Gaussian 09 GINC-KIMIK2020 CBGUSER 000135549 EM64L-G09RevD.01 10-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 220.13999999999993 0 1 AuxInfo=1/0/N:14,13,11,9,7,6,8,10,12,16,15,17,4,5,1,2,3/CRV:11.3,12.3,15.1,16.1/rA:41O1O1ONNCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9;s10;s11;s13;s1s4s12;s4;s2s5s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s4;s16;s16;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13672.inp" -scrdir="/scratch/" chk=000135549.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000135549 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 1 1 1 1 1 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 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 R40 1 2 3 3 4 4 4 5 5 6 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 16 16 16 15 17 5 41 15 16 37 17 40 7 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 15 30 31 14 32 33 34 35 36 17 38 39 1.228 1.2286 1.4013 0.9721 1.3874 1.4444 1.0159 1.3737 1.0139 1.5311 1.5327 1.097 1.0969 1.5325 1.0971 1.0969 1.5324 1.0972 1.0969 1.5304 1.0972 1.097 1.5289 1.0972 1.0969 1.5295 1.0966 1.0967 1.5199 1.0967 1.097 1.5205 1.0962 1.0962 1.0945 1.0947 1.0947 1.5126 1.0945 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 5 15 15 16 3 3 17 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 10 10 10 15 15 30 11 11 11 14 14 32 13 13 13 34 34 35 1 1 4 4 4 4 17 17 38 2 2 5 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 41 16 37 37 17 40 40 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 15 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 4 12 12 17 38 39 38 39 39 5 16 16 100.3083 122.7362 119.3521 117.8975 115.7635 117.3597 126.7567 113.2892 109.3611 108.9624 108.925 109.3001 106.7985 113.35 108.9574 109.3439 108.9484 109.2527 106.7774 113.4137 108.8356 109.2643 109.0323 109.2896 106.7917 113.5262 108.9821 108.9298 109.045 109.388 106.7475 112.2561 109.2631 109.6315 109.3467 109.6321 106.5459 111.1888 109.5617 109.4207 109.6906 109.7207 107.1703 113.7207 109.6407 109.6568 108.1826 107.7545 107.6963 111.4921 109.8515 109.8828 109.2267 109.0527 107.2333 110.2651 110.9834 110.9988 108.0911 108.0801 108.317 125.0863 123.2952 111.6062 109.4993 109.5554 108.2842 111.0284 108.9755 109.4486 125.0418 123.2434 111.6643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 16 16 37 37 15 15 15 37 37 37 3 3 40 40 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 30 30 31 31 11 11 11 32 32 32 33 33 33 4 4 38 38 39 39 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 5 5 15 15 15 15 16 16 16 16 16 16 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 40 1 12 1 12 17 38 39 17 38 39 2 16 2 16 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 15 30 31 15 30 31 15 30 31 14 32 33 14 32 33 14 32 33 1 4 1 4 1 4 34 35 36 34 35 36 34 35 36 2 5 2 5 2 5 -141.8439 34.4436 -0.0016 -178.7567 178.5989 -0.1562 90.0037 -31.9845 -151.2919 -88.616 149.3957 30.0883 0.0083 -177.4722 -175.8756 6.6439 -177.0588 -55.5752 60.7877 -55.3554 66.1281 -177.5089 61.0452 -177.4713 -61.1083 -176.9019 -55.3559 60.9117 61.1509 -177.3032 -61.0356 -55.1947 66.3512 -177.3812 176.9443 55.2011 -60.9104 55.4557 -66.2875 177.601 -60.8514 177.4054 61.2939 176.8985 55.4189 -61.0011 55.4628 -66.0169 177.5631 -60.9291 177.5912 61.1712 179.5889 58.1727 -59.0515 -58.7029 179.8808 62.6566 57.6982 -63.718 179.0578 -176.7262 62.0279 -56.0195 -55.2944 -176.5403 65.4124 61.1738 -60.0721 -178.1194 178.4127 -60.36 57.3837 -60.2464 60.9809 178.7246 57.2288 178.456 -63.8003 1.2194 -179.9993 123.2757 -57.943 -120.5494 58.2319 179.9216 60.1769 -60.3375 58.3313 -61.4135 178.0721 -58.5661 -178.3109 61.1747 29.9876 -152.4788 151.0885 -31.3778 -88.2873 89.2463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 246 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 8335 LenP2D= 26145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.32D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00217 0.00334 0.00336 0.00346 0.00353 0.00359 0.00365 0.00378 0.00505 0.00657 0.01197 0.01520 0.01673 0.02579 0.02755 0.03445 0.03451 0.03459 0.03476 0.03503 0.03546 0.03572 0.03945 0.04461 0.04799 0.04800 0.04803 0.04805 0.04816 0.04834 0.04879 0.05365 0.05540 0.05619 0.05912 0.06330 0.07112 0.08321 0.08360 0.08434 0.08440 0.08447 0.08457 0.08465 0.09157 0.10399 0.12184 0.12226 0.12273 0.12283 0.12289 0.12294 0.12298 0.12918 0.14109 0.15955 0.15996 0.16000 0.16018 0.17129 0.19917 0.21269 0.21742 0.21898 0.21903 0.21911 0.21917 0.21963 0.22045 0.22699 0.23809 0.24796 0.25195 0.25934 0.27273 0.29180 0.29210 0.29242 0.29329 0.29433 0.29544 0.29573 0.30210 0.30806 0.31252 0.33962 0.33984 0.34000 0.34004 0.34013 0.34017 0.34022 0.34026 0.34029 0.34038 0.34044 0.34065 0.34076 0.34098 0.34106 0.34183 0.34274 0.34277 0.34310 0.34405 0.34846 0.37663 0.45037 0.45669 0.47449 0.47652 0.52795 0.54755 0.57549 0.83552 0.93084 RFO step: Lambda=-5.00382717D-08. 1 2 3 0.00229106 0.00000258 0.00000000 0.00000132 0.00000028 0.00000028 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 R40 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 A67 A68 A69 A70 A71 A72 A73 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 2.41687 2.42511 2.71602 1.91090 2.60993 2.79002 1.92931 2.57768 1.95297 2.92026 2.92046 2.09772 2.09725 2.92054 2.09819 2.09795 2.91778 2.09808 2.09836 2.92037 2.09814 2.09802 2.92867 2.09029 2.09496 2.92145 2.09815 2.09826 2.88214 2.09286 2.09426 2.91783 2.09623 2.09628 2.08932 2.09099 2.09104 2.90674 2.08848 2.07993 1.76498 2.12572 2.08432 2.07254 2.05575 2.02619 2.18625 1.97669 1.90789 1.90686 1.90888 1.90529 1.85423 1.97622 1.90945 1.90640 1.90720 1.90645 1.85414 1.96819 1.90619 1.90700 1.90564 1.91763 1.85577 1.97832 1.90776 1.90636 1.90706 1.90653 1.85367 1.96335 1.92165 1.91466 1.88849 1.91081 1.86197 1.97718 1.90789 1.90942 1.90575 1.90585 1.85369 1.95246 1.92707 1.89508 1.94031 1.87490 1.87084 1.97208 1.90451 1.90505 1.91246 1.91192 1.85407 1.94700 1.93699 1.93694 1.88119 1.88127 1.87764 2.11065 2.13241 2.04012 1.98895 1.89143 1.90064 1.91060 1.86516 1.90582 2.10322 2.17148 2.00817 0.06842 3.03475 -0.04734 3.09506 3.05643 -0.08434 1.31762 -0.81399 -2.88531 -1.78641 2.36517 0.29385 -0.05816 3.10930 -3.00677 0.16069 3.13965 -1.01176 1.01104 -1.01041 1.12137 -3.13902 1.01188 -3.13953 -1.11673 -3.11216 -0.99014 1.03313 1.03846 -3.12271 -1.09944 -0.98351 1.13851 -3.12141 -3.12950 1.02188 -0.99940 1.02066 -1.11115 -3.13243 -1.00092 -3.13273 1.12918 -3.13765 1.03774 -1.00629 1.02321 -1.08459 -3.12861 -1.00572 -3.11352 1.12564 3.13948 1.01005 -1.01303 -1.01150 -3.14094 1.11917 1.00948 -1.11996 3.14015 -3.00328 1.10915 -0.93717 -0.87655 -3.04730 1.18956 1.14636 -1.02439 -3.07071 -3.13844 -1.00631 1.01291 -1.00781 1.12432 -3.13964 1.01208 -3.13897 -1.11975 0.88476 -2.25765 3.04811 -0.09431 -1.19332 1.94745 3.14145 1.04335 -1.04356 1.01378 -1.08432 3.11195 -1.01375 -3.11186 1.08442 1.97489 -1.19372 -2.18727 0.92731 -0.12539 2.98919 -0.00007 0.00002 -0.00004 0.00000 -0.00002 -0.00004 0.00000 -0.00008 -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 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 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-0.00034 -0.00035 -0.00036 -0.00036 -0.00036 -0.00158 -0.00166 -0.00171 -0.00180 -0.00165 -0.00174 2.41678 2.42502 2.71602 1.91093 2.60991 2.78991 1.92931 2.57757 1.95294 2.92026 2.92046 2.09772 2.09725 2.92055 2.09818 2.09795 2.91780 2.09809 2.09835 2.92036 2.09814 2.09801 2.92879 2.09030 2.09496 2.92147 2.09816 2.09826 2.88216 2.09284 2.09421 2.91782 2.09623 2.09629 2.08932 2.09099 2.09103 2.90676 2.08847 2.07994 1.76498 2.12564 2.08437 2.07254 2.05559 2.02592 2.18614 1.97663 1.90787 1.90688 1.90892 1.90529 1.85425 1.97626 1.90942 1.90640 1.90720 1.90644 1.85415 1.96821 1.90617 1.90704 1.90563 1.91759 1.85578 1.97827 1.90779 1.90635 1.90705 1.90655 1.85369 1.96335 1.92159 1.91462 1.88845 1.91085 1.86207 1.97717 1.90789 1.90941 1.90574 1.90586 1.85369 1.95217 1.92708 1.89505 1.94044 1.87495 1.87098 1.97207 1.90450 1.90505 1.91250 1.91190 1.85407 1.94698 1.93699 1.93692 1.88120 1.88129 1.87765 2.11070 2.13231 2.04017 1.98874 1.89136 1.90078 1.91072 1.86520 1.90580 2.10331 2.17144 2.00812 0.06921 3.03242 -0.04729 3.09465 3.05533 -0.08592 1.31773 -0.81386 -2.88519 -1.78514 2.36646 0.29513 -0.05910 3.10844 -3.00426 0.16328 3.13944 -1.01196 1.01084 -1.01061 1.12117 -3.13922 1.01171 -3.13970 -1.11690 -3.11243 -0.99042 1.03287 1.03822 -3.12296 -1.09967 -0.98379 1.13821 -3.12168 -3.12945 1.02195 -0.99935 1.02072 -1.11107 -3.13237 -1.00086 -3.13264 1.12923 -3.13832 1.03715 -1.00695 1.02255 -1.08516 -3.12926 -1.00636 -3.11407 1.12502 3.13956 1.01014 -1.01294 -1.01143 -3.14084 1.11926 1.00958 -1.11984 3.14026 -3.00381 1.10866 -0.93783 -0.87717 -3.04789 1.18881 1.14587 -1.02485 -3.07134 -3.13844 -1.00626 1.01295 -1.00782 1.12435 -3.13962 1.01208 -3.13893 -1.11972 0.88813 -2.25382 3.05137 -0.09057 -1.18977 1.95147 3.14112 1.04302 -1.04390 1.01344 -1.08466 3.11160 -1.01412 -3.11221 1.08405 1.97331 -1.19538 -2.18899 0.92551 -0.12704 2.98745 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000011 0.009808 0.002291 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.628503e-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 R39 R40 1 2 3 3 4 4 4 5 5 6 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 16 16 16 15 17 5 41 15 16 37 17 40 7 8 18 19 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 15 30 31 14 32 33 34 35 36 17 38 39 1.279 1.2833 1.4373 1.0112 1.3811 1.4764 1.0209 1.364 1.0335 1.5453 1.5454 1.1101 1.1098 1.5455 1.1103 1.1102 1.544 1.1103 1.1104 1.5454 1.1103 1.1102 1.5498 1.1061 1.1086 1.546 1.1103 1.1104 1.5252 1.1075 1.1082 1.5441 1.1093 1.1093 1.1056 1.1065 1.1065 1.5382 1.1052 1.1007 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 5 15 15 16 3 3 17 7 7 7 8 8 18 6 6 6 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 9 9 9 13 13 28 10 10 10 15 15 30 11 11 11 14 14 32 13 13 13 34 34 35 1 1 4 4 4 4 17 17 38 2 2 5 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 41 16 37 37 17 40 40 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 15 30 31 30 31 31 14 32 33 32 33 33 34 35 36 35 36 36 4 12 12 17 38 39 38 39 39 5 16 16 101.1259 121.7947 119.4229 118.7478 117.7858 116.0924 125.2631 113.2561 109.3138 109.2552 109.3707 109.1651 106.2394 113.2291 109.4033 109.2288 109.2745 109.2315 106.2345 112.7689 109.2164 109.2632 109.1853 109.8719 106.328 113.3492 109.3068 109.2263 109.2666 109.236 106.2075 112.4918 110.1022 109.7021 108.2023 109.4812 106.6829 113.2839 109.3143 109.4015 109.1912 109.197 106.2085 111.8678 110.4131 108.5802 111.1717 107.4237 107.1911 112.9917 109.1203 109.1515 109.5759 109.5451 106.2302 111.5546 110.9814 110.9783 107.7845 107.7891 107.5808 120.9315 122.1784 116.8901 113.9582 108.3709 108.8989 109.4692 106.8658 109.1957 120.5058 124.4165 115.0596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 16 16 37 37 15 15 15 37 37 37 3 3 40 40 8 8 8 18 18 18 19 19 19 7 7 7 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 30 30 31 31 11 11 11 32 32 32 33 33 33 4 4 38 38 39 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 5 5 15 15 15 15 16 16 16 16 16 16 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 40 1 12 1 12 17 38 39 17 38 39 2 16 2 16 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 15 30 31 15 30 31 15 30 31 14 32 33 14 32 33 14 32 33 1 4 1 4 1 4 34 35 36 34 35 36 34 35 36 2 5 2 5 2 3.9202 173.8785 -2.7127 177.334 175.1207 -4.8326 75.494 -46.6383 -165.3163 -102.3536 135.5141 16.8361 -3.3322 178.1497 -172.2751 9.2068 179.8886 -57.9695 57.9286 -57.8924 64.2495 -179.8524 57.9763 -179.8818 -63.9837 -178.3134 -56.731 59.194 59.4993 -178.9183 -62.9933 -56.3508 65.2316 -178.8434 -179.307 58.5493 -57.2613 58.4794 -63.6644 -179.475 -57.3484 -179.4922 64.6973 -179.7744 59.4579 -57.6564 58.6256 -62.1422 -179.2564 -57.6237 -178.3915 64.4943 179.879 57.8714 -58.0425 -57.9548 -179.9624 64.1237 57.8388 -64.1688 179.9173 -172.0752 63.5498 -53.6959 -50.2226 -174.5975 68.1568 65.6818 -58.6932 -175.9389 -179.8194 -57.6572 58.0355 -57.7431 64.4191 -179.8882 57.9881 -179.8498 -64.157 50.6933 -129.354 174.6438 -5.4035 -68.3719 111.5808 179.992 59.7795 -59.7918 58.0855 -62.1269 178.3018 -58.0837 -178.2962 62.1325 113.1526 -68.3951 -125.3216 53.1307 -7.1843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 220.13999999999993 AuxInfo=1/0/N:14,13,11,9,7,6,8,10,12,16,15,17,4,5,1,2,3/CRV:11.3,12.3,15.1,16.1/rA:41O1O1ONNCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9;s10;s11;s13;s1s4s12;s4;s2s5s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s4;s16;s16;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.016279 0.000000 5.214551 2.700410 0.000000 2.321986 2.757843 4.727361 0.000000 4.162526 2.309697 1.401338 3.581348 0.000000 5.271849 7.995276 9.923142 6.289495 9.120176 0.000000 6.722627 9.130542 11.210232 7.501308 10.447791 1.531119 0.000000 4.352189 6.748909 8.862925 4.947005 8.005832 1.532723 2.559154 0.000000 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13.490444 5.451463 5.149870 4.786686 4.440169 6.798051 7.044159 3.128880 2.575927 7.728522 7.925735 2.534038 3.093393 9.504740 9.231580 0.000000 10.583594 14.746735 14.389908 11.351223 13.319930 5.282520 4.252170 6.690447 2.809352 7.821452 2.178488 9.201265 1.109305 2.181902 10.362113 12.556811 13.585860 5.167773 5.459827 4.446517 4.783009 7.030923 6.821790 2.581197 3.132157 7.958791 7.754448 3.093599 2.532849 9.345226 9.406704 1.774516 0.000000 12.655740 16.850480 16.307249 13.523355 15.344562 7.359586 6.099147 8.670373 4.780581 9.931271 3.540205 11.236865 2.204734 1.105621 12.469326 14.776611 15.701836 7.467544 7.456785 6.272166 6.260790 8.774441 8.803990 4.939188 4.936133 10.012848 10.022590 3.818526 3.820099 11.402236 11.269702 2.530753 2.530280 0.000000 11.913039 16.025258 15.378128 12.799390 14.508459 6.719179 5.316714 7.857119 4.282840 9.223343 2.843431 10.405368 2.198171 1.106505 11.706781 14.107763 14.914434 7.074087 6.832873 5.504522 5.193558 7.762745 8.000230 4.814498 4.469705 9.309009 9.496729 2.615395 3.166508 10.588078 10.283988 2.548543 3.108333 1.787199 0.000000 12.112369 16.086251 15.732811 12.725496 14.750332 6.726950 5.319282 7.865103 4.284728 9.242422 2.843490 10.422275 2.198150 1.106530 11.760950 14.055093 15.000760 6.855979 7.070393 5.209094 5.490929 7.968245 7.803408 4.475368 4.813474 9.501709 9.352814 3.163487 2.617623 10.443684 10.441928 3.108588 2.548095 1.787271 1.785612 0.000000 3.223399 3.880088 5.119735 1.020945 3.904022 6.292185 7.496257 4.978861 8.812567 3.878356 10.050142 2.616864 11.364022 12.610490 2.082109 2.161494 3.167680 6.293819 6.661128 7.418699 7.731451 5.334582 4.843621 8.817622 9.073179 4.456255 3.872927 10.224335 10.000537 2.254179 3.255687 11.561397 11.366707 13.528542 12.788975 12.611583 0.000000 2.657358 3.226269 4.072748 2.104695 2.690588 7.310507 8.777805 6.356417 9.835902 4.851767 11.271623 4.143059 12.385344 13.793146 2.702247 1.105178 2.172698 7.191876 7.286064 9.002442 9.074991 6.776649 6.643540 9.755051 9.809245 4.832444 4.643068 11.500242 11.456349 4.473171 4.822271 12.358130 12.320589 14.588331 14.015831 13.981959 2.933196 0.000000 3.873898 2.586240 4.529949 2.108061 3.337618 8.099101 9.456215 6.957140 10.643124 5.607785 11.993554 4.570202 13.204663 14.541972 3.373993 1.100651 2.135373 7.968779 8.288694 9.484174 9.752374 7.366366 6.975645 10.549633 10.780166 5.888687 5.401167 12.225028 12.024551 4.497069 5.212154 13.309276 13.128496 15.396307 14.770823 14.606543 2.345634 1.797987 0.000000 1.909732 3.256828 2.107209 2.969375 1.033467 7.259398 8.613570 6.207457 9.746956 4.856589 11.095729 4.012194 12.270520 13.608679 2.673440 2.675064 2.134574 7.527289 7.013049 9.018485 8.591413 6.195888 6.746109 9.955660 9.558920 4.479801 5.218536 11.073598 11.420085 4.751816 4.080840 12.116090 12.436254 14.443146 13.626315 13.912976 3.901012 2.670140 3.724828 0.000000 4.620485 2.062913 1.011202 4.574700 1.910268 9.830190 11.091462 8.599291 12.342849 7.358150 13.614439 6.174439 14.876748 16.149263 4.931468 3.808452 2.279611 10.134137 9.687414 11.376785 10.978848 8.469870 8.953985 12.592943 12.224337 7.157513 7.736921 13.518289 13.854795 6.610572 6.066332 14.773015 15.084012 17.037142 16.105616 16.392556 5.167998 4.255077 4.337272 2.834156 0.000000 2.0018288 0.0786621 0.0773222 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= 197 198 200 200 201 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 8369 LenP2D= 26293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.33D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 199 200 200 200 200 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -805.234064782641 -804.972306128608 0.261758654033 -805.558252748380 -0.585946619772 -805.579400307234 -0.021147558853 -805.731005604137 -0.151605296903 -805.755364322197 -0.024358718060 -805.759140626832 -0.003776304635 -805.759538944892 -0.000398318060 -805.759553832633 -0.000014887741 -805.759692089931 -0.000138257298 -805.759692096912 -0.000000006981 -805.759692305175 -0.000000208263 -805.759692387501 -0.000000082326 -805.759692412294 -0.000000024794 -805.759692413392 -0.000000001098 -805.759692413458 -0.000000000066 -805.759692413507 -0.000000000049 -805.759692414 17 8.028583514580e+02 -4.146180278014e+03 1.405192093131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.04054599e-01 -1.23186121e+00 5.89032266e-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 40 41 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014061696 0.012728694 0.050496652 0.010645325 0.026360661 -0.031332903 -0.020284885 0.013305209 -0.008144462 0.002441601 -0.010880135 0.006522473 0.014970152 -0.011968380 -0.006074032 -0.001039935 -0.000896349 -0.002275607 0.000237604 -0.000900426 0.002938989 -0.000981864 0.001579360 0.002012008 -0.004207257 -0.001478247 -0.004696628 0.000800392 0.000824331 -0.000678010 -0.004112094 0.002143464 0.008935577 0.005127897 0.000089416 0.002455272 0.000667768 -0.001546945 -0.005950090 0.006173259 0.001504682 0.002078161 0.009957700 -0.010000548 -0.048805099 0.006245601 -0.006720795 -0.001347722 -0.013135012 -0.017880202 0.024772746 0.001294262 -0.004344953 0.006958824 -0.001819325 0.006974533 0.004189435 0.001235751 -0.007221650 -0.004589870 -0.000908413 0.004754057 -0.006746088 -0.000482922 0.004511264 -0.007358790 0.001892137 -0.007511437 -0.004126086 0.000656813 -0.004563533 0.006700285 -0.000459686 0.007165309 0.004120137 -0.001752714 0.004807355 0.003175209 -0.000365678 -0.003134067 0.005592311 0.000107322 0.004550149 -0.006814039 0.001592239 -0.006975085 -0.003779030 0.001955008 -0.006637512 -0.005151308 0.000732214 0.003311778 -0.007114800 -0.002392234 0.006551917 0.003907326 -0.001348090 -0.004168411 0.006880525 0.007896841 0.001523161 0.002210150 0.000788391 0.003997543 -0.006172290 0.001788862 -0.006267788 -0.003301219 0.001824212 0.002423607 -0.002895966 0.000631732 -0.003480840 0.006462475 -0.005850842 -0.005796549 -0.001570068 -0.001023775 -0.009361162 0.002518730 -0.005436661 0.022628523 0.015996822 0.050496652 0.009976013 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -805.800361957920 -805.800370442689 -0.000008484770 -805.800369815781 0.000000626909 -805.800370603338 -0.000000787558 -805.800370618994 -0.000000015656 -805.800370626276 -0.000000007281 -805.800370626680 -0.000000000404 -805.800370626758 -0.000000000078 -805.800370626763 -0.000000000005 -805.800370627 9 8.018070869542e+02 -4.143559116663e+03 1.404029065605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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0.85921 0.97078 0.86957 1.04060 1.27498 1.05463 0.27322 0.48188 0.37410 1.13255 0.85919 0.96805 0.92897 1.03242 1.03264 1.30460 0.27072 0.36666 0.48290 1.15919 0.83113 0.82848 0.70127 0.98884 1.06399 1.05018 0.17534 0.29245 0.27492 1.15932 0.83099 0.84869 0.70799 0.99091 0.89771 1.14727 0.24054 0.09717 0.38536 1.17431 0.81421 0.72345 0.62089 0.85812 0.91551 0.87863 0.04928 0.20922 0.14084 1.17431 0.81421 0.72361 0.61890 0.85914 0.91354 0.87849 0.05050 0.20389 0.14423 1.17431 0.81422 0.72362 0.62014 0.85860 0.91459 0.87964 0.04692 0.19356 0.14298 1.17431 0.81422 0.72386 0.61821 0.85982 0.91338 0.87819 0.04776 0.19906 0.14372 1.17430 0.81424 0.72441 0.62237 0.84096 0.93242 0.88161 0.03894 0.21951 0.12471 1.17432 0.81424 0.72487 0.61200 0.85905 0.91259 0.87757 0.04251 0.19688 0.13953 1.17426 0.81416 0.72429 0.66347 0.85845 0.93271 0.88921 0.08801 0.24256 0.15096 1.17431 0.81428 0.72447 0.60720 0.85340 0.91512 0.88025 0.04755 0.19474 0.14513 1.17426 0.81436 0.72496 0.68428 0.88185 0.91451 0.90233 0.16508 0.23022 0.20418 1.17459 0.81401 0.79191 0.25644 0.87562 0.78499 0.80193 0.06322 0.07345 0.07597 1.17427 0.81423 0.73212 0.67161 0.80322 0.92766 0.92630 0.05109 0.18672 0.18430 1.17449 0.81422 0.79004 0.20874 0.85752 0.85611 0.78593 0.06752 0.03316 0.14092 0.51371 0.29152 0.51343 0.28806 0.51380 0.29445 0.51366 0.29302 0.51327 0.29305 0.51409 0.29374 0.51365 0.29632 0.51354 0.29528 0.51042 0.24785 0.51357 0.28304 0.51350 0.29813 0.51356 0.29887 0.51346 0.27616 0.50672 0.25531 0.51412 0.29027 0.51418 0.29100 0.51136 0.27279 0.51092 0.27906 0.51095 0.27967 0.49337 0.18968 0.50578 0.22960 0.50827 0.24367 0.46085 0.14536 0.46378 0.16306 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 40 41 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.318863 -0.331509 -0.378703 -0.365792 -0.305956 -0.384446 -0.380829 -0.368576 -0.372523 -0.373475 -0.353566 -0.538070 -0.356433 -0.696029 0.287872 -0.471527 0.271351 0.194771 0.198514 0.191747 0.193315 0.193677 0.192176 0.190030 0.191183 0.241734 0.203389 0.188364 0.187565 0.210388 0.237975 0.195611 0.194820 0.215846 0.210018 0.209374 0.316951 0.264622 0.248054 0.393796 0.373155 0.00000 1.69348428e+00 -1.25599166e+00 -5.19542966e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3044 -3.1924 -1.3205 5.5194 -141.3859 -103.3212 -106.0822 9.4979 0.0682 -0.9264 -24.4562 13.6086 10.8476 9.4979 0.0682 -0.9264 190.0908 -12.7266 -11.8869 -17.8665 -14.5030 25.2111 -24.9866 -1.2789 -9.8416 13.3579 -19013.8156 -554.3849 -345.1428 -345.7421 -112.4088 -67.8942 -23.8343 17.5762 -24.9111 -2918.1426 -2889.2260 -134.9158 -100.4154 26.5304 -50.8523 0 -805.8003706 5.048E-9 1.85E-5 -18.1825633,10.1176554,8.0649079,7.0614373,0.0506915,-0.6887418 C01 [X(C12H24N2O3)] 1.6934843 -1.2559917 -0.519543 @ 0.000018381 -0.000036232 -0.000054539 -0.000008043 -0.000017756 -0.000024594 0.000033307 -0.000031008 0.000007890 -0.000023225 0.000028348 0.000004924 -0.000022623 -0.000083511 0.000022891 -0.000004704 0.000000702 0.000005904 0.000003292 -0.000000825 -0.000002362 0.000011520 -0.000003034 0.000000729 0.000000274 0.000001924 0.000005064 -0.000004765 -0.000010897 0.000019318 -0.000000170 -0.000001825 -0.000006506 -0.000001636 -0.000000946 -0.000032153 0.000001805 0.000003955 0.000005505 0.000000531 0.000002436 -0.000002819 -0.000035802 0.000023211 0.000066144 0.000028809 -0.000019183 -0.000003539 0.000039121 0.000097047 0.000027670 0.000002079 0.000001774 -0.000000167 0.000000006 -0.000000729 -0.000001598 -0.000001605 -0.000000617 0.000002159 -0.000000738 0.000002991 -0.000000552 -0.000003027 0.000002171 0.000000348 -0.000001512 0.000000609 0.000001008 0.000003565 0.000001469 -0.000000028 -0.000002224 -0.000000617 -0.000001840 0.000001412 0.000006730 -0.000002396 0.000005084 -0.000003128 -0.000005247 -0.000000445 0.000002703 0.000002091 -0.000001841 0.000000889 0.000000633 0.000000550 0.000004653 -0.000005304 0.000001529 0.000000301 0.000011317 -0.000002699 -0.000000425 0.000000225 0.000002795 -0.000000245 -0.000000730 -0.000000770 0.000001352 0.000000431 0.000000312 0.000001181 0.000001905 -0.000002016 0.000000513 0.000001008 -0.000003547 -0.000001646 -0.000001561 0.000006536 0.000001453 -0.000001794 -0.000012970 -0.000001603 0.000005889 -0.000029209 0.000025281 -0.000041923 0.000002660 0.000002534 -0.000003400 220.13999999999993 AuxInfo=1/0/N:14,13,11,9,7,6,8,10,12,16,15,17,4,5,1,2,3/CRV:11.3,12.3,15.1,16.1/rA:41O1O1ONNCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9;s10;s11;s13;s1s4s12;s4;s2s5s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s4;s16;s16;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000135549 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C12H24N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:14,13,11,9,7,6,8,10,12,16,15,17,4,5,1,2,3/CRV:11.3,12.3,15.1,16.1/rA:41O1O1ONNCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9;s10;s11;s13;s1s4s12;s4;s2s5s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s4;s16;s16;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15025.inp" -scrdir="/scratch/" chk=000135549-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 000135549 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 1 1 1 1 1 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 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| 0.000202 0.000052 0.061446 0.026829 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.766763e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1131.9225933489 218 504 218 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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 0 0 220.13999999999993 AuxInfo=1/0/N:14,13,11,9,7,6,8,10,12,16,15,17,4,5,1,2,3/CRV:11.3,12.3,15.1,16.1/rA:41O1O1ONNCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9;s10;s11;s13;s1s4s12;s4;s2s5s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s4;s16;s16;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.511295 0.000000 3.966883 2.691489 0.000000 2.314971 3.501623 4.398967 0.000000 2.761731 2.298847 1.437254 3.081111 0.000000 5.410344 9.504174 9.179324 6.183642 8.096676 0.000000 6.817116 10.802317 10.445597 7.498427 9.434219 1.545334 0.000000 4.430363 8.228030 8.016858 4.947450 6.956700 1.545441 2.581160 0.000000 7.922492 12.081838 11.650687 8.754800 10.621167 2.580795 1.545484 3.963802 0.000000 3.002648 6.935032 6.777943 3.642745 5.615908 2.572816 3.957717 1.544023 5.153406 0.000000 9.306308 13.379888 12.930073 10.067207 11.953577 3.964584 2.582625 5.163746 1.545393 6.502202 0.000000 2.457536 5.666388 5.712045 2.477700 4.587849 3.955016 5.153320 2.572287 6.499313 1.549786 7.735757 0.000000 10.466516 14.661302 14.158072 11.332697 13.165674 5.162814 3.965763 6.509942 2.582060 7.735221 1.545967 9.065802 0.000000 11.829414 15.952965 15.439623 12.636164 14.488624 6.505116 5.159216 7.740303 3.960823 9.062592 2.576598 10.312199 1.544050 0.000000 1.278955 4.393660 4.479085 1.381115 3.215257 5.116538 6.461419 3.921033 7.694802 2.547301 9.025458 1.525164 10.274996 11.591818 0.000000 2.821367 2.498854 3.783148 1.476415 2.450310 7.430879 8.818226 6.296316 9.999651 4.886703 11.368644 3.866636 12.575148 13.925619 2.497196 0.000000 3.252800 1.283310 2.398781 2.527878 1.364047 8.354555 9.697762 7.144542 10.929401 5.788426 12.262810 4.626429 13.506732 14.827892 3.244805 1.538181 0.000000 5.624107 9.629619 9.525259 6.212131 8.337188 1.110069 2.180605 2.181436 2.809539 2.813579 4.255871 4.251822 5.283759 6.690082 5.282409 7.393159 8.475131 0.000000 5.213970 9.549907 8.953299 6.385601 7.928737 1.109818 2.179659 2.178584 2.809175 2.785439 4.248044 4.234298 5.276653 6.678450 5.188420 7.517981 8.346264 1.775667 0.000000 7.223622 10.929279 10.808837 7.570488 9.763257 2.181946 1.110314 2.812134 2.180409 4.258704 2.815973 5.280237 4.257643 5.283189 6.680456 8.949388 9.890118 2.538789 3.096486 0.000000 6.906379 10.857286 10.306276 7.711607 9.414564 2.179590 1.110186 2.809017 2.179756 4.237953 2.806398 5.264804 4.249770 5.270503 6.604298 9.050475 9.777800 3.095537 2.533304 1.776101 0.000000 4.586060 8.313784 7.852214 5.277077 6.947734 2.179575 2.799537 1.110258 4.244086 2.177931 5.267946 2.800935 6.677503 7.803385 4.167721 6.631584 7.267978 3.096021 2.540430 3.119458 2.569227 0.000000 5.019464 8.379940 8.475136 5.038230 7.384413 2.180290 2.819633 1.110401 4.258843 2.186909 5.295985 2.803814 6.701361 7.835736 4.256532 6.460437 7.388753 2.529177 3.094469 2.594392 3.148410 1.777315 0.000000 8.077465 12.186558 11.932300 8.780123 10.812746 2.814713 2.180810 4.255891 1.110290 5.283472 2.180209 6.688652 2.810772 4.250832 7.812040 9.977673 11.028136 2.586652 3.140935 2.533036 3.095790 4.783046 4.448459 0.000000 7.783075 12.111587 11.468497 8.891711 10.487766 2.803327 2.179715 4.246668 1.110221 5.256296 2.179761 6.667700 2.809354 4.247813 7.736353 10.056942 10.916513 3.123581 2.574003 3.095499 2.538119 4.438956 4.787964 1.775797 0.000000 2.643700 6.994895 6.459883 3.983124 5.368598 2.822633 4.254060 2.186672 5.285417 1.106133 6.686375 2.167106 7.823012 9.194916 2.696785 5.027752 5.776960 3.168390 2.579360 4.798369 4.428595 2.529898 3.104147 5.485463 5.152996 0.000000 3.337824 7.087499 7.214280 3.673069 5.930844 2.803252 4.256262 2.183382 5.279150 1.108606 6.695507 2.185591 7.826053 9.208639 2.839963 4.807347 5.938999 2.587487 3.100856 4.469648 4.782521 3.096437 2.551316 5.173727 5.434516 1.776681 0.000000 9.367257 13.420432 12.812921 10.223756 11.933375 4.249966 2.811805 5.279485 2.180831 6.673333 1.110294 7.807711 2.179738 2.801672 9.124629 11.545919 12.322082 4.787650 4.435974 3.141928 2.578173 5.147380 5.477810 3.096222 2.535870 6.794468 7.038754 0.000000 9.615503 13.490462 13.231935 10.129165 12.222258 4.259527 2.814538 5.289084 2.182004 6.696984 1.110353 7.827875 2.179857 2.803713 9.191175 11.479259 12.423404 4.457944 4.789140 2.591493 3.130363 5.448982 5.185852 2.537390 3.096728 7.052102 6.841615 1.775917 0.000000 3.355160 5.813695 6.295800 2.559769 5.155862 4.287169 5.340718 2.859676 6.737216 2.196741 7.890227 1.107491 9.262425 10.450400 2.184664 4.033350 4.920877 4.461736 4.807027 5.235145 5.531711 3.206807 2.641105 6.852547 7.074251 3.091720 2.521687 8.019000 7.826362 0.000000 2.808592 5.848175 5.559111 3.122839 4.654331 4.207031 5.215391 2.753541 6.631193 2.173602 7.754720 1.108236 9.141571 10.308629 2.136948 4.444428 4.880050 4.752165 4.415426 5.385882 5.090578 2.521506 3.058946 6.993961 6.762018 2.538048 3.090451 7.668650 7.876140 1.783323 0.000000 10.355670 14.679965 14.003073 11.432865 13.052627 5.272056 4.248418 6.680521 2.805888 7.798407 2.178062 9.181620 1.109277 2.182279 10.300343 12.614737 13.490444 5.451463 5.149869 4.786686 4.440169 6.798051 7.044159 3.128880 2.575927 7.728522 7.925735 2.534038 3.093393 9.504739 9.231580 0.000000 10.583594 14.746735 14.389908 11.351224 13.319931 5.282521 4.252171 6.690448 2.809353 7.821452 2.178488 9.201266 1.109304 2.181901 10.362113 12.556812 13.585860 5.167773 5.459827 4.446517 4.783009 7.030923 6.821790 2.581197 3.132157 7.958792 7.754449 3.093599 2.532848 9.345226 9.406704 1.774516 0.000000 12.655741 16.850479 16.307249 13.523356 15.344562 7.359586 6.099148 8.670373 4.780581 9.931271 3.540205 11.236865 2.204734 1.105621 12.469326 14.776612 15.701836 7.467544 7.456786 6.272166 6.260790 8.774441 8.803990 4.939189 4.936134 10.012849 10.022590 3.818526 3.820099 11.402236 11.269702 2.530754 2.530279 0.000000 11.913039 16.025257 15.378128 12.799390 14.508460 6.719179 5.316714 7.857119 4.282841 9.223343 2.843431 10.405368 2.198170 1.106505 11.706781 14.107763 14.914434 7.074087 6.832873 5.504521 5.193558 7.762745 8.000231 4.814498 4.469705 9.309009 9.496729 2.615395 3.166508 10.588078 10.283988 2.548544 3.108332 1.787199 0.000000 12.112370 16.086251 15.732811 12.725496 14.750333 6.726950 5.319282 7.865103 4.284729 9.242422 2.843490 10.422275 2.198150 1.106530 11.760950 14.055093 15.000760 6.855978 7.070393 5.209093 5.490929 7.968245 7.803408 4.475368 4.813474 9.501709 9.352815 3.163487 2.617623 10.443684 10.441928 3.108589 2.548094 1.787271 1.785613 0.000000 3.223398 3.880087 5.119734 1.020944 3.904022 6.292185 7.496257 4.978860 8.812567 3.878356 10.050143 2.616864 11.364022 12.610491 2.082109 2.161493 3.167679 6.293820 6.661128 7.418700 7.731452 5.334582 4.843621 8.817622 9.073179 4.456254 3.872927 10.224336 10.000537 2.254179 3.255686 11.561397 11.366708 13.528542 12.788976 12.611583 0.000000 2.657358 3.226269 4.072748 2.104694 2.690588 7.310507 8.777805 6.356417 9.835901 4.851767 11.271623 4.143059 12.385344 13.793146 2.702247 1.105178 2.172697 7.191876 7.286064 9.002442 9.074991 6.776649 6.643540 9.755051 9.809245 4.832443 4.643067 11.500242 11.456349 4.473171 4.822271 12.358129 12.320589 14.588331 14.015831 13.981959 2.933195 0.000000 3.873898 2.586240 4.529949 2.108061 3.337618 8.099102 9.456214 6.957140 10.643124 5.607785 11.993555 4.570202 13.204663 14.541972 3.373993 1.100651 2.135373 7.968780 8.288695 9.484174 9.752375 7.366366 6.975645 10.549633 10.780167 5.888687 5.401167 12.225029 12.024551 4.497069 5.212154 13.309275 13.128497 15.396308 14.770823 14.606543 2.345634 1.797987 0.000000 1.909733 3.256828 2.107209 2.969376 1.033467 7.259398 8.613570 6.207458 9.746956 4.856589 11.095729 4.012195 12.270521 13.608679 2.673441 2.675065 2.134574 7.527290 7.013049 9.018486 8.591413 6.195889 6.746109 9.955660 9.558920 4.479801 5.218536 11.073599 11.420085 4.751817 4.080841 12.116090 12.436255 14.443147 13.626316 13.912976 3.901012 2.670141 3.724829 0.000000 4.620485 2.062913 1.011202 4.574700 1.910268 9.830190 11.091462 8.599291 12.342848 7.358150 13.614438 6.174439 14.876748 16.149262 4.931467 3.808452 2.279612 10.134137 9.687414 11.376786 10.978848 8.469870 8.953984 12.592943 12.224337 7.157513 7.736921 13.518289 13.854795 6.610573 6.066331 14.773014 15.084012 17.037142 16.105616 16.392556 5.167997 4.255077 4.337272 2.834156 0.000000 C12H24N2O3 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 0 0 220.13999999999993 AuxInfo=1/0/N:14,13,11,9,7,6,8,10,12,16,15,17,4,5,1,2,3/CRV:11.3,12.3,15.1,16.1/rA:41O1O1ONNCCCCCCCCCC3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9;s10;s11;s13;s1s4s12;s4;s2s5s16;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s4;s16;s16;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0018286 0.0786621 0.0773222 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= 11325 NPrTT= 56374 LenC2= 8369 LenP2D= 26293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.33D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 199 199 199 199 199 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -805.323413457779 -805.140851279797 0.182562177982 -805.609473348035 -0.468622068238 -805.683997575236 -0.074524227200 -805.781447669975 -0.097450094740 -805.795485151554 -0.014037481578 -805.799911851330 -0.004426699776 -805.800444768516 -0.000532917187 -805.800471517990 -0.000026749473 -805.800252034306 0.000219483684 -805.800251725260 0.000000309045 -805.800252382616 -0.000000657355 -805.800252416898 -0.000000034283 -805.800252479033 -0.000000062134 -805.800252482978 -0.000000003945 -805.800252483447 -0.000000000469 -805.800252483488 -0.000000000040 -805.800252483476 0.000000000012 -805.800252483 18 8.018073203030e+02 -4.143559286066e+03 1.404029119930e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340064. IVT= 164188 IEndB= 164188 NGot= 939524096 MDV= 654435653 LenX= 654435653 LenY= 654387688 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= 23871 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187958. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 2.06D+02 6.99D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 6.67D+01 2.73D+00. 123 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 1.34D-01 7.12D-02. 122 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 7.53D-05 7.16D-04. 58 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 8.05D-09 9.19D-06. 5 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 5.46D-13 6.54D-08. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 1.79D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 556 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.493 3.393 141.930 3.704 2.082 120.488 264.611 21.730 286.511 15.107 18.769 206.065 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2093.699S 2017-07-10T01:27:00.000+02:00 -18.80397 -18.75608 -18.74366 -14.06811 -14.05657 -10.02325 -10.00567 -9.96492 -9.92343 -9.90436 -9.89791 -9.89230 -9.88972 -9.88799 -9.88745 -9.88619 -9.87936 -1.00731 -0.96837 -0.93108 -0.86780 -0.79021 -0.74236 -0.72439 -0.70243 -0.68113 -0.65539 -0.61579 -0.58021 -0.56498 -0.55261 -0.53031 -0.51689 -0.51056 -0.49308 -0.48645 -0.45538 -0.44713 -0.43223 -0.41933 -0.40126 -0.39553 -0.38721 -0.38097 -0.37533 -0.36892 -0.36401 -0.36078 -0.35705 -0.34634 -0.33434 -0.33191 -0.32726 -0.31054 -0.30758 -0.30534 -0.29058 -0.28988 -0.28884 -0.27956 -0.27868 -0.27309 -0.26244 -0.25320 -0.22901 -0.21709 -0.19093 -0.04919 -0.03424 0.01368 0.03548 0.07601 0.07914 0.08136 0.08829 0.09349 0.10384 0.10920 0.11512 0.11894 0.12402 0.12563 0.13281 0.14227 0.14809 0.14993 0.15431 0.15663 0.16370 0.16693 0.17045 0.17178 0.17452 0.17820 0.18433 0.18827 0.19347 0.19671 0.20494 0.21598 0.22439 0.22494 0.22632 0.23424 0.23972 0.24174 0.25254 0.26069 0.26904 0.27790 0.27893 0.28767 0.29146 0.30011 0.30549 0.30924 0.31468 0.32414 0.32992 0.33437 0.35007 0.35961 0.36899 0.37250 0.37436 0.38091 0.39014 0.40679 0.41393 0.42272 0.44030 0.44866 0.45229 0.45456 0.46831 0.48058 0.48402 0.48736 0.49847 0.50614 0.50905 0.53197 0.53873 0.54344 0.55419 0.56966 0.58601 0.62188 0.62360 0.63874 0.68968 0.71398 0.72085 0.75891 0.77502 0.79565 0.79754 0.80744 0.83287 0.84207 0.86971 0.88478 0.89944 0.91380 0.92153 0.94602 0.94742 0.96111 0.97111 0.97309 0.98151 0.99242 0.99718 1.01255 1.01370 1.03000 1.04231 1.08350 1.08412 1.09026 1.10956 1.11748 1.13082 1.14465 1.14663 1.15872 1.17086 1.17538 1.18877 1.20094 1.22303 1.26137 1.28528 1.29379 1.35743 1.43823 1.44756 1.53937 1.60847 1.64296 1.70138 22.39611 22.42277 22.50337 22.55091 22.57077 22.58365 22.61269 22.63727 22.65520 22.67040 22.68255 22.68861 31.41429 31.45995 41.45484 41.53495 41.55035 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 40 41 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.318802 -0.331521 -0.378707 -0.365707 -0.305966 -0.384457 -0.380857 -0.368545 -0.372521 -0.373540 -0.353579 -0.537933 -0.356297 -0.696157 0.287631 -0.471662 0.271464 0.194773 0.198519 0.191756 0.193320 0.193676 0.192175 0.190025 0.191185 0.241745 0.203397 0.188364 0.187570 0.210355 0.237950 0.195585 0.194792 0.215861 0.210042 0.209398 0.316986 0.264660 0.248071 0.393790 0.373158 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 O O O N N C C C C C C C C C C C C -0.318802 -0.331521 -0.005549 -0.048720 0.087824 0.008835 0.004220 0.017305 0.008689 0.071603 0.022355 -0.089628 0.034080 -0.060855 0.287631 0.041070 0.271464 0.00000 1.67127959e+00 -1.37578550e+00 -1.70853883e-01 2.14492571e+02 3.39336844e+00 1.41929723e+02 3.70358537e+00 2.08185588e+00 1.20487745e+02 -24.1908 -4.5973 -4.2820 -0.0008 0.0009 0.0010 4.3319 20.9977 27.4614 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.4877 20.9620 27.1379 29.1683 52.7594 62.1356 70.6605 86.3591 95.4392 111.6961 129.2858 134.4297 143.5087 168.0360 169.9798 206.3060 233.4864 237.2504 257.9481 297.9325 326.4557 348.9001 378.8265 429.7649 461.1352 475.3797 487.8728 545.7547 578.5320 621.9297 681.0553 720.7113 724.3427 726.4843 736.2362 760.3071 772.5149 816.5204 849.7305 881.0250 887.9030 913.3967 947.4027 960.1169 990.0317 992.2015 1011.7068 1028.4601 1038.8324 1048.8257 1063.6219 1071.4369 1080.1131 1081.7421 1114.3539 1120.5505 1183.9232 1204.3078 1210.8758 1220.8702 1238.1086 1246.4320 1258.0382 1262.3847 1274.9788 1279.9717 1283.8422 1291.7420 1295.0219 1299.5263 1318.8854 1331.9027 1341.3567 1350.1625 1354.4675 1355.9211 1358.8763 1388.5556 1433.2525 1447.2178 1460.3476 1460.6497 1464.2471 1467.6971 1474.1513 1477.9433 1479.6496 1480.5992 1485.8377 1488.9886 1495.2979 1572.3905 1599.9222 2949.5108 2950.3260 2951.4119 2955.6051 2962.2898 2967.5987 2971.4224 2975.2952 2982.4577 2983.8639 2989.7164 2998.0402 3011.5079 3021.5339 3025.6879 3031.1832 3040.0533 3061.8739 3068.1152 3070.3271 3115.7798 3273.6973 3374.5609 3560.6399 4.0010 4.6705 3.4568 2.0278 5.1867 1.9286 5.1381 3.2178 2.6618 2.2547 4.6423 2.0971 2.0299 4.1087 6.3533 4.5201 4.4284 1.1249 3.4144 4.5138 4.0572 3.9942 3.1404 2.8628 1.8828 2.9774 1.7313 1.3516 2.4243 3.7806 4.6442 1.0598 1.0931 1.4538 1.1123 1.5058 1.7123 1.2843 2.9074 1.2937 1.9078 4.2213 1.3567 2.9161 4.3169 4.7263 1.1676 3.6320 3.5100 2.9583 2.6900 2.4609 2.1500 2.2831 1.6682 2.6726 1.8238 1.4066 1.4014 1.4698 1.5328 1.3163 1.3866 1.3174 1.2130 1.0536 1.1700 1.1410 1.1252 1.2038 1.4030 1.2851 1.4362 1.5777 1.6399 1.6255 1.6947 1.2168 1.1413 1.1068 1.0717 1.0724 1.0655 1.0798 1.0818 1.0430 1.7709 1.1484 1.0910 1.0919 1.8335 6.5351 4.6871 1.0585 1.0586 1.0589 1.0593 1.0590 1.0587 1.0363 1.0601 1.0767 1.0844 1.0950 1.0994 1.1026 1.0633 1.1024 1.1019 1.1047 1.1035 1.1007 1.0993 1.1004 1.0639 1.0890 1.0787 0.0004 0.0012 0.0015 0.0010 0.0085 0.0044 0.0151 0.0141 0.0143 0.0166 0.0457 0.0223 0.0246 0.0684 0.1082 0.1133 0.1422 0.0373 0.1339 0.2361 0.2548 0.2865 0.2655 0.3115 0.2359 0.3964 0.2428 0.2372 0.4781 0.8616 1.2692 0.3243 0.3379 0.4521 0.3552 0.5128 0.6021 0.5045 1.2369 0.5916 0.8861 2.0750 0.7175 1.5838 2.4930 2.7414 0.7042 2.2634 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