.330296 4.839036 5.111056 5.831815 7.792723 9.197532 5.749915 2.918489 4.254578 10.926418 1.109847 5.070174 4.723984 4.989339 5.885499 4.580550 5.976192 2.342933 9.921201 9.497219 5.129438 9.217249 2.951296 5.052903 11.229347 11.224080 11.622514 1.797847 1.782024 0.000000 C11H19N5O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2799999999998 AuxInfo=1/0/N:19,20,10,11,15,18,12,16,13,17,14,7,8,5,6,9,3,4,1,2/E:(17,18)/CRV:6.3,8.3,9.3,10.3,11.3,15.2,17.1,18.1/rA:39SSO1O1NN2NNNCCCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s4;s5;s1s10;s1;s6s12;s2s6;s7s14;s2s13;s5s8;s9s17;s7;s8;s10;s10;s11;s11;s12;s12;s5;s15;s15;s16;s7;s8;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6923611 0.0763789 0.0750397 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= 13861 NPrTT= 68371 LenC2= 10470 LenP2D= 31463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.64D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 231 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1649.05410713295 -1648.87106106630 0.183046066651 -1649.27461138426 -0.403550317958 -1648.48767803244 0.786933351819 -1649.46184525395 -0.974167221509 -1649.51321697273 -0.051371718783 -1649.53556213518 -0.022345162452 -1649.53905777319 -0.003495638011 -1649.53962799782 -0.000570224629 -1649.53966413750 -0.000036139675 -1649.53966776211 -0.000003624617 -1649.53979351912 -0.000125757011 -1649.53979310293 0.000000416196 -1649.53979342742 -0.000000324493 -1649.53979372303 -0.000000295608 -1649.53979401770 -0.000000294669 -1649.53979402608 -0.000000008386 -1649.53979402645 -0.000000000372 -1649.53979402656 -0.000000000110 -1649.53979402658 -0.000000000020 -1649.53979403 20 1.643490035807e+03 -7.310176296789e+03 2.303032248176e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712542. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 5.63D+02 1.62D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 2.78D+02 3.84D+00. 117 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.97D+00 1.35D-01. 117 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 1.52D-03 3.56D-03. 84 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 1.83D-07 4.76D-05. 8 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 1.69D-11 4.85D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 2.60D-15 7.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 563 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.476 3.224 186.020 24.677 12.227 157.471 479.222 14.434 405.261 77.907 47.909 317.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2767.800S Fri Jul 7 20:14:00 2017 -88.13908 -88.10256 -18.74844 -18.74626 -14.16489 -14.04526 -14.02975 -14.02683 -13.99709 -10.01120 -9.98682 -9.96934 -9.96818 -9.95691 -9.95608 -9.95586 -9.95104 -9.94955 -9.92626 -9.92299 -7.74050 -7.70303 -5.76194 -5.75775 -5.75263 -5.72648 -5.72177 -5.71197 -1.04882 -0.91850 -0.91100 -0.89077 -0.84687 -0.83596 -0.76475 -0.75147 -0.74314 -0.72822 -0.69038 -0.66889 -0.65204 -0.61863 -0.59927 -0.59410 -0.57032 -0.54704 -0.52632 -0.50983 -0.49987 -0.47361 -0.46753 -0.45585 -0.44715 -0.43807 -0.42617 -0.42559 -0.41887 -0.41583 -0.41409 -0.41074 -0.40734 -0.39905 -0.39169 -0.38435 -0.37423 -0.36836 -0.36241 -0.35915 -0.35446 -0.34484 -0.34119 -0.33582 -0.32491 -0.29899 -0.27317 -0.24599 -0.23547 -0.23083 -0.21888 -0.21662 -0.21488 -0.19420 -0.18795 -0.17986 -0.08426 -0.07978 -0.04206 -0.03253 -0.01789 0.01659 0.02080 0.02614 0.04103 0.06261 0.07355 0.07405 0.07954 0.09396 0.09431 0.09693 0.10284 0.10665 0.11009 0.11420 0.12085 0.12897 0.13076 0.13782 0.14425 0.14661 0.15509 0.15681 0.16502 0.16906 0.17796 0.18433 0.18664 0.20086 0.20378 0.20866 0.20983 0.21870 0.21896 0.24144 0.24410 0.24752 0.25057 0.25878 0.26718 0.26899 0.27766 0.28136 0.29250 0.29589 0.30096 0.30902 0.31321 0.31617 0.32784 0.33397 0.33685 0.34729 0.35711 0.36629 0.36957 0.38071 0.38481 0.39335 0.40175 0.40723 0.41532 0.42623 0.43341 0.44210 0.44633 0.45029 0.48726 0.48940 0.51029 0.51524 0.53078 0.53730 0.54488 0.55604 0.56714 0.57043 0.57361 0.58041 0.59604 0.60253 0.61953 0.62975 0.63345 0.64258 0.65727 0.67336 0.67897 0.70855 0.71267 0.72084 0.74637 0.75623 0.76295 0.77443 0.80221 0.81252 0.81815 0.85178 0.85231 0.86505 0.88433 0.89165 0.90121 0.92312 0.92828 0.94864 0.97127 0.98603 0.99008 0.99687 1.02213 1.03319 1.04060 1.05599 1.06236 1.06477 1.08033 1.09154 1.11232 1.11659 1.11968 1.13683 1.15531 1.19398 1.22099 1.25334 1.26379 1.29546 1.34675 1.37096 1.39718 1.43042 1.47369 1.53143 1.59739 1.75081 5.07235 5.09495 5.13468 5.15788 5.19767 5.23520 7.37128 7.40461 22.32153 22.37071 22.43134 22.48583 22.52742 22.54513 22.57778 22.60077 22.62020 22.62940 22.65388 31.35815 31.46472 31.47193 31.50798 31.53614 41.50003 41.58574 191.61791 191.64515 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O N N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.156750 0.245876 -0.332635 -0.268044 -0.377789 -0.002846 -0.302415 -0.392425 0.101143 -0.316802 -0.727347 -0.787756 0.469303 -0.153462 -0.409579 -0.701104 0.441118 -0.300606 -0.612618 -0.654838 0.251243 0.239253 0.283923 0.268108 0.266974 0.281282 0.328264 0.202345 0.254135 0.282921 0.268152 0.360012 0.271166 0.230774 0.229238 0.194240 0.238233 0.246948 0.228866 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 S S O O N N N N N C C C C C C C C C C C 0.156750 0.245876 -0.332635 -0.268044 -0.049525 -0.002846 -0.034264 -0.032413 0.101143 0.173694 -0.175316 -0.239500 0.469303 -0.153462 0.046901 -0.418184 0.441118 -0.029440 0.041634 0.059208 0.00000 3.78639777e+00 -7.90120307e-03 8.81323225e-01 3.02475900e+02 3.22437997e+00 1.86020365e+02 2.46774514e+01 1.22274733e+01 1.57470551e+02 -9.0094 -2.9720 -0.0020 -0.0015 -0.0012 5.3493 7.7102 13.5243 20.8527 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.9673 13.2858 20.6052 21.6652 45.4339 62.7959 68.9001 77.3840 89.9123 99.0161 109.4396 138.4584 153.4365 155.4731 199.6730 220.5543 221.1741 223.7444 257.4396 264.2929 284.2813 287.3896 299.7491 318.9105 375.9003 394.8267 416.1625 507.0537 529.1320 535.5113 563.4269 590.5263 598.0223 608.7773 613.2295 630.6037 640.7064 657.6814 672.5392 704.3560 718.4199 723.7762 792.5745 809.1510 815.2954 843.9586 871.0331 880.1723 927.2821 943.4999 976.6766 991.0386 992.8178 1030.7779 1070.4380 1084.9662 1110.7690 1113.6167 1117.1397 1137.7512 1143.3205 1164.5655 1168.4187 1177.7402 1198.6090 1219.9329 1228.0864 1236.5457 1244.4712 1267.6337 1292.2509 1314.1866 1335.4659 1344.1581 1350.5194 1402.4309 1431.0030 1435.1944 1442.5508 1447.1087 1448.5903 1461.1610 1464.9406 1470.5382 1475.0034 1489.9302 1493.3199 1497.0104 1514.3746 1543.9510 1567.9242 1633.2613 2842.1488 2876.2642 2946.7902 2948.1918 3011.0107 3014.9874 3018.5721 3031.9560 3035.9554 3036.5852 3085.0633 3106.1853 3106.5639 3114.7918 3125.7369 3238.0811 3242.5872 3445.8479 3458.5266 6.9845 5.7790 4.8812 4.4319 3.2164 3.3042 3.5240 5.4655 5.1419 5.5025 4.4527 1.2519 4.8155 3.7109 3.3935 3.2097 4.3366 1.5236 2.1606 4.3376 2.4888 3.0372 4.4196 4.2795 3.5932 5.7463 5.3479 5.0511 3.0810 4.2471 1.4278 4.3796 4.0952 3.1890 2.2092 2.3674 2.0402 7.3942 5.0786 5.2756 3.3442 3.5454 1.5244 4.2468 2.0873 1.1495 2.1952 2.7909 2.5821 2.3505 3.8222 1.9702 1.8068 1.6653 3.1696 2.6337 1.3071 1.2822 1.1720 2.5807 1.8909 2.7048 1.6068 1.9545 1.2121 1.8257 1.2358 2.7872 1.3022 1.7729 1.2086 3.1307 1.4136 3.1693 1.4431 1.5489 1.0910 1.1478 1.1225 1.1814 1.4166 1.4093 1.0678 1.0739 1.0418 1.0851 1.0488 1.1011 6.8607 9.7253 4.2240 2.6368 1.0711 1.0559 1.0401 1.0644 1.0928 1.0996 1.0762 1.0595 1.0863 1.0598 1.0991 1.1058 1.0962 1.1088 1.0833 1.0962 1.0912 1.0763 1.0753 0.0001 0.0006 0.0012 0.0012 0.0039 0.0077 0.0099 0.0193 0.0245 0.0318 0.0314 0.0141 0.0668 0.0528 0.0797 0.0920 0.1250 0.0449 0.0844 0.1785 0.1185 0.1478 0.2340 0.2564 0.2991 0.5278 0.5457 0.7651 0.5082 0.7176 0.2670 0.8998 0.8629 0.6964 0.4895 0.5547 0.4934 1.8844 1.3534 1.5421 1.0170 1.0943 0.5642 1.6382 0.8175 0.4824 0.9813 1.2739 1.3081 1.2328 2.1482 1.1401 1.0493 1.0425 2.1398 1.8266 0.9502 0.9368 0.8618 1.9683 1.4563 2.1613 1.2924 1.5973 1.0260 1.6008 1.0982 2.5110 1.1882 1.6785 1.1891 3.1857 1.4854 3.3738 1.5508 1.7949 1.3163 1.3930 1.3763 1.4577 1.7514 1.7727 1.3501 1.3682 1.3355 1.4193 1.3780 1.4538 9.2701 13.6590 6.1181 4.1443 5.0979 5.1468 5.3214 5.4509 5.8372 5.8890 5.7777 5.7384 5.8993 5.7575 6.1634 6.2859 6.2332 6.3382 6.2361 6.7723 6.7598 7.5294 7.5780 0.9994 2.4609 1.4088 1.3737 2.3289 3.4207 2.6323 0.9704 0.7951 7.3006 1.2430 0.1081 1.8459 2.1603 5.4766 2.3219 2.4155 0.9514 2.5690 1.9778 2.0677 3.9532 1.9345 6.1742 1.6434 4.5958 3.2846 14.4335 31.4459 31.7271 94.4087 41.9633 26.2757 28.4440 33.8189 2.1914 12.1260 3.5605 25.0278 0.5290 52.0462 10.8474 32.9268 5.0698 17.0734 99.1062 9.7840 19.9701 18.1169 6.3051 45.2604 21.6035 5.0107 5.2558 59.0328 16.6151 1.8011 1.8629 4.9712 19.6679 14.6185 15.6161 15.7662 14.9734 5.6418 58.1216 10.7856 63.7279 11.5993 258.6278 9.6356 2.2353 73.7780 99.8190 16.0542 108.9363 18.5594 0.9960 28.8200 49.2898 92.2332 24.2851 14.0802 7.6752 18.7260 29.3205 16.1708 21.4001 2.9416 36.6210 550.5411 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