Gaussian 09 GINC-KIMIK2025 CBGUSER 000228631 EM64L-G09RevD.01 6-Jan-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 246.16069999999985 0 1 AuxInfo=1/0/N:16,18,19,10,11,8,9,13,14,15,12,17,5,4,6,7,3,1,2/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.2,18.1,19.1/rA:36O1O1NNN2NNCCCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s8;s9s10;s3s4s5;s4;s5s6s13;s1s7s13;s4;s2s6s7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9716.inp" -scrdir="/scratch/" chk=000228631.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 000228631 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 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 16 16 16 18 18 18 19 19 19 15 17 8 9 12 12 13 16 12 14 14 17 18 15 17 19 10 20 21 11 22 23 11 24 25 26 27 14 15 28 29 30 31 32 33 34 35 36 1.2167 1.217 1.5046 1.5078 1.4287 1.3953 1.4084 1.464 1.3895 1.3852 1.3934 1.4299 1.4827 1.4404 1.4269 1.4893 1.5407 1.1114 1.1082 1.5425 1.1051 1.1115 1.5402 1.1015 1.1059 1.1041 1.1025 1.4234 1.4405 1.1064 1.1134 1.1045 1.107 1.1045 1.1045 1.1065 1.1036 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 12 12 13 12 14 14 17 15 15 17 3 3 3 10 10 20 3 3 3 11 11 22 8 8 8 11 11 24 9 9 9 10 10 26 3 3 4 4 4 14 5 5 6 1 1 7 4 4 4 28 28 29 2 2 6 6 6 6 31 31 32 7 7 7 34 34 35 3 3 3 4 4 4 5 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 12 12 13 16 16 14 17 18 18 17 19 19 10 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 4 5 5 14 15 15 6 13 13 7 13 13 28 29 30 29 30 30 6 7 7 31 32 33 32 33 33 34 35 36 35 36 36 106.2156 114.2354 113.2743 106.8533 128.4994 124.6148 104.9916 119.9176 120.2711 119.8113 126.215 118.3623 115.4217 107.3988 105.923 112.1698 111.4831 112.2143 107.5138 107.6812 112.2954 106.0762 112.0683 111.0796 107.5065 106.222 111.3607 110.3961 111.7168 110.5465 106.657 106.4436 110.9827 110.9826 110.6407 111.382 106.4774 120.3613 127.9606 111.4668 105.814 130.0862 124.0919 128.684 110.861 120.4533 120.0305 128.0133 111.956 110.3866 110.2058 111.2308 108.6919 108.7237 107.5159 120.5253 122.1096 117.365 110.1146 110.1813 110.1967 108.9913 108.9496 108.3669 109.8723 110.3673 110.399 108.9629 108.9217 108.2753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 13 13 16 16 12 12 16 16 12 12 12 13 13 13 14 14 12 12 17 17 18 18 14 14 18 18 14 14 14 17 17 17 17 17 19 19 15 15 19 19 15 15 15 17 17 17 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 4 4 15 15 4 4 14 14 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 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 13 13 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 12 12 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 10 20 21 10 20 21 11 22 23 11 22 23 4 5 4 5 3 5 3 5 14 15 14 15 28 29 30 28 29 30 3 4 6 13 5 13 5 13 2 7 2 7 31 32 33 31 32 33 1 13 1 13 2 6 2 6 34 35 36 34 35 36 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 5 6 5 6 1 7 1 7 25.0833 -94.1586 148.8295 -100.5218 140.2364 23.2244 -22.6728 -146.5155 96.3219 103.5166 -20.326 -137.4887 -156.6007 17.6425 81.5961 -104.1607 176.0499 0.9247 -5.9722 178.9026 -1.1543 179.8588 -179.2315 1.7816 44.6705 164.7427 -76.111 -137.6811 -17.6089 101.5374 -174.9449 -0.2811 -179.9904 -0.478 179.5616 0.0902 -0.5477 179.9809 -179.8727 0.0288 0.236 -179.8625 179.1562 58.9014 -60.6311 -0.953 -121.2077 119.2598 179.5702 -0.2992 -0.0595 -179.9289 179.9915 0.0916 -0.3692 179.7309 -0.467 -120.6498 119.6848 179.8637 59.6809 -59.9845 -17.7948 -139.6366 102.0827 97.8183 -24.0235 -142.3041 -141.5138 96.6444 -21.6363 11.5447 -108.9085 132.8986 135.5252 15.0719 -103.121 -104.2002 135.3465 17.1536 3.7584 124.4317 -117.3402 125.3729 -113.9538 4.2743 -116.0212 4.6522 122.8802 1.0354 -179.4061 -179.9005 -0.342 -0.6141 179.2423 -179.4371 0.4194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 216 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= 11026 NPrTT= 56395 LenC2= 9837 LenP2D= 31837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.22D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00269 0.00364 0.00398 0.00437 0.00569 0.00738 0.01002 0.01052 0.01156 0.01269 0.01333 0.01475 0.01749 0.02277 0.02510 0.03025 0.03076 0.03732 0.04145 0.04794 0.05040 0.05135 0.05495 0.05882 0.05990 0.06331 0.06597 0.06879 0.06949 0.07320 0.07376 0.07387 0.07499 0.07630 0.07739 0.08124 0.08402 0.09136 0.10037 0.11315 0.15688 0.15928 0.15949 0.16000 0.16000 0.16017 0.16043 0.16292 0.16832 0.18952 0.20811 0.21800 0.22734 0.23217 0.24913 0.25008 0.25050 0.25133 0.25190 0.25698 0.26532 0.26892 0.27711 0.27941 0.29250 0.31051 0.31549 0.32212 0.32448 0.32777 0.32925 0.32954 0.33020 0.33060 0.33137 0.33178 0.33196 0.33209 0.33270 0.33285 0.33298 0.33363 0.33702 0.33916 0.34093 0.34856 0.35447 0.36044 0.37300 0.37830 0.39366 0.40402 0.41515 0.42244 0.44539 0.45679 0.47782 0.49152 0.55828 0.82337 0.93170 RFO step: Lambda=-7.71815781D-08. 1 2 0.00084474 0.00000048 0.00000072 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.41336 2.39323 2.81445 2.81731 2.59412 2.64202 2.68149 2.78596 2.60239 2.61089 2.62024 2.67766 2.78615 2.73482 2.68250 2.79677 2.91363 2.09449 2.08387 2.93226 2.09167 2.09086 2.93028 2.08376 2.08876 2.08395 2.08872 2.65074 2.70427 2.08311 2.08212 2.08804 2.07815 2.08432 2.08465 2.07856 2.08349 2.08328 1.95416 2.07498 2.19124 1.84939 2.25199 2.16315 1.81543 2.09201 2.10291 2.08826 2.21590 2.05320 2.01407 1.79343 1.92924 1.92262 1.95397 1.98847 1.87597 1.80949 1.93946 1.93773 1.93712 1.95075 1.88947 1.79748 1.95632 1.92474 1.96796 1.92707 1.88965 1.81166 1.95359 1.92001 1.97451 1.91734 1.88617 2.18918 2.13289 1.96052 1.83822 2.28820 2.15676 2.19737 1.96115 2.12455 2.11729 2.22145 1.94443 1.94899 1.87249 1.92801 1.89294 1.90899 1.91156 2.12950 2.12102 2.03266 1.87640 1.92096 1.92205 1.92547 1.92439 1.89476 1.87067 1.92253 1.92183 1.93044 1.93044 1.88828 0.34549 -1.74217 2.47035 3.13461 1.04696 -1.02371 0.06615 -2.01582 2.16336 -2.69482 1.50640 -0.59761 2.99160 -0.11007 -0.55443 2.62709 -3.11017 -0.00510 -0.17186 2.93322 0.00967 -3.13559 -2.94174 0.19618 1.20252 -3.00872 -0.92612 -2.17522 -0.10327 1.97933 3.10462 -0.00181 3.13427 0.00839 -3.13351 -0.00900 0.00565 3.13015 -3.14009 0.00195 0.00392 -3.13723 3.12899 1.03124 -1.05712 -0.01503 -2.11278 2.08205 3.13770 -0.01003 0.00126 3.13671 -3.13300 0.00815 0.00355 -3.13849 0.00462 -2.09657 2.10542 -3.13241 1.04958 -1.03162 -0.61179 -2.73179 1.44469 1.45861 -0.66139 -2.76809 -2.69127 1.47192 -0.63479 -0.45022 -2.58550 1.60044 1.63335 -0.50193 -2.59917 -2.53856 1.60934 -0.48790 0.66369 2.78505 -1.38882 2.77577 -1.38605 0.72326 -1.39115 0.73021 2.83953 -0.01156 -3.13819 3.13335 0.00673 0.00005 -3.13495 3.13740 0.00240 -0.00003 -0.00001 0.00007 0.00006 0.00012 0.00006 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00008 0.00002 0.00008 0.00014 0.00012 0.00002 -0.00005 -0.00002 0.00003 0.00000 0.00006 -0.00002 0.00006 0.00002 0.00000 -0.00004 0.00004 -0.00003 0.00002 -0.00002 -0.00005 0.00008 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00005 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00014 -0.00003 0.00007 0.00003 -0.00005 -0.00001 0.00012 0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00006 0.00005 0.00006 -0.00005 0.00009 -0.00020 0.00006 -0.00010 -0.00005 0.00010 -0.00010 0.00008 -0.00010 0.00006 0.00000 0.00005 -0.00014 0.00012 -0.00001 -0.00010 0.00011 -0.00001 -0.00004 0.00005 0.00006 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0.00017 0.00004 0.00007 0.00017 -0.00001 0.00022 0.00003 0.00008 0.00003 0.00002 -0.00004 0.00004 0.00002 0.00010 0.00010 0.00005 0.00006 -0.00002 0.00005 0.00001 0.00003 -0.00003 0.00000 0.00002 0.00009 -0.00001 0.00000 -0.00008 0.00000 0.00000 0.00003 -0.00004 0.00005 0.00013 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 -0.00005 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00008 -0.00002 -0.00008 0.00009 -0.00005 -0.00007 -0.00004 0.00003 0.00000 -0.00002 0.00004 -0.00002 0.00001 -0.00003 0.00002 -0.00014 0.00012 0.00002 0.00003 -0.00008 0.00006 -0.00005 -0.00004 0.00008 0.00006 -0.00004 -0.00001 -0.00001 -0.00004 0.00004 0.00007 0.00001 -0.00016 -0.00002 0.00008 0.00002 -0.00002 -0.00005 0.00008 0.00006 -0.00006 0.00000 -0.00006 0.00002 0.00005 0.00004 -0.00002 -0.00002 0.00005 -0.00005 0.00006 0.00002 -0.00003 -0.00004 -0.00002 0.00000 0.00002 0.00001 0.00007 -0.00004 -0.00008 0.00006 -0.00002 0.00003 0.00003 -0.00005 -0.00010 0.00010 -0.00001 0.00023 0.00041 0.00039 0.00037 0.00054 0.00053 -0.00039 -0.00030 -0.00039 -0.00056 -0.00048 -0.00056 -0.00005 -0.00021 0.00012 -0.00004 0.00019 0.00033 -0.00001 0.00014 -0.00025 0.00013 -0.00009 0.00029 -0.00052 -0.00050 -0.00054 -0.00074 -0.00073 -0.00077 -0.00013 -0.00027 0.00009 0.00010 0.00007 0.00006 0.00007 0.00006 0.00003 0.00003 0.00003 0.00004 0.00082 0.00087 0.00088 0.00082 0.00086 0.00087 -0.00016 -0.00018 -0.00014 -0.00015 0.00004 0.00003 0.00002 0.00001 0.00098 0.00106 0.00109 0.00099 0.00108 0.00111 0.00004 0.00004 0.00002 -0.00006 -0.00006 -0.00008 -0.00005 -0.00006 -0.00007 0.00042 0.00040 0.00047 0.00031 0.00029 0.00037 0.00035 0.00033 0.00041 -0.00027 -0.00023 -0.00016 -0.00028 -0.00024 -0.00017 -0.00027 -0.00023 -0.00016 0.00010 0.00010 -0.00025 -0.00024 -0.00018 -0.00017 0.00026 0.00027 -0.00008 -0.00006 0.00013 0.00018 0.00019 0.00018 -0.00001 0.00000 0.00000 0.00006 -0.00003 0.00006 0.00001 0.00015 0.00001 0.00000 -0.00013 0.00005 -0.00004 0.00006 -0.00006 0.00000 0.00021 -0.00003 0.00000 0.00001 -0.00004 -0.00005 0.00000 -0.00002 0.00004 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00015 0.00006 0.00004 -0.00005 0.00005 -0.00005 0.00005 -0.00001 0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00008 0.00002 0.00009 -0.00019 0.00021 -0.00018 0.00009 -0.00018 0.00001 0.00005 -0.00013 0.00016 -0.00003 0.00002 -0.00001 0.00003 -0.00018 0.00015 0.00006 -0.00010 -0.00004 -0.00003 0.00004 0.00007 0.00003 0.00001 -0.00004 0.00009 -0.00011 0.00002 -0.00001 -0.00005 0.00006 0.00002 0.00004 -0.00005 0.00006 -0.00008 0.00006 0.00010 -0.00004 -0.00010 -0.00002 0.00004 -0.00003 0.00003 0.00008 -0.00004 -0.00012 0.00006 -0.00002 0.00006 0.00008 -0.00006 -0.00020 0.00012 0.00000 0.00063 0.00081 0.00097 0.00053 0.00070 0.00086 -0.00072 -0.00074 -0.00083 -0.00061 -0.00062 -0.00071 0.00035 0.00046 0.00018 0.00030 0.00044 0.00034 0.00014 0.00004 -0.00035 -0.00002 -0.00008 0.00025 -0.00141 -0.00131 -0.00144 -0.00176 -0.00166 -0.00179 -0.00028 -0.00018 0.00012 -0.00006 0.00000 0.00020 -0.00039 -0.00019 -0.00015 -0.00025 0.00024 0.00014 0.00139 0.00147 0.00146 0.00100 0.00108 0.00107 -0.00035 -0.00031 -0.00012 -0.00008 0.00023 0.00033 0.00000 0.00010 0.00132 0.00148 0.00147 0.00153 0.00168 0.00167 -0.00024 -0.00027 -0.00047 -0.00027 -0.00030 -0.00050 -0.00050 -0.00053 -0.00073 0.00056 0.00061 0.00062 0.00042 0.00047 0.00047 0.00057 0.00062 0.00062 -0.00021 -0.00030 -0.00021 -0.00019 -0.00028 -0.00019 -0.00010 -0.00019 -0.00010 0.00026 0.00009 -0.00003 -0.00021 -0.00010 -0.00014 0.00028 0.00024 2.41327 2.39317 2.81457 2.81749 2.59431 2.64220 2.68148 2.78596 2.60239 2.61095 2.62021 2.67771 2.78616 2.73497 2.68251 2.79677 2.91350 2.09453 2.08384 2.93232 2.09161 2.09087 2.93049 2.08373 2.08876 2.08396 2.08868 2.65069 2.70427 2.08309 2.08215 2.08807 2.07816 2.08433 2.08464 2.07856 2.08352 2.08325 1.95401 2.07504 2.19128 1.84933 2.25204 2.16310 1.81548 2.09199 2.10294 2.08825 2.21592 2.05322 2.01404 1.79350 1.92926 1.92270 1.95378 1.98868 1.87579 1.80957 1.93928 1.93773 1.93717 1.95061 1.88963 1.79745 1.95634 1.92472 1.96799 1.92689 1.88981 1.81172 1.95349 1.91997 1.97448 1.91738 1.88623 2.18921 2.13290 1.96048 1.83831 2.28809 2.15678 2.19736 1.96111 2.12461 2.11730 2.22149 1.94437 1.94905 1.87241 1.92807 1.89304 1.90895 1.91146 2.12948 2.12107 2.03264 1.87643 1.92104 1.92202 1.92535 1.92445 1.89474 1.87073 1.92262 1.92176 1.93024 1.93056 1.88828 0.34612 -1.74136 2.47131 3.13514 1.04766 -1.02286 0.06542 -2.01655 2.16253 -2.69543 1.50578 -0.59832 2.99194 -0.10961 -0.55424 2.62739 -3.10973 -0.00476 -0.17172 2.93325 0.00933 -3.13561 -2.94182 0.19643 1.20111 -3.01003 -0.92757 -2.17698 -0.10493 1.97753 3.10434 -0.00198 3.13439 0.00833 -3.13351 -0.00880 0.00526 3.12996 -3.14024 0.00170 0.00416 -3.13709 3.13038 1.03271 -1.05566 -0.01403 -2.11170 2.08311 3.13735 -0.01034 0.00114 3.13663 -3.13277 0.00848 0.00355 -3.13839 0.00595 -2.09509 2.10688 -3.13089 1.05126 -1.02995 -0.61203 -2.73206 1.44422 1.45834 -0.66169 -2.76860 -2.69177 1.47139 -0.63552 -0.44966 -2.58489 1.60106 1.63377 -0.50146 -2.59870 -2.53799 1.60996 -0.48727 0.66348 2.78475 -1.38903 2.77558 -1.38634 0.72307 -1.39124 0.73002 2.83943 -0.01130 -3.13810 3.13332 0.00652 -0.00005 -3.13509 3.13768 0.00263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000015 0.004118 0.000845 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.274163e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 16 16 16 18 18 18 19 19 19 15 17 8 9 12 12 13 16 12 14 14 17 18 15 17 19 10 20 21 11 22 23 11 24 25 26 27 14 15 28 29 30 31 32 33 34 35 36 1.2771 1.2664 1.4893 1.4909 1.3727 1.3981 1.419 1.4743 1.3771 1.3816 1.3866 1.417 1.4744 1.4472 1.4195 1.48 1.5418 1.1084 1.1027 1.5517 1.1069 1.1064 1.5506 1.1027 1.1053 1.1028 1.1053 1.4027 1.431 1.1023 1.1018 1.1049 1.0997 1.103 1.1031 1.0999 1.1025 1.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 12 12 13 12 14 14 17 15 15 17 3 3 3 10 10 20 3 3 3 11 11 22 8 8 8 11 11 24 9 9 9 10 10 26 3 3 4 4 4 14 5 5 6 1 1 7 4 4 4 28 28 29 2 2 6 6 6 6 31 31 32 7 7 7 34 34 35 3 3 3 4 4 4 5 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 9 12 12 13 16 16 14 17 18 18 17 19 19 10 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 4 5 5 14 15 15 6 13 13 7 13 13 28 29 30 29 30 30 6 7 7 31 32 33 32 33 33 34 35 36 35 36 36 111.965 118.8877 125.5488 105.962 129.0297 123.9395 104.0166 119.8631 120.4881 119.6487 126.9619 117.6398 115.3978 102.7557 110.5376 110.158 111.9543 113.9311 107.4853 103.676 111.1231 111.0235 110.9889 111.7695 108.2584 102.9881 112.0887 110.2793 112.7558 110.4127 108.2691 103.8004 111.9323 110.0084 113.1313 109.8557 108.0693 125.4309 122.2056 112.3295 105.3221 131.1045 123.5731 125.9 112.3659 121.7279 121.3117 127.2798 111.4074 111.6691 107.286 110.4667 108.4573 109.3771 109.5246 122.0112 121.5257 116.4631 107.5099 110.063 110.1256 110.3213 110.2594 108.5617 107.1816 110.153 110.1126 110.6059 110.606 108.1906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 13 13 16 16 12 12 16 16 12 12 12 13 13 13 14 14 12 12 17 17 18 18 14 14 18 18 14 14 14 17 17 17 17 17 19 19 15 15 19 19 15 15 15 17 17 17 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 4 4 15 15 4 4 14 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 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 13 13 13 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 16 16 12 12 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 10 20 21 10 20 21 11 22 23 11 22 23 4 5 4 5 3 5 3 5 14 15 14 15 28 29 30 28 29 30 3 4 6 13 5 13 5 13 2 7 2 7 31 32 33 31 32 33 1 13 1 13 2 6 2 6 34 35 36 34 35 36 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 5 6 5 6 1 7 1 19.7951 -99.8188 141.5404 179.6002 59.9862 -58.6545 3.7899 -115.4979 123.9512 -154.402 86.3102 -34.2407 171.406 -6.3066 -31.7663 150.5212 -178.1997 -0.292 -9.8466 168.061 0.5543 -179.656 -168.5495 11.2402 68.8993 -172.387 -53.0628 -124.6308 -5.9171 113.4071 177.8816 -0.1035 179.5802 0.4805 -179.537 -0.5158 0.3235 179.3446 -179.914 0.1118 0.2243 -179.7499 179.2782 59.0859 -60.5683 -0.8611 -121.0534 119.2924 179.777 -0.5747 0.0722 179.7204 -179.5074 0.4669 0.2032 -179.8225 0.2649 -120.1247 120.6315 -179.4741 60.1363 -59.1075 -35.0529 -156.5199 82.7748 83.5722 -37.8948 -158.6001 -154.1983 84.3347 -36.3705 -25.7956 -148.1383 91.6985 93.5842 -28.7585 -148.9217 -145.4487 92.2086 -27.9546 38.0269 159.5718 -79.5733 159.0401 -79.415 41.4399 -79.7069 41.838 162.6928 -0.6622 -179.8048 179.528 0.3854 0.0031 -179.6193 179.7596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.81416 0.73546 0.64270 0.89072 0.84727 0.88382 0.16827 0.12226 0.13827 1.17438 0.81411 0.73585 0.64397 0.89005 0.91961 0.80830 0.15653 0.14605 0.11329 1.17428 0.81426 0.72704 0.60794 0.91861 0.90644 0.84394 0.21324 0.17882 0.07535 1.17429 0.81424 0.72690 0.60919 0.91276 0.86290 0.89236 0.20242 0.10168 0.14330 1.17438 0.81420 0.77280 0.28631 0.85442 0.82633 0.84448 -0.14047 0.15422 0.21531 1.17412 0.81409 0.74227 0.34075 0.84060 0.88385 0.92948 -0.04243 -0.01264 0.24087 1.17426 0.81408 0.76309 0.31464 0.85660 0.89210 0.84452 -0.06132 0.09656 0.20170 1.17441 0.81391 0.78753 0.17443 0.89260 0.86154 0.78786 0.11411 0.07036 0.15473 1.17420 0.81440 0.73216 0.72243 0.98599 0.76536 0.95037 0.20198 0.09605 0.19561 1.17438 0.81436 0.78590 0.15164 0.86014 0.85782 0.80914 0.07937 0.11288 0.15632 1.17424 0.81438 0.73387 0.70945 0.98383 0.75531 0.94935 0.19650 0.09626 0.20637 1.17424 0.81437 0.73358 0.70296 0.76425 0.96452 0.95763 0.08287 0.19515 0.21802 0.51457 0.26174 0.50849 0.23285 0.51512 0.25817 0.51543 0.25609 0.51588 0.25794 0.51357 0.23592 0.51511 0.25193 0.51557 0.25168 0.50614 0.24548 0.49714 0.21307 0.51136 0.25827 0.50083 0.22929 0.50929 0.24781 0.50940 0.24750 0.50154 0.23016 0.50869 0.24401 0.50871 0.24387 -5.2572 -0.0733 0.5832 5.2900 -107.7977 -114.0922 -109.9575 -0.8376 -2.0040 -0.7278 2.8181 -3.4764 0.6583 -0.8376 -2.0040 -0.7278 -44.2399 46.3084 14.7662 -19.0332 -24.5596 15.7889 9.9722 11.6109 -1.0339 9.3149 -5286.6338 -1592.9061 -380.1006 -204.1563 56.0739 105.3315 150.6137 14.2673 146.6648 -1293.6248 -958.4472 -332.6836 52.1032 -20.2481 12.0080 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 0 246.16069999999985 AuxInfo=1/0/N:16,18,19,10,11,8,9,13,14,15,12,17,5,4,6,7,3,1,2/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.2,18.1,19.1/rA:36O1O1NNN2NNCCCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s8;s9s10;s3s4s5;s4;s5s6s13;s1s7s13;s4;s2s6s7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.720648 0.000000 5.600277 7.086507 0.000000 3.137919 5.477981 2.462590 0.000000 4.740194 4.807164 2.407484 2.305246 0.000000 4.198772 2.348214 4.798353 3.574364 2.465387 0.000000 2.376212 2.344978 5.906792 3.768865 4.114597 2.411522 0.000000 6.890199 7.614571 1.489342 3.789704 2.832847 5.267645 6.834788 0.000000 6.062688 8.248946 1.490857 3.118033 3.759203 6.038258 6.820749 2.470188 0.000000 7.955206 9.121509 2.368413 4.822735 4.318131 6.775938 8.196246 1.541824 2.441334 0.000000 7.571562 9.343085 2.392547 4.551943 4.631185 7.047627 8.144030 2.419990 1.551687 1.550636 0.000000 4.436196 5.761772 1.372749 1.398096 1.377127 3.527037 4.539715 2.465349 2.546926 3.679061 3.689359 0.000000 2.427505 4.096199 3.583370 1.418983 2.313307 2.436357 2.377834 4.671949 4.454887 5.923726 5.803381 2.249292 0.000000 3.695368 3.592051 3.496872 2.243440 1.381626 1.386573 2.740791 4.177004 4.689052 5.620876 5.782993 2.174174 1.402709 0.000000 1.277093 3.703084 4.960089 2.594490 3.673987 2.923293 1.447206 6.098422 5.686338 7.318090 7.108789 3.660527 1.431038 2.497112 0.000000 3.145313 6.603415 3.128437 1.474265 3.729566 4.926423 4.591771 4.593183 3.181936 5.263423 4.730735 2.593079 2.554001 3.660064 3.194125 0.000000 3.706748 1.266443 5.913529 4.213679 3.733105 1.416955 1.419520 6.560975 7.033444 8.034236 8.184431 4.565037 2.830029 2.426298 2.565135 5.346273 0.000000 5.673116 2.825251 5.336278 4.709281 2.948650 1.474370 3.772981 5.404314 6.687883 6.942841 7.439687 4.274635 3.784055 2.484102 4.397493 6.139773 2.499683 0.000000 2.806123 2.728658 7.323536 5.067659 5.594581 3.741835 1.479986 8.301159 8.151939 9.639164 9.526229 5.968177 3.747327 4.219860 2.504398 5.651791 2.451024 4.950684 0.000000 7.145651 7.388829 2.145880 4.149920 2.772760 5.068282 6.840816 1.108354 3.067834 2.209855 2.881603 2.780703 4.833513 4.133308 6.252426 5.148043 6.416062 5.014571 8.315394 0.000000 7.022349 7.382443 2.136846 4.060453 2.830706 5.083639 6.772687 1.102737 3.333942 2.229934 3.392016 2.763232 4.761384 4.124363 6.158815 4.934193 6.394430 5.099542 8.231729 1.782958 0.000000 6.033506 8.688603 2.153407 3.312680 4.383366 6.553761 7.078134 3.191955 1.106865 2.983875 2.205280 3.064249 4.724318 5.172590 5.834091 2.927659 7.443211 7.323746 8.335903 3.989137 3.841713 0.000000 5.707449 8.105788 2.151839 3.035498 3.947235 6.007283 6.581768 3.247340 1.106438 3.363060 2.214814 2.760617 4.306506 4.684139 5.417759 3.038228 6.890541 6.758102 7.847370 3.562030 4.174706 1.793529 0.000000 8.927289 9.748954 3.331547 5.790049 4.997481 7.405660 9.012555 2.207208 3.417061 1.102680 2.223316 4.563657 6.807608 6.355176 8.223728 6.320384 8.727124 7.382602 10.475636 2.462506 2.763111 4.025688 4.214312 0.000000 8.173886 9.542522 2.808130 5.111957 4.811880 7.225813 8.535966 2.186391 2.846923 1.105322 2.195858 4.091436 6.256896 6.049146 7.608419 5.370964 8.439971 7.449598 9.950731 3.096565 2.456724 2.988366 3.908878 1.789355 0.000000 8.236631 10.338985 3.320575 5.325312 5.656166 8.061765 9.020768 3.401734 2.214076 2.228029 1.102779 4.618428 6.655192 6.761703 7.899986 5.239928 9.154720 8.506808 10.364248 3.942382 4.266694 2.414692 2.796223 2.737421 2.479934 0.000000 7.880486 9.410153 2.911259 4.931236 4.812273 7.145163 8.326532 2.817300 2.191594 2.188708 1.105303 4.034436 6.072252 5.959000 7.367627 5.255030 8.296439 7.451336 9.706953 2.849504 3.890481 3.065449 2.392865 2.462605 3.090884 1.787162 0.000000 3.804177 7.351109 3.239684 2.142137 4.252030 5.633557 5.347257 4.719593 2.816907 5.165324 4.326006 3.009147 3.309660 4.340487 3.948249 1.102335 6.096189 6.794407 6.376145 5.214310 5.276801 2.584526 2.391752 6.189191 5.365545 4.727903 4.753139 0.000000 2.276208 6.346262 4.167192 2.086329 4.349434 5.017456 4.140519 5.612173 4.266156 6.354455 5.817549 3.427082 2.599460 3.930665 2.700216 1.101809 5.137911 6.369677 4.978289 6.111835 5.882843 3.986121 4.013995 7.407074 6.447283 6.307065 6.297970 1.788346 0.000000 3.878433 7.192428 3.144187 2.129211 4.078747 5.455730 5.261808 4.505786 3.188889 5.023163 4.650259 2.900549 3.234723 4.180940 3.924005 1.104942 5.949815 6.582900 6.319452 5.261131 4.711034 2.632594 3.383557 6.119439 4.905642 5.040483 5.375632 1.801187 1.802398 0.000000 6.094165 2.304896 6.417617 5.607236 4.017487 2.087769 3.924929 6.500220 7.754590 8.038361 8.532478 5.310691 4.524125 3.365611 4.854199 6.994250 2.512887 1.099710 4.839606 6.092024 6.163637 8.370574 7.781988 8.458934 8.534114 9.600053 8.522922 7.680506 7.099489 7.466125 0.000000 6.144068 3.590264 5.161511 4.859975 2.920964 2.122747 4.405957 5.037938 6.605942 6.559602 7.263098 4.248836 4.118844 2.786297 4.885172 6.262839 3.229145 1.102974 5.621717 4.753400 4.532310 7.187715 6.855619 6.966957 6.959992 8.308554 7.381365 6.980359 6.590736 6.527644 1.807869 0.000000 6.136848 3.574837 5.190779 4.868383 2.937399 2.123665 4.397476 5.137081 6.469044 6.633648 7.073625 4.262157 4.120922 2.797267 4.879005 6.337039 3.219449 1.103148 5.610181 4.544435 4.992439 7.239393 6.470015 6.965775 7.279859 8.167878 6.934889 6.836267 6.673118 6.853791 1.807332 1.791125 0.000000 2.249504 3.806405 7.446243 5.050024 6.011967 4.498839 2.088526 8.566822 8.109626 9.804443 9.560421 6.143779 3.899600 4.691376 2.487056 5.348534 3.357033 5.824656 1.099925 8.671881 8.565744 8.182132 7.750961 10.705839 10.068826 10.316365 9.785344 6.023571 4.515307 6.023116 5.831717 6.452185 6.439183 0.000000 3.562322 2.704479 7.880632 5.704881 6.062718 4.064984 2.128449 8.774609 8.811325 10.146501 10.168714 6.530211 4.374027 4.699655 3.233259 6.301371 2.736461 5.122796 1.102535 8.830832 8.572951 8.950899 8.614981 10.976527 10.384856 11.012834 10.414136 7.129863 5.638850 6.831153 4.872708 5.670058 5.934384 1.810804 0.000000 3.567974 2.687490 7.893587 5.712145 6.063492 4.060827 2.127857 8.822421 8.704763 10.185205 10.027451 6.534105 4.378079 4.702273 3.235874 6.378373 2.728265 5.113450 1.102423 8.709867 8.814278 8.989297 8.308976 10.965045 10.592709 10.900863 10.095595 6.992347 5.742500 7.144926 4.863701 5.935114 5.647614 1.810713 1.786002 0.000000 0.8075467 0.2195076 0.1757500 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= 217 217 217 217 217 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 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 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 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 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= 11026 NPrTT= 56395 LenC2= 9760 LenP2D= 31560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.21D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -890.170730641097 -889.858296747443 0.312433893654 -890.456798459170 -0.598501711726 -890.540237099963 -0.083438640793 -890.561577812288 -0.021340712326 -890.569553459517 -0.007975647228 -890.570301691026 -0.000748231510 -890.570364376344 -0.000062685318 -890.570377616558 -0.000013240215 -890.570355107971 0.000022508588 -890.570354156861 0.000000951110 -890.570355740008 -0.000001583147 -890.570355804065 -0.000000064056 -890.570355860104 -0.000000056039 -890.570355863546 -0.000000003442 -890.570355863694 -0.000000000149 -890.570355863703 -0.000000000009 -890.570355863737 -0.000000000034 -890.570355864 18 8.866387364142e+02 -5.057197944344e+03 1.789842028511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.06834245e+00 -2.88447970e-02 2.29439256e-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 8 8 7 7 7 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 0.011567259 -0.077636652 0.018115311 0.055240896 0.038215668 -0.003976671 0.025409425 0.022663142 0.007969964 0.005697327 0.005829476 0.001524850 -0.007047378 -0.005494440 -0.001273643 -0.006156820 -0.000295907 -0.000501144 0.001263079 0.007479176 -0.001818177 -0.003194145 -0.007907575 -0.012384700 -0.008153421 -0.019651440 -0.001680415 -0.000558480 0.012104240 -0.003550280 -0.003688680 0.003896061 0.010867921 0.001853501 0.000100147 -0.007696355 -0.000821151 0.013650087 -0.002576758 0.001161794 -0.020147898 0.004642028 -0.011154663 0.063951923 -0.014537098 -0.000583428 -0.012476601 -0.002339183 -0.048347000 -0.030912373 0.003151887 0.001460669 0.001402915 -0.000134973 0.000443141 -0.001562874 0.000364987 -0.000113615 0.002882385 0.001703255 0.000750460 -0.005277680 0.005034454 0.001976436 -0.000366462 -0.003871691 -0.000226445 0.003182811 0.003605797 -0.001434045 -0.000285080 -0.001487007 0.000819130 -0.002090693 -0.000297842 0.000700298 -0.000129068 -0.000517808 -0.000745825 -0.001500714 0.000431463 -0.000381416 0.003754036 0.001167194 -0.004675813 0.008067198 0.000379274 -0.000732784 0.000297910 0.000283348 -0.002163976 -0.006616335 0.001280510 -0.000226864 -0.001337018 -0.000070568 -0.000337986 -0.001056118 0.000519212 -0.005644934 0.004481969 -0.001503934 -0.000962536 0.001283605 -0.000938082 -0.000992010 0.001502179 0.000114874 0.077636652 0.014400850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -890.591036335579 -890.591071238744 -0.000034903165 -890.591115023447 -0.000043784703 -890.591111147687 0.000003875760 -890.591115962337 -0.000004814651 -890.591115979327 -0.000000016989 -890.591116056104 -0.000000076777 -890.591116072962 -0.000000016858 -890.591116073515 -0.000000000553 -890.591116073599 -0.000000000085 -890.591116073581 0.000000000018 -890.591116074 11 8.864955749907e+02 -5.039028970138e+03 1.780784135540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.731628 -18.731489 -14.065501 -14.055855 -14.045587 -14.039179 -13.994742 -10.028133 -10.006366 -10.005543 -9.974070 -9.954253 -9.940538 -9.938512 -9.938494 -9.923858 -9.920841 -9.916581 -9.912030 -0.973581 -0.955996 -0.936267 -0.890032 -0.874992 -0.845241 -0.820529 -0.746528 -0.706300 -0.686479 -0.663950 -0.656177 -0.637721 -0.602398 -0.581120 -0.562063 -0.548841 -0.522537 -0.514148 -0.481473 -0.468663 -0.464868 -0.449640 -0.441452 -0.419562 -0.410984 -0.401035 -0.395506 -0.394864 -0.384745 -0.382184 -0.377967 -0.369547 -0.362664 -0.358573 -0.354056 -0.343433 -0.335754 -0.331539 -0.331214 -0.328107 -0.324569 -0.307174 -0.281640 -0.250105 -0.238731 -0.225839 -0.219634 -0.211010 -0.201692 -0.168145 -0.052726 -0.015329 0.005477 0.054807 0.059734 0.067010 0.074704 0.080734 0.086726 0.091931 0.095338 0.101866 0.108062 0.110163 0.115606 0.123091 0.134825 0.136383 0.145328 0.151596 0.155666 0.162389 0.170110 0.172878 0.178396 0.185481 0.187459 0.188349 0.193209 0.199941 0.200645 0.206300 0.213884 0.217115 0.218989 0.229868 0.240765 0.247482 0.252158 0.259814 0.264276 0.266557 0.272967 0.276076 0.286587 0.287946 0.296878 0.299465 0.310288 0.317015 0.329582 0.335243 0.338468 0.346619 0.354481 0.360737 0.376528 0.382240 0.384276 0.395904 0.400834 0.403651 0.410840 0.416677 0.429173 0.437026 0.448110 0.457184 0.460687 0.478580 0.483312 0.488521 0.504893 0.512370 0.528810 0.543090 0.550230 0.567112 0.605607 0.619460 0.633552 0.653128 0.677107 0.695267 0.702877 0.720538 0.752719 0.768608 0.784500 0.798522 0.813815 0.826152 0.834129 0.852780 0.867280 0.883382 0.884377 0.894351 0.898115 0.907942 0.934198 0.945510 0.954338 0.970830 0.976143 1.011610 1.027585 1.035944 1.052417 1.054717 1.071286 1.075681 1.080812 1.094399 1.109313 1.120454 1.129937 1.147376 1.162231 1.172914 1.184921 1.190531 1.237706 1.252560 1.284100 1.298102 1.306816 1.373796 1.436054 1.456871 1.470693 1.526811 1.558275 1.688689 1.729077 22.333240 22.409549 22.478330 22.490019 22.543182 22.559856 22.564587 22.573699 22.604509 22.612999 22.645070 22.719704 31.480617 31.499371 31.513740 31.537643 31.590834 41.563526 41.577981 29.117655 29.117820 22.045704 22.044880 22.045750 22.046347 22.046285 15.958965 15.956230 15.956782 15.952665 15.958882 15.958446 15.951628 15.956870 15.957111 15.957624 15.957447 15.957028 2.070523 1.975737 2.498248 2.026498 1.983403 2.202117 2.016666 1.555407 1.692262 1.473255 1.610304 1.735613 1.687501 1.751567 1.642815 1.703601 1.466606 1.524026 1.456224 1.564501 1.263293 1.388339 1.561000 1.100509 1.124320 1.584472 1.115659 1.632962 1.104328 1.472150 1.363731 1.217166 1.691118 1.345407 1.488521 1.766267 1.476566 1.286044 1.437142 1.719975 1.376502 1.333389 1.112133 1.518372 1.671262 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13251 0.85920 0.96872 0.87081 1.29128 1.02599 1.06086 0.45347 0.26549 0.37683 1.13251 0.85920 0.97092 0.85980 1.10337 1.19271 1.08759 0.28962 0.39090 0.39183 1.15913 0.83112 0.81545 0.69737 0.93757 0.93835 1.21462 0.06544 0.07756 0.41347 1.15915 0.83106 0.82026 0.72611 0.95785 1.03129 1.09984 0.11264 0.17010 0.31518 1.15972 0.83032 0.87750 0.77454 0.90940 1.06048 0.96400 -0.04357 0.27807 0.30646 1.15913 0.83108 0.82132 0.70758 0.96398 1.01218 1.12768 0.03555 0.15864 0.34692 1.15925 0.83100 0.82634 0.71934 0.97106 0.98888 1.10694 0.12067 0.13503 0.36077 1.17435 0.81422 0.73721 0.62324 0.85183 0.81984 0.95351 0.06462 0.09752 0.22197 1.17435 0.81425 0.73409 0.63490 0.82815 0.84466 0.95185 0.06262 0.10511 0.20938 1.17428 0.81424 0.72361 0.63986 0.87399 0.86405 0.92593 0.11761 0.10249 0.21759 1.17429 0.81423 0.72378 0.64024 0.87839 0.85770 0.92378 0.13857 0.09161 0.21612 1.17432 0.81427 0.77680 0.20474 0.87029 0.83820 0.85281 -0.07704 0.16576 0.16786 1.17411 0.81408 0.74289 0.32362 0.83433 0.90173 0.92629 -0.08278 0.02396 0.20103 1.17424 0.81404 0.76550 0.29543 0.85774 0.89314 0.85494 -0.05630 0.11784 0.18196 1.17447 0.81396 0.78299 0.21604 0.87473 0.84233 0.79099 0.11815 0.08030 0.14967 1.17421 0.81436 0.73274 0.73121 0.98935 0.83574 0.87571 0.20734 0.13423 0.15414 1.17442 0.81439 0.78501 0.16158 0.85432 0.83822 0.81387 0.06970 0.13464 0.15370 1.17423 0.81436 0.73550 0.70732 0.99352 0.78189 0.92003 0.19434 0.10699 0.18975 1.17423 0.81434 0.73533 0.70048 0.77681 0.94874 0.96704 0.08304 0.18788 0.21577 0.51236 0.25475 0.51404 0.23758 0.51708 0.25788 0.51515 0.25294 0.51312 0.25441 0.51391 0.26057 0.51360 0.25202 0.51409 0.25810 0.51417 0.25364 0.49952 0.19363 0.51046 0.25638 0.50326 0.22577 0.50967 0.24772 0.50962 0.24789 0.50386 0.22811 0.50902 0.24503 0.50892 0.24436 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 N N 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 -0.305168 -0.278451 -0.150081 -0.223477 -0.116915 -0.164066 -0.219270 -0.358304 -0.359363 -0.453651 -0.458722 0.211992 0.140742 0.101465 0.156377 -0.649033 0.200158 -0.617934 -0.603673 0.232895 0.248379 0.225031 0.231908 0.232474 0.225516 0.234379 0.227804 0.232197 0.306850 0.233168 0.270971 0.242611 0.242492 0.268025 0.245952 0.246722 0.00000 -3.02300475e+00 -6.18620399e-03 2.78504983e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.6837 -0.0157 0.7079 7.7163 -105.6783 -114.6560 -111.7420 1.6687 0.6722 1.5182 5.0138 -3.9639 -1.0499 1.6687 0.6722 1.5182 -111.0735 42.1714 11.3023 -24.6299 -29.6612 28.3550 -4.8616 5.8728 -4.8923 18.4183 -5807.1581 -1422.0223 -495.0920 -153.5045 352.2604 142.6004 283.4470 220.7112 273.6714 -1263.3985 -1107.5127 -310.0468 146.3497 42.3754 30.2801 0 -890.5911161 7.357E-9 2.291E-5 3.7276265,-2.9470802,-0.7805463,1.2406445,0.4997322,1.1287101 C01 [X(C12H17N5O2)] -3.0230047 -0.0061862 0.278505 @ -0.000006291 0.000018453 -0.000025927 -0.000006371 0.000000407 0.000001803 -0.000012580 0.000019427 0.000066687 0.000059577 -0.000056060 0.000005047 0.000000315 -0.000000255 0.000002255 -0.000014538 0.000007439 0.000016768 0.000014619 0.000019208 -0.000010789 -0.000056845 0.000017890 0.000033142 -0.000033162 -0.000064903 -0.000006929 -0.000000825 0.000083372 -0.000017782 -0.000027526 -0.000031012 -0.000005618 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AuxInfo=1/0/N:16,18,19,10,11,8,9,13,14,15,12,17,5,4,6,7,3,1,2/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.2,18.1,19.1/rA:36O1O1NNN2NNCCCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s8;s9s10;s3s4s5;s4;s5s6s13;s1s7s13;s4;s2s6s7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000228631 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H17N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.16069999999985 0 1 AuxInfo=1/0/N:16,18,19,10,11,8,9,13,14,15,12,17,5,4,6,7,3,1,2/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.2,18.1,19.1/rA:36O1O1NNN2NNCCCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s8;s9s10;s3s4s5;s4;s5s6s13;s1s7s13;s4;s2s6s7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10881.inp" -scrdir="/scratch/" chk=000228631-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 000228631 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 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 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| 0.000227 0.000060 0.055609 0.014096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.000492e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1481.1581089944 224 524 224 70 70 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 0 246.16069999999985 AuxInfo=1/0/N:16,18,19,10,11,8,9,13,14,15,12,17,5,4,6,7,3,1,2/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.2,18.1,19.1/rA:36O1O1NNN2NNCCCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s8;s9s10;s3s4s5;s4;s5s6s13;s1s7s13;s4;s2s6s7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.720648 0.000000 5.600277 7.086507 0.000000 3.137920 5.477981 2.462591 0.000000 4.740194 4.807164 2.407484 2.305247 0.000000 4.198771 2.348214 4.798354 3.574364 2.465387 0.000000 2.376212 2.344977 5.906792 3.768865 4.114597 2.411522 0.000000 6.890199 7.614570 1.489342 3.789704 2.832847 5.267646 6.834788 0.000000 6.062688 8.248946 1.490857 3.118033 3.759204 6.038258 6.820749 2.470189 0.000000 7.955206 9.121508 2.368413 4.822734 4.318131 6.775938 8.196245 1.541824 2.441334 0.000000 7.571562 9.343084 2.392547 4.551943 4.631185 7.047627 8.144030 2.419990 1.551687 1.550636 0.000000 4.436196 5.761771 1.372749 1.398096 1.377127 3.527037 4.539715 2.465349 2.546926 3.679061 3.689359 0.000000 2.427505 4.096199 3.583371 1.418983 2.313308 2.436357 2.377834 4.671949 4.454887 5.923726 5.803380 2.249291 0.000000 3.695368 3.592051 3.496872 2.243440 1.381626 1.386574 2.740791 4.177004 4.689052 5.620875 5.782992 2.174173 1.402709 0.000000 1.277093 3.703084 4.960089 2.594490 3.673986 2.923292 1.447206 6.098422 5.686337 7.318090 7.108789 3.660527 1.431038 2.497112 0.000000 3.145313 6.603415 3.128438 1.474265 3.729567 4.926423 4.591772 4.593183 3.181937 5.263423 4.730735 2.593079 2.554001 3.660064 3.194125 0.000000 3.706748 1.266442 5.913529 4.213680 3.733105 1.416955 1.419520 6.560975 7.033444 8.034236 8.184431 4.565037 2.830030 2.426299 2.565135 5.346274 0.000000 5.673116 2.825251 5.336279 4.709282 2.948650 1.474370 3.772981 5.404315 6.687884 6.942841 7.439687 4.274635 3.784055 2.484103 4.397493 6.139774 2.499683 0.000000 2.806123 2.728658 7.323537 5.067660 5.594582 3.741835 1.479986 8.301160 8.151940 9.639165 9.526229 5.968177 3.747327 4.219861 2.504399 5.651792 2.451025 4.950684 0.000000 7.145651 7.388828 2.145880 4.149919 2.772760 5.068281 6.840815 1.108354 3.067834 2.209855 2.881603 2.780703 4.833513 4.133307 6.252425 5.148043 6.416062 5.014571 8.315394 0.000000 7.022349 7.382443 2.136845 4.060453 2.830706 5.083639 6.772687 1.102737 3.333942 2.229934 3.392017 2.763231 4.761383 4.124362 6.158815 4.934193 6.394430 5.099543 8.231729 1.782958 0.000000 6.033506 8.688603 2.153407 3.312679 4.383367 6.553761 7.078134 3.191955 1.106865 2.983875 2.205280 3.064249 4.724317 5.172589 5.834090 2.927660 7.443212 7.323747 8.335903 3.989137 3.841712 0.000000 5.707450 8.105788 2.151839 3.035498 3.947236 6.007284 6.581768 3.247340 1.106439 3.363060 2.214814 2.760618 4.306506 4.684139 5.417759 3.038228 6.890542 6.758104 7.847371 3.562031 4.174707 1.793530 0.000000 8.927290 9.748953 3.331546 5.790049 4.997481 7.405661 9.012555 2.207208 3.417062 1.102680 2.223316 4.563657 6.807608 6.355176 8.223728 6.320384 8.727124 7.382602 10.475636 2.462506 2.763111 4.025688 4.214312 0.000000 8.173886 9.542521 2.808130 5.111957 4.811880 7.225813 8.535966 2.186391 2.846923 1.105322 2.195859 4.091436 6.256896 6.049146 7.608419 5.370964 8.439971 7.449599 9.950732 3.096564 2.456724 2.988366 3.908879 1.789355 0.000000 8.236632 10.338984 3.320575 5.325312 5.656167 8.061765 9.020769 3.401734 2.214077 2.228029 1.102780 4.618429 6.655192 6.761703 7.899986 5.239929 9.154720 8.506809 10.364249 3.942383 4.266695 2.414693 2.796224 2.737421 2.479934 0.000000 7.880486 9.410152 2.911259 4.931235 4.812273 7.145163 8.326531 2.817301 2.191594 2.188708 1.105303 4.034436 6.072251 5.958999 7.367626 5.255031 8.296439 7.451336 9.706953 2.849504 3.890481 3.065449 2.392865 2.462606 3.090884 1.787162 0.000000 3.804177 7.351109 3.239684 2.142136 4.252030 5.633557 5.347257 4.719593 2.816907 5.165324 4.326006 3.009148 3.309660 4.340487 3.948248 1.102335 6.096189 6.794408 6.376145 5.214309 5.276801 2.584526 2.391752 6.189191 5.365545 4.727903 4.753139 0.000000 2.276209 6.346262 4.167192 2.086329 4.349435 5.017456 4.140520 5.612174 4.266156 6.354455 5.817549 3.427082 2.599460 3.930665 2.700216 1.101809 5.137911 6.369678 4.978289 6.111835 5.882843 3.986121 4.013995 7.407074 6.447283 6.307065 6.297970 1.788345 0.000000 3.878433 7.192428 3.144187 2.129211 4.078748 5.455730 5.261808 4.505786 3.188889 5.023163 4.650260 2.900550 3.234723 4.180939 3.924005 1.104941 5.949815 6.582900 6.319452 5.261130 4.711034 2.632594 3.383558 6.119439 4.905643 5.040483 5.375632 1.801187 1.802398 0.000000 6.094165 2.304896 6.417617 5.607236 4.017487 2.087769 3.924929 6.500221 7.754590 8.038361 8.532478 5.310691 4.524125 3.365611 4.854199 6.994251 2.512887 1.099710 4.839606 6.092024 6.163638 8.370574 7.781989 8.458934 8.534114 9.600053 8.522922 7.680506 7.099489 7.466125 0.000000 6.144068 3.590265 5.161511 4.859976 2.920964 2.122748 4.405957 5.037937 6.605942 6.559601 7.263097 4.248836 4.118844 2.786298 4.885172 6.262840 3.229146 1.102974 5.621717 4.753400 4.532310 7.187715 6.855619 6.966956 6.959991 8.308554 7.381364 6.980359 6.590737 6.527644 1.807870 0.000000 6.136848 3.574837 5.190779 4.868384 2.937399 2.123666 4.397476 5.137082 6.469045 6.633648 7.073626 4.262157 4.120922 2.797267 4.879005 6.337040 3.219449 1.103149 5.610181 4.544435 4.992440 7.239393 6.470016 6.965775 7.279859 8.167878 6.934889 6.836267 6.673119 6.853791 1.807332 1.791126 0.000000 2.249504 3.806405 7.446243 5.050024 6.011968 4.498839 2.088527 8.566822 8.109626 9.804443 9.560421 6.143779 3.899600 4.691376 2.487056 5.348534 3.357033 5.824657 1.099925 8.671881 8.565744 8.182132 7.750962 10.705839 10.068826 10.316365 9.785344 6.023571 4.515307 6.023116 5.831717 6.452185 6.439184 0.000000 3.562323 2.704479 7.880633 5.704882 6.062718 4.064984 2.128450 8.774609 8.811325 10.146501 10.168714 6.530211 4.374027 4.699656 3.233260 6.301371 2.736461 5.122796 1.102534 8.830832 8.572951 8.950900 8.614981 10.976527 10.384856 11.012834 10.414135 7.129863 5.638851 6.831153 4.872708 5.670058 5.934384 1.810804 0.000000 3.567973 2.687489 7.893587 5.712145 6.063492 4.060827 2.127857 8.822421 8.704763 10.185205 10.027450 6.534104 4.378079 4.702273 3.235874 6.378373 2.728265 5.113450 1.102423 8.709866 8.814278 8.989297 8.308977 10.965045 10.592709 10.900863 10.095594 6.992347 5.742500 7.144925 4.863700 5.935114 5.647614 1.810714 1.786001 0.000000 C12H17N5O2 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 0 246.16069999999985 AuxInfo=1/0/N:16,18,19,10,11,8,9,13,14,15,12,17,5,4,6,7,3,1,2/E:(4,5)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.2,18.1,19.1/rA:36O1O1NNN2NNCCCCC3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s8;s9s10;s3s4s5;s4;s5s6s13;s1s7s13;s4;s2s6s7;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s16;s16;s16;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8075466 0.2195076 0.1757500 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= 11026 NPrTT= 56395 LenC2= 9760 LenP2D= 31560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.21D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -890.188922507789 -890.259920203423 -0.070997695633 -890.398871462535 -0.138951259112 -889.520564930918 0.878306531617 -890.529149399551 -1.008584468633 -890.571438298123 -0.042288898572 -890.589712648887 -0.018274350763 -890.590749004145 -0.001036355258 -890.590876776241 -0.000127772096 -890.590882423111 -0.000005646870 -890.591090250075 -0.000207826964 -890.591089518762 0.000000731313 -890.591090823118 -0.000001304356 -890.591090974815 -0.000000151696 -890.591091058115 -0.000000083300 -890.591091064253 -0.000000006139 -890.591091064508 -0.000000000255 -890.591091064614 -0.000000000105 -890.591091064596 0.000000000017 -890.591091065 19 8.864956227543e+02 -5.039029088611e+03 1.780784265798e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238474. 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= 25200 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= 1.08D-14 1.00D-09 XBig12= 4.79D+02 1.34D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 2.40D+02 2.50D+00. 108 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 6.51D-01 6.93D-02. 108 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 2.60D-04 1.68D-03. 75 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 3.89D-08 2.34D-05. 10 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 4.48D-12 3.18D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 7.75D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 519 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.105 3.562 180.391 -1.417 -0.378 98.300 422.566 19.669 383.300 -6.794 0.403 161.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2717.700S Sat Jan 6 15:29:19 2018 -18.73162 -18.73148 -14.06552 -14.05585 -14.04558 -14.03917 -13.99474 -10.02813 -10.00637 -10.00554 -9.97407 -9.95425 -9.94054 -9.93851 -9.93849 -9.92386 -9.92083 -9.91658 -9.91203 -0.97358 -0.95600 -0.93626 -0.89003 -0.87499 -0.84524 -0.82053 -0.74652 -0.70630 -0.68648 -0.66395 -0.65618 -0.63772 -0.60240 -0.58112 -0.56206 -0.54884 -0.52254 -0.51415 -0.48148 -0.46866 -0.46487 -0.44964 -0.44145 -0.41956 -0.41099 -0.40103 -0.39550 -0.39486 -0.38475 -0.38218 -0.37796 -0.36955 -0.36266 -0.35857 -0.35405 -0.34343 -0.33575 -0.33154 -0.33121 -0.32810 -0.32456 -0.30717 -0.28164 -0.25011 -0.23873 -0.22584 -0.21963 -0.21101 -0.20169 -0.16814 -0.05272 -0.01533 0.00548 0.05482 0.05975 0.06702 0.07471 0.08073 0.08672 0.09193 0.09535 0.10188 0.10807 0.11017 0.11561 0.12309 0.13482 0.13640 0.14533 0.15160 0.15567 0.16242 0.17014 0.17288 0.17840 0.18548 0.18748 0.18835 0.19323 0.19994 0.20065 0.20630 0.21389 0.21711 0.21902 0.22985 0.24077 0.24749 0.25217 0.25986 0.26429 0.26657 0.27296 0.27608 0.28659 0.28795 0.29690 0.29948 0.31026 0.31705 0.32962 0.33529 0.33852 0.34663 0.35450 0.36077 0.37649 0.38227 0.38429 0.39593 0.40082 0.40367 0.41085 0.41671 0.42920 0.43704 0.44814 0.45721 0.46074 0.47862 0.48332 0.48852 0.50490 0.51243 0.52880 0.54310 0.55022 0.56711 0.60561 0.61951 0.63355 0.65318 0.67716 0.69523 0.70292 0.72058 0.75274 0.76868 0.78450 0.79853 0.81382 0.82610 0.83407 0.85278 0.86727 0.88339 0.88442 0.89435 0.89811 0.90795 0.93422 0.94552 0.95435 0.97084 0.97614 1.01162 1.02757 1.03598 1.05244 1.05472 1.07129 1.07569 1.08082 1.09441 1.10932 1.12048 1.12997 1.14740 1.16224 1.17291 1.18493 1.19054 1.23767 1.25261 1.28415 1.29813 1.30685 1.37380 1.43605 1.45688 1.47073 1.52683 1.55824 1.68870 1.72910 22.33324 22.40955 22.47834 22.49002 22.54318 22.55986 22.56459 22.57370 22.60451 22.61300 22.64508 22.71971 31.48062 31.49937 31.51374 31.53765 31.59083 41.56353 41.57798 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 N N 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 -0.305203 -0.278474 -0.150352 -0.223562 -0.117025 -0.164312 -0.219393 -0.358197 -0.359280 -0.453718 -0.458479 0.212108 0.140617 0.101851 0.156565 -0.648943 0.200359 -0.617982 -0.603606 0.232868 0.248377 0.225007 0.231867 0.232466 0.225519 0.234326 0.227729 0.232159 0.306844 0.233152 0.270975 0.242612 0.242493 0.267978 0.245938 0.246713 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N N N C C C C C C C C C C C C -0.305203 -0.278474 -0.150352 -0.223562 -0.117025 -0.164312 -0.219393 0.123049 0.097595 0.004268 0.003576 0.212108 0.140617 0.101851 0.156565 0.123212 0.200359 0.138098 0.157023 0.00000 3.03490994e+00 -6.45522401e-02 -5.58603693e-03 2.60105223e+02 3.56209471e+00 1.80390920e+02 -1.41679032e+00 -3.78081524e-01 9.82998164e+01 -9.4888 -3.9789 0.0009 0.0011 0.0011 3.3633 39.4475 55.8921 81.9462 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 39.3523 55.8766 81.9422 87.6504 101.0477 111.4009 117.1261 121.3927 127.3649 165.4865 182.8446 221.6163 237.7023 245.8499 253.0526 271.0161 289.3386 320.5147 326.6409 362.8972 378.6433 389.8257 437.0627 464.3909 513.3146 570.4422 580.7050 639.8212 668.7411 694.4102 701.3132 717.4502 729.6603 746.8532 779.4067 854.4757 866.5876 908.0956 914.2474 928.6776 957.7324 974.1368 999.0215 1033.6302 1051.0387 1071.1654 1119.1667 1125.0063 1129.1358 1131.9650 1136.7511 1163.2984 1171.0949 1187.5493 1201.3134 1221.5150 1227.6386 1233.0478 1240.2726 1265.5566 1300.0448 1304.5724 1313.2881 1321.2632 1343.1180 1350.9387 1391.6526 1410.6506 1426.3736 1456.3500 1468.3733 1470.2283 1473.6199 1474.0428 1478.1956 1479.1797 1481.6880 1490.7069 1496.5764 1499.5359 1504.3856 1546.7090 1592.1820 1623.1213 1647.9307 2973.1722 2981.2489 2988.8659 3004.8027 3008.7629 3010.7034 3013.5083 3031.8760 3067.6802 3080.8583 3082.9426 3092.8828 3094.8201 3099.4659 3102.0495 3135.0663 3136.1131 3.4608 3.0241 3.6284 3.2223 1.0816 4.0501 1.2971 2.5031 2.5564 1.3914 2.4460 4.7654 3.2251 2.2152 4.4353 3.2324 3.2152 3.9795 4.6956 4.0093 7.6803 9.1804 7.7398 7.4409 5.9329 1.8834 6.4053 10.6044 5.9219 11.1017 11.4648 5.7000 10.8883 2.9543 4.9791 1.6732 1.8961 4.1448 2.3314 1.4427 5.2078 1.7586 3.1166 2.4766 3.1261 1.7326 1.6902 1.2977 1.3017 1.2989 2.8182 1.5807 1.5209 3.0891 2.9436 1.7853 2.2242 2.3324 1.3849 6.4755 5.7978 1.3555 1.2501 2.2480 1.5070 2.5227 2.5931 1.2922 1.2556 1.9573 1.0947 1.3148 1.0451 1.0931 1.0686 1.0431 1.1403 1.0939 1.1049 1.8242 1.1380 6.7114 7.6637 11.0300 9.7129 1.0548 1.0662 1.0379 1.0335 1.0328 1.0694 1.0630 1.1000 1.0971 1.1011 1.1016 1.1023 1.1055 1.1021 1.1023 1.1022 1.1011 0.0032 0.0056 0.0144 0.0146 0.0065 0.0296 0.0105 0.0217 0.0244 0.0225 0.0482 0.1379 0.1074 0.0789 0.1673 0.1399 0.1586 0.2409 0.2952 0.3111 0.6488 0.8220 0.8711 0.9455 0.9211 0.3611 1.2726 2.5577 1.5604 3.1541 3.3223 1.7286 3.4155 0.9709 1.7821 0.7198 0.8390 2.0138 1.1482 0.7331 2.8145 0.9832 1.8327 1.5590 2.0347 1.1713 1.2473 0.9677 0.9778 0.9806 2.1456 1.2603 1.2289 2.5667 2.5029 1.5695 1.9749 2.0894 1.2552 6.1107 5.7733 1.3592 1.2703 2.3122 1.6018 2.7126 2.9589 1.5150 1.5052 2.4459 1.3906 1.6745 1.3372 1.3994 1.3758 1.3447 1.4750 1.4322 1.4580 2.4167 1.5175 9.4598 11.4465 17.1210 15.5409 5.4936 5.5830 5.4627 5.4978 5.5085 5.7110 5.6875 5.9578 6.0830 6.1578 6.1688 6.2127 6.2385 6.2378 6.2498 6.3825 6.3803 0.5726 0.3662 1.1589 0.3180 0.4013 0.3123 1.6633 1.5780 11.9867 0.4679 10.6568 4.5372 13.1624 2.2870 0.3682 2.3040 0.1616 2.5137 6.8078 10.0098 1.5298 25.3708 3.5647 12.9135 22.9969 2.2682 1.6470 5.5866 3.0414 1.2027 5.3117 7.5882 20.5324 2.1565 2.6937 5.9570 2.5981 15.2212 14.6208 5.5049 47.9805 6.2544 62.4930 57.2804 10.2657 4.7583 1.1427 0.2914 0.2808 0.2057 7.2037 2.5408 23.0736 36.3552 2.8971 25.2603 8.7691 58.9888 5.4810 46.8992 17.8854 8.2110 0.4926 36.3895 25.4924 43.3085 12.5452 3.7636 44.6163 326.2953 13.4454 47.6182 17.1549 41.4077 1.1067 18.0129 17.1638 23.4347 62.7249 187.5003 24.4966 416.8912 622.6947 281.1419 490.9797 24.9873 34.9439 88.4562 38.2680 38.8872 26.7673 29.4401 27.3516 20.5694 38.5482 20.8192 19.1819 57.4725 20.6304 3.5735 0.8128 0.5871 8 8 7 7 7 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 0.01 0.00 -0.01 0.01 0.00 0.12 0.00 -0.03 -0.09 0.00 0.00 -0.10 0.01 0.00 -0.10 0.01 0.00 -0.02 0.01 0.00 0.05 0.02 -0.04 -0.12 -0.05 0.02 0.09 0.03 -0.03 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