Gaussian 09 GINC-KIMIK2033 CBGUSER 000249556 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:13,15,8,9,11,14,7,6,12,5,10,4,3,2,1/E:(3,4)/CRV:9.2,11.3,13.1,14.1/rA:36OO1N1CCCCCCC3CC2CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s1s2s4;s7;s3s4;s11;s1;s14;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16137.inp" -scrdir="/scratch/" chk=000249556.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249556 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 16 16 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 14 14 14 15 15 15 10 14 10 12 5 6 10 12 8 9 16 7 17 18 11 19 20 21 22 23 24 25 26 13 27 28 29 30 31 15 32 33 34 35 36 1.375 1.4652 1.2047 1.1544 1.5712 1.5497 1.5397 1.4674 1.529 1.5304 1.1219 1.5329 1.1098 1.1105 1.5353 1.1081 1.109 1.0964 1.0969 1.0979 1.0969 1.0967 1.0976 1.5266 1.1078 1.1079 1.0967 1.0958 1.0963 1.5137 1.1054 1.1047 1.097 1.101 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 5 6 6 10 4 4 4 8 8 9 4 4 4 7 7 17 6 6 6 11 11 19 5 5 5 21 21 22 5 5 5 24 24 25 1 1 2 7 7 7 13 13 27 11 11 11 29 29 30 1 1 1 15 15 32 14 14 14 34 34 35 1 4 4 4 4 4 4 5 5 5 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 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 6 10 12 10 12 12 8 9 16 9 16 16 7 17 18 17 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 4 4 13 27 28 27 28 28 29 30 31 30 31 31 15 32 33 32 33 33 34 35 36 35 36 36 117.8313 111.0334 108.9177 109.7687 107.988 110.042 109.042 111.3503 110.7436 106.4438 110.6142 109.0088 108.5384 113.2817 109.0365 108.491 109.7227 109.9951 106.0499 111.0724 110.5951 110.3326 109.6905 109.6554 105.3379 112.174 110.888 112.0934 107.2087 107.3467 106.8366 110.9655 112.0821 112.2965 106.8881 106.7743 107.5213 122.3942 108.5781 129.0175 111.4458 109.9956 109.964 109.6905 109.6334 105.9632 111.6555 111.2226 111.7226 107.3581 107.221 107.4183 109.8579 100.6139 108.5069 113.399 112.706 110.9958 111.4025 111.2081 111.726 107.2225 107.6815 107.3738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 3 3 12 12 4 4 13 13 -1 -2 180.2026 estimate D2E/DX2|estimate D2E/DX2 181.6593 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 14 14 10 10 10 6 6 6 10 10 10 12 12 12 5 5 5 10 10 10 12 12 12 5 5 6 6 12 12 4 4 4 9 9 9 16 16 16 4 4 4 8 8 8 16 16 16 4 4 4 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 27 27 27 28 28 28 1 1 1 32 32 32 33 33 33 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 2 4 15 32 33 8 9 16 8 9 16 8 9 16 7 17 18 7 17 18 7 17 18 1 2 1 2 1 2 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 19 20 11 19 20 11 19 20 13 27 28 13 27 28 13 27 28 29 30 31 29 30 31 29 30 31 34 35 36 34 35 36 34 35 36 1.6533 -179.4145 77.4385 -162.742 -46.1814 -62.8553 173.622 55.8301 178.3586 54.8359 -62.956 59.04 -64.4826 177.7254 178.609 56.1223 -58.9511 -62.0467 175.4665 60.3931 56.8732 -65.6136 179.313 54.4648 -126.6956 -66.211 112.6286 174.235 -6.9254 55.5859 175.42 -65.2726 179.1821 -60.9837 58.3237 -61.5516 58.2825 177.5899 178.2647 -62.3173 58.8478 54.3193 173.7373 -65.0977 -65.2307 54.1874 175.3524 177.3495 55.3081 -60.8338 -60.5456 177.413 61.2711 55.7493 -66.2921 177.566 179.5124 -58.6061 57.725 -57.9214 63.9601 -179.7088 57.3015 179.1831 -64.4859 -60.0293 -179.9327 60.0419 177.9128 58.0094 -62.016 61.9495 -57.9539 -177.9793 171.9196 -68.5289 51.4323 60.2246 179.7762 -60.2627 -66.9517 52.5999 172.561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 216 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 8180 LenP2D= 26826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.72D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00278 0.00294 0.00307 0.00334 0.00371 0.00414 0.00568 0.00581 0.00802 0.02034 0.03394 0.03423 0.03507 0.03536 0.04374 0.04600 0.04789 0.04818 0.04825 0.04980 0.05057 0.05120 0.05351 0.05407 0.05498 0.05556 0.05600 0.05622 0.05685 0.05707 0.05850 0.06269 0.07024 0.07279 0.08213 0.08338 0.08509 0.08747 0.11676 0.12015 0.12196 0.12339 0.13785 0.14484 0.15805 0.15988 0.16000 0.16000 0.16000 0.16001 0.16005 0.16008 0.16018 0.16058 0.16106 0.16776 0.17300 0.17893 0.20551 0.21668 0.21881 0.22027 0.22369 0.24753 0.25144 0.26106 0.26664 0.28314 0.28786 0.28988 0.29179 0.29519 0.29688 0.30314 0.30960 0.31545 0.32524 0.32706 0.32737 0.32818 0.32833 0.32879 0.33092 0.33187 0.33595 0.33938 0.33959 0.33970 0.34007 0.34025 0.34044 0.34072 0.34091 0.34126 0.34195 0.34385 0.35944 0.37422 0.50837 0.92185 1.26247 RFO step: Lambda=-1.42016901D-07. 1 2 3 0.00161861 0.00000141 0.00000000 0.00000086 0.00000005 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.63576 2.83305 2.35853 2.25301 3.00528 2.97196 2.92676 2.79916 2.92052 2.92274 2.09246 2.91734 2.08926 2.09058 2.92118 2.09556 2.09440 2.08581 2.08855 2.08955 2.08799 2.08841 2.08926 2.91696 2.09670 2.09608 2.09020 2.08880 2.09066 2.89223 2.08158 2.08666 2.08969 2.08409 2.08587 2.03120 1.94455 1.90360 1.91133 1.90116 1.90538 1.89722 1.95974 1.94425 1.82908 1.92768 1.90230 1.89697 1.99854 1.88662 1.87124 1.90276 1.92011 1.88089 1.95558 1.92031 1.91616 1.90350 1.90669 1.85900 1.96560 1.90985 1.94085 1.87466 1.89096 1.87879 1.91846 1.95750 1.93946 1.87936 1.88275 1.88368 2.15868 1.91147 2.21296 1.96636 1.90900 1.90523 1.91280 1.91085 1.85634 1.93657 1.94483 1.93834 1.88187 1.87781 1.88171 1.93573 1.80325 1.89055 1.95863 1.94409 1.92576 1.91142 1.93661 1.93707 1.88519 1.88757 1.90459 3.14356 3.20682 0.01451 -3.13962 1.47538 -2.70592 -0.66318 -1.04174 3.06889 1.02070 -3.14103 0.96960 -1.07859 1.06793 -1.10462 3.13037 -3.04236 1.11640 -0.90702 -0.94163 -3.06606 1.19371 1.12767 -0.99676 -3.02017 1.05629 -2.09833 -1.06949 2.05908 3.13929 -0.01533 1.07634 -3.12320 -1.04993 -3.02515 -0.94151 1.13176 -0.94227 1.14137 -3.06855 -3.10615 -1.01598 1.09419 0.98656 3.07674 -1.09628 -1.09954 0.99063 3.10080 -3.07874 1.08370 -0.95683 -0.96317 -3.08392 1.15874 1.09589 -1.02487 -3.06539 -3.13346 -1.00154 1.02299 -1.00308 1.12884 -3.12981 1.02239 -3.12888 -1.10435 -1.04155 -3.13876 1.04622 3.11187 1.01466 -1.08355 1.08201 -1.01520 -3.11341 3.04608 -1.15754 0.96328 1.03912 3.11869 -1.04368 -1.12994 0.94962 3.07044 0.00000 0.00007 0.00002 -0.00003 -0.00003 0.00002 -0.00007 -0.00002 -0.00003 -0.00003 0.00003 -0.00004 -0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00003 0.00000 -0.00003 -0.00001 -0.00003 -0.00003 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00004 -0.00003 0.00005 0.00001 -0.00003 0.00002 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00002 -0.00001 -0.00004 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00005 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00003 0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00003 0.00015 0.00004 -0.00006 0.00001 0.00010 -0.00022 0.00000 0.00003 0.00005 0.00006 -0.00002 -0.00002 -0.00002 0.00004 -0.00004 0.00000 -0.00006 -0.00004 -0.00005 -0.00004 -0.00006 -0.00005 0.00003 -0.00003 -0.00002 -0.00005 -0.00004 -0.00004 0.00002 0.00002 -0.00003 0.00000 -0.00007 -0.00006 0.00021 0.00001 -0.00020 0.00016 0.00027 -0.00018 -0.00005 0.00005 0.00013 0.00004 -0.00006 -0.00006 -0.00010 0.00000 -0.00009 0.00007 -0.00018 0.00010 0.00010 -0.00001 -0.00002 0.00002 -0.00008 0.00002 0.00008 -0.00007 0.00002 -0.00003 0.00001 0.00001 0.00006 0.00001 -0.00007 -0.00005 0.00004 0.00004 0.00003 -0.00003 0.00003 0.00000 0.00007 -0.00007 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00005 -0.00007 -0.00005 0.00005 -0.00011 -0.00006 0.00002 0.00005 0.00000 0.00010 -0.00058 0.00009 -0.00006 -0.00013 0.00072 0.00065 0.00076 0.00075 0.00069 0.00072 0.00054 0.00048 0.00052 0.00063 0.00057 0.00061 -0.00011 0.00019 0.00008 -0.00018 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0.00036 0.00079 0.00060 0.00077 0.00095 0.00075 0.00092 0.00093 0.00074 0.00091 -0.00005 0.00067 0.00058 0.00002 0.00074 0.00065 -0.00032 0.00039 0.00031 0.00159 0.00226 0.00167 0.00234 0.00188 0.00255 0.00066 0.00061 0.00067 0.00090 0.00084 0.00091 0.00064 0.00059 0.00066 0.00086 0.00084 0.00078 0.00066 0.00064 0.00059 0.00083 0.00080 0.00075 0.00162 0.00172 0.00169 0.00098 0.00108 0.00105 0.00103 0.00113 0.00110 -0.00054 -0.00058 -0.00057 -0.00053 -0.00058 -0.00056 -0.00052 -0.00057 -0.00055 0.00005 0.00002 -0.00001 0.00011 0.00007 0.00005 0.00011 0.00008 0.00006 0.00007 -0.00001 0.00020 0.00001 -0.00006 0.00014 0.00027 0.00019 0.00040 2.63574 2.83321 2.35856 2.25300 3.00519 2.97199 2.92652 2.79911 2.92043 2.92263 2.09256 2.91720 2.08922 2.09067 2.92114 2.09549 2.09444 2.08572 2.08854 2.08947 2.08796 2.08836 2.08919 2.91697 2.09665 2.09607 2.09013 2.08873 2.09059 2.89216 2.08161 2.08664 2.08965 2.08398 2.08583 2.03128 1.94448 1.90379 1.91157 1.90097 1.90539 1.89702 1.95980 1.94438 1.82910 1.92771 1.90225 1.89677 1.99868 1.88630 1.87145 1.90232 1.92041 1.88101 1.95546 1.92043 1.91614 1.90343 1.90682 1.85899 1.96548 1.90985 1.94082 1.87467 1.89103 1.87885 1.91857 1.95731 1.93938 1.87939 1.88279 1.88378 2.15872 1.91145 2.21294 1.96637 1.90896 1.90528 1.91278 1.91083 1.85635 1.93656 1.94484 1.93830 1.88189 1.87778 1.88173 1.93581 1.80333 1.89069 1.95846 1.94404 1.92569 1.91116 1.93657 1.93712 1.88528 1.88757 1.90475 3.14295 3.20686 0.01384 -3.13964 1.47582 -2.70558 -0.66282 -1.04095 3.06949 1.02146 -3.14009 0.97036 -1.07767 1.06887 -1.10387 3.13128 -3.04240 1.11707 -0.90643 -0.94161 -3.06532 1.19436 1.12735 -0.99637 -3.01986 1.05788 -2.09607 -1.06782 2.06142 3.14116 -0.01278 1.07701 -3.12259 -1.04926 -3.02425 -0.94067 1.13267 -0.94163 1.14196 -3.06789 -3.10530 -1.01514 1.09497 0.98722 3.07738 -1.09569 -1.09872 0.99144 3.10155 -3.07711 1.08542 -0.95514 -0.96219 -3.08284 1.15979 1.09692 -1.02373 -3.06429 -3.13400 -1.00213 1.02242 -1.00361 1.12826 -3.13037 1.02187 -3.12945 -1.10490 -1.04149 -3.13874 1.04621 3.11198 1.01473 -1.08350 1.08212 -1.01513 -3.11335 3.04615 -1.15755 0.96348 1.03914 3.11862 -1.04353 -1.12967 0.94982 3.07084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000018 0.006104 0.001619 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.709699e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 13 13 13 14 14 14 15 15 15 10 14 10 12 5 6 10 12 8 9 16 7 17 18 11 19 20 21 22 23 24 25 26 13 27 28 29 30 31 15 32 33 34 35 36 1.3948 1.4992 1.2481 1.1922 1.5903 1.5727 1.5488 1.4812 1.5455 1.5466 1.1073 1.5438 1.1056 1.1063 1.5458 1.1089 1.1083 1.1038 1.1052 1.1057 1.1049 1.1051 1.1056 1.5436 1.1095 1.1092 1.1061 1.1053 1.1063 1.5305 1.1015 1.1042 1.1058 1.1029 1.1038 -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 = -0.0001|-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 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 10 5 5 5 6 6 10 4 4 4 8 8 9 4 4 4 7 7 17 6 6 6 11 11 19 5 5 5 21 21 22 5 5 5 24 24 25 1 1 2 7 7 7 13 13 27 11 11 11 29 29 30 1 1 1 15 15 32 14 14 14 34 34 35 1 4 4 4 4 4 4 5 5 5 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 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 6 10 12 10 12 12 8 9 16 9 16 16 7 17 18 17 18 18 11 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 4 4 13 27 28 27 28 28 29 30 31 30 31 31 15 32 33 32 33 33 34 35 36 35 36 36 116.3794 111.4143 109.0684 109.511 108.9284 109.1701 108.7029 112.2848 111.3975 104.7988 110.4477 108.9938 108.6885 114.5081 108.0952 107.2143 109.0204 110.0144 107.7672 112.0464 110.0259 109.7879 109.0628 109.2454 106.513 112.6203 109.4264 111.2027 107.4099 108.3442 107.6465 109.9198 112.1564 111.1231 107.6796 107.8735 107.9267 123.6832 109.5189 126.7935 112.6642 109.3776 109.1614 109.5954 109.4834 106.3607 110.957 111.4303 111.0585 107.8233 107.5903 107.8139 110.9094 103.3184 108.3206 112.2212 111.3883 110.338 109.5161 110.9594 110.986 108.0134 108.15 109.1252 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 3 12 4 13 -1 180.1125 -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 14 14 10 10 10 6 6 6 10 10 10 12 12 12 5 5 5 10 10 10 12 12 12 5 5 6 6 12 12 4 4 4 9 9 9 16 16 16 4 4 4 8 8 8 16 16 16 4 4 4 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 27 27 27 28 28 28 1 1 1 32 32 32 33 33 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 10 10 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 2 4 15 32 33 8 9 16 8 9 16 8 9 16 7 17 18 7 17 18 7 17 18 1 2 1 2 1 2 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 19 20 11 19 20 11 19 20 13 27 28 13 27 28 13 27 28 29 30 31 29 30 31 29 30 31 34 35 36 34 35 36 34 35 0.8314 -179.8867 84.5329 -155.0377 -37.9973 -59.6875 175.8346 58.4815 -179.968 55.5542 -61.7989 61.1881 -63.2898 179.3571 -174.3143 63.9649 -51.9681 -53.9515 -175.6722 68.3947 64.6107 -57.11 -173.0431 60.5209 -120.2253 -61.2773 117.9766 179.8679 -0.8783 61.67 -178.9462 -60.1566 -173.3285 -53.9446 64.8449 -53.9882 65.3957 -175.8148 -177.9694 -58.2112 62.6924 56.5259 176.2841 -62.8123 -62.9991 56.7591 177.6628 -176.3985 62.0913 -54.8221 -55.1853 -176.6955 66.3911 62.7897 -58.7205 -175.6339 -179.5339 -57.3842 58.6129 -57.472 64.6777 -179.3252 58.5787 -179.2716 -63.2744 -59.6762 -179.8377 59.9439 178.2971 58.1355 -62.0829 61.9946 -58.1669 -178.3853 174.5277 -66.3221 55.1918 59.5375 178.6877 -59.7984 -64.7408 54.4094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:13,15,8,9,11,14,7,6,12,5,10,4,3,2,1/E:(3,4)/CRV:9.2,11.3,13.1,14.1/rA:36OO1N1CCCCCCC3CC2CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s1s2s4;s7;s3s4;s11;s1;s14;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262117 0.000000 4.731121 3.537637 0.000000 2.368649 2.481474 2.621547 0.000000 2.800408 3.553952 3.474034 1.571219 0.000000 2.890559 3.438134 3.468006 1.549724 2.572594 0.000000 3.603663 3.526418 3.688737 2.574732 3.957006 1.532880 0.000000 4.237657 4.873207 3.665532 2.560435 1.528996 3.073272 4.474878 0.000000 3.286167 3.607805 3.751139 2.552318 1.530430 3.921944 5.124820 2.515506 0.000000 1.375048 1.204747 3.459693 1.539706 2.531420 2.499218 3.019388 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13232 0.85933 0.94367 0.89337 1.25075 1.00117 1.19579 0.46325 0.16296 0.36396 1.13244 0.85918 0.97401 0.83524 1.02269 1.29117 1.09943 0.35360 0.39419 0.20317 1.16035 0.82964 0.94634 0.73049 0.82934 0.96747 0.95192 0.20771 0.17871 0.17496 1.17430 0.81375 0.72684 0.58432 0.91473 0.83835 0.86969 -0.07602 -0.04359 -0.08277 1.17435 0.81409 0.72298 0.58640 0.84499 0.90231 0.85969 0.00436 0.06529 0.10690 1.17428 0.81408 0.72065 0.68257 0.83404 0.93922 0.88883 0.03997 0.23489 0.14776 1.17426 0.81418 0.72107 0.63963 0.86326 0.92476 0.88390 0.03801 0.18608 0.12588 1.17420 0.81426 0.72286 0.70970 0.92803 0.88087 0.92090 0.22580 0.14787 0.22457 1.17419 0.81423 0.72163 0.72485 0.87636 0.93156 0.92323 0.14801 0.23478 0.21073 1.17454 0.81376 0.79909 0.26917 0.74194 0.88311 0.84979 0.19143 0.07568 0.06963 1.17428 0.81427 0.72359 0.60690 0.86127 0.91711 0.88419 0.05217 0.19236 0.13364 1.17456 0.81355 0.77538 0.35537 0.79223 0.88369 0.87629 0.24376 0.19591 0.17303 1.17422 0.81434 0.72593 0.67667 0.89749 0.92324 0.89994 0.18185 0.23357 0.18513 1.17442 0.81418 0.75300 0.59283 0.92613 0.68847 0.97255 0.09096 0.06583 0.17956 1.17419 0.81438 0.72745 0.67296 0.86212 0.93500 0.94017 0.10538 0.23017 0.22396 0.50760 0.25528 0.51250 0.26696 0.50879 0.26233 0.51500 0.27429 0.51164 0.26268 0.51677 0.26193 0.51301 0.26432 0.51173 0.24439 0.51341 0.26730 0.51722 0.24238 0.51182 0.24037 0.51491 0.28926 0.51453 0.28595 0.51418 0.26526 0.51541 0.26488 0.51469 0.26986 0.51506 0.26480 0.51127 0.25880 0.51001 0.26305 0.50834 0.23121 0.51087 0.26261 0.1177 3.3241 -4.4339 5.5428 -86.6619 -90.5891 -100.6806 3.0501 -2.4293 5.7920 5.9819 2.0548 -8.0367 3.0501 -2.4293 5.7920 23.4008 31.0848 18.8204 16.0995 -7.1293 8.9653 2.9269 -3.8970 -7.2388 2.5119 -2725.1606 -1668.9849 -711.1613 -116.8345 86.1000 -77.7578 -25.1667 68.2939 -55.0273 -717.1868 -563.3715 -436.1176 -18.4534 20.7180 -47.3928 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 0 190.13389999999993 AuxInfo=1/0/N:13,15,8,9,11,14,7,6,12,5,10,4,3,2,1/E:(3,4)/CRV:9.2,11.3,13.1,14.1/rA:36OO1N1CCCCCCC3CC2CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s1s2s4;s7;s3s4;s11;s1;s14;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331098 0.000000 4.821937 3.557609 0.000000 2.405753 2.504370 2.672232 0.000000 2.909570 3.563645 3.519964 1.590326 0.000000 2.904656 3.533151 3.504073 1.572691 2.613204 0.000000 3.469195 3.613624 3.857157 2.621245 4.013606 1.543788 0.000000 4.338426 4.911954 3.741700 2.604167 1.545475 3.104983 4.576040 0.000000 3.460778 3.598733 3.798191 2.591527 1.546648 3.983638 5.205716 2.539829 0.000000 1.394783 1.248079 3.522566 1.548774 2.556791 2.540138 3.011859 3.945804 2.985044 0.000000 4.659222 5.118808 5.122224 3.987687 5.173440 2.562104 1.545824 5.464038 6.521755 4.469553 0.000000 3.685733 2.800557 1.192244 1.481249 2.509335 2.489454 3.087490 3.033925 3.038838 2.462533 4.462503 0.000000 5.649419 5.785559 5.964900 5.191558 6.533815 3.943536 2.571211 6.913530 7.775328 5.408577 1.543591 5.472936 0.000000 1.499187 2.769921 5.968438 3.808399 4.296120 4.292184 4.530464 5.778454 4.521910 2.459905 5.635768 4.921112 6.361639 0.000000 2.495549 3.325237 6.505153 4.532408 4.631198 5.370650 5.828038 6.155453 4.364919 3.219928 7.037310 5.530035 7.828130 1.530500 0.000000 2.513494 3.888246 4.518479 2.157494 1.107280 2.764142 4.175995 2.174508 2.171562 2.732755 5.189322 3.419276 6.582917 3.845830 4.212544 0.000000 3.922315 4.437946 3.486243 2.185356 2.857306 1.105587 2.172120 2.753879 4.296649 3.488580 2.758136 2.690166 4.207930 5.355413 6.355131 3.159275 0.000000 2.611394 3.959474 4.514979 2.174176 2.744980 1.106289 2.185455 3.323958 4.172594 2.809782 2.834549 3.421222 4.260671 3.954944 5.065903 2.438208 1.786800 0.000000 2.962059 3.121655 4.363188 2.893600 4.315409 2.187576 1.108924 5.181374 5.341137 2.675816 2.176928 3.525109 2.790321 3.733539 5.121017 4.341086 3.093273 2.518207 0.000000 4.104661 3.596855 3.195170 2.833336 4.336145 2.184059 1.108311 4.809298 5.362111 3.291839 2.178842 2.728660 2.801689 5.129614 6.321486 4.746453 2.549946 3.099832 1.776719 0.000000 4.560377 5.376226 4.193472 2.898492 2.217881 2.795166 4.249999 1.103764 3.517534 4.310968 4.855504 3.458292 6.358607 6.042547 6.632064 2.512091 2.192224 2.901447 4.979378 4.604619 0.000000 4.960283 5.696229 4.670402 3.556655 2.178576 4.111729 5.620599 1.105215 2.725366 4.732149 6.463019 4.023930 7.943133 6.317082 6.493015 2.538194 3.780591 4.150321 6.171547 5.903578 1.780391 0.000000 4.965875 5.048746 3.086741 2.865832 2.201651 3.482421 4.772794 1.105742 2.841055 4.281132 5.709883 2.714553 7.066394 6.392903 6.757652 3.102969 2.994871 3.992548 5.466402 4.751898 1.791422 1.784684 0.000000 4.220788 4.644589 4.737160 3.551418 2.185733 4.789922 6.127629 2.753747 1.104915 3.985236 7.350258 4.043594 8.678507 5.207274 4.862700 2.525618 4.989911 4.828982 6.295856 6.352901 3.751687 2.474538 3.164226 0.000000 2.980594 3.049947 4.235852 2.848419 2.214206 4.288093 5.327226 3.517030 1.105141 2.623940 6.718972 3.423730 7.863252 3.749651 3.379777 2.518933 4.839311 4.395286 5.231532 5.522470 4.390961 3.742176 3.868661 1.784334 0.000000 4.192171 3.724525 3.172744 2.869146 2.201566 4.339220 5.431448 2.823299 1.105588 3.382311 6.799801 2.736865 7.977547 5.234009 5.091004 3.100780 4.532426 4.772149 5.649093 5.361453 3.865560 3.100265 2.677052 1.786899 1.787686 0.000000 4.528961 5.473680 5.871350 4.280064 5.255139 2.783106 2.181455 5.583203 6.665832 4.671708 1.109524 5.056898 2.182312 5.442989 6.868963 5.038657 3.060145 2.601721 2.537012 3.094469 4.892239 6.480442 6.025209 7.399164 6.826894 7.109372 0.000000 5.349474 5.754799 5.065129 4.245511 5.283112 2.789369 2.178413 5.254902 6.691245 5.050808 1.109200 4.540777 2.180623 6.480431 7.806010 5.403829 2.524923 3.179550 3.091085 2.526497 4.528456 6.242079 5.398781 7.458512 7.058433 6.890240 1.776146 0.000000 6.094307 5.812716 5.599456 5.341131 6.775068 4.270736 2.835377 7.106633 7.920940 5.607273 2.197141 5.319576 1.106087 6.831801 8.234743 6.994681 4.448213 4.825358 3.148615 2.612982 6.634214 8.181916 7.089666 8.878501 8.036541 7.971026 3.108063 2.545241 0.000000 6.554998 6.860711 6.916306 6.124798 7.371773 4.759124 3.535000 7.625890 8.690309 6.418893 2.202554 6.441848 1.105344 7.258274 8.749846 7.358281 4.883549 4.957025 3.808339 3.816115 6.953668 8.620132 7.807062 9.543602 8.825091 8.924676 2.529046 2.527353 1.787079 0.000000 5.386500 5.533977 6.342968 5.370962 6.755869 4.269040 2.839133 7.356903 7.901856 5.268207 2.198607 5.770307 1.106329 5.852838 7.349211 6.717992 4.776586 4.466640 2.604482 3.168686 6.892016 8.369243 7.582701 8.831183 7.835137 8.164411 2.549314 3.107863 1.785221 1.787167 0.000000 2.054690 3.763237 6.783223 4.432219 4.842782 4.593384 4.796069 6.228161 5.264697 3.281520 5.649358 5.681753 6.354582 1.101524 2.197938 4.188523 5.638132 4.024504 3.981694 5.564846 6.337890 6.725227 6.958869 5.846699 4.582952 6.077810 5.253862 6.536333 6.979510 7.136187 5.790662 0.000000 2.123102 2.461654 5.878348 4.062822 4.874315 4.506960 4.395104 6.342621 5.087300 2.583978 5.527196 4.945720 6.014958 1.104215 2.189603 4.609593 5.603463 4.368455 3.452420 4.849557 6.597983 7.000546 6.820375 5.904900 4.305773 5.622900 5.479269 6.447487 6.383760 6.959824 5.399266 1.810560 0.000000 3.447139 4.144577 7.490347 5.582509 5.734599 6.340413 6.656789 7.255721 5.436610 4.200107 7.799213 6.548392 8.459744 2.167040 1.105817 5.278876 7.359601 5.996612 5.842215 7.158002 7.709304 7.574514 7.862690 5.887928 4.419425 6.133578 7.588366 8.641793 8.889757 9.357369 7.865168 2.532724 2.555573 0.000000 2.813416 2.855267 5.960926 4.366299 4.496890 5.457839 5.916551 6.024690 3.948984 3.046612 7.269749 5.113307 8.046405 2.183180 1.102854 4.333684 6.396768 5.362947 5.273266 6.228270 6.641746 6.381028 6.472585 4.523661 2.875589 4.490584 7.260661 7.981471 8.313364 9.036972 7.621644 3.111796 2.510658 1.787005 0.000000 2.726070 3.994107 6.794506 4.653609 4.386368 5.487177 6.194512 5.828747 4.085450 3.610055 7.345588 5.768182 8.296793 2.184225 1.103793 3.810868 6.379168 5.049996 5.619478 6.769978 6.317155 5.997483 6.542039 4.353833 3.184345 4.963021 7.080130 8.027777 8.768047 9.169834 7.906886 2.555662 3.107250 1.789310 1.797865 0.000000 0.6041280 0.4338422 0.3197249 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= 188 188 188 189 189 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8778 NPrTT= 43743 LenC2= 8157 LenP2D= 26650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.87D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -673.754468716712 -673.766795372360 -0.012326655648 -674.005364266677 -0.238568894317 -673.216568709057 0.788795557619 -674.084644135957 -0.868075426899 -674.158466794100 -0.073822658144 -674.159424705060 -0.000957910960 -674.159488459325 -0.000063754265 -674.159494248212 -0.000005788887 -674.159330178767 0.000164069445 -674.159329681854 0.000000496913 -674.159330547373 -0.000000865519 -674.159330640579 -0.000000093206 -674.159330660426 -0.000000019847 -674.159330663268 -0.000000002842 -674.159330663476 -0.000000000208 -674.159330663467 0.000000000009 -674.159330663472 -0.000000000005 -674.159330663 18 6.714010651944e+02 -3.706712851576e+03 1.292773714952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.63122175e-02 1.30778858e+00 -1.74443606e+00 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 8 8 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 -0.004467586 -0.006524892 -0.019052915 0.004816624 0.008866528 0.068111258 0.000888968 -0.062330743 0.058734077 0.003327471 0.002739373 -0.003803831 0.001892841 0.004805509 -0.007824818 -0.005748603 -0.001193591 -0.006315974 -0.001074897 -0.000958130 -0.000178603 -0.001229336 -0.005120980 -0.003442420 0.006542400 0.001268048 0.000326815 -0.005194967 -0.013515395 -0.049261413 -0.000010854 -0.000051124 -0.000806996 -0.000646439 0.057117459 -0.052791250 -0.006144383 0.000458656 -0.000102585 -0.005892085 0.006774838 -0.005845254 0.008992516 0.001186848 0.006543932 -0.000842990 -0.005990050 0.007495773 -0.000755301 0.001723522 0.003826713 0.001747948 -0.000802497 0.002956441 -0.000568839 0.001429631 -0.001004507 -0.000102577 -0.000357245 -0.001427363 -0.003379925 -0.000946333 -0.003499426 0.004014544 0.000791733 -0.003830915 0.000763970 -0.002789965 0.004739873 0.002874563 -0.001175262 -0.004838539 0.000810732 0.005019019 0.001922615 -0.001287161 -0.004021923 0.003957413 0.000964674 0.001008716 -0.000334295 0.000778052 -0.001177222 0.000010929 0.000418536 -0.004964544 0.003604318 -0.006196153 0.000703516 -0.002526789 0.001903843 0.005566593 0.002825764 0.001998991 0.005368286 0.004937911 0.001301181 0.002482452 0.000275746 -0.000160864 0.005745006 0.000158116 -0.001156701 -0.000396390 0.001896653 0.000821808 -0.000739447 -0.005436457 0.068111258 0.014377152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -674.170684225040 -674.170835169512 -0.000150944472 -674.170836884923 -0.000001715412 -674.170781877762 0.000055007161 -674.170774133651 0.000007744111 -674.170782548537 -0.000008414886 -674.170782776134 -0.000000227597 -674.170782829216 -0.000000053083 -674.170782840439 -0.000000011222 -674.170782840925 -0.000000000487 -674.170782840932 -0.000000000006 -674.170782840952 -0.000000000020 -674.170782841 12 6.706461294096e+02 -3.675364294119e+03 1.277604157361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378606. IVT= 131518 IEndB= 131518 NGot= 939524096 MDV= 767739923 LenX= 767739923 LenY= 767702618 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817423 -18.772577 -14.010563 -10.041827 -9.969340 -9.968077 -9.943456 -9.928340 -9.914646 -9.903747 -9.896342 -9.895749 -9.892288 -9.890549 -9.882855 -1.019955 -0.943090 -0.835090 -0.778189 -0.723549 -0.711983 -0.687965 -0.643230 -0.623774 -0.603992 -0.567788 -0.541558 -0.527244 -0.518180 -0.478371 -0.437640 -0.429385 -0.425732 -0.419371 -0.404848 -0.402671 -0.393729 -0.377276 -0.367492 -0.362133 -0.358237 -0.349017 -0.344459 -0.339012 -0.334336 -0.326100 -0.317096 -0.309609 -0.307573 -0.300836 -0.298835 -0.294051 -0.292315 -0.284728 -0.281384 -0.273477 -0.267848 -0.236978 -0.059151 -0.014112 -0.009757 0.038604 0.067236 0.076346 0.084544 0.087502 0.095542 0.104811 0.109648 0.112048 0.119819 0.122204 0.132298 0.141527 0.143486 0.146977 0.152021 0.156808 0.160922 0.166085 0.170519 0.175611 0.178090 0.183400 0.186578 0.187234 0.193154 0.196738 0.204916 0.208258 0.212576 0.214844 0.229258 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15.956777 15.957482 15.958671 15.956344 15.956162 15.957617 2.482420 2.814817 2.154481 1.506816 1.336425 1.520917 1.437197 1.444602 1.365044 1.601958 1.423811 1.316635 1.476556 1.384044 1.438427 1.292404 1.322853 1.085755 1.293668 1.607057 1.380878 1.218381 1.042911 1.153004 1.234152 1.252602 1.325514 1.130241 1.327500 1.178045 1.341894 1.226240 1.435915 1.274644 1.561105 1.340581 1.339442 1.612981 1.299796 1.378284 1.518728 2.295239 2.390255 2.327859 1.904827 1.808158 2.008622 1.273670 1.104467 1.285991 1.110624 1.226444 1.074061 1.151808 1.176028 1.300927 1.200670 1.123125 1.116525 1.070069 1.243254 1.314488 1.281556 1.221645 1.190906 1.286195 0.988251 1.177438 1.151825 1.474012 1.208425 1.203449 1.358606 1.335566 1.473420 1.671114 1.409120 1.544877 1.327155 1.410948 1.439007 1.546934 1.764678 1.296975 1.397466 1.467470 1.480866 1.852762 1.507613 1.565755 1.722225 1.606432 1.333336 1.457214 1.524919 2.200243 1.890414 2.087464 2.300155 2.285563 2.143989 1.670763 2.418501 2.000016 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13240 0.85927 0.94796 0.90938 1.24865 0.98438 1.18232 0.46745 0.16985 0.37420 1.13254 0.85911 0.97761 0.85728 1.01615 1.29946 1.05945 0.36257 0.41940 0.21539 1.16044 0.82960 0.95285 0.75397 0.82269 0.95963 0.92649 0.22423 0.18966 0.18905 1.17436 0.81376 0.72652 0.60004 0.90461 0.82925 0.86149 -0.06036 -0.04518 -0.06510 1.17438 0.81408 0.72367 0.59520 0.83688 0.90292 0.85243 0.01593 0.07825 0.10046 1.17431 0.81411 0.72221 0.68420 0.82573 0.93783 0.88794 0.04040 0.22205 0.15440 1.17428 0.81419 0.72139 0.64295 0.85670 0.91942 0.88684 0.03504 0.17672 0.13868 1.17423 0.81429 0.72199 0.71737 0.92409 0.87578 0.91262 0.22303 0.15269 0.21892 1.17423 0.81426 0.72137 0.72499 0.86626 0.92774 0.91860 0.14568 0.23476 0.20208 1.17464 0.81377 0.80036 0.29691 0.72831 0.86321 0.83806 0.19879 0.07286 0.05813 1.17430 0.81428 0.72328 0.61503 0.85284 0.91435 0.88380 0.05241 0.18540 0.14062 1.17463 0.81360 0.78051 0.37745 0.77681 0.87392 0.85486 0.24318 0.18607 0.17331 1.17426 0.81436 0.72457 0.68735 0.89052 0.91372 0.89692 0.18110 0.22458 0.19156 1.17445 0.81418 0.75147 0.60792 0.92038 0.68658 0.96402 0.09533 0.07079 0.17528 1.17422 0.81440 0.72764 0.67661 0.85509 0.92748 0.93729 0.10662 0.21897 0.22579 0.51373 0.24883 0.51321 0.26265 0.51075 0.26386 0.51438 0.28353 0.51176 0.26249 0.51328 0.26053 0.50965 0.27339 0.50836 0.24966 0.51027 0.27610 0.51305 0.25294 0.50818 0.24884 0.51403 0.29206 0.51381 0.28738 0.51043 0.27195 0.51127 0.27156 0.51079 0.27881 0.51587 0.25980 0.51015 0.25205 0.50653 0.27127 0.50805 0.24023 0.50838 0.26559 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 O O 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 -0.275862 -0.198944 -0.008615 0.260590 -0.094203 -0.463178 -0.366196 -0.735002 -0.729969 0.154963 -0.356315 -0.254353 -0.698934 -0.260405 -0.664118 0.237439 0.224143 0.225395 0.202090 0.225746 0.226181 0.216958 0.241986 0.213627 0.234007 0.242980 0.193909 0.198810 0.217624 0.217174 0.210397 0.224325 0.237800 0.222193 0.251722 0.226036 0.00000 -8.42873533e-03 1.43255484e+00 -1.77565902e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0214 3.6412 -4.5133 5.7990 -87.0319 -90.2955 -101.0578 3.0031 -3.0988 6.7734 5.7632 2.4996 -8.2627 3.0031 -3.0988 6.7734 19.3905 46.6006 14.9672 16.0118 -6.3669 6.5202 1.4886 -1.5818 -7.2958 3.0578 -2758.6997 -1747.3182 -727.1904 -87.6996 75.4689 -45.6433 -22.6978 54.8696 -67.4308 -741.9148 -573.2275 -456.8211 -23.7172 19.9220 -37.3093 0 -674.1707828 2.599E-9 2.666E-5 4.2847624,1.858359,-6.1431215,2.2326949,-2.3039115,5.035846 C01 [X(C12H21N1O2)] -0.0084287 1.4325548 -1.775659 @ -0.000008429 -0.000059741 -0.000011998 0.000010718 -0.000003551 0.000016875 -0.000025518 0.000025104 -0.000008086 0.000088194 -0.000039316 -0.000012517 -0.000039010 -0.000059920 0.000083378 -0.000026135 0.000094535 0.000015215 0.000007861 -0.000023095 -0.000033962 -0.000011561 -0.000023768 0.000011399 0.000021363 -0.000011987 -0.000006170 -0.000066376 -0.000057536 -0.000028477 0.000024859 0.000001200 -0.000020912 0.000023971 0.000029783 0.000041070 -0.000035537 0.000009540 0.000006548 0.000012972 0.000013815 0.000024473 0.000047914 -0.000024776 0.000010255 0.000018505 0.000019771 -0.000019331 -0.000011499 -0.000002150 0.000040942 0.000009554 0.000007823 -0.000032383 -0.000023570 -0.000017948 -0.000016280 0.000013767 0.000009488 0.000018253 0.000029730 0.000006224 0.000024542 -0.000002743 -0.000005950 0.000013104 -0.000004269 0.000026298 -0.000001965 0.000000130 0.000001626 0.000022436 -0.000022470 -0.000015458 -0.000015826 -0.000014501 0.000006318 -0.000016794 0.000004531 -0.000006808 0.000012204 -0.000002627 0.000010039 -0.000003175 0.000000256 0.000027906 -0.000025389 0.000020765 0.000005792 0.000004441 -0.000000873 -0.000018642 -0.000017096 0.000010391 0.000023886 -0.000011418 0.000010248 0.000024944 -0.000018687 -0.000024008 -0.000008069 -0.000018283 -0.000030120 0.000024146 -0.000027581 -0.000006484 0.000010479 0.000001194 190.13389999999993 AuxInfo=1/0/N:13,15,8,9,11,14,7,6,12,5,10,4,3,2,1/E:(3,4)/CRV:9.2,11.3,13.1,14.1/rA:36OO1N1CCCCCCC3CC2CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s1s2s4;s7;s3s4;s11;s1;s14;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000249556 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:13,15,8,9,11,14,7,6,12,5,10,4,3,2,1/E:(3,4)/CRV:9.2,11.3,13.1,14.1/rA:36OO1N1CCCCCCC3CC2CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s1s2s4;s7;s3s4;s11;s1;s14;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16873.inp" -scrdir="/scratch/" chk=000249556-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 000249556 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 16 16 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000160 0.000057 0.025110 0.007630 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.810794e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1052.9432049070 192 444 192 58 58 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 36 36 36 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 0 190.13389999999993 AuxInfo=1/0/N:13,15,8,9,11,14,7,6,12,5,10,4,3,2,1/E:(3,4)/CRV:9.2,11.3,13.1,14.1/rA:36OO1N1CCCCCCC3CC2CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s1s2s4;s7;s3s4;s11;s1;s14;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331098 0.000000 4.821937 3.557609 0.000000 2.405753 2.504370 2.672232 0.000000 2.909570 3.563645 3.519964 1.590325 0.000000 2.904656 3.533151 3.504073 1.572691 2.613204 0.000000 3.469194 3.613624 3.857157 2.621246 4.013606 1.543788 0.000000 4.338427 4.911954 3.741699 2.604166 1.545476 3.104982 4.576039 0.000000 3.460779 3.598733 3.798191 2.591527 1.546648 3.983638 5.205716 2.539830 0.000000 1.394784 1.248079 3.522566 1.548774 2.556791 2.540138 3.011859 3.945804 2.985044 0.000000 4.659221 5.118808 5.122224 3.987687 5.173440 2.562104 1.545824 5.464037 6.521755 4.469553 0.000000 3.685734 2.800558 1.192244 1.481250 2.509335 2.489453 3.087490 3.033924 3.038839 2.462533 4.462503 0.000000 5.649418 5.785559 5.964900 5.191558 6.533815 3.943536 2.571212 6.913530 7.775328 5.408577 1.543592 5.472936 0.000000 1.499187 2.769921 5.968438 3.808400 4.296120 4.292184 4.530464 5.778455 4.521910 2.459906 5.635768 4.921113 6.361640 0.000000 2.495549 3.325237 6.505153 4.532408 4.631198 5.370650 5.828038 6.155453 4.364918 3.219928 7.037310 5.530036 7.828131 1.530500 0.000000 2.513494 3.888247 4.518479 2.157494 1.107280 2.764141 4.175995 2.174509 2.171562 2.732755 5.189322 3.419276 6.582917 3.845831 4.212544 0.000000 3.922315 4.437946 3.486243 2.185356 2.857305 1.105587 2.172120 2.753879 4.296649 3.488580 2.758136 2.690165 4.207931 5.355413 6.355130 3.159275 0.000000 2.611394 3.959474 4.514979 2.174176 2.744980 1.106289 2.185455 3.323958 4.172595 2.809783 2.834548 3.421222 4.260671 3.954945 5.065903 2.438208 1.786800 0.000000 2.962059 3.121655 4.363187 2.893601 4.315408 2.187576 1.108924 5.181374 5.341137 2.675816 2.176928 3.525109 2.790321 3.733539 5.121017 4.341086 3.093273 2.518207 0.000000 4.104661 3.596855 3.195170 2.833337 4.336145 2.184059 1.108310 4.809297 5.362111 3.291838 2.178841 2.728660 2.801689 5.129614 6.321486 4.746453 2.549946 3.099832 1.776718 0.000000 4.560378 5.376226 4.193472 2.898492 2.217881 2.795166 4.249998 1.103763 3.517535 4.310968 4.855503 3.458291 6.358607 6.042548 6.632064 2.512091 2.192224 2.901447 4.979378 4.604618 0.000000 4.960283 5.696229 4.670402 3.556655 2.178577 4.111729 5.620599 1.105215 2.725367 4.732149 6.463018 4.023930 7.943132 6.317083 6.493015 2.538194 3.780590 4.150321 6.171546 5.903577 1.780391 0.000000 4.965875 5.048746 3.086741 2.865831 2.201651 3.482420 4.772794 1.105742 2.841055 4.281132 5.709883 2.714552 7.066394 6.392903 6.757652 3.102969 2.994870 3.992548 5.466402 4.751898 1.791421 1.784684 0.000000 4.220788 4.644588 4.737160 3.551417 2.185732 4.789922 6.127629 2.753747 1.104914 3.985236 7.350258 4.043594 8.678506 5.207274 4.862699 2.525617 4.989910 4.828982 6.295856 6.352900 3.751687 2.474538 3.164226 0.000000 2.980594 3.049947 4.235851 2.848418 2.214205 4.288093 5.327226 3.517030 1.105141 2.623940 6.718971 3.423730 7.863252 3.749651 3.379777 2.518933 4.839310 4.395286 5.231532 5.522470 4.390961 3.742176 3.868660 1.784334 0.000000 4.192172 3.724525 3.172745 2.869146 2.201566 4.339220 5.431449 2.823299 1.105589 3.382312 6.799802 2.736866 7.977547 5.234010 5.091005 3.100780 4.532425 4.772149 5.649093 5.361454 3.865560 3.100265 2.677052 1.786898 1.787686 0.000000 4.528961 5.473679 5.871350 4.280064 5.255138 2.783105 2.181455 5.583202 6.665831 4.671708 1.109524 5.056897 2.182312 5.442989 6.868963 5.038657 3.060145 2.601720 2.537012 3.094468 4.892238 6.480442 6.025209 7.399163 6.826893 7.109372 0.000000 5.349475 5.754799 5.065130 4.245511 5.283112 2.789370 2.178414 5.254902 6.691246 5.050808 1.109200 4.540777 2.180623 6.480432 7.806010 5.403829 2.524923 3.179550 3.091086 2.526497 4.528456 6.242079 5.398781 7.458512 7.058433 6.890240 1.776146 0.000000 6.094307 5.812716 5.599456 5.341131 6.775068 4.270736 2.835377 7.106633 7.920940 5.607273 2.197141 5.319576 1.106087 6.831801 8.234743 6.994681 4.448214 4.825357 3.148615 2.612981 6.634214 8.181916 7.089666 8.878501 8.036541 7.971026 3.108062 2.545241 0.000000 6.554998 6.860711 6.916306 6.124799 7.371774 4.759125 3.535001 7.625890 8.690309 6.418893 2.202555 6.441848 1.105344 7.258274 8.749846 7.358281 4.883550 4.957025 3.808340 3.816115 6.953668 8.620132 7.807062 9.543602 8.825091 8.924677 2.529047 2.527354 1.787079 0.000000 5.386499 5.533977 6.342968 5.370962 6.755869 4.269040 2.839133 7.356903 7.901856 5.268207 2.198608 5.770307 1.106329 5.852837 7.349210 6.717992 4.776586 4.466640 2.604482 3.168685 6.892016 8.369243 7.582701 8.831183 7.835136 8.164411 2.549314 3.107863 1.785222 1.787168 0.000000 2.054690 3.763237 6.783223 4.432219 4.842782 4.593384 4.796069 6.228162 5.264697 3.281520 5.649358 5.681753 6.354582 1.101524 2.197938 4.188523 5.638132 4.024504 3.981695 5.564845 6.337890 6.725227 6.958869 5.846699 4.582952 6.077811 5.253862 6.536333 6.979511 7.136187 5.790662 0.000000 2.123101 2.461655 5.878347 4.062821 4.874315 4.506960 4.395104 6.342621 5.087299 2.583977 5.527195 4.945720 6.014958 1.104214 2.189603 4.609593 5.603463 4.368454 3.452420 4.849557 6.597983 7.000545 6.820375 5.904899 4.305773 5.622900 5.479268 6.447487 6.383760 6.959824 5.399266 1.810560 0.000000 3.447138 4.144577 7.490347 5.582509 5.734598 6.340413 6.656788 7.255721 5.436610 4.200107 7.799212 6.548392 8.459743 2.167040 1.105817 5.278876 7.359600 5.996612 5.842214 7.158001 7.709304 7.574514 7.862689 5.887928 4.419425 6.133578 7.588365 8.641793 8.889757 9.357369 7.865167 2.532724 2.555573 0.000000 2.813417 2.855267 5.960926 4.366299 4.496889 5.457839 5.916550 6.024690 3.948983 3.046612 7.269749 5.113308 8.046405 2.183180 1.102855 4.333684 6.396768 5.362948 5.273266 6.228270 6.641746 6.381028 6.472584 4.523660 2.875589 4.490584 7.260660 7.981472 8.313364 9.036972 7.621643 3.111797 2.510658 1.787005 0.000000 2.726071 3.994108 6.794506 4.653609 4.386369 5.487177 6.194513 5.828748 4.085450 3.610056 7.345588 5.768183 8.296794 2.184226 1.103793 3.810868 6.379168 5.049997 5.619479 6.769978 6.317156 5.997484 6.542039 4.353833 3.184345 4.963022 7.080131 8.027778 8.768048 9.169835 7.906886 2.555662 3.107250 1.789310 1.797865 0.000000 C12H21NO2 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 0 190.13389999999993 AuxInfo=1/0/N:13,15,8,9,11,14,7,6,12,5,10,4,3,2,1/E:(3,4)/CRV:9.2,11.3,13.1,14.1/rA:36OO1N1CCCCCCC3CC2CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s1s2s4;s7;s3s4;s11;s1;s14;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6041280 0.4338422 0.3197249 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= 8778 NPrTT= 43743 LenC2= 8157 LenP2D= 26650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.87D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -673.773927520407 -673.901806368892 -0.127878848485 -673.945420382635 -0.043614013743 -673.452777922124 0.492642460511 -674.136608561650 -0.683830639526 -674.167184331692 -0.030575770042 -674.170434999095 -0.003250667403 -674.170759481233 -0.000324482138 -674.170773669668 -0.000014188435 -674.170774764759 -0.000001095091 -674.170774868254 -0.000000103495 -674.170775007974 -0.000000139720 -674.170775148074 -0.000000140100 -674.170775182186 -0.000000034112 -674.170775182875 -0.000000000689 -674.170775183062 -0.000000000186 -674.170775183083 -0.000000000021 -674.170775183122 -0.000000000039 -674.170775183 18 6.706462715415e+02 -3.675364805131e+03 1.277604553500e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378930. IVT= 131842 IEndB= 131842 NGot= 939524096 MDV= 767739599 LenX= 767739599 LenY= 767702294 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= 18528 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175257565. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.77D-15 1.00D-09 XBig12= 1.64D+02 4.77D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.77D-15 1.00D-09 XBig12= 1.08D+02 3.84D+00. 108 vectors produced by pass 2 Test12= 7.77D-15 1.00D-09 XBig12= 2.33D-01 4.04D-02. 108 vectors produced by pass 3 Test12= 7.77D-15 1.00D-09 XBig12= 9.46D-05 7.83D-04. 47 vectors produced by pass 4 Test12= 7.77D-15 1.00D-09 XBig12= 4.52D-09 6.23D-06. 3 vectors produced by pass 5 Test12= 7.77D-15 1.00D-09 XBig12= 2.56D-13 4.04D-08. 1 vectors produced by pass 6 Test12= 7.77D-15 1.00D-09 XBig12= 1.62D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 483 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.481 2.577 143.805 -3.201 -5.453 127.598 193.702 12.731 223.812 -7.676 -24.527 256.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2237.600S Sat Feb 3 09:40:32 2018 -18.81740 -18.77256 -14.01056 -10.04182 -9.96934 -9.96808 -9.94344 -9.92834 -9.91464 -9.90375 -9.89634 -9.89575 -9.89229 -9.89055 -9.88285 -1.01995 -0.94308 -0.83508 -0.77818 -0.72355 -0.71199 -0.68796 -0.64323 -0.62377 -0.60399 -0.56778 -0.54155 -0.52724 -0.51818 -0.47836 -0.43764 -0.42938 -0.42573 -0.41936 -0.40484 -0.40267 -0.39373 -0.37728 -0.36749 -0.36213 -0.35824 -0.34902 -0.34446 -0.33901 -0.33433 -0.32610 -0.31709 -0.30961 -0.30757 -0.30083 -0.29883 -0.29405 -0.29231 -0.28473 -0.28138 -0.27347 -0.26783 -0.23697 -0.05915 -0.01410 -0.00975 0.03862 0.06726 0.07637 0.08456 0.08753 0.09555 0.10481 0.10967 0.11205 0.11982 0.12221 0.13230 0.14152 0.14348 0.14698 0.15203 0.15681 0.16092 0.16608 0.17052 0.17561 0.17809 0.18340 0.18658 0.18724 0.19316 0.19674 0.20492 0.20826 0.21258 0.21485 0.22927 0.23202 0.25755 0.25954 0.26528 0.27231 0.27292 0.28124 0.28691 0.29220 0.29851 0.30894 0.31858 0.32094 0.32489 0.33323 0.34948 0.36317 0.37934 0.38484 0.39054 0.39869 0.40251 0.41384 0.42986 0.44016 0.44948 0.46178 0.47462 0.49162 0.49408 0.50275 0.51329 0.52203 0.55219 0.56652 0.59601 0.61228 0.61591 0.67157 0.69190 0.71630 0.73346 0.76569 0.78331 0.79379 0.83118 0.84507 0.86014 0.87162 0.88866 0.91528 0.92405 0.94880 0.96576 0.97296 1.00296 1.00710 1.02965 1.03253 1.05215 1.06455 1.06638 1.08046 1.08141 1.09199 1.10025 1.11578 1.12020 1.13918 1.15858 1.16993 1.18069 1.20029 1.22195 1.23559 1.27249 1.29061 1.31289 1.34518 1.38185 1.41143 1.50679 1.73073 1.76657 22.39836 22.48123 22.53413 22.55468 22.58448 22.60199 22.61563 22.64751 22.65577 22.65957 22.68148 22.68856 31.50412 41.51874 41.56094 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 O O 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 -0.275961 -0.198925 -0.008629 0.260548 -0.094066 -0.463183 -0.366233 -0.735139 -0.730023 0.154913 -0.356254 -0.254308 -0.698994 -0.260196 -0.664164 0.237409 0.224148 0.225407 0.202102 0.225761 0.226216 0.216978 0.242008 0.213644 0.234007 0.242992 0.193895 0.198807 0.217633 0.217175 0.210405 0.224270 0.237773 0.222205 0.251716 0.226062 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 O O N C C C C C C C C C C C C -0.275961 -0.198925 -0.008629 0.260548 0.143343 -0.013628 0.061630 -0.049937 -0.039380 0.154913 0.036448 -0.254308 -0.053780 0.201847 0.035819 0.00000 3.91180586e-01 1.05954932e+00 -1.98264839e+00 1.43481344e+02 2.57676826e+00 1.43804594e+02 -3.20111199e+00 -5.45348726e+00 1.27598378e+02 -11.4941 -0.0007 -0.0003 0.0003 6.4823 10.8521 39.2004 44.5308 60.2019 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.1680 44.4242 59.9050 65.6672 73.3256 77.7972 93.2707 124.7573 127.2979 142.5888 170.9809 204.1449 211.5429 224.4870 234.9229 241.2261 247.1740 284.5123 312.6003 334.2820 372.9446 401.5049 409.8221 422.0977 459.6531 471.4571 597.4794 621.8811 697.9676 727.7800 740.8852 778.6156 809.6941 815.8412 865.0925 899.1598 899.9773 922.5902 954.3255 970.2331 977.1560 1008.1635 1016.0917 1054.6934 1082.1975 1091.3443 1100.9401 1103.2415 1118.2805 1153.5176 1158.1380 1176.7520 1197.7204 1237.9736 1266.2944 1279.3506 1286.3253 1299.5799 1315.0840 1322.6239 1335.2136 1354.9729 1359.9852 1385.7875 1390.4917 1392.2261 1405.1465 1454.8359 1457.5133 1462.9723 1465.8079 1468.4001 1474.2785 1476.3256 1479.0614 1483.6083 1486.1637 1487.5764 1492.9539 1634.7337 2194.5677 2962.6355 2972.1924 2974.9004 2980.8087 2984.0190 2993.4132 2999.6026 3004.4233 3010.1601 3030.2139 3031.5308 3066.8185 3072.3842 3074.2050 3074.5722 3077.0576 3081.7923 3086.9535 3088.2792 3094.0392 3120.1509 3.8513 3.1284 2.0936 2.2990 3.0484 4.3209 3.5306 3.1299 4.1321 3.4896 4.1245 1.5498 1.6446 1.2693 1.2960 1.3920 1.4770 2.7586 2.8280 3.1337 3.6964 2.8687 5.4209 3.3776 3.3210 4.6199 4.3417 3.8826 5.2778 1.3226 2.2750 1.4449 1.7208 1.8411 2.8829 1.8151 1.6510 1.1790 1.4109 2.5005 1.8825 3.4098 2.7572 3.3757 2.4329 2.4720 2.5375 1.9947 2.2659 2.1201 2.0407 2.0304 2.1488 1.6916 1.2986 1.1160 1.2226 1.0847 1.3683 1.3616 1.3649 1.2750 1.5271 1.2098 1.2279 1.2139 1.2007 1.0751 1.0911 1.0467 1.0744 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