Gaussian 09 GINC-KIMIK2024 CBGUSER 000118617 EM64L-G09RevD.01 3-Oct-2017 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 334.21769999999975 0 1 AuxInfo=1/0/N:9,7,26,25,13,8,24,23,22,11,21,17,16,20,15,12,10,14,19,18,6,5,2,4,3,1/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:47OOO1O1ONCCCC3CC3CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;;s1s8;s10;s9;s6s10;s1s14;;s16;s3s10s16;s4s12s17;s2s12;s15s20;s5s13;s16;s17;s23;s24s25;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s21;s22;s22;s23;s24;s6;s6;s25;s26;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7909.inp" -scrdir="/scratch/" chk=000118617.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 000118617 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 11 15 20 46 18 19 22 47 14 42 43 8 9 27 28 11 29 30 13 31 32 12 14 18 33 34 19 20 22 35 36 15 21 17 18 23 19 24 21 37 38 39 25 40 26 41 26 44 45 1.4685 1.3662 1.3634 0.992 1.2257 1.2154 1.444 0.9745 1.3901 1.0097 1.0243 1.5324 1.5349 1.1083 1.1082 1.5258 1.1092 1.1099 1.5309 1.1079 1.108 1.4334 1.3992 1.482 1.1029 1.1027 1.4805 1.3916 1.5294 1.1093 1.1092 1.4659 1.3706 1.402 1.4912 1.4023 1.5001 1.4004 1.428 1.0837 1.1038 1.1039 1.3982 1.0941 1.3987 1.0947 1.3981 1.0896 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 20 22 14 14 42 8 8 8 9 9 27 7 7 7 11 11 29 7 7 7 13 13 31 12 12 14 1 1 1 8 8 33 10 10 19 9 9 9 22 22 35 6 6 10 1 1 14 17 17 18 16 16 19 3 3 10 4 4 12 2 2 12 15 15 20 5 5 5 13 13 38 16 16 25 17 17 26 23 23 26 24 24 25 1 2 5 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 46 47 42 43 43 9 27 28 27 28 28 11 29 30 29 30 30 13 31 32 31 32 32 14 18 18 8 33 34 33 34 34 19 20 20 22 35 36 35 36 36 10 15 15 14 21 21 18 23 23 19 24 24 10 16 16 12 17 17 12 21 21 20 37 37 13 38 39 38 39 39 25 40 40 26 41 41 26 44 44 25 45 45 118.3579 112.3547 110.1954 117.8692 117.9658 115.5172 111.1027 110.1286 110.1388 109.6857 109.714 105.9407 110.7782 110.6565 110.6597 109.7419 109.6001 105.2609 111.0426 109.8796 109.8539 110.0024 110.0075 105.9286 120.4548 119.7054 119.8337 102.3791 108.3199 108.2928 113.0731 113.1973 111.0165 122.027 118.8971 119.0757 111.4135 111.0405 111.0393 109.0702 109.0969 104.9582 124.1333 117.5336 118.1776 111.7948 126.3006 121.8979 121.2469 119.8755 118.8775 121.2468 119.9022 118.8509 121.8039 119.6575 118.5363 122.6161 120.2048 117.1791 117.3616 120.1212 122.5154 117.9789 122.6645 119.3566 104.0021 108.8827 108.8076 112.4753 112.4811 109.9292 120.0527 119.1686 120.7788 120.072 119.0985 120.8294 120.033 119.8657 120.1012 120.0646 119.8411 120.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 15 15 15 11 11 46 46 47 47 47 42 42 43 43 9 9 9 27 27 27 28 28 28 8 8 8 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 14 14 18 18 12 12 18 18 12 12 14 14 10 10 20 20 10 10 19 19 9 9 9 35 35 35 36 36 36 6 6 10 10 1 1 14 14 18 18 23 23 17 17 23 23 17 17 18 18 16 16 24 24 16 16 19 19 2 2 12 12 16 16 40 40 17 17 41 41 23 23 44 44 1 1 1 1 1 2 2 5 5 5 6 6 6 6 7 7 7 7 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 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 11 11 11 15 15 20 20 22 22 22 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 15 15 15 15 21 21 21 21 17 17 17 17 18 18 18 18 23 23 23 23 19 19 19 19 24 24 24 24 21 21 21 21 25 25 25 25 26 26 26 26 26 26 26 26 8 33 34 14 21 12 21 13 38 39 10 15 10 15 11 29 30 11 29 30 11 29 30 13 31 32 13 31 32 13 31 32 1 33 34 1 33 34 1 33 34 22 35 36 22 35 36 22 35 36 19 20 19 20 6 15 6 15 3 16 3 16 4 17 4 17 2 21 2 21 5 38 39 5 38 39 5 38 39 1 21 1 21 20 37 20 37 19 24 19 24 3 10 3 10 25 40 25 40 4 12 4 12 26 41 26 41 15 37 15 37 26 44 26 44 25 45 25 45 24 45 24 45 -179.1983 -59.5069 60.9804 179.9778 -0.954 -179.7268 0.7468 -179.3215 -59.2093 60.5962 -162.7955 21.8296 -16.4409 168.1842 -179.8408 58.2113 -58.0704 -58.1045 179.9475 63.6659 58.3804 -63.5675 -179.8492 -179.8567 -57.9299 58.2275 58.1491 -179.9241 -63.7668 -57.8304 64.0964 -179.7463 179.4136 63.1002 -64.2483 -58.1045 -174.4179 58.2337 57.0236 -59.2898 173.3617 -179.8402 58.3649 -58.0119 58.3046 -63.4903 -179.8671 -58.0139 -179.8088 63.8144 178.2734 -1.578 -2.6321 177.5166 -172.1432 3.204 8.7634 -175.8894 -176.6062 2.8348 2.494 -178.065 -179.1357 0.9343 0.7154 -179.2146 179.7035 -0.7824 -0.1523 179.3618 -179.5168 62.8297 -61.9498 -56.5868 -174.2403 60.9802 57.5361 -60.1174 175.1031 -7.8945 172.99 176.448 -2.6675 -178.5636 1.445 0.4173 -179.5741 -0.2628 179.8081 179.8957 -0.0333 178.0355 -1.4178 -2.1215 178.4252 0.0378 -179.968 -179.8073 0.1868 -179.3894 0.5424 0.5404 -179.5278 0.0013 179.997 -179.9295 0.0663 -179.1644 0.8273 1.3345 -178.6738 -0.0102 179.9744 179.9958 -0.0196 0.0264 -179.9725 -179.9693 0.0318 -0.022 179.977 179.9935 -0.0076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 282 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 47 47 47 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= 19701 NPrTT= 101185 LenC2= 14293 LenP2D= 44155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 1.31D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00309 0.00355 0.00375 0.00413 0.00769 0.00863 0.01108 0.01212 0.01282 0.01437 0.01518 0.01591 0.01645 0.01689 0.01773 0.01824 0.01846 0.01915 0.02006 0.02034 0.02084 0.02088 0.02093 0.02104 0.02109 0.02110 0.02117 0.02172 0.02200 0.03491 0.03512 0.03531 0.03643 0.04461 0.04800 0.04815 0.04821 0.04874 0.05322 0.05418 0.05688 0.05931 0.05955 0.08190 0.08297 0.08321 0.08386 0.10986 0.11091 0.12085 0.12173 0.12190 0.12212 0.13492 0.13512 0.14509 0.15838 0.15959 0.16000 0.16000 0.16000 0.16005 0.16016 0.16347 0.21871 0.21892 0.21906 0.21928 0.22000 0.22026 0.22573 0.22964 0.23491 0.24087 0.24532 0.24920 0.24963 0.25000 0.25000 0.25000 0.25000 0.25302 0.26334 0.28760 0.29034 0.29264 0.29493 0.29649 0.30499 0.31066 0.32115 0.32617 0.32677 0.32684 0.32685 0.32774 0.32783 0.32797 0.32815 0.32861 0.33257 0.33290 0.33369 0.33446 0.34276 0.34338 0.34600 0.34833 0.34883 0.35562 0.35939 0.36589 0.37558 0.38631 0.39968 0.41265 0.41616 0.42033 0.43688 0.44948 0.45632 0.45686 0.45882 0.46888 0.47303 0.48458 0.49421 0.50414 0.50838 0.52200 0.52480 0.75738 0.78948 0.94562 RFO step: Lambda=-9.56412474D-07. 1 2 3 0.00183110 0.00000293 0.00000000 0.00000222 0.00000071 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.79405 2.63820 2.64022 1.87528 2.44797 2.40920 2.78344 1.87097 2.59063 1.92385 1.95353 2.92184 2.91996 2.09705 2.09750 2.88920 2.09175 2.09188 2.91880 2.09758 2.09775 2.74663 2.71291 2.78185 2.09708 2.09694 2.81230 2.68191 2.89288 2.09291 2.09264 2.72862 2.63271 2.68561 2.80561 2.68203 2.83652 2.67909 2.69734 2.07102 2.10235 2.10228 2.65885 2.06769 2.66034 2.06827 2.68354 2.07018 2.07034 2.06589 1.92174 1.91229 2.07671 2.02457 2.18191 1.96626 1.91347 1.91554 1.90469 1.90305 1.85761 1.95059 1.91997 1.91841 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0.00012 0.00064 -0.00143 -0.00127 -0.00022 -0.00005 -0.00019 0.00271 -0.00139 0.00150 0.00003 -0.00013 0.00123 0.00107 0.00032 0.00038 0.00016 0.00022 0.00004 -0.00018 0.00020 -0.00002 0.00046 -0.00005 0.00007 -0.00044 0.00001 -0.00028 0.00017 -0.00011 0.00000 -0.00004 0.00023 0.00019 -0.00002 0.00002 0.00026 0.00030 2.79413 2.63865 2.64059 1.87532 2.44854 2.40969 2.78370 1.87130 2.59061 1.92384 1.95360 2.92195 2.92004 2.09704 2.09755 2.88921 2.09173 2.09182 2.91899 2.09760 2.09776 2.74635 2.71331 2.78159 2.09714 2.09699 2.81194 2.68190 2.89300 2.09289 2.09261 2.72844 2.63304 2.68552 2.80539 2.68211 2.83639 2.67916 2.69705 2.07116 2.10244 2.10237 2.65882 2.06770 2.66034 2.06826 2.68361 2.07020 2.07036 2.06615 1.92149 1.91208 2.07622 2.02451 2.18244 1.96629 1.91343 1.91570 1.90461 1.90298 1.85760 1.95048 1.91988 1.91832 1.90265 1.90148 1.86909 1.96355 1.90472 1.90567 1.91512 1.91446 1.85724 2.10821 2.11140 2.06358 1.87613 1.90113 1.90292 1.94143 1.93974 1.90170 2.10506 2.06285 2.11528 1.96874 1.92156 1.92117 1.89144 1.89269 1.86498 2.15340 2.06124 2.06854 1.98426 2.19029 2.10863 2.10686 2.09312 2.08321 2.12449 2.08615 2.07255 2.13202 2.07984 2.07132 2.15459 2.08135 2.04724 2.09814 2.07123 2.11381 2.10433 2.10152 2.07734 1.86350 1.93431 1.93441 1.92160 1.92073 1.88959 2.09745 2.06034 2.12539 2.10051 2.05598 2.12669 2.09367 2.09567 2.09385 2.09548 2.09475 2.09296 3.12983 -1.04789 1.02537 3.12934 -0.01344 3.13835 -0.00309 -3.13689 -1.04404 1.05446 -3.14047 0.00142 -0.00108 3.14081 3.10958 0.99363 -1.06022 -1.04905 3.11819 1.06434 0.98548 -1.13046 3.09887 3.12298 -1.03027 0.99321 0.99343 3.12337 -1.13634 -1.02892 1.10102 3.12450 3.10609 1.02624 -1.09605 -1.05120 -3.13104 1.02985 0.98296 -1.09689 3.06401 3.13154 1.01639 -1.03516 1.00750 -1.10765 3.12398 -1.02686 3.14118 1.08963 -3.13929 0.00189 0.00253 -3.13946 3.13984 -0.00205 -0.00198 3.13931 -3.14139 -0.00239 0.00043 3.13943 -3.14139 -0.00047 0.00062 3.14154 -3.14104 0.00040 0.00014 3.14159 -3.13980 1.04237 -1.03917 -1.00761 -3.10862 1.09302 1.01081 -1.09020 3.11144 -0.00151 3.14121 3.14037 -0.00010 -3.13794 0.00251 0.00239 -3.14035 0.00192 -3.13992 -3.13995 0.00140 3.13924 0.00016 -0.00207 -3.14116 -0.00083 3.14105 3.14048 -0.00082 3.13919 -0.00176 -0.00216 3.14008 -0.00083 3.14079 3.14053 -0.00104 3.13889 -0.00158 -0.00256 3.14016 -0.00031 3.14155 3.14099 -0.00034 -0.00031 3.14130 3.14125 -0.00033 0.00088 -3.14072 -3.14098 0.00060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000293 0.000044 0.009676 0.001831 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.459862e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 11 15 20 46 18 19 22 47 14 42 43 8 9 27 28 11 29 30 13 31 32 12 14 18 33 34 19 20 22 35 36 15 21 17 18 23 19 24 21 37 38 39 25 40 26 41 26 44 45 1.4785 1.3961 1.3971 0.9924 1.2954 1.2749 1.4729 0.9901 1.3709 1.0181 1.0338 1.5462 1.5452 1.1097 1.11 1.5289 1.1069 1.107 1.5446 1.11 1.1101 1.4535 1.4356 1.4721 1.1097 1.1097 1.4882 1.4192 1.5308 1.1075 1.1074 1.4439 1.3932 1.4212 1.4847 1.4193 1.501 1.4177 1.4274 1.0959 1.1125 1.1125 1.407 1.0942 1.4078 1.0945 1.4201 1.0955 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 20 22 14 14 42 8 8 8 9 9 27 7 7 7 11 11 29 7 7 7 13 13 31 12 12 14 1 1 1 8 8 33 10 10 19 9 9 9 22 22 35 6 6 10 1 1 14 17 17 18 16 16 19 3 3 10 4 4 12 2 2 12 15 15 20 5 5 5 13 13 38 16 16 25 17 17 26 23 23 26 24 24 25 1 2 5 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 46 47 42 43 43 9 27 28 27 28 28 11 29 30 29 30 30 13 31 32 31 32 32 14 18 18 8 33 34 33 34 34 19 20 20 22 35 36 35 36 36 10 15 15 14 21 21 18 23 23 19 24 24 10 16 16 12 17 17 12 21 21 20 37 37 13 38 39 38 39 39 25 40 40 26 41 41 26 44 44 25 45 45 118.3665 110.1075 109.566 118.9864 115.9991 125.0144 112.6584 109.6338 109.7521 109.1308 109.0368 106.4333 111.7605 110.006 109.9169 109.0048 108.9511 107.0786 112.4929 109.1404 109.1962 109.7197 109.6913 106.4135 120.7956 120.9669 118.2375 107.4778 108.9256 109.0254 111.2424 111.1342 108.9784 120.6091 118.1842 121.2067 112.7987 110.1022 110.0809 108.3697 108.4553 106.8349 123.3907 118.0942 118.5151 113.689 125.4805 120.8305 120.7164 119.9286 119.355 121.721 119.5284 118.7506 122.1531 119.1637 118.6832 123.4589 119.2379 117.3032 120.2179 118.6619 121.1202 120.5543 120.4148 119.0309 106.7409 110.82 110.8273 110.113 110.057 108.2878 120.1709 118.0593 121.7699 120.3471 117.8074 121.8455 119.9608 120.0727 119.9665 120.0642 120.0197 119.9161 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 15 15 15 11 11 46 46 47 47 47 42 42 43 43 9 9 9 27 27 27 28 28 28 8 8 8 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 14 14 18 18 12 12 18 18 12 12 14 14 10 10 20 20 10 10 19 19 9 9 9 35 35 35 36 36 36 6 6 10 10 1 1 14 14 18 18 23 23 17 17 23 23 17 17 18 18 16 16 24 24 16 16 19 19 2 2 12 12 16 16 40 40 17 17 41 41 23 23 44 1 1 1 1 1 2 2 5 5 5 6 6 6 6 7 7 7 7 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 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 11 11 11 15 15 20 20 22 22 22 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 15 15 15 15 21 21 21 21 17 17 17 17 18 18 18 18 23 23 23 23 19 19 19 19 24 24 24 24 21 21 21 21 25 25 25 25 26 26 26 26 26 26 26 8 33 34 14 21 12 21 13 38 39 10 15 10 15 11 29 30 11 29 30 11 29 30 13 31 32 13 31 32 13 31 32 1 33 34 1 33 34 1 33 34 22 35 36 22 35 36 22 35 36 19 20 19 20 6 15 6 15 3 16 3 16 4 17 4 17 2 21 2 21 5 38 39 5 38 39 5 38 39 1 21 1 21 20 37 20 37 19 24 19 24 3 10 3 10 25 40 25 40 4 12 4 12 26 41 26 41 15 37 15 37 26 44 26 44 25 45 25 45 24 45 24 179.3618 -60.0062 58.803 179.2424 -0.8398 179.8092 -0.1605 -179.7205 -59.8158 60.4385 -179.8948 0.1284 0.0868 180.11 178.2598 57.0291 -60.6388 -60.0056 178.7637 61.0958 56.5612 -64.6695 177.6626 178.9881 -58.9873 56.9603 56.9689 178.9935 -65.0589 -58.9087 63.1158 179.0634 178.0525 58.8941 -62.73 -60.1385 -179.2969 59.079 56.3924 -62.766 175.6099 179.4432 58.2537 -59.2728 57.7475 -63.442 179.0315 -58.8099 180.0006 62.4741 -179.9396 0.0479 0.0294 -179.983 179.9558 -0.0675 -0.0141 179.9626 -179.9875 0.0352 -0.0177 180.005 -179.9539 0.0108 0.0589 180.0236 -179.9086 0.0604 0.0789 180.0479 -179.8387 59.802 -59.5021 -57.6696 -178.0289 62.667 57.9587 -62.4006 178.2953 -0.1217 179.9562 179.9003 -0.0217 -179.7824 0.1222 0.1299 -179.9655 0.1919 -179.8315 -179.8935 0.0831 179.876 -0.146 -0.039 -180.0611 -0.0494 179.9761 179.8663 -0.1082 179.8437 -0.1226 -0.1331 179.9007 -0.0497 179.9645 179.9276 -0.0582 179.8187 -0.0872 -0.1507 179.9434 -0.018 180.0135 179.9555 -0.013 -0.0176 179.9854 179.9676 -0.0293 0.0517 -179.9513 -179.9798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.21769999999975 AuxInfo=1/0/N:9,7,26,25,13,8,24,23,22,11,21,17,16,20,15,12,10,14,19,18,6,5,2,4,3,1/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:47OOO1O1ONCCCC3CC3CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;;s1s8;s10;s9;s6s10;s1s14;;s16;s3s10s16;s4s12s17;s2s12;s15s20;s5s13;s16;s17;s23;s24s25;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s21;s22;s22;s23;s24;s6;s6;s25;s26;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.854065 0.000000 5.021964 5.980438 0.000000 6.392776 2.449771 5.393521 0.000000 8.533537 12.228074 13.268115 14.415082 0.000000 2.621690 5.560144 2.646832 6.089605 10.648122 0.000000 3.728907 7.520998 8.662510 9.597130 4.869615 6.094957 0.000000 2.333509 6.692650 7.156316 8.549683 6.208940 4.573045 1.532421 0.000000 4.860977 9.002039 9.537547 11.002786 3.732364 6.918690 1.534858 2.529381 0.000000 3.631950 3.664470 2.369240 3.660322 12.164504 2.464375 7.335088 5.963719 8.486714 0.000000 1.468501 5.179857 6.468396 7.121244 7.386170 4.083841 2.517007 1.525802 3.881812 4.885876 0.000000 4.177157 2.353533 3.644166 2.368315 12.520978 3.756460 7.652031 6.446014 8.959259 1.433365 5.135034 0.000000 6.201083 9.957766 11.006300 12.099841 2.343710 8.394317 2.527219 3.888543 1.530902 9.829106 5.044225 10.179248 0.000000 2.345757 4.178040 2.829729 4.825147 10.855200 1.390122 6.074273 4.646705 7.151232 1.399229 3.720503 2.458757 8.532352 0.000000 1.366180 3.647125 4.288809 5.031506 9.777716 2.442428 4.918304 3.636642 6.160499 2.458448 2.434908 2.819419 7.434737 1.465935 0.000000 6.158720 5.065401 2.352574 3.621696 14.686312 4.410120 9.878224 8.477844 10.985674 2.555662 7.440357 2.906078 12.358374 3.837001 5.012841 0.000000 6.484812 4.237031 3.619826 2.358375 14.969260 5.225289 10.104805 8.811355 11.340616 2.928395 7.598239 2.543876 12.625877 4.327375 5.193532 1.402004 0.000000 4.835623 4.874410 1.225680 4.168838 13.318516 2.925565 8.562269 7.117819 9.599017 1.482021 6.196038 2.521160 11.006171 2.493487 3.826008 1.491166 2.521531 0.000000 5.657652 2.738927 4.178649 1.215371 13.959577 5.008351 9.095766 7.919325 10.426096 2.548995 6.581163 1.480541 11.621547 3.824738 4.298888 2.529404 1.500112 2.953675 0.000000 3.701059 1.363356 4.797458 2.818503 11.607254 4.198141 6.779377 5.754957 8.187850 2.432847 4.306168 1.391566 9.286062 2.815257 2.398823 4.297497 3.818719 3.787052 2.476065 0.000000 2.441775 2.419080 5.087900 4.246465 10.188183 3.707525 5.352396 4.348235 6.761954 2.852314 2.881319 2.472238 7.862632 2.480128 1.370638 5.211298 5.016010 4.333411 3.811435 1.428006 0.000000 7.388862 11.400832 11.981320 13.480959 1.444037 9.362060 3.889748 5.057668 2.528301 11.012078 6.369467 11.477618 1.529384 9.668586 8.686051 13.501543 13.868751 12.100652 12.939470 10.662578 9.234630 0.000000 7.326761 6.439281 2.779967 4.784510 15.802806 5.280983 11.053866 9.607207 12.078627 3.830499 8.672476 4.308236 13.495117 4.983330 6.272603 1.402295 2.427069 2.491929 3.811682 5.699680 6.580025 14.570714 0.000000 7.866492 5.105072 4.777620 2.792882 16.322250 6.598959 11.453462 10.186753 12.714710 4.328642 8.939596 3.821602 13.978753 5.727538 6.557538 2.425760 1.400404 3.801594 2.497767 4.970805 6.267720 15.241747 2.798643 0.000000 8.571202 7.037544 4.177417 5.010283 17.086884 6.641610 12.295888 10.879728 13.374311 4.981383 9.865925 5.164013 14.765561 6.235841 7.438680 2.425938 2.800871 3.781195 4.300747 6.524751 7.574545 15.880288 1.398193 2.422925 0.000000 8.806892 6.467718 4.999196 4.190775 17.329106 7.206383 12.477237 11.139960 13.665663 5.181081 9.984291 4.968858 14.988645 6.547279 7.560383 2.800219 2.424990 4.291152 3.788641 6.219810 7.440993 16.191891 2.422085 1.398719 1.398125 0.000000 4.057601 7.397574 9.025927 9.560493 4.977828 6.480408 1.108289 2.178424 2.174888 7.544885 2.752582 7.736386 2.756448 6.349235 5.111992 10.093774 10.225929 8.834760 9.143232 6.771039 5.372297 4.179149 11.311901 11.544395 12.513333 12.618927 0.000000 4.065397 7.407627 8.996600 9.562388 4.972487 6.537455 1.108191 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0.91553 0.92171 0.85394 0.11679 0.22227 0.30852 1.17441 0.81421 0.74663 0.60847 0.77843 0.85898 0.95079 0.06238 0.12561 0.23748 1.17436 0.81395 0.75434 0.54898 0.92532 0.95213 0.74722 0.03988 0.21033 0.21900 1.17435 0.81395 0.75433 0.55145 0.92254 0.95599 0.74730 0.05756 0.19613 0.21552 1.17439 0.81409 0.75600 0.52441 0.93825 0.92450 0.75722 0.07326 0.04395 0.23096 1.17439 0.81409 0.75670 0.52567 0.94935 0.91543 0.75291 0.15228 -0.03219 0.22507 0.51398 0.28502 0.51406 0.28538 0.51090 0.27094 0.51026 0.26760 0.51438 0.28734 0.51431 0.28686 0.51653 0.26230 0.51665 0.26233 0.51080 0.27204 0.51091 0.27216 0.51782 0.22614 0.51982 0.28652 0.51981 0.28670 0.51162 0.20375 0.51064 0.20211 0.49767 0.18653 0.47383 0.16479 0.51870 0.24436 0.51856 0.24424 0.48465 0.16210 0.49862 0.16063 6.7251 -1.3595 0.6495 6.8918 -127.3149 -151.9604 -154.5616 -6.1298 0.2831 -1.8125 17.2973 -7.3481 -9.9493 -6.1298 0.2831 -1.8125 -24.3669 34.4285 24.2658 28.1122 -254.3157 56.1433 -6.5040 11.4865 9.7387 -7.6343 -18447.7304 -1859.4790 -287.1145 -2083.9503 406.6224 22.1358 152.8101 119.5238 189.0191 -4131.1029 -3914.1381 -374.3313 68.8263 1.3779 -43.1885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.21769999999975 AuxInfo=1/0/N:9,7,26,25,13,8,24,23,22,11,21,17,16,20,15,12,10,14,19,18,6,5,2,4,3,1/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:47OOO1O1ONCCCC3CC3CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;;s1s8;s10;s9;s6s10;s1s14;;s16;s3s10s16;s4s12s17;s2s12;s15s20;s5s13;s16;s17;s23;s24s25;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s21;s22;s22;s23;s24;s6;s6;s25;s26;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.908315 0.000000 5.053664 6.144916 0.000000 6.557027 2.644982 5.537393 0.000000 8.746818 12.161037 13.613813 14.587550 0.000000 2.651317 5.624516 2.584866 6.180946 11.033232 0.000000 3.818630 7.439557 8.819739 9.718306 4.978635 6.289878 0.000000 2.425176 6.705182 7.321602 8.742097 6.337896 4.768773 1.546170 0.000000 4.997732 8.959841 9.800442 11.181308 3.815071 7.219226 1.545177 2.572733 0.000000 3.699747 3.752585 2.423809 3.734823 12.425247 2.471153 7.459555 6.124263 8.696993 0.000000 1.478546 5.176726 6.507954 7.264693 7.523784 4.128319 2.545766 1.528899 3.928311 4.941159 0.000000 4.261293 2.441730 3.735514 2.435613 12.697701 3.786384 7.732766 6.581489 9.109871 1.453455 5.196251 0.000000 6.344704 9.859699 11.259459 12.229909 2.410808 8.689233 2.568919 3.950491 1.544562 10.016199 5.114636 10.296275 0.000000 2.377760 4.255552 2.845681 4.944442 11.120905 1.370900 6.193482 4.787757 7.352871 1.435611 3.749206 2.511989 8.721289 0.000000 1.396075 3.708899 4.288195 5.168555 9.977376 2.414259 5.001415 3.739485 6.297327 2.474888 2.469116 2.869132 7.566587 1.443924 0.000000 6.205484 5.217096 2.399321 3.692012 14.949642 4.374256 9.994053 8.627394 11.196479 2.543476 7.483548 2.933083 12.543511 3.846128 5.018362 0.000000 6.551675 4.391147 3.689517 2.397459 15.178556 5.213870 10.200712 8.955487 11.518858 2.917966 7.655164 2.552867 12.769614 4.353095 5.221940 1.421162 0.000000 4.872291 4.986447 1.295410 4.242777 13.608240 2.890581 8.688947 7.271239 9.826155 1.472091 6.229177 2.545866 11.212553 2.495556 3.813531 1.484665 2.525749 0.000000 5.749122 2.894197 4.263811 1.274893 14.130484 5.026096 9.181486 8.062707 10.579888 2.555392 6.657033 1.488204 11.737062 3.873051 4.357329 2.552639 1.501023 2.968728 0.000000 3.765321 1.397143 4.888104 2.930285 11.685852 4.228485 6.791063 5.830563 8.251208 2.464791 4.338967 1.419208 9.314322 2.858813 2.449511 4.351877 3.869181 3.823293 2.533286 0.000000 2.479471 2.429491 5.106860 4.356315 10.293808 3.694176 5.374008 4.410163 6.825212 2.844017 2.912000 2.479007 7.910512 2.467340 1.393171 5.213930 5.030914 4.315734 3.846725 1.427369 0.000000 7.559262 11.334489 12.309871 13.654777 1.472931 9.725008 3.937750 5.134253 2.561564 11.258467 6.449065 11.644464 1.530845 9.911471 8.851586 13.756324 14.073393 12.378580 13.105084 10.728156 9.310594 0.000000 7.379171 6.610934 2.813671 4.856386 16.112375 5.249169 11.195387 9.775082 12.324425 3.837684 8.725391 4.352326 13.718539 5.002121 6.285778 1.419270 2.459001 2.506886 3.847281 5.770991 6.596622 14.872288 0.000000 7.954022 5.284169 4.851824 2.808677 16.535446 6.601720 11.562649 10.347685 12.904429 4.335673 9.018753 3.846105 14.130062 5.770778 6.608886 2.452676 1.417713 3.818909 2.511996 5.041547 6.308921 15.453884 2.827995 0.000000 8.638249 7.225646 4.220412 5.065959 17.384752 6.621806 12.437680 11.053863 13.617149 4.993186 9.932453 5.208714 14.981525 6.266109 7.468052 2.449734 2.835488 3.801153 4.336181 6.604941 7.606058 16.173297 1.407000 2.449796 0.000000 8.890296 6.654201 5.064780 4.216304 17.582729 7.203507 12.604868 11.312133 13.883935 5.193251 10.062739 5.004076 15.171987 6.589051 7.606350 2.829492 2.451231 4.314071 3.812264 6.297468 7.481999 16.444445 2.447838 1.407791 1.420068 0.000000 4.127049 7.304864 9.106793 9.652835 5.075598 6.641312 1.109713 2.185212 2.177829 7.620789 2.793609 7.780742 2.784494 6.428700 5.177545 10.147572 10.271502 8.895670 9.192103 6.764800 5.389917 4.217594 11.382986 11.604550 12.587493 12.688312 0.000000 4.132823 7.238668 9.143966 9.611830 5.085296 6.681378 1.109950 2.186915 2.176784 7.624498 2.768271 7.759499 2.798492 6.442404 5.168790 10.158041 10.263061 8.914375 9.167163 6.721681 5.347559 4.220539 11.404079 11.591902 12.601849 12.687167 1.777740 0.000000 2.656933 7.122885 7.214310 9.026807 6.540840 4.666816 2.187907 1.106907 2.802111 6.223841 2.159860 6.803414 4.249455 4.856610 3.981224 8.660401 9.081123 7.271166 8.279847 6.171707 4.794673 5.257886 9.744423 10.480728 11.050006 11.382889 3.102835 2.556024 0.000000 2.625054 7.144801 7.156222 9.029826 6.552917 4.602341 2.186812 1.106974 2.829153 6.192961 2.159214 6.792508 4.256175 4.816799 3.961946 8.624277 9.059795 7.228160 8.271227 6.177811 4.801546 5.282616 9.700240 10.462559 11.011314 11.356006 2.529092 3.103169 1.780546 0.000000 5.118986 9.268013 9.732464 11.400998 4.132529 7.164687 2.178159 2.804913 1.109990 8.771992 4.211961 9.271132 2.185115 7.404449 6.445798 11.228053 11.619067 9.833924 10.745205 8.491340 7.075677 2.796633 12.308551 13.012839 13.621106 13.945525 3.092401 2.522630 2.577726 3.171377 0.000000 5.099845 9.317580 9.677310 11.429260 4.138798 7.106604 2.178952 2.789787 1.110083 8.754497 4.220663 9.278978 2.184818 7.376563 6.440810 11.203055 11.614283 9.800011 10.757214 8.519278 7.101273 2.804532 12.271605 13.012550 13.591527 13.932946 2.538054 3.092349 3.102567 2.591036 1.777838 0.000000 2.117058 4.913893 6.857862 7.115109 7.629778 4.619137 2.805022 2.190543 4.255739 5.131536 1.109727 5.208077 5.264765 4.082667 2.753278 7.640122 7.695503 6.471109 6.612695 4.231261 2.870470 6.666584 8.921621 9.018030 10.073584 10.116212 2.594603 3.110641 3.095260 2.533990 4.783290 4.461314 0.000000 2.118279 4.880994 6.870614 7.095262 7.651278 4.634711 2.834139 2.189122 4.256283 5.130614 1.109653 5.195581 5.290012 4.086900 2.746339 7.641689 7.688852 6.476377 6.599060 4.207684 2.844748 6.671144 8.927367 9.009424 10.076163 10.112285 3.198650 2.600276 2.508967 3.092814 4.417742 4.790431 1.806589 0.000000 6.551976 9.716761 11.530203 12.154905 2.611060 8.991759 2.808800 4.255928 2.188182 10.152646 5.240528 10.327650 1.107518 8.913446 7.690666 12.687929 12.831527 11.402061 11.736711 9.273658 7.902759 2.153766 13.903424 14.165698 15.131713 15.252960 3.113700 2.581386 4.468097 4.803153 2.547657 3.103983 5.440840 5.181239 0.000000 6.542549 9.775126 11.487297 12.191274 2.614752 8.948746 2.816440 4.250302 2.187804 10.143893 5.254956 10.342921 1.107377 8.895725 7.693366 12.671836 12.834713 11.378072 11.756368 9.308776 7.934840 2.154777 13.875910 14.173340 15.110883 15.248519 2.574780 3.149601 4.792215 4.443654 3.103794 2.540459 5.169309 5.511084 1.778559 0.000000 2.764970 2.642925 6.182421 5.010561 9.585307 4.577613 4.799051 4.116867 6.316931 3.939857 2.597193 3.460269 7.249378 3.464043 2.165164 6.280273 6.001146 5.411654 4.713019 2.180990 1.095937 8.707581 7.673529 7.217085 8.647005 8.446882 4.723909 4.654184 4.625407 4.651203 6.651152 6.697838 2.378264 2.335907 7.162766 7.216676 0.000000 7.662245 11.650696 12.250155 13.892554 2.138243 9.679080 4.253502 5.278965 2.816404 11.339606 6.663491 11.812505 2.180014 9.965707 8.989314 13.799272 14.188262 12.395460 13.283966 10.969074 9.547921 1.112514 14.866749 15.580915 16.189905 16.523337 4.436788 4.782031 5.458023 5.191805 3.148845 2.601478 6.829386 7.055247 3.083748 2.510675 9.018564 0.000000 7.665991 11.597690 12.285993 13.856372 2.138308 9.714502 4.245084 5.279345 2.813136 11.343023 6.648043 11.794782 2.179273 9.977136 8.982683 13.809590 14.180939 12.413043 13.262209 10.935057 9.517075 1.112481 14.887964 15.569514 16.204860 16.522947 4.771687 4.420560 5.167076 5.502500 2.589400 3.157417 7.036530 6.793445 2.510399 3.083950 8.971455 1.803338 0.000000 7.404539 7.331270 2.448550 5.811690 16.045364 5.029740 11.208308 9.732257 12.234406 4.145451 8.821086 4.957613 13.679031 5.075990 6.462270 2.161595 3.437033 2.681955 4.712016 6.348107 6.986518 14.752634 1.094175 3.921782 2.190432 3.452001 11.450584 11.484455 9.634515 9.580395 12.167977 12.116423 9.089163 9.100198 13.921028 13.880042 8.081236 14.693423 14.727713 0.000000 8.394181 5.075395 5.805700 2.437289 16.791489 7.329975 11.851275 10.731035 13.252769 4.940199 9.329865 4.149623 14.402938 6.360346 7.010888 3.430841 2.157660 4.681287 2.673013 5.129568 6.498366 15.777350 3.922088 1.094479 3.454316 2.192191 11.838545 11.813412 10.919659 10.910834 13.404935 13.417752 9.256469 9.242697 14.382474 14.403270 7.297574 15.951948 15.928767 5.015575 0.000000 2.239437 6.144307 3.532501 7.008071 10.153637 1.018058 5.539573 3.995889 6.345971 3.377892 3.632073 4.577741 7.846239 2.066032 2.572938 5.391673 6.198647 3.908419 5.907841 4.777463 3.961431 8.814127 6.251154 7.596362 7.630987 8.220622 5.960378 6.009886 3.833141 3.756918 6.259509 6.189375 4.229553 4.248832 8.200540 8.149333 4.666292 8.739197 8.782657 5.979470 8.294193 0.000000 3.685037 6.187002 1.763540 6.325477 11.970040 1.033762 7.290387 5.758285 8.159578 2.627995 5.162033 4.071203 9.650361 2.047071 3.335135 3.912723 4.974884 2.472701 5.091591 4.801275 4.508460 10.634229 4.560260 6.291573 5.962760 6.706912 7.648498 7.695662 5.601150 5.532301 8.063562 7.996565 5.630869 5.648618 9.975519 9.924049 5.467972 10.547427 10.591526 4.187611 7.131578 1.820120 0.000000 9.550473 8.321004 4.875424 6.136406 18.285880 7.391399 13.364986 11.948615 14.497503 5.966681 10.884647 6.277837 15.891414 7.172821 8.433303 3.443203 3.930977 4.678993 5.431605 7.681988 8.645908 17.044122 2.173592 3.440953 1.095494 2.184216 13.537232 13.558200 11.907127 11.863621 14.471869 14.434760 11.051986 11.057050 16.068311 16.040138 9.699045 17.029306 17.051356 2.532106 4.362652 8.380829 6.638910 0.000000 9.951905 7.430040 6.136013 4.868092 18.618420 8.299051 13.639893 12.369538 14.939163 6.262047 11.094903 5.976323 16.208592 7.668363 8.649748 3.925067 3.443611 5.409629 4.684951 7.210871 8.452560 17.497829 3.439040 2.173804 2.183741 1.095576 13.703315 13.698777 12.450238 12.425946 15.009281 15.000360 11.121172 11.115701 16.270434 16.269565 9.382140 17.587548 17.583857 4.360288 2.533456 9.316104 7.795438 2.513659 0.000000 4.835929 0.992356 6.860176 3.604525 11.456823 6.007752 6.882817 6.328129 8.422676 4.437101 4.815294 3.266966 9.209940 4.673489 3.832901 6.134126 5.369701 5.772229 3.877819 1.972325 2.444042 10.710424 7.541012 6.275702 8.200919 7.646508 6.692692 6.609265 6.813737 6.847369 8.782092 8.845537 4.471601 4.430253 9.013786 9.087518 2.220357 11.075594 11.011238 8.215997 6.041448 6.385012 6.689852 9.295611 8.418041 0.000000 9.554914 13.108397 14.339853 15.509821 0.990077 11.755032 5.843731 7.131868 4.567500 13.248939 8.385727 13.576337 3.285817 11.918038 10.820382 15.759049 16.035962 14.393301 15.021260 12.597999 11.195873 2.031387 16.890866 17.404448 18.183404 18.424636 5.982376 5.989337 7.265573 7.283987 4.766349 4.773154 8.526405 8.539492 3.527853 3.528787 10.517431 2.411599 2.415478 16.781735 17.688094 10.844741 12.664821 19.063641 19.469801 12.418908 0.000000 0.6279966 0.0563953 0.0518526 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= 271 271 271 271 271 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 19701 NPrTT= 101185 LenC2= 14162 LenP2D= 43696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 1.24D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 270 270 271 271 271 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1203.57125963443 -1203.63319237803 -0.061932743595 -1203.13341797474 0.499774403289 -1203.85369065704 -0.720272682303 -1203.82289181280 0.030798844246 -1203.94569497143 -0.122803158634 -1204.04421860898 -0.098523637550 -1204.05881935789 -0.014600748910 -1204.06256755711 -0.003748199223 -1204.06303602973 -0.000468472614 -1204.06305243932 -0.000016409589 -1204.06305409342 -0.000001654099 -1204.06289901797 0.000155075450 -1204.06290883249 -0.000009814521 -1204.06290467267 0.000004159816 -1204.06290923082 -0.000004558147 -1204.06290940850 -0.000000177685 -1204.06290941241 -0.000000003903 -1204.06290941267 -0.000000000263 -1204.06290941277 -0.000000000095 -1204.06290941269 0.000000000074 -1204.06290941 21 1.199546051829e+03 -7.094822739709e+03 2.549956386610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 939524096 MDV= 939336363 LenX= 939336363 LenY= 939244718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.64586069e+00 -5.34872402e-01 2.55528435e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007111173 -0.004252548 -0.000010309 0.004211150 0.029890151 -0.006335180 0.017191246 -0.079429065 0.019165560 -0.030792620 0.075046550 -0.016226654 0.010349134 0.018166434 -0.003340514 -0.003130441 0.002120280 0.012020105 0.000436606 -0.003587026 0.000759252 0.002929666 0.005071817 -0.001433319 -0.000116171 0.003999468 -0.000853637 -0.019076208 0.000615939 -0.000038757 -0.001622250 -0.017260905 0.003139981 -0.007571302 -0.007692819 0.002168304 0.001693814 -0.005577294 0.001023034 0.021475613 -0.004034333 -0.005467424 -0.015688555 -0.028732654 0.006285066 0.009589771 -0.003390048 0.001063585 0.007280974 0.006733588 -0.002227445 -0.012192069 0.067632478 -0.017731530 0.016936238 -0.066738758 0.015269748 0.015015568 -0.001230984 -0.000441232 -0.016052230 0.009315196 -0.001123157 0.000163942 0.008104427 -0.001452251 -0.001896465 -0.011998464 0.002943124 -0.007616360 0.009558171 -0.002088567 -0.002945810 -0.011859668 0.002789427 -0.008328245 0.009144112 -0.001944609 0.000363471 -0.000670407 -0.001161635 0.000476095 -0.000092194 0.001377099 -0.000657618 0.003642301 0.000025681 -0.000676228 0.003740840 -0.001032623 -0.000538016 0.000535641 0.001456866 -0.000605540 -0.000033064 -0.001490758 0.003150417 0.003230366 -0.002346663 0.003134362 0.004153924 0.001142123 0.000478168 -0.003234589 0.001729422 0.000439150 -0.003603711 -0.000421668 0.006055126 0.004643208 -0.000713020 -0.006939581 -0.005679695 -0.001908702 -0.007040826 -0.004653829 0.003763710 0.001527183 0.000209288 -0.000056582 0.001929663 0.000369221 -0.000093333 0.012437381 0.002905164 -0.003819560 -0.008207900 0.003615085 -0.004126891 -0.002958514 -0.002705366 0.000637062 -0.003806626 0.000963822 -0.000152655 0.001002591 -0.001200724 0.000260400 0.013081073 -0.005749326 0.001019126 0.079429065 0.014662001 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1204.08907719742 -1204.08917331880 -0.000096121389 -1204.08916660827 0.000006710537 -1204.08917291002 -0.000006301756 -1204.08906205710 0.000110852919 -1204.08906561769 -0.000003560582 -1204.08905153696 0.000014080730 -1204.08906887515 -0.000017338197 -1204.08906964780 -0.000000772650 -1204.08906965177 -0.000000003969 -1204.08906965223 -0.000000000459 -1204.08906965225 -0.000000000022 -1204.08906965229 -0.000000000038 -1204.08906965 13 1.198298016350e+03 -7.041102089095e+03 2.523687534706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 939524096 MDV= 939336363 LenX= 939336363 LenY= 939244718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821227 -18.801061 -18.762210 -18.746448 -18.730934 -14.010438 -9.989700 -9.985504 -9.981986 -9.978150 -9.974723 -9.970553 -9.949636 -9.931830 -9.926014 -9.923317 -9.918492 -9.917913 -9.916633 -9.914381 -9.912900 -9.912607 -9.908807 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3.044437 3.194219 3.007631 2.777111 2.894004 2.955076 2.931998 3.159744 2.928793 3.448439 4.540509 5.196661 5.040253 5.241666 5.363503 57.415959 57.407721 57.411209 57.411140 57.409857 57.408310 57.407444 57.402800 57.411145 57.396649 57.413571 57.383386 57.373093 57.398471 57.399436 57.401335 57.393784 57.394299 57.386948 57.377011 80.071670 105.852180 105.845458 105.841875 105.844974 105.840635 1.198298016350D+03 PT5993.500S Tue Oct 3 12:01:27 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.266417 -0.365912 -0.245411 -0.144202 -0.443359 -0.610136 -0.378600 -0.408382 -0.383744 0.274854 -0.322984 0.106026 -0.366480 -0.052854 0.286354 0.244162 0.259521 -0.131186 -0.177706 0.175270 -0.621667 -0.357389 -0.385507 -0.389127 -0.237034 -0.233711 0.200998 0.200561 0.218158 0.222134 0.198278 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13230 0.85938 0.94065 0.90999 0.96612 1.17328 1.29689 0.16908 0.37375 0.46181 1.13236 0.85932 0.95746 0.89899 1.14553 1.00684 1.28715 0.32567 0.24939 0.50170 1.13249 0.85924 0.96385 0.88642 1.31962 1.04435 1.01311 0.45362 0.24238 0.39256 1.13255 0.85912 0.97772 0.86654 1.33114 1.06498 0.96261 0.40824 0.23139 0.34915 1.13237 0.85948 0.94605 0.91769 0.95875 1.13216 1.33992 0.20272 0.43437 0.52786 1.15909 0.83126 0.82153 0.76942 1.02576 0.97792 1.13870 0.22189 0.20539 0.49680 1.17430 0.81425 0.72335 0.62046 0.85325 0.88306 0.91835 0.05006 0.14024 0.18518 1.17427 0.81417 0.72309 0.63050 0.85097 0.88639 0.93280 0.05076 0.13899 0.21096 1.17430 0.81425 0.72268 0.62373 0.85508 0.88302 0.91625 0.05710 0.14429 0.18252 1.17423 0.81381 0.73749 0.49601 0.89118 0.90089 0.84195 -0.08930 -0.23698 0.24519 1.17443 0.81410 0.74648 0.63262 0.76264 0.85428 0.96085 0.03985 0.11954 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0.56193 0.91305 0.95910 0.73841 0.05871 0.19394 0.21636 1.17442 0.81412 0.75598 0.53736 0.93412 0.91830 0.74894 0.07663 0.03681 0.23643 1.17443 0.81411 0.75659 0.53827 0.94457 0.90921 0.74588 0.14497 -0.03074 0.23287 0.51303 0.28998 0.51298 0.29237 0.51159 0.27064 0.51130 0.27075 0.51319 0.29335 0.51318 0.29334 0.51390 0.27035 0.51414 0.27172 0.51152 0.27410 0.51159 0.27355 0.51384 0.24006 0.51566 0.29586 0.51567 0.29595 0.51046 0.20076 0.50945 0.19937 0.48832 0.17987 0.45861 0.15432 0.51568 0.25015 0.51560 0.25003 0.48645 0.16084 0.49032 0.16619 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.283247 -0.364416 -0.307640 -0.183449 -0.451372 -0.647767 -0.362505 -0.412900 -0.373233 0.225528 -0.302205 0.232163 -0.363389 0.037271 0.233642 0.268545 0.252452 -0.126991 -0.218494 0.130052 -0.572684 -0.339347 -0.381701 -0.384993 -0.233109 -0.230168 0.196986 0.194648 0.217774 0.217945 0.193455 0.193484 0.215755 0.214135 0.214384 0.214861 0.246097 0.188471 0.188383 0.288782 0.291184 0.331804 0.387072 0.234165 0.234372 0.352713 0.343492 0.00000 2.82485624e+00 -7.71379885e-01 1.97531934e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1801 -1.9607 0.5021 7.4599 -125.0321 -156.8437 -155.9178 -5.4179 2.2936 0.6258 20.8991 -10.9125 -9.9866 -5.4179 2.2936 0.6258 -8.9998 21.3185 21.5891 31.6066 -252.0882 76.4156 -3.7903 10.5719 9.3974 -3.2265 -18619.8701 -1963.9255 -275.6510 -2098.7270 677.5267 -13.5396 166.2764 136.1276 182.1679 -4380.9213 -4065.9295 -386.4173 113.8827 5.3366 -62.1813 0 -1204.0890697 7.255E-9 7.43E-5 15.5379585,-8.1131784,-7.4247802,-4.0280718,1.7052456,0.4652711 C01 [X(C20H21N1O5)] 2.8248562 -0.7713799 0.1975319 @ 0.000099212 -0.000058300 -0.000045992 -0.000076487 0.000115552 -0.000065841 0.000067692 -0.000278503 0.000057032 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0.000006228 -0.000017589 -0.000001638 0.000002527 -0.000013398 0.000002394 0.000008716 0.000011736 0.000021470 -0.000000683 -0.000012909 0.000020900 -0.000019877 -0.000001877 -0.000024586 0.000011087 0.000020173 -0.000041601 0.000001584 0.000011723 0.000017867 -0.000031258 -0.000027585 -0.000036114 0.000015618 -0.000011968 -0.000024513 0.000012491 0.000013878 0.000002890 0.000019866 0.000013381 -0.000000980 -0.000000704 0.000000397 0.000043737 -0.000028150 -0.000024022 0.000001839 0.000083365 0.000004893 -0.000000403 -0.000003094 0.000004911 0.000001569 -0.000000301 0.000029889 0.000017934 -0.000015924 0.000133556 -0.000059909 0.000020586 334.21769999999975 AuxInfo=1/0/N:9,7,26,25,13,8,24,23,22,11,21,17,16,20,15,12,10,14,19,18,6,5,2,4,3,1/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:47OOO1O1ONCCCC3CC3CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;;s1s8;s10;s9;s6s10;s1s14;;s16;s3s10s16;s4s12s17;s2s12;s15s20;s5s13;s16;s17;s23;s24s25;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s21;s22;s22;s23;s24;s6;s6;s25;s26;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000118617 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H21NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.21769999999975 0 1 AuxInfo=1/0/N:9,7,26,25,13,8,24,23,22,11,21,17,16,20,15,12,10,14,19,18,6,5,2,4,3,1/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:47OOO1O1ONCCCC3CC3CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;;s1s8;s10;s9;s6s10;s1s14;;s16;s3s10s16;s4s12s17;s2s12;s15s20;s5s13;s16;s17;s23;s24s25;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s21;s22;s22;s23;s24;s6;s6;s25;s26;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-864.inp" -scrdir="/scratch/" chk=000118617-Freq.chk nprocshared=4 mem=3GB #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 000118617 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000452 0.000102 0.085886 0.024993 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.910175e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2115.0275242810 302 708 302 94 94 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.21769999999975 AuxInfo=1/0/N:9,7,26,25,13,8,24,23,22,11,21,17,16,20,15,12,10,14,19,18,6,5,2,4,3,1/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:47OOO1O1ONCCCC3CC3CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;;s1s8;s10;s9;s6s10;s1s14;;s16;s3s10s16;s4s12s17;s2s12;s15s20;s5s13;s16;s17;s23;s24s25;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s21;s22;s22;s23;s24;s6;s6;s25;s26;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.908315 0.000000 5.053663 6.144916 0.000000 6.557027 2.644982 5.537393 0.000000 8.746818 12.161038 13.613812 14.587549 0.000000 2.651316 5.624516 2.584866 6.180945 11.033232 0.000000 3.818630 7.439557 8.819738 9.718306 4.978635 6.289878 0.000000 2.425176 6.705181 7.321601 8.742097 6.337896 4.768772 1.546170 0.000000 4.997732 8.959841 9.800442 11.181308 3.815071 7.219226 1.545177 2.572733 0.000000 3.699746 3.752585 2.423808 3.734823 12.425247 2.471152 7.459555 6.124262 8.696992 0.000000 1.478546 5.176726 6.507953 7.264693 7.523784 4.128319 2.545766 1.528898 3.928311 4.941159 0.000000 4.261293 2.441730 3.735514 2.435613 12.697701 3.786384 7.732766 6.581489 9.109871 1.453455 5.196252 0.000000 6.344704 9.859699 11.259458 12.229909 2.410808 8.689233 2.568919 3.950492 1.544563 10.016199 5.114636 10.296275 0.000000 2.377760 4.255552 2.845681 4.944442 11.120904 1.370900 6.193481 4.787756 7.352871 1.435612 3.749205 2.511989 8.721289 0.000000 1.396075 3.708899 4.288195 5.168555 9.977375 2.414259 5.001415 3.739484 6.297326 2.474888 2.469115 2.869133 7.566586 1.443924 0.000000 6.205484 5.217096 2.399322 3.692012 14.949642 4.374257 9.994053 8.627394 11.196479 2.543477 7.483548 2.933082 12.543512 3.846128 5.018362 0.000000 6.551674 4.391147 3.689518 2.397458 15.178556 5.213870 10.200712 8.955486 11.518858 2.917966 7.655164 2.552866 12.769614 4.353095 5.221941 1.421162 0.000000 4.872291 4.986447 1.295411 4.242777 13.608240 2.890582 8.688947 7.271239 9.826155 1.472091 6.229177 2.545865 11.212553 2.495557 3.813531 1.484665 2.525749 0.000000 5.749122 2.894197 4.263811 1.274892 14.130484 5.026096 9.181486 8.062707 10.579888 2.555392 6.657034 1.488204 11.737062 3.873052 4.357330 2.552639 1.501022 2.968728 0.000000 3.765320 1.397144 4.888104 2.930284 11.685852 4.228484 6.791063 5.830562 8.251208 2.464790 4.338967 1.419208 9.314322 2.858812 2.449511 4.351876 3.869180 3.823293 2.533287 0.000000 2.479471 2.429491 5.106859 4.356315 10.293809 3.694176 5.374009 4.410163 6.825212 2.844017 2.912001 2.479007 7.910513 2.467340 1.393171 5.213930 5.030914 4.315733 3.846725 1.427369 0.000000 7.559263 11.334489 12.309872 13.654777 1.472931 9.725009 3.937750 5.134254 2.561564 11.258468 6.449065 11.644465 1.530845 9.911471 8.851586 13.756325 14.073394 12.378580 13.105085 10.728156 9.310594 0.000000 7.379171 6.610934 2.813671 4.856386 16.112375 5.249169 11.195387 9.775081 12.324425 3.837684 8.725391 4.352325 13.718538 5.002121 6.285778 1.419270 2.459001 2.506885 3.847281 5.770991 6.596621 14.872288 0.000000 7.954021 5.284168 4.851823 2.808677 16.535445 6.601719 11.562648 10.347684 12.904429 4.335673 9.018753 3.846104 14.130061 5.770777 6.608886 2.452676 1.417712 3.818909 2.511995 5.041546 6.308920 15.453884 2.827995 0.000000 8.638248 7.225645 4.220412 5.065958 17.384752 6.621806 12.437680 11.053862 13.617149 4.993185 9.932452 5.208713 14.981525 6.266109 7.468051 2.449733 2.835488 3.801152 4.336180 6.604940 7.606057 16.173297 1.407001 2.449796 0.000000 8.890295 6.654201 5.064780 4.216303 17.582729 7.203507 12.604867 11.312132 13.883935 5.193251 10.062739 5.004075 15.171987 6.589051 7.606350 2.829491 2.451230 4.314071 3.812263 6.297467 7.481999 16.444445 2.447838 1.407791 1.420068 0.000000 4.127049 7.304864 9.106792 9.652835 5.075599 6.641311 1.109713 2.185212 2.177830 7.620789 2.793609 7.780742 2.784495 6.428699 5.177545 10.147572 10.271501 8.895670 9.192104 6.764800 5.389918 4.217595 11.382985 11.604550 12.587492 12.688311 0.000000 4.132823 7.238668 9.143965 9.611830 5.085296 6.681377 1.109951 2.186915 2.176784 7.624498 2.768271 7.759499 2.798492 6.442403 5.168789 10.158041 10.263061 8.914375 9.167164 6.721681 5.347559 4.220540 11.404078 11.591901 12.601848 12.687166 1.777741 0.000000 2.656933 7.122884 7.214310 9.026806 6.540840 4.666815 2.187907 1.106907 2.802112 6.223841 2.159859 6.803414 4.249455 4.856609 3.981224 8.660401 9.081123 7.271166 8.279847 6.171707 4.794673 5.257887 9.744422 10.480728 11.050005 11.382888 3.102835 2.556024 0.000000 2.625054 7.144802 7.156222 9.029826 6.552917 4.602341 2.186812 1.106974 2.829153 6.192961 2.159214 6.792508 4.256175 4.816799 3.961946 8.624278 9.059796 7.228160 8.271228 6.177811 4.801547 5.282616 9.700240 10.462559 11.011314 11.356006 2.529092 3.103168 1.780547 0.000000 5.118987 9.268013 9.732464 11.400998 4.132529 7.164687 2.178159 2.804913 1.109989 8.771992 4.211962 9.271133 2.185114 7.404449 6.445798 11.228054 11.619068 9.833925 10.745206 8.491341 7.075678 2.796633 12.308551 13.012839 13.621106 13.945525 3.092401 2.522630 2.577727 3.171377 0.000000 5.099845 9.317580 9.677309 11.429260 4.138799 7.106604 2.178952 2.789787 1.110083 8.754497 4.220663 9.278978 2.184818 7.376562 6.440809 11.203055 11.614283 9.800011 10.757214 8.519278 7.101273 2.804533 12.271604 13.012549 13.591526 13.932945 2.538054 3.092349 3.102567 2.591035 1.777838 0.000000 2.117058 4.913894 6.857862 7.115109 7.629777 4.619137 2.805022 2.190542 4.255738 5.131536 1.109726 5.208077 5.264765 4.082667 2.753278 7.640122 7.695504 6.471109 6.612696 4.231262 2.870471 6.666584 8.921621 9.018030 10.073584 10.116212 2.594603 3.110640 3.095259 2.533989 4.783289 4.461314 0.000000 2.118280 4.880993 6.870614 7.095261 7.651278 4.634711 2.834139 2.189122 4.256284 5.130614 1.109654 5.195582 5.290012 4.086900 2.746339 7.641689 7.688852 6.476377 6.599060 4.207684 2.844748 6.671145 8.927366 9.009423 10.076162 10.112284 3.198650 2.600276 2.508967 3.092815 4.417742 4.790432 1.806589 0.000000 6.551976 9.716761 11.530202 12.154905 2.611060 8.991758 2.808800 4.255928 2.188182 10.152646 5.240527 10.327650 1.107518 8.913445 7.690665 12.687929 12.831527 11.402061 11.736711 9.273657 7.902759 2.153766 13.903423 14.165697 15.131713 15.252959 3.113700 2.581386 4.468097 4.803153 2.547656 3.103983 5.440839 5.181238 0.000000 6.542549 9.775126 11.487297 12.191274 2.614752 8.948746 2.816440 4.250303 2.187804 10.143893 5.254956 10.342921 1.107378 8.895724 7.693365 12.671836 12.834713 11.378072 11.756368 9.308776 7.934840 2.154777 13.875910 14.173340 15.110883 15.248519 2.574781 3.149602 4.792216 4.443654 3.103793 2.540459 5.169308 5.511084 1.778559 0.000000 2.764970 2.642925 6.182421 5.010561 9.585307 4.577613 4.799051 4.116867 6.316932 3.939857 2.597194 3.460270 7.249378 3.464043 2.165164 6.280274 6.001146 5.411654 4.713019 2.180990 1.095937 8.707582 7.673528 7.217084 8.647005 8.446882 4.723909 4.654184 4.625406 4.651203 6.651152 6.697838 2.378264 2.335906 7.162766 7.216676 0.000000 7.662245 11.650696 12.250154 13.892554 2.138243 9.679080 4.253502 5.278966 2.816404 11.339606 6.663491 11.812506 2.180015 9.965707 8.989314 13.799273 14.188262 12.395461 13.283967 10.969074 9.547922 1.112515 14.866749 15.580915 16.189905 16.523336 4.436788 4.782031 5.458023 5.191805 3.148844 2.601479 6.829386 7.055247 3.083748 2.510675 9.018565 0.000000 7.665992 11.597690 12.285993 13.856372 2.138308 9.714502 4.245084 5.279346 2.813136 11.343023 6.648044 11.794783 2.179273 9.977136 8.982683 13.809591 14.180940 12.413043 13.262210 10.935057 9.517076 1.112481 14.887964 15.569513 16.204860 16.522947 4.771687 4.420560 5.167076 5.502500 2.589400 3.157418 7.036529 6.793445 2.510399 3.083950 8.971455 1.803338 0.000000 7.404539 7.331270 2.448550 5.811691 16.045364 5.029741 11.208308 9.732256 12.234406 4.145451 8.821086 4.957613 13.679031 5.075990 6.462270 2.161596 3.437034 2.681955 4.712016 6.348106 6.986518 14.752635 1.094175 3.921781 2.190433 3.452001 11.450584 11.484455 9.634515 9.580395 12.167977 12.116423 9.089163 9.100198 13.921027 13.880042 8.081237 14.693423 14.727714 0.000000 8.394181 5.075395 5.805701 2.437289 16.791489 7.329975 11.851275 10.731034 13.252769 4.940199 9.329865 4.149622 14.402938 6.360346 7.010889 3.430841 2.157660 4.681287 2.673012 5.129568 6.498366 15.777351 3.922088 1.094480 3.454315 2.192191 11.838545 11.813412 10.919659 10.910835 13.404935 13.417752 9.256470 9.242697 14.382474 14.403270 7.297574 15.951948 15.928767 5.015575 0.000000 2.239436 6.144307 3.532501 7.008071 10.153637 1.018058 5.539573 3.995889 6.345971 3.377892 3.632073 4.577741 7.846239 2.066032 2.572938 5.391673 6.198648 3.908419 5.907842 4.777463 3.961431 8.814128 6.251154 7.596362 7.630987 8.220622 5.960378 6.009885 3.833141 3.756918 6.259509 6.189374 4.229553 4.248832 8.200539 8.149333 4.666292 8.739197 8.782657 5.979470 8.294193 0.000000 3.685036 6.187002 1.763540 6.325476 11.970039 1.033761 7.290386 5.758284 8.159578 2.627995 5.162032 4.071203 9.650361 2.047070 3.335134 3.912723 4.974884 2.472702 5.091591 4.801274 4.508460 10.634229 4.560260 6.291573 5.962760 6.706912 7.648498 7.695661 5.601150 5.532301 8.063562 7.996564 5.630869 5.648618 9.975518 9.924049 5.467971 10.547427 10.591526 4.187612 7.131578 1.820120 0.000000 9.550473 8.321003 4.875425 6.136406 18.285880 7.391399 13.364986 11.948614 14.497503 5.966682 10.884647 6.277836 15.891414 7.172821 8.433303 3.443203 3.930977 4.678993 5.431605 7.681987 8.645908 17.044123 2.173593 3.440953 1.095495 2.184216 13.537232 13.558200 11.907126 11.863622 14.471870 14.434760 11.051986 11.057050 16.068310 16.040138 9.699045 17.029306 17.051356 2.532106 4.362652 8.380829 6.638910 0.000000 9.951905 7.430040 6.136014 4.868093 18.618421 8.299051 13.639894 12.369538 14.939163 6.262047 11.094903 5.976323 16.208592 7.668363 8.649748 3.925067 3.443611 5.409629 4.684950 7.210871 8.452559 17.497829 3.439040 2.173804 2.183742 1.095577 13.703315 13.698777 12.450237 12.425946 15.009282 15.000360 11.121173 11.115701 16.270433 16.269565 9.382140 17.587548 17.583858 4.360288 2.533456 9.316105 7.795439 2.513659 0.000000 4.835929 0.992357 6.860177 3.604525 11.456823 6.007752 6.882817 6.328129 8.422677 4.437101 4.815295 3.266967 9.209940 4.673489 3.832901 6.134126 5.369701 5.772229 3.877819 1.972326 2.444042 10.710425 7.541012 6.275702 8.200918 7.646508 6.692693 6.609265 6.813738 6.847369 8.782093 8.845537 4.471601 4.430253 9.013786 9.087519 2.220358 11.075594 11.011239 8.215998 6.041448 6.385012 6.689852 9.295611 8.418041 0.000000 9.554915 13.108397 14.339852 15.509821 0.990078 11.755032 5.843731 7.131868 4.567501 13.248939 8.385728 13.576337 3.285818 11.918039 10.820382 15.759049 16.035963 14.393301 15.021261 12.597999 11.195874 2.031387 16.890866 17.404449 18.183404 18.424636 5.982376 5.989338 7.265574 7.283987 4.766349 4.773154 8.526405 8.539493 3.527853 3.528787 10.517432 2.411600 2.415477 16.781735 17.688094 10.844742 12.664821 19.063642 19.469802 12.418908 0.000000 C20H21NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.21769999999975 AuxInfo=1/0/N:9,7,26,25,13,8,24,23,22,11,21,17,16,20,15,12,10,14,19,18,6,5,2,4,3,1/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1/rA:47OOO1O1ONCCCC3CC3CC3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;;s1s8;s10;s9;s6s10;s1s14;;s16;s3s10s16;s4s12s17;s2s12;s15s20;s5s13;s16;s17;s23;s24s25;s7;s7;s8;s8;s9;s9;s11;s11;s13;s13;s21;s22;s22;s23;s24;s6;s6;s25;s26;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6279967 0.0563953 0.0518526 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= 19701 NPrTT= 101185 LenC2= 14162 LenP2D= 43696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 1.24D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 269 270 270 271 271 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1203.61100850013 -1203.64475186469 -0.033743364559 -1203.20889805973 0.435853804960 -1203.81266210964 -0.603764049903 -1203.89731833883 -0.084656229191 -1203.92495067907 -0.027632340245 -1204.06944228291 -0.144491603840 -1204.08261325279 -0.013170969879 -1204.08824199125 -0.005628738459 -1204.08903126350 -0.000789272253 -1204.08905482528 -0.000023561779 -1204.08905676586 -0.000001940575 -1204.08911115996 -0.000054394098 -1204.08912032867 -0.000009168716 -1204.08911614486 0.000004183809 -1204.08912073540 -0.000004590532 -1204.08912096139 -0.000000225999 -1204.08912096961 -0.000000008213 -1204.08912097038 -0.000000000774 -1204.08912097047 -0.000000000087 -1204.08912097055 -0.000000000078 -1204.08912097056 -0.000000000017 -1204.08912097 22 1.198297685075e+03 -7.041101292398e+03 2.523686962071e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296380 IEndB= 296380 NGot= 402653184 MDV= 402464951 LenX= 402464951 LenY= 402373306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652408 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 590000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 2.03D+03 3.84D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 6.46D+02 3.34D+00. 141 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 1.28D+00 1.07D-01. 141 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 1.02D-03 3.14D-03. 99 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 2.21D-07 4.10D-05. 22 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 2.34D-11 4.54D-07. 2 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 5.60D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 687 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 456.601 3.594 260.522 0.665 -0.083 118.087 861.772 -42.740 648.968 1.673 0.312 192.816 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6754.300S Tue Oct 3 12:29:43 2017 -18.82124 -18.80106 -18.76221 -18.74644 -18.73094 -14.01044 -9.98972 -9.98550 -9.98199 -9.97815 -9.97473 -9.97056 -9.94963 -9.93184 -9.92603 -9.92333 -9.91851 -9.91791 -9.91665 -9.91438 -9.91291 -9.91262 -9.90880 -9.90776 -9.90576 -9.89956 -0.99819 -0.98357 -0.93688 -0.92704 -0.92512 -0.85305 -0.79004 -0.77888 -0.75396 -0.72853 -0.71412 -0.68618 -0.68418 -0.67886 -0.65837 -0.61827 -0.59625 -0.59333 -0.56844 -0.55069 -0.54633 -0.53290 -0.52324 -0.51221 -0.50944 -0.48737 -0.46827 -0.46357 -0.46326 -0.45773 -0.43945 -0.43718 -0.42573 -0.41283 -0.40683 -0.40561 -0.39436 -0.39221 -0.38393 -0.37895 -0.37691 -0.36559 -0.36448 -0.35565 -0.35476 -0.34765 -0.34562 -0.33953 -0.32705 -0.32554 -0.31482 -0.31356 -0.31096 -0.30921 -0.30809 -0.30185 -0.29877 -0.29455 -0.28806 -0.27904 -0.25345 -0.23188 -0.22740 -0.22625 -0.22164 -0.20709 -0.18253 -0.17545 -0.11731 -0.07281 -0.04607 -0.02636 0.01494 0.01685 0.02703 0.02929 0.03185 0.05807 0.06514 0.07301 0.09354 0.09877 0.09919 0.10482 0.11084 0.11200 0.12110 0.13036 0.13341 0.13457 0.13805 0.15071 0.15111 0.15364 0.15837 0.16277 0.16459 0.17242 0.17613 0.18072 0.18538 0.18659 0.19227 0.19620 0.20572 0.20782 0.21051 0.21344 0.21598 0.22573 0.22711 0.23130 0.23817 0.24118 0.24244 0.25212 0.26131 0.27315 0.27691 0.27744 0.28065 0.28703 0.29002 0.29186 0.29405 0.29842 0.30231 0.30544 0.30999 0.32300 0.32605 0.32804 0.32848 0.33790 0.34330 0.34834 0.35458 0.35891 0.36392 0.36652 0.37782 0.37908 0.38070 0.38107 0.38431 0.38586 0.39640 0.39884 0.40363 0.41394 0.41438 0.41679 0.42140 0.42743 0.43527 0.45146 0.45908 0.46166 0.47043 0.47207 0.47871 0.48846 0.49279 0.49666 0.49932 0.51198 0.52274 0.52626 0.53094 0.54467 0.54550 0.56308 0.56979 0.58169 0.58301 0.61928 0.62756 0.63646 0.63894 0.64744 0.65152 0.67448 0.67897 0.69280 0.70232 0.72916 0.74269 0.76240 0.76393 0.77114 0.79009 0.81455 0.82316 0.82505 0.84564 0.84684 0.85074 0.86155 0.87475 0.88024 0.88715 0.90216 0.90688 0.92512 0.92919 0.94453 0.95332 0.96005 0.97233 0.97568 0.98111 0.98212 1.00054 1.00915 1.01785 1.04323 1.05456 1.06157 1.06938 1.08307 1.08887 1.10218 1.12451 1.12701 1.13496 1.14026 1.14325 1.15737 1.16290 1.17267 1.18659 1.19733 1.21726 1.22179 1.22832 1.24374 1.25907 1.27669 1.31403 1.33996 1.35088 1.37934 1.47735 1.48813 1.51718 1.64850 1.67191 1.73288 1.75695 1.80530 22.22850 22.44045 22.45918 22.51173 22.51963 22.55918 22.56970 22.58196 22.59561 22.61966 22.62894 22.65422 22.66155 22.66491 22.71204 22.71642 22.73533 22.74091 22.79293 22.79797 31.50448 41.47809 41.50904 41.54592 41.55763 41.58891 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.283172 -0.364475 -0.307639 -0.183442 -0.451362 -0.647791 -0.362484 -0.413030 -0.373230 0.225132 -0.302251 0.232153 -0.363279 0.037547 0.233187 0.268480 0.252267 -0.126871 -0.218396 0.130409 -0.572663 -0.339418 -0.381618 -0.384858 -0.233089 -0.230151 0.196988 0.194647 0.217805 0.217978 0.193453 0.193481 0.215779 0.214161 0.214357 0.214840 0.246144 0.188470 0.188398 0.288775 0.291169 0.331820 0.387045 0.234165 0.234367 0.352709 0.343492 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N C C C C C C C C C C C C C C C C C C C C -0.283172 -0.011766 -0.307639 -0.183442 -0.107869 0.071075 0.029151 0.022753 0.013703 0.225132 0.127688 0.232153 0.065918 0.037547 0.233187 0.268480 0.252267 -0.126871 -0.218396 0.130409 -0.326518 0.037450 -0.092843 -0.093689 0.001076 0.004215 0.00000 2.81283242e+00 -8.35172199e-01 6.66794308e-02 4.56600739e+02 3.59417944e+00 2.60522388e+02 6.65230372e-01 -8.25311891e-02 1.18086960e+02 -5.3199 -0.0011 0.0010 0.0014 3.6382 8.5787 13.3459 23.0306 35.4097 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2666 23.0167 35.4080 37.5405 49.6380 69.3935 87.8482 100.2531 102.9702 121.5073 139.5492 142.1092 143.7834 154.7124 172.1813 178.1995 214.3827 220.7806 269.4690 276.6393 298.1096 314.1961 320.8124 346.6540 347.3020 368.3365 395.4452 412.4988 422.8707 434.1280 442.2767 449.2450 452.7678 488.9442 493.9048 508.4370 531.5026 564.5262 612.1280 628.3480 642.2256 671.6611 685.4466 719.7630 732.6729 739.6362 748.4861 769.3072 808.5429 811.5676 815.5855 823.1309 823.9042 866.8021 879.2105 893.2767 912.8089 936.8248 950.5427 967.3629 989.1570 992.3382 997.4920 1008.7357 1013.8392 1032.0498 1038.8180 1059.0429 1080.2270 1083.8657 1099.2774 1103.5642 1143.7299 1149.8639 1159.7198 1169.6889 1175.8670 1186.8041 1204.8578 1222.5467 1245.8077 1247.1657 1269.8623 1271.2074 1280.9545 1287.7199 1293.2080 1294.2163 1299.3217 1310.5411 1342.0186 1346.3614 1362.6213 1381.8216 1388.9712 1395.9967 1409.8426 1414.8753 1443.3724 1458.4275 1467.4150 1468.7358 1469.3470 1472.4713 1479.2990 1487.3230 1492.9699 1521.2015 1536.7681 1548.6055 1576.4228 1592.5923 1611.2128 1627.0160 2926.3590 2953.9882 2956.8232 2964.0884 2973.5120 2990.7155 2994.0064 2995.3269 3013.1941 3021.2603 3056.4085 3064.6350 3131.6007 3138.3589 3148.9503 3162.5608 3170.5563 3288.4226 3526.0371 3569.5723 3623.7514 6.2261 6.0925 5.3059 1.8966 5.2647 5.7745 4.9201 3.5954 1.8798 4.0042 4.0960 4.8111 2.1955 3.2410 6.0153 4.8517 6.1971 4.6655 4.7433 1.0839 6.5851 5.4751 5.2534 1.1698 4.2345 7.4117 7.8170 7.4946 3.5426 7.4416 5.6416 5.0891 4.7527 4.6301 6.1119 3.2789 5.9870 1.2113 8.0389 5.1231 6.3466 4.9329 5.3259 6.6410 2.8763 1.0745 3.2181 1.1036 1.4842 1.8546 6.8211 1.2634 1.1280 2.6250 7.6327 1.2021 6.4859 2.0409 7.4940 7.4791 1.1759 3.0516 1.3877 3.6687 1.3569 2.2894 3.2057 2.7343 2.3366 2.7363 2.8675 2.8678 1.5113 2.0282 1.2377 1.1442 1.5826 2.0332 1.2496 1.3725 1.5658 1.3976 2.1799 1.3576 1.0553 3.7648 1.0902 1.3278 1.1316 3.1387 1.4237 3.7049 1.6173 1.8730 4.0809 6.9580 3.2655 1.4477 2.7794 3.7244 1.0810 1.0699 2.7516 1.0905 1.0968 1.0957 1.0997 9.2725 4.4703 2.1552 5.5501 5.2460 6.7656 7.2895 1.0544 1.0558 1.0582 1.0591 1.1065 1.0594 1.0589 1.0986 1.1050 1.1050 1.1054 1.1052 1.0861 1.0903 1.0906 1.0943 1.0992 1.0609 1.0657 1.0665 1.0903 0.0006 0.0019 0.0039 0.0016 0.0076 0.0164 0.0224 0.0213 0.0117 0.0348 0.0470 0.0572 0.0267 0.0457 0.1051 0.0908 0.1678 0.1340 0.2029 0.0489 0.3448 0.3185 0.3186 0.0828 0.3009 0.5925 0.7202 0.7514 0.3732 0.8263 0.6502 0.6051 0.5740 0.6522 0.8784 0.4994 0.9965 0.2274 1.7747 1.1917 1.5423 1.3112 1.4743 2.0270 0.9097 0.3463 1.0622 0.3848 0.5717 0.7197 2.6733 0.5044 0.4512 1.1620 3.4763 0.5652 3.1841 1.0553 3.9894 4.1236 0.6779 1.7705 0.8135 2.1995 0.8217 1.4367 2.0382 1.8068 1.6065 1.8940 2.0416 2.0577 1.1648 1.5800 0.9808 0.9224 1.2893 1.6873 1.0688 1.2086 1.4318 1.2808 2.0711 1.2926 1.0202 3.6782 1.0742 1.3104 1.1256 3.1761 1.5107 3.9568 1.7693 2.1072 4.6387 7.9892 3.8242 1.7075 3.4116 4.6674 1.3715 1.3599 3.5001 1.3930 1.4141 1.4281 1.4441 12.6421 6.2202 3.0453 8.1263 7.8395 10.3481 11.3692 5.3201 5.4280 5.4511 5.4822 5.7641 5.5827 5.5923 5.8072 5.9112 5.9428 6.0838 6.1158 6.2758 6.3269 6.3716 6.4488 6.5105 6.7592 7.8064 8.0062 8.4359 0.1374 0.2466 6.9225 1.8285 6.0998 0.0431 2.3547 2.2271 4.2361 1.0242 0.0856 0.3458 1.3456 2.3302 0.9496 1.7028 0.0065 1.9184 10.1781 159.3822 2.0164 3.8579 13.7667 95.2773 2.3821 0.0990 2.6013 41.7437 0.4325 8.0613 4.9633 4.6207 0.7778 13.9748 4.3931 0.0079 2.4002 155.9787 24.5152 21.6426 5.0905 7.0516 0.0531 9.0833 7.7057 12.6761 27.9244 0.1683 66.2736 21.7701 24.9888 42.6815 61.2697 0.0796 12.5939 0.1064 62.6301 0.0958 32.0598 109.8995 1.1237 34.6002 4.9901 30.4112 0.0631 21.4802 15.2377 24.4263 4.3421 17.7132 10.1406 174.9599 0.0299 127.6026 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