Gaussian 09 GINC-KIMIK2025 CBGUSER 000194160 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 224.1699999999999 0 1 AuxInfo=1/0/N:10,7,5,3,4,6,8,12,9,11,15,16,13,14,17,18,1,2/CRV:7.3,8.3,11.3,12.3,16.3,18.1/rA:46OO1CCCCCC3CCCC3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s7;s9;s8s9;;s13;s11;s13s15;s14;s1s2s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s16;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21091.inp" -scrdir="/scratch/" chk=000194160.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 000194160 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 16 16 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 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 13 13 13 13 14 14 14 15 15 16 17 17 17 18 46 18 4 5 19 20 6 21 22 7 23 24 8 25 26 10 27 28 12 29 11 12 30 31 32 33 34 15 35 36 37 14 16 38 39 17 40 41 16 42 43 18 44 45 1.3829 0.9934 1.208 1.5347 1.5337 1.1086 1.108 1.5375 1.107 1.107 1.535 1.1066 1.1072 1.5006 1.11 1.1091 1.5273 1.1097 1.1072 1.3359 1.0898 1.5393 1.5008 1.1095 1.1088 1.0958 1.0953 1.0962 1.4998 1.1104 1.1097 1.09 1.5356 1.5004 1.1086 1.1112 1.5325 1.1104 1.1082 1.3361 1.09 1.0905 1.4948 1.1115 1.1181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 4 4 4 5 5 19 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 10 10 27 6 6 12 11 11 11 12 12 30 7 7 7 32 32 33 9 9 9 15 15 35 8 8 9 14 14 14 16 16 38 13 13 13 17 17 40 11 11 16 13 13 15 14 14 14 18 18 44 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 46 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 10 27 28 27 28 28 12 29 29 12 30 31 30 31 31 32 33 34 33 34 34 15 35 36 35 36 36 9 37 37 16 38 39 38 39 39 17 40 41 40 41 41 16 42 42 15 43 43 18 44 45 44 45 45 2 17 17 112.7454 111.5301 109.6366 109.4404 110.0945 110.0878 105.8933 111.8895 109.7946 109.9742 109.2385 109.9037 105.8591 111.7506 110.0224 109.8644 109.7448 109.6305 105.6466 111.8498 109.4392 109.6311 109.0348 111.3511 105.3134 111.662 110.2338 109.9497 109.473 109.6686 105.6781 123.3447 114.6624 121.9923 111.4929 110.0714 109.0216 109.4064 111.206 105.4699 111.5776 111.7228 110.9847 107.5043 107.2742 107.5549 112.2271 109.4183 109.098 109.105 111.1162 105.6559 123.6628 121.8872 114.4479 111.4344 109.9544 109.2888 111.4501 109.1959 105.316 111.4949 110.1608 109.9191 109.7447 109.9415 105.4037 123.0503 114.8683 122.0811 123.4867 114.5749 121.9331 111.6117 111.0623 110.3366 109.9829 109.2171 104.3782 119.0352 109.4269 131.5336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 25 25 26 26 5 5 5 27 27 27 28 28 28 6 6 29 29 12 12 12 30 30 30 31 31 31 11 11 30 30 31 31 9 9 35 35 36 36 16 16 16 38 38 38 39 39 39 14 14 38 38 39 39 13 13 13 40 40 40 41 41 41 11 11 42 42 14 14 44 44 45 45 1 1 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 2 17 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 10 27 28 10 27 28 10 27 28 12 29 12 29 12 29 32 33 34 32 33 34 32 33 34 9 37 9 37 15 35 36 15 35 36 15 35 36 8 37 8 37 8 37 16 42 16 42 16 42 17 40 41 17 40 41 17 40 41 15 43 15 43 15 43 18 44 45 18 44 45 18 44 45 13 43 13 43 1 2 1 2 1 2 0.0208 -179.3098 178.5535 -59.9793 56.1141 -59.2441 62.2231 178.3165 56.4946 177.9618 -65.9447 -178.7798 59.0446 -56.8599 59.2819 -62.8937 -178.7982 -57.0951 -179.2707 64.8248 -72.4271 166.6328 51.5938 165.7856 44.8455 -70.1935 50.0524 -70.8877 174.0733 178.16 -59.9233 56.1923 -59.5053 62.4114 178.527 56.1056 178.0223 -65.862 114.5017 -65.222 -124.3238 55.9524 -8.5494 171.7269 59.4648 -60.915 179.0484 -62.8892 176.731 56.6944 -178.4058 61.2144 -58.8222 179.4886 -1.0608 -0.8075 178.6432 60.1544 -178.5835 -63.4418 -61.4509 59.8112 174.9529 -176.6869 -55.4248 59.7169 107.7261 -71.7615 -130.2837 50.2287 -14.1783 166.3341 -133.7066 46.0947 104.8516 -75.347 -11.2469 168.5545 63.7098 -58.388 -174.1101 -60.38 177.5222 61.8002 -175.5175 62.3847 -53.3373 -122.291 56.8878 0.9501 -179.8711 116.8819 -63.9393 -170.6684 66.2069 -49.0402 -48.3309 -171.4555 73.2973 67.1643 -55.9603 -171.2075 178.9227 -0.1973 -0.8646 -179.9846 -179.9161 0.8657 -56.1794 124.6024 57.8103 -121.4079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 276 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 46 46 46 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= 13530 NPrTT= 66892 LenC2= 12372 LenP2D= 38759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.33D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00245 0.00300 0.00306 0.00320 0.00338 0.00402 0.00422 0.00452 0.00491 0.00760 0.00774 0.01527 0.01649 0.01665 0.01907 0.01960 0.02016 0.03148 0.03324 0.03343 0.03444 0.03473 0.03481 0.03711 0.04026 0.04099 0.04188 0.04506 0.04670 0.04770 0.04779 0.04794 0.04832 0.04916 0.05195 0.05361 0.05436 0.05480 0.05488 0.05545 0.05617 0.06458 0.08247 0.08400 0.08415 0.08445 0.08530 0.09366 0.09407 0.09448 0.09612 0.09693 0.12117 0.12265 0.12281 0.12405 0.12421 0.12677 0.12892 0.12940 0.13328 0.14130 0.14626 0.15921 0.15996 0.16001 0.16006 0.16020 0.16026 0.16070 0.21310 0.21806 0.21846 0.21906 0.21928 0.21954 0.22010 0.22100 0.22159 0.22364 0.22602 0.23946 0.24451 0.25853 0.26779 0.28439 0.28955 0.29059 0.29087 0.29143 0.29332 0.29779 0.29980 0.31750 0.32273 0.32315 0.32399 0.32427 0.32499 0.32543 0.32574 0.32617 0.32630 0.32643 0.32685 0.32725 0.32741 0.32749 0.32826 0.32834 0.32894 0.32907 0.32919 0.32952 0.32974 0.33204 0.33341 0.33811 0.34130 0.34191 0.34514 0.34651 0.34775 0.34841 0.36235 0.47671 0.49160 0.49859 0.58215 0.62752 0.91844 RFO step: Lambda=-7.94046146D-08. 1 2 3 0.00204178 0.00000282 0.00000000 0.00000124 0.00000009 0.00000009 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 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 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 2.66006 1.88227 2.36459 2.91808 2.91999 2.09971 2.09619 2.94524 2.09630 2.09773 2.92205 2.09875 2.09895 2.86509 2.09623 2.09431 2.91753 2.09503 2.09861 2.56857 2.08453 2.95551 2.86266 2.09767 2.09251 2.09120 2.09168 2.08923 2.86219 2.09898 2.09144 2.08189 2.93603 2.86472 2.09444 2.09687 2.91020 2.09136 2.09074 2.56836 2.08459 2.08450 2.85939 2.09178 2.09509 1.90086 1.98464 1.89873 1.90428 1.90573 1.90939 1.85672 1.97470 1.90834 1.91122 1.90153 1.90733 1.85699 1.97471 1.91185 1.90731 1.90566 1.90705 1.85332 1.97128 1.89592 1.90257 1.90786 1.91622 1.86702 1.97225 1.91117 1.90114 1.91111 1.91033 1.85408 2.18785 2.02348 2.07154 1.97769 1.89055 1.89457 1.91517 1.91722 1.86506 1.93569 1.94021 1.94492 1.87809 1.87919 1.88294 1.98242 1.87926 1.90479 1.91068 1.91393 1.86916 2.18535 2.06891 2.02870 1.96802 1.91963 1.88311 1.91664 1.91106 1.86206 1.95489 1.91603 1.91411 1.90529 1.91586 1.85499 2.18242 2.02656 2.07420 2.19453 2.01849 2.07014 1.97825 1.94610 1.92159 1.89038 1.87790 1.84347 2.11902 1.93771 2.22632 0.00105 -3.12434 3.10291 -1.05761 0.97071 -1.05248 1.07020 3.09852 0.96631 3.08898 -1.16588 -3.13130 1.02138 -1.00230 1.02797 -1.10254 -3.12622 -0.99752 -3.12803 1.13148 -1.21770 2.94585 0.91729 2.93899 0.81935 -1.20920 0.91666 -1.20297 3.05166 3.13805 -1.00980 1.01094 -1.01117 1.12417 -3.13828 1.00890 -3.13895 -1.11821 1.90912 -1.20500 -2.26120 0.90787 -0.21822 2.95085 1.05005 -1.03873 -3.13984 -1.08531 3.10909 1.00798 -3.11120 1.08321 -1.01790 -3.10482 0.01336 0.00861 3.12679 1.03976 -3.12474 -1.10154 -1.08956 1.02912 3.05232 -3.10860 -0.98991 1.03329 1.90082 -1.21784 -2.26684 0.89768 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0.00003 0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00005 0.00006 -0.00005 -0.00001 0.00008 0.00002 -0.00005 -0.00005 -0.00003 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00006 0.00000 0.00007 -0.00005 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00007 -0.00008 -0.00001 0.00002 0.00001 0.00006 -0.00004 -0.00002 -0.00008 0.00004 0.00003 0.00001 0.00003 -0.00015 0.00013 -0.00003 0.00002 -0.00003 0.00004 -0.00002 -0.00015 0.00016 0.00023 0.00019 0.00015 0.00027 0.00023 0.00019 0.00024 0.00020 0.00017 0.00043 0.00045 0.00045 0.00041 0.00042 0.00043 0.00037 0.00039 0.00039 -0.00024 -0.00019 -0.00025 -0.00019 -0.00013 -0.00019 -0.00017 -0.00011 -0.00017 0.00015 0.00013 0.00016 0.00014 0.00013 0.00015 0.00014 0.00012 0.00015 0.00074 0.00059 0.00073 0.00058 0.00074 0.00059 0.00015 0.00014 0.00013 0.00018 0.00018 0.00017 0.00012 0.00012 0.00011 -0.00014 0.00003 0.00002 0.00019 -0.00023 -0.00023 -0.00020 -0.00024 -0.00024 -0.00021 -0.00025 -0.00025 -0.00022 -0.00057 -0.00073 -0.00052 -0.00069 -0.00054 -0.00071 0.00048 0.00039 0.00050 0.00041 0.00046 0.00037 0.00001 -0.00001 -0.00002 0.00005 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00030 0.00024 0.00027 0.00022 0.00029 0.00023 0.00050 0.00030 0.00036 0.00057 0.00037 0.00043 0.00059 0.00039 0.00045 -0.00031 -0.00025 -0.00022 -0.00017 0.00132 0.00166 0.00146 0.00179 0.00153 0.00186 -0.00016 0.00001 0.00001 0.00001 -0.00005 -0.00002 0.00003 -0.00005 -0.00004 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00000 0.00001 -0.00007 -0.00001 -0.00014 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00008 0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00005 0.00002 -0.00002 -0.00004 -0.00004 0.00000 -0.00011 -0.00006 0.00004 0.00007 0.00021 -0.00011 -0.00014 -0.00004 0.00000 0.00008 -0.00022 0.00009 0.00002 0.00005 0.00007 0.00000 -0.00013 0.00005 0.00008 0.00002 0.00000 -0.00001 -0.00005 0.00012 0.00013 -0.00009 0.00002 -0.00012 0.00003 0.00006 -0.00004 -0.00003 0.00002 -0.00004 0.00006 -0.00018 0.00013 -0.00012 0.00007 0.00002 -0.00003 0.00010 -0.00003 0.00000 0.00006 -0.00004 0.00000 -0.00002 0.00000 0.00014 0.00010 -0.00006 -0.00003 -0.00005 -0.00011 0.00003 0.00010 -0.00013 0.00002 -0.00005 0.00003 0.00009 -0.00006 -0.00002 -0.00006 0.00007 0.00003 0.00002 -0.00005 0.00000 -0.00011 0.00000 0.00011 0.00005 0.00003 -0.00008 -0.00005 0.00012 -0.00035 0.00041 -0.00013 0.00000 -0.00012 0.00018 -0.00007 0.00035 0.00053 -0.00048 -0.00050 -0.00043 -0.00047 -0.00049 -0.00042 -0.00052 -0.00054 -0.00047 0.00029 0.00032 0.00026 0.00032 0.00035 0.00029 0.00026 0.00028 0.00022 -0.00062 -0.00056 -0.00054 -0.00063 -0.00056 -0.00054 -0.00069 -0.00063 -0.00061 0.00059 0.00062 0.00058 0.00058 0.00061 0.00056 0.00058 0.00061 0.00057 0.00287 0.00251 0.00292 0.00256 0.00273 0.00237 -0.00015 -0.00018 -0.00020 -0.00023 -0.00026 -0.00028 -0.00017 -0.00020 -0.00022 -0.00039 -0.00030 -0.00003 0.00007 -0.00102 -0.00090 -0.00100 -0.00094 -0.00083 -0.00093 -0.00096 -0.00084 -0.00095 -0.00041 -0.00050 -0.00043 -0.00052 -0.00042 -0.00051 -0.00152 -0.00156 -0.00171 -0.00175 -0.00154 -0.00157 -0.00051 -0.00054 -0.00060 -0.00059 -0.00062 -0.00068 -0.00056 -0.00059 -0.00064 0.00071 0.00037 0.00071 0.00037 0.00070 0.00036 -0.00088 -0.00147 -0.00133 -0.00082 -0.00141 -0.00127 -0.00083 -0.00143 -0.00129 -0.00017 0.00018 -0.00013 0.00022 0.00436 0.00456 0.00479 0.00499 0.00493 0.00513 2.65990 1.88228 2.36460 2.91809 2.91994 2.09968 2.09622 2.94518 2.09626 2.09773 2.92203 2.09873 2.09894 2.86507 2.09625 2.09433 2.91750 2.09503 2.09863 2.56850 2.08452 2.95538 2.86265 2.09766 2.09252 2.09118 2.09166 2.08922 2.86227 2.09901 2.09146 2.08190 2.93605 2.86469 2.09444 2.09686 2.91025 2.09138 2.09072 2.56832 2.08455 2.08450 2.85929 2.09172 2.09513 1.90093 1.98486 1.89861 1.90414 1.90569 1.90939 1.85680 1.97448 1.90843 1.91125 1.90158 1.90740 1.85700 1.97458 1.91190 1.90739 1.90569 1.90705 1.85331 1.97123 1.89603 1.90269 1.90776 1.91623 1.86689 1.97228 1.91123 1.90110 1.91108 1.91034 1.85404 2.18791 2.02330 2.07167 1.97757 1.89062 1.89459 1.91513 1.91732 1.86503 1.93569 1.94027 1.94488 1.87809 1.87917 1.88294 1.98256 1.87936 1.90473 1.91065 1.91388 1.86905 2.18538 2.06901 2.02858 1.96804 1.91958 1.88315 1.91673 1.91100 1.86204 1.95483 1.91609 1.91414 1.90530 1.91580 1.85499 2.18231 2.02656 2.07432 2.19457 2.01852 2.07006 1.97821 1.94622 1.92123 1.89078 1.87777 1.84348 2.11890 1.93790 2.22625 0.00140 -3.12381 3.10243 -1.05811 0.97028 -1.05294 1.06971 3.09809 0.96579 3.08845 -1.16636 -3.13101 1.02169 -1.00204 1.02829 -1.10220 -3.12593 -0.99727 -3.12775 1.13170 -1.21833 2.94529 0.91675 2.93836 0.81879 -1.20975 0.91597 -1.20360 3.05105 3.13864 -1.00918 1.01152 -1.01059 1.12477 -3.13771 1.00948 -3.13834 -1.11764 1.91199 -1.20249 -2.25827 0.91043 -0.21549 2.95321 1.04991 -1.03891 -3.14004 -1.08554 3.10883 1.00770 -3.11136 1.08301 -1.01812 -3.10521 0.01307 0.00859 3.12686 1.03874 -3.12564 -1.10255 -1.09051 1.02830 3.05139 -3.10956 -0.99075 1.03234 1.90041 -1.21834 -2.26727 0.89716 -0.22178 2.94265 -2.16134 0.97911 2.02061 -1.12212 -0.02510 3.11535 1.11941 -1.00019 -3.03220 -1.02639 3.13720 1.10519 -3.05112 1.11247 -0.91954 -2.14599 0.98767 0.00139 3.13506 2.04048 -1.10904 -3.04787 1.09607 -0.94404 -0.92207 -3.06132 1.18176 1.10469 -1.03456 -3.07466 3.13789 0.00444 -0.00254 -3.13599 -3.00154 0.15770 -0.83186 2.32738 1.15337 -1.97058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000013 0.006511 0.002043 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.589036e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 13 13 13 13 14 14 14 15 15 16 17 17 17 18 46 18 4 5 19 20 6 21 22 7 23 24 8 25 26 10 27 28 12 29 11 12 30 31 32 33 34 15 35 36 37 14 16 38 39 17 40 41 16 42 43 18 44 45 1.4076 0.9961 1.2513 1.5442 1.5452 1.1111 1.1093 1.5586 1.1093 1.1101 1.5463 1.1106 1.1107 1.5161 1.1093 1.1083 1.5439 1.1086 1.1105 1.3592 1.1031 1.564 1.5149 1.11 1.1073 1.1066 1.1069 1.1056 1.5146 1.1107 1.1067 1.1017 1.5537 1.5159 1.1083 1.1096 1.54 1.1067 1.1064 1.3591 1.1031 1.1031 1.5131 1.1069 1.1087 -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 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 18 4 4 4 5 5 19 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 10 10 27 6 6 12 11 11 11 12 12 30 7 7 7 32 32 33 9 9 9 15 15 35 8 8 9 14 14 14 16 16 38 13 13 13 17 17 40 11 11 16 13 13 15 14 14 14 18 18 44 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 46 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 10 27 28 27 28 28 12 29 29 12 30 31 30 31 31 32 33 34 33 34 34 15 35 36 35 36 36 9 37 37 16 38 39 38 39 39 17 40 41 40 41 41 16 42 42 15 43 43 18 44 45 44 45 45 2 17 17 108.9112 113.7117 108.7891 109.1072 109.1902 109.4 106.3825 113.142 109.3399 109.505 108.9498 109.2819 106.3979 113.1424 109.5409 109.2808 109.1863 109.266 106.1874 112.9459 108.628 109.009 109.3123 109.791 106.9722 113.0013 109.5021 108.9273 109.4987 109.4536 106.2311 125.3547 115.9366 118.6907 113.3131 108.3203 108.5508 109.7311 109.8485 106.86 110.9067 111.166 111.4356 107.6067 107.6698 107.8846 113.5845 107.6739 109.1363 109.4738 109.6599 107.0948 125.2112 118.54 116.2362 112.7592 109.9868 107.8944 109.8156 109.4959 106.6882 112.0068 109.7803 109.6705 109.165 109.7704 106.2828 125.0434 116.1135 118.8431 125.7372 115.6511 118.6104 113.3457 111.5035 110.0987 108.3105 107.5956 105.6233 121.4111 111.0229 127.5585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 46 5 5 5 19 19 19 20 20 20 4 4 4 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 25 25 26 26 5 5 5 27 27 27 28 28 28 6 6 29 29 12 12 12 30 30 30 31 31 31 11 11 30 30 31 31 9 9 35 35 36 36 16 16 16 38 38 38 39 39 39 14 14 38 38 39 39 13 13 13 40 40 40 41 41 41 11 11 42 42 14 14 44 44 45 1 1 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 2 17 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 10 27 28 10 27 28 10 27 28 12 29 12 29 12 29 32 33 34 32 33 34 32 33 34 9 37 9 37 15 35 36 15 35 36 15 35 36 8 37 8 37 8 37 16 42 16 42 16 42 17 40 41 17 40 41 17 40 41 15 43 15 43 15 43 18 44 45 18 44 45 18 44 45 13 43 13 43 1 2 1 2 1 0.0603 -179.0115 177.7834 -60.5964 55.6177 -60.3024 61.3178 177.5319 55.3654 176.9856 -66.8003 -179.4104 58.5205 -57.4274 58.8981 -63.1711 -179.119 -57.1539 -179.223 64.8291 -69.7693 168.7847 52.5571 168.3915 46.9455 -69.2822 52.521 -68.925 174.8474 179.797 -57.8573 57.9227 -57.9358 64.4099 -179.81 57.8057 -179.8486 -64.0685 109.3845 -69.0415 -129.557 52.017 -12.503 169.071 60.1636 -59.5146 -179.8995 -62.1839 178.1378 57.7529 -178.2584 62.0633 -58.3215 -177.893 0.7656 0.4935 179.1521 59.5738 -179.0344 -63.1137 -62.4274 58.9644 174.885 -178.1095 -56.7177 59.2029 108.9091 -69.7771 -129.8803 51.4335 -12.683 168.6307 -123.749 56.1883 115.8704 -64.1924 -1.3504 178.5869 64.1665 -57.2759 -173.6982 -58.7736 179.7839 63.3617 -174.7842 63.7734 -52.6489 -122.9967 56.5685 0.0389 179.6041 116.8708 -63.5641 -174.5799 62.8842 -54.0133 -52.7842 -175.32 67.7825 63.3418 -59.194 -176.0916 179.7976 0.244 -0.1381 -179.6916 -172.2253 8.7741 -47.9363 133.063 65.801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1699999999999 AuxInfo=1/0/N:10,7,5,3,4,6,8,12,9,11,15,16,13,14,17,18,1,2/CRV:7.3,8.3,11.3,12.3,16.3,18.1/rA:46OO1CCCCCC3CCCC3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s7;s9;s8s9;;s13;s11;s13s15;s14;s1s2s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s16;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.234497 0.000000 3.453728 4.208269 0.000000 4.384048 5.580756 1.534721 0.000000 4.180008 4.317035 1.533734 2.536807 0.000000 4.512960 6.075348 2.545348 1.537522 3.908161 0.000000 4.100069 3.433360 2.540379 3.904780 1.535030 5.085282 0.000000 5.260784 6.563445 3.144738 2.516573 4.506578 1.500600 5.501192 0.000000 6.344435 7.278496 4.882216 4.818571 6.171214 3.901223 6.710129 2.501963 0.000000 5.382832 4.395043 3.898684 5.069953 2.533716 6.403661 1.527286 6.848894 8.083866 0.000000 6.374267 6.830667 4.976642 5.331987 6.052255 4.775190 6.265159 3.482373 1.539265 7.560114 0.000000 5.120967 6.328409 3.694342 3.533103 5.121688 2.498032 5.813348 1.335882 1.500844 7.251272 2.512911 0.000000 4.880769 4.414930 5.471393 6.606701 6.236306 6.414614 5.620965 5.879140 4.906571 6.842108 3.896590 4.892177 0.000000 3.713957 2.907237 4.826742 6.132886 5.419432 6.171183 4.640403 5.988544 5.650196 5.830266 4.833569 5.235423 1.535621 0.000000 5.607078 5.904986 5.031663 5.688581 6.114895 5.158264 6.057632 4.153580 2.522931 7.409202 1.499767 3.000799 2.499721 3.580498 0.000000 5.154326 4.982322 4.788603 5.768901 5.632151 5.554812 5.265656 4.783227 3.659251 6.533974 2.494063 3.824750 1.500377 2.508624 1.336147 0.000000 2.349854 2.467407 3.922612 5.087473 4.771593 5.008370 4.336411 5.075552 5.203845 5.713116 4.797690 4.436650 2.536030 1.532536 3.697186 3.036142 0.000000 1.382869 1.207957 3.683050 4.935715 4.217714 5.176449 3.684416 5.622039 6.295094 4.935672 5.991867 5.299204 3.858976 2.504113 5.058197 4.326937 1.494800 0.000000 2.363012 3.429913 1.108618 2.174382 2.179389 2.784764 2.787068 3.562571 5.171272 4.214345 5.290235 3.879215 5.168205 4.340043 5.058828 4.760001 3.210733 2.785935 0.000000 3.802574 4.325800 1.108042 2.171426 2.178871 2.759627 2.769407 2.792767 4.049267 4.183361 3.946978 3.072000 4.662770 4.257334 4.039338 3.806972 3.570910 3.726395 1.769061 0.000000 4.484744 5.802070 2.175212 1.107013 2.783269 2.170510 4.213987 3.451096 5.838855 5.218580 6.411539 4.486175 7.435448 6.800958 6.693379 6.723795 5.651887 5.244496 2.523837 3.089188 0.000000 5.401969 6.380596 2.177521 1.107023 2.755374 2.179078 4.183932 2.697547 4.920569 5.162994 5.397702 3.859546 7.124996 6.773139 6.000999 6.119217 5.891623 5.815910 3.093172 2.548328 1.766568 0.000000 4.297824 4.597717 2.176982 2.778860 1.106638 4.216506 2.174564 5.103547 7.010663 2.777261 7.030354 5.836411 7.113187 6.168154 7.068348 6.611312 5.377926 4.580851 2.537479 3.096226 2.565984 3.084042 0.000000 5.238043 5.318521 2.175363 2.759281 1.107177 4.187425 2.173498 4.591824 6.231893 2.748812 6.093750 5.333774 6.776248 6.132443 6.392585 5.980929 5.617236 5.222453 3.095799 2.547898 3.101858 2.513898 1.763914 0.000000 5.332201 7.037389 3.488582 2.175342 4.700656 1.110022 6.001680 2.137864 4.524122 7.232468 5.597964 3.226623 7.467966 7.244972 6.093358 6.596511 6.029862 6.140993 3.722653 3.817033 2.407772 2.584857 4.833046 4.888596 0.000000 3.697943 5.500175 2.726321 2.177146 4.176322 1.109123 5.163545 2.166535 4.143216 6.564633 4.974494 2.644864 6.029766 5.684383 5.049175 5.396745 4.366693 4.507094 2.503409 2.996057 2.572741 3.093278 4.417410 4.705975 1.764255 0.000000 3.251247 2.404394 2.795155 4.224374 2.183155 5.242191 1.109746 5.783697 6.955242 2.166604 6.543615 5.966296 5.339090 4.138640 6.104710 5.257375 3.721294 2.795218 2.582321 3.117873 4.427655 4.749345 2.533969 3.096754 6.173739 5.083150 0.000000 4.381485 3.564725 2.760218 4.186411 2.177631 5.182980 1.107228 5.295753 6.118927 2.167234 5.473143 5.425331 4.825488 4.031978 5.250335 4.380976 4.004395 3.712091 3.094598 2.526175 4.741792 4.382499 3.092630 2.550139 6.186257 5.295633 1.766801 0.000000 6.226044 7.396371 3.670996 2.867291 4.812648 2.191866 5.895692 1.089812 2.764393 7.112976 3.719233 2.124832 6.598860 6.791321 4.699872 5.359437 6.004987 6.533352 4.318652 3.299809 3.787804 2.606978 5.424307 4.643350 2.507684 3.104592 6.350981 5.662736 0.000000 6.755465 7.803859 5.750157 5.654578 7.113902 4.548062 7.618495 3.263114 1.109491 9.036337 2.184608 2.142444 5.144736 6.014852 2.795984 4.086536 5.553539 6.748886 5.889819 4.970171 6.609968 5.856111 7.911034 7.255188 5.061435 4.613238 7.757753 7.035305 3.614296 0.000000 7.202403 8.144331 5.308057 5.019076 6.504951 4.151247 7.181605 2.656779 1.108813 8.468733 2.170565 2.164700 5.887898 6.626760 3.467427 4.545573 6.197935 7.202871 5.771343 4.517786 6.035508 4.895026 7.330369 6.389518 4.597778 4.633214 7.562268 6.609076 2.469138 1.765422 0.000000 5.515090 4.691791 4.233678 5.239659 2.798371 6.642673 2.182713 7.296001 8.774005 1.095766 8.388078 7.810632 7.666245 6.548752 8.237697 7.412618 6.256986 5.279257 4.453720 4.759143 5.154166 5.384213 2.588914 3.095387 7.367536 6.769099 2.540134 3.090775 7.577514 9.710732 9.149591 0.000000 6.248972 5.370364 4.224328 5.228465 2.811742 6.612594 2.184187 6.930015 8.134701 1.095329 7.585777 7.415303 7.308339 6.471191 7.624871 6.813786 6.424221 5.811889 4.778316 4.404177 5.447578 5.086155 3.157909 2.573216 7.397022 6.943509 3.091598 2.532863 7.027509 9.150516 8.389171 1.767046 0.000000 5.693722 4.287283 4.709111 6.003743 3.490717 7.251231 2.175616 7.619686 8.623254 1.096175 7.944132 7.874410 6.753134 5.690155 7.644349 6.624588 5.810490 5.029375 4.890661 4.863248 6.197771 6.150444 3.779043 3.765781 8.139918 7.324573 2.491855 2.507056 7.934771 9.538739 9.078595 1.765121 1.767947 0.000000 7.439687 7.792790 6.035593 6.352497 7.039566 5.778629 7.201409 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6.973701 6.819949 6.420484 6.251683 5.047241 7.684671 4.200183 5.110600 1.108332 2.195335 2.686162 2.160006 2.807055 4.246577 5.716401 5.362525 7.953545 7.759336 7.800781 7.561876 7.836920 6.333252 6.020168 5.712553 7.028679 5.041368 6.087585 8.444905 8.229769 7.587041 4.699259 4.668976 4.429786 0.000000 5.881799 5.019813 6.212832 7.467105 6.708890 7.459752 5.858706 6.887781 5.774626 6.884055 4.571592 5.909823 1.109614 2.169012 3.246095 2.156875 3.502251 4.713471 5.978237 5.401787 8.280966 7.918537 7.611823 7.187587 8.544118 7.141319 5.588248 5.002434 7.526992 6.028837 6.679920 7.762670 7.351502 6.605310 4.994545 4.683353 5.430067 1.779315 0.000000 4.088312 2.738693 4.376894 5.820764 4.648903 6.163063 3.669685 6.074225 5.966868 4.752517 5.126520 5.485959 2.191459 1.106700 4.052375 2.790739 2.171508 2.744233 3.982318 3.896768 6.428213 6.405233 5.394040 5.350758 7.258843 5.788820 3.166491 3.099838 6.823289 6.478025 6.846123 5.480069 5.443591 4.555424 5.953738 4.926585 4.918172 3.108249 2.525200 0.000000 4.074989 2.980811 5.775129 7.110885 6.220253 7.197671 5.294786 7.111778 6.731542 6.328834 5.951764 6.316409 2.189798 1.106370 4.589658 3.499651 2.179067 2.834710 5.154232 5.349985 7.654787 7.827437 6.848011 7.015679 8.254765 6.608964 4.591804 4.845136 7.976307 6.978924 7.738396 6.939258 7.112357 6.028704 6.680262 6.043418 5.534194 2.551451 2.450512 1.770718 0.000000 5.943602 6.380556 5.840803 6.455449 6.981194 5.769691 6.899358 4.772293 2.889786 8.297545 2.231971 3.457687 2.789236 3.960179 1.103118 2.123818 3.975971 5.449498 5.726283 4.920842 7.404502 6.866165 7.888336 7.335816 6.658783 5.516876 6.789394 6.141360 5.370183 2.709160 3.890909 9.088057 8.615121 8.474491 2.606443 3.124119 3.123032 2.451469 3.514530 4.590247 4.729873 0.000000 5.594526 5.027404 4.210782 5.329365 4.776325 5.443835 4.318324 4.746985 3.964484 5.510182 2.770360 4.019928 2.227691 2.864110 2.121263 1.103072 3.500953 4.613805 4.364077 3.207313 6.276340 5.573119 5.816689 5.023568 6.517936 5.438498 4.448834 3.350797 5.210450 4.625749 4.682080 6.442324 5.737393 5.598394 3.489085 2.421864 3.914198 3.124511 2.596959 2.651127 3.852104 3.097862 0.000000 2.564753 3.224162 5.018987 5.954715 6.010557 5.583738 5.693058 5.587829 5.421991 7.072210 5.216733 4.742437 2.858991 2.201507 3.986859 3.540287 1.106922 2.137107 4.218306 4.699760 6.458653 6.837225 6.537873 6.871334 6.519574 4.776753 4.992115 5.424477 6.607257 5.474546 6.492265 7.532626 7.830772 7.156052 6.080743 5.579737 3.728016 2.651595 3.827909 3.103432 2.535496 3.835363 4.193498 0.000000 2.691226 3.121554 3.358104 4.358688 4.427898 4.157582 4.295827 4.130098 4.311063 5.782369 4.116461 3.463727 2.768106 2.185001 3.206792 2.718964 1.108673 2.129071 2.735580 2.940332 4.994677 5.160055 5.078483 5.203144 5.196461 3.559328 3.819133 3.985153 5.096036 4.684629 5.282331 6.308600 6.414568 6.044407 5.134185 4.232378 2.627975 3.084370 3.800890 2.563549 3.098233 3.508388 3.037349 1.765060 0.000000 0.996053 2.385914 4.580801 5.312178 5.201840 5.401682 5.149907 6.283520 7.429438 6.267535 7.585487 6.169196 5.816884 4.510721 6.773505 6.214846 3.272922 1.970385 3.473746 5.057876 5.179960 6.379859 5.095810 6.290356 6.081980 4.488818 4.200367 5.589447 7.307232 7.733753 8.290097 6.190220 7.214108 6.548674 8.643236 7.609762 5.288018 6.005042 6.661919 4.669214 4.699067 6.920305 6.360538 3.501423 3.580927 0.000000 0.3271624 0.2731756 0.2105860 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= 233 233 233 233 233 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 13530 NPrTT= 66892 LenC2= 12301 LenP2D= 38295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.33D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 231 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -775.349587354440 -775.452729412249 -0.103142057809 -775.761406412056 -0.308676999807 -774.766672411806 0.994734000250 -775.748464503794 -0.981792091987 -775.863226119312 -0.114761615518 -775.863520246532 -0.000294127221 -775.863778546087 -0.000258299554 -775.863790446288 -0.000011900202 -775.863820344900 -0.000029898612 -775.863820314993 0.000000029907 -775.863820714846 -0.000000399853 -775.863820837421 -0.000000122575 -775.863820858119 -0.000000020697 -775.863820859529 -0.000000001410 -775.863820859657 -0.000000000128 -775.863820859692 -0.000000000035 -775.863820860 17 7.724905505246e+02 -4.561972446066e+03 1.635432376549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907031. IVT= 188562 IEndB= 188562 NGot= 939524096 MDV= 548272974 LenX= 548272974 LenY= 548216837 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.64638212e-01 2.52566034e-02 -2.33704293e-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 8 8 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 1 1 1 1 1 1 1 -0.011438791 -0.010267829 -0.027776826 0.054518253 0.011935794 0.041682236 -0.000141853 -0.004124722 -0.000867395 0.002909323 -0.000763632 -0.003505176 -0.001390376 0.004868416 0.001741585 -0.000235016 -0.004978812 -0.010935627 0.003120851 0.000954406 -0.001988852 0.012231418 -0.008785783 -0.013686778 -0.011138752 -0.003627331 0.000827234 0.003567734 0.004074480 0.003772263 -0.007213421 -0.002810405 0.009406424 -0.016320003 0.010813003 0.007828374 0.000627190 0.010846688 0.006042737 0.007004575 0.004725296 0.003121345 -0.012403620 -0.015325772 0.001811967 0.012073554 0.016367837 -0.000068512 -0.010342876 0.002054348 0.006570629 -0.038590409 -0.006439149 -0.033018105 -0.000265254 -0.002450943 -0.000505291 -0.000429668 -0.000819138 0.001415436 0.002152279 0.000011176 -0.000552181 -0.000989590 -0.000914904 0.001573577 0.001804131 -0.000163774 -0.001907251 -0.001387909 -0.000848125 0.001700567 -0.000235934 -0.001679855 0.000402413 -0.000527639 0.000781133 0.002629981 -0.000465918 -0.002600829 0.001224097 -0.002096220 -0.000221694 0.000878412 -0.006183808 -0.003247184 0.005000218 -0.000022759 0.002444453 0.001249717 0.002188738 -0.000693548 -0.000992128 0.004102308 -0.003099398 -0.004890016 -0.003094938 -0.005193870 0.004338285 0.003778848 0.003939762 0.003945961 -0.002473579 -0.000235107 -0.000831806 0.000615273 0.002303915 -0.001385730 0.006078628 0.001869711 -0.005563272 -0.001334630 -0.002114801 -0.000739288 0.002237955 -0.000206199 -0.000238677 -0.001652023 0.000010416 -0.001582893 -0.000209446 -0.000792129 -0.000503399 -0.000243927 0.007544363 -0.003853798 0.000034248 -0.007089546 0.003610210 0.003556509 -0.001477658 0.000814491 0.006283476 0.003379481 0.000123782 0.001943066 0.002047458 0.003681063 0.054518253 0.009212877 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -775.877828678614 -775.877899138334 -0.000070459720 -775.877992633729 -0.000093495395 -775.877992652753 -0.000000019024 -775.877992764036 -0.000000111283 -775.877993075598 -0.000000311562 -775.877993140798 -0.000000065200 -775.877993143782 -0.000000002984 -775.877993143849 -0.000000000067 -775.877993143883 -0.000000000034 -775.877993144 10 7.716823723442e+02 -4.499066436023e+03 1.604429051848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907031. IVT= 188562 IEndB= 188562 NGot= 939524096 MDV= 548272974 LenX= 548272974 LenY= 548216837 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 -18.809692 -18.767678 -10.037667 -9.913655 -9.899942 -9.899744 -9.898293 -9.897636 -9.897440 -9.896773 -9.892241 -9.891190 -9.889811 -9.886092 -9.878973 -9.878888 -9.878133 -9.871399 -1.015249 -0.935178 -0.743396 -0.732006 -0.719974 -0.702781 -0.685858 -0.663107 -0.639104 -0.615503 -0.581939 -0.563215 -0.541564 -0.517580 -0.506841 -0.503166 -0.494708 -0.481572 -0.446225 -0.433348 -0.418197 -0.413699 -0.407831 -0.403693 -0.389295 -0.386636 -0.380065 -0.368362 -0.365329 -0.356037 -0.353960 -0.345203 -0.339300 -0.333320 -0.327244 -0.321753 -0.319387 -0.311424 -0.309044 -0.298352 -0.294318 -0.289953 -0.284670 -0.279368 -0.276888 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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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|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 1.13238 0.85934 0.95455 0.89395 1.15215 1.24035 1.04764 0.37105 0.49060 0.28006 1.13254 0.85915 0.97656 0.85776 1.09382 1.04083 1.23972 0.24042 0.38197 0.41828 1.17430 0.81418 0.72351 0.62494 0.88579 0.87709 0.89211 0.10599 0.12498 0.12625 1.17433 0.81422 0.72464 0.62450 0.87202 0.88057 0.89068 0.11210 0.15817 0.13606 1.17432 0.81423 0.72449 0.61184 0.88275 0.87789 0.88850 0.11208 0.13706 0.12250 1.17429 0.81420 0.72419 0.66445 0.86303 0.91806 0.88316 0.09161 0.19013 0.15078 1.17430 0.81425 0.72318 0.61811 0.87916 0.88381 0.88848 0.10266 0.14584 0.12828 1.17449 0.81409 0.75600 0.48214 0.84028 0.92500 0.80554 0.14748 0.07239 0.17843 1.17430 0.81422 0.72577 0.65545 0.88462 0.91583 0.86024 0.15418 0.20216 0.09922 1.17427 0.81436 0.72484 0.68550 0.88948 0.90713 0.90172 0.17973 0.21376 0.20645 1.17431 0.81422 0.72704 0.64643 0.91203 0.87806 0.86883 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0.50357 0.21961 0.47357 0.15257 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 O O 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 H H H H H H H -0.422081 -0.241045 -0.349137 -0.387278 -0.345654 -0.473903 -0.358082 -0.195825 -0.485997 -0.697222 -0.454771 -0.140280 -0.471743 -0.379679 -0.185906 -0.176002 -0.473172 0.184164 0.184347 0.203544 0.198587 0.193020 0.182279 0.179934 0.201331 0.205787 0.224336 0.180427 0.221548 0.199974 0.209365 0.209167 0.204795 0.216825 0.206285 0.215255 0.219711 0.198413 0.214401 0.223850 0.219526 0.223091 0.222788 0.244354 0.276814 0.373861 0.00000 -5.80578552e-01 1.92388496e-02 -1.71258529e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4757 0.0489 -0.4353 1.5393 -117.7434 -108.4838 -111.2188 -2.7720 -6.5134 -0.4311 -5.2614 3.9982 1.2632 -2.7720 -6.5134 -0.4311 -53.4774 35.5002 -39.7442 -15.3601 -3.7484 -24.3495 25.3842 6.8108 -12.7023 7.4800 -3859.4455 -2908.0332 -1485.5312 -2.7632 -153.6156 88.6629 -129.3428 -111.5493 -138.0286 -1151.8805 -839.3680 -747.1626 -73.2977 -9.4272 54.5009 0 -775.8779931 9.277E-9 1.402E-5 -3.9117051,2.9725351,0.9391701,-2.0608806,-4.8425243,-0.3205293 C01 [X(C16H28O2)] -0.5805786 0.0192388 -0.1712585 @ 0.000032854 0.000017569 0.000058255 -0.000038729 -0.000000740 -0.000035529 0.000025808 0.000013658 0.000014336 -0.000003887 -0.000016856 -0.000002395 -0.000001861 0.000003331 -0.000001751 0.000019431 0.000009346 0.000008373 0.000002108 0.000000341 0.000000045 -0.000002637 0.000025602 0.000030095 0.000004876 -0.000005495 0.000011848 -0.000003150 0.000003868 -0.000001577 -0.000008308 -0.000018692 -0.000047348 0.000012500 -0.000030668 -0.000016552 -0.000021182 -0.000000176 -0.000014868 -0.000002882 -0.000000397 0.000001759 0.000026609 0.000025668 0.000009092 -0.000030575 0.000002246 0.000009836 0.000033787 0.000015661 -0.000032886 -0.000022891 -0.000008879 0.000007361 0.000000802 -0.000011678 -0.000007706 -0.000005819 -0.000003640 0.000002149 -0.000004726 0.000001197 0.000004350 0.000014402 -0.000001269 0.000004236 0.000005977 0.000006143 0.000010367 0.000009691 0.000004794 0.000001361 0.000000442 0.000009375 -0.000007894 0.000008132 0.000002735 -0.000002028 0.000003719 0.000013235 -0.000000331 -0.000006314 0.000003887 0.000004472 0.000020896 -0.000012316 0.000000285 0.000007133 -0.000014159 -0.000000410 -0.000003777 -0.000012602 -0.000004548 -0.000000304 0.000013194 0.000009083 0.000007721 0.000014320 -0.000000995 -0.000003153 0.000007568 -0.000001556 -0.000002443 -0.000009916 -0.000000961 -0.000002971 -0.000013584 -0.000002226 -0.000011061 0.000000829 -0.000008387 -0.000003921 0.000003500 0.000002775 -0.000013148 -0.000004389 -0.000003377 -0.000000380 0.000001801 0.000009143 -0.000009250 -0.000011345 -0.000008408 -0.000000835 -0.000018953 -0.000002882 -0.000008737 -0.000004104 -0.000002475 -0.000027118 -0.000003325 0.000003919 0.000001212 0.000002808 0.000012925 0.000001961 0.000000509 -0.000008974 224.1699999999999 AuxInfo=1/0/N:10,7,5,3,4,6,8,12,9,11,15,16,13,14,17,18,1,2/CRV:7.3,8.3,11.3,12.3,16.3,18.1/rA:46OO1CCCCCC3CCCC3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s7;s9;s8s9;;s13;s11;s13s15;s14;s1s2s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s16;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000194160 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:10,7,5,3,4,6,8,12,9,11,15,16,13,14,17,18,1,2/CRV:7.3,8.3,11.3,12.3,16.3,18.1/rA:46OO1CCCCCC3CCCC3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s7;s9;s8s9;;s13;s11;s13s15;s14;s1s2s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s16;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22041.inp" -scrdir="/scratch/" chk=000194160-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 000194160 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 16 16 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 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000346 0.000082 0.112590 0.025518 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.998990e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1347.0770333113 236 544 236 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 46 46 46 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 0 224.1699999999999 AuxInfo=1/0/N:10,7,5,3,4,6,8,12,9,11,15,16,13,14,17,18,1,2/CRV:7.3,8.3,11.3,12.3,16.3,18.1/rA:46OO1CCCCCC3CCCC3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s7;s9;s8s9;;s13;s11;s13s15;s14;s1s2s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s16;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320158 0.000000 4.270887 4.386212 0.000000 5.045576 5.667760 1.544182 0.000000 5.099783 4.586176 1.545191 2.586725 0.000000 4.961433 6.099623 2.589459 1.558554 3.978090 0.000000 5.044473 3.849823 2.580055 3.966769 1.546284 5.168934 0.000000 5.654621 6.638700 3.192619 2.563248 4.580344 1.516139 5.581909 0.000000 6.570256 7.348297 4.907874 4.877385 6.192540 3.973873 6.715590 2.552789 0.000000 6.315968 4.827123 3.959436 5.163548 2.576873 6.515641 1.543891 6.967716 8.121471 0.000000 6.704486 7.009870 5.025521 5.416991 6.075345 4.886044 6.265910 3.583582 1.563990 7.584185 0.000000 5.380740 6.362566 3.723397 3.579743 5.156199 2.555593 5.843720 1.359227 1.514856 7.313112 2.572182 0.000000 4.972776 4.451510 5.441386 6.617179 6.131568 6.493929 5.468690 5.967579 4.980786 6.674387 3.975153 4.966072 0.000000 3.783586 2.922454 4.830177 6.143045 5.382490 6.216257 4.595296 6.058101 5.712380 5.781360 4.949277 5.281896 1.553682 0.000000 5.844759 6.035240 5.080934 5.779134 6.115623 5.297093 6.022057 4.275762 2.575973 7.380568 1.514605 3.094574 2.559699 3.669348 0.000000 5.349593 5.068655 4.711249 5.732630 5.505329 5.573024 5.111021 4.817812 3.687229 6.392988 2.550535 3.835502 1.515945 2.556239 1.359118 0.000000 2.408152 2.482646 4.166765 5.283923 5.018551 5.172311 4.604730 5.232387 5.289802 5.974368 4.954008 4.535889 2.564903 1.540012 3.815798 3.104273 0.000000 1.407642 1.251287 4.064533 5.197449 4.683316 5.331552 4.251928 5.793231 6.406816 5.492650 6.213426 5.399966 3.923998 2.551082 5.222518 4.454992 1.513125 0.000000 3.176737 3.496638 1.111116 2.173551 2.179654 2.826626 2.814674 3.599396 5.195510 4.252499 5.340242 3.906713 5.132423 4.303395 5.114209 4.673812 3.409905 3.088286 0.000000 4.556421 4.572091 1.109257 2.176312 2.180992 2.791863 2.803545 2.827565 4.051864 4.244227 3.982006 3.079607 4.656113 4.312754 4.078820 3.744639 3.851663 4.144657 1.777720 0.000000 5.112191 5.816078 2.179373 1.109316 2.838803 2.186910 4.275673 3.495622 5.902623 5.311932 6.496001 4.534770 7.420463 6.769026 6.778525 6.668273 5.806784 5.444551 2.509092 3.091841 0.000000 6.104209 6.540597 2.182070 1.110071 2.802991 2.191795 4.247334 2.756479 4.991153 5.267206 5.491821 3.913330 7.147942 6.815845 6.094866 6.102887 6.123235 6.140242 3.092872 2.553102 1.777108 0.000000 5.196538 4.780608 2.183820 2.826394 1.110608 4.288954 2.180186 5.181640 7.048478 2.803600 7.067472 5.883656 7.003611 6.099814 7.083554 6.484639 5.588718 4.978105 2.532250 3.098689 2.625811 3.126314 0.000000 6.145896 5.629903 2.180532 2.813844 1.110716 4.255970 2.181299 4.672085 6.255393 2.803876 6.113543 5.369973 6.680197 6.124591 6.387879 5.865723 5.882722 5.706759 3.096127 2.541849 3.169691 2.572660 1.776211 0.000000 5.729888 7.032592 3.521147 2.182672 4.761045 1.109274 6.077084 2.154431 4.622744 7.335464 5.721866 3.305926 7.564753 7.293190 6.251811 6.629180 6.185471 6.264828 3.764362 3.837261 2.422183 2.570328 4.901416 4.943531 0.000000 4.019058 5.442450 2.772683 2.186901 4.241865 1.108258 5.245781 2.159807 4.201724 6.667215 5.077831 2.688905 6.111845 5.708291 5.191061 5.408858 4.484237 4.565664 2.554860 3.032452 2.572598 3.099839 4.485393 4.767561 1.782259 0.000000 4.160019 2.786555 2.810680 4.257942 2.182812 5.296565 1.108640 5.823964 6.921199 2.180667 6.509011 5.958143 5.142513 4.019608 6.035855 5.058943 3.921656 3.324721 2.588906 3.123281 4.463845 4.784871 2.539710 3.097495 6.228443 5.138986 0.000000 5.298727 4.078522 2.802891 4.243125 2.176766 5.264426 1.110539 5.371285 6.110345 2.181499 5.459080 5.449034 4.698656 4.063378 5.204516 4.241161 4.333707 4.342818 3.139010 2.568277 4.797029 4.435929 3.093095 2.531025 6.255514 5.382479 1.775006 0.000000 6.710109 7.557792 3.764085 2.969477 4.945004 2.231240 6.029050 1.103084 2.775434 7.295577 3.791108 2.122240 6.690599 6.894056 4.795032 5.402291 6.204292 6.785446 4.395735 3.368395 3.895309 2.731416 5.565604 4.786242 2.529252 3.120569 6.442122 5.777272 0.000000 6.827328 7.800236 5.778683 5.721175 7.135316 4.631326 7.615551 3.310551 1.110042 9.061769 2.183957 2.159256 5.214760 6.045853 2.833372 4.107715 5.564299 6.759952 5.916228 4.972823 6.683342 5.934685 7.952223 7.280315 5.185769 4.682100 7.713175 7.017574 3.618883 0.000000 7.479268 8.236354 5.319776 5.065206 6.520986 4.200115 7.184186 2.685964 1.107310 8.510049 2.184982 2.158705 5.956803 6.693556 3.507630 4.574773 6.300221 7.344312 5.782245 4.503782 6.092693 4.954790 7.364384 6.408515 4.671156 4.666959 7.526771 6.592342 2.453348 1.780821 0.000000 6.406031 5.009246 4.284814 5.329421 2.845575 6.748657 2.197164 7.412816 8.818802 1.106613 8.420947 7.873073 7.484847 6.453201 8.215310 7.262545 6.467539 5.751221 4.473033 4.811171 5.244885 5.490182 2.619423 3.169465 7.468750 6.859588 2.546224 3.107886 7.767708 9.744001 9.202553 0.000000 7.205553 5.834436 4.283781 5.321764 2.844604 6.727720 2.200641 7.064889 8.197890 1.106870 7.636977 7.497054 7.187733 6.483062 7.624960 6.717981 6.729956 6.400505 4.818280 4.472722 5.536962 5.191096 3.165060 2.618437 7.495886 7.049332 3.109115 2.549714 7.226692 9.203821 8.454599 1.786269 0.000000 6.590822 4.784123 4.777156 6.100667 3.539480 7.365025 2.203059 7.731912 8.639150 1.105572 7.941575 7.923506 6.551438 5.633223 7.583164 6.463101 6.062878 5.602006 4.940977 4.928214 6.296741 6.256655 3.819872 3.819680 8.246973 7.431706 2.525179 2.529004 8.106109 9.537482 9.098689 1.785941 1.788593 0.000000 7.742129 8.004786 6.091950 6.435680 7.078149 5.872397 7.224210 4.482796 2.175914 8.471886 1.110732 3.500450 4.571615 5.745883 2.156257 3.233492 5.894472 7.220522 6.444296 5.034668 7.526124 6.416719 8.094178 7.031209 6.632238 6.108529 7.510850 6.352135 4.521974 2.478624 2.465956 9.357182 8.452882 8.780654 0.000000 6.806381 6.864114 4.496565 4.960709 5.354858 4.727871 5.545484 3.504377 2.192213 6.768331 1.106740 2.845220 4.184180 4.993369 2.155649 2.668406 5.101807 6.218744 4.994343 3.413413 6.061857 4.888791 6.394284 5.260145 5.599191 5.079824 5.943717 4.702592 3.562666 3.094742 2.503104 7.638974 6.716005 7.157401 1.783622 0.000000 4.441784 5.585473 3.697545 3.791821 5.181975 2.775953 5.715799 2.119456 2.232500 7.243935 2.987814 1.101689 4.393820 4.566446 2.949923 3.541119 3.642933 4.525071 3.562210 3.149572 4.628083 4.387714 5.850436 5.611315 3.612000 2.453818 5.624949 5.374206 3.094963 2.535603 3.119865 7.762926 7.586286 7.778574 3.968400 3.390737 0.000000 5.099033 4.951383 6.120168 7.164394 6.973701 6.819949 6.420484 6.251683 5.047241 7.684671 4.200183 5.110600 1.108332 2.195336 2.686162 2.160006 2.807055 4.246577 5.716401 5.362525 7.953545 7.759336 7.800781 7.561875 7.836919 6.333252 6.020168 5.712552 7.028679 5.041368 6.087584 8.444905 8.229770 7.587041 4.699259 4.668975 4.429786 0.000000 5.881798 5.019813 6.212832 7.467104 6.708890 7.459751 5.858705 6.887781 5.774626 6.884054 4.571592 5.909823 1.109614 2.169011 3.246095 2.156875 3.502251 4.713471 5.978236 5.401787 8.280966 7.918537 7.611823 7.187587 8.544117 7.141318 5.588248 5.002433 7.526992 6.028838 6.679920 7.762669 7.351501 6.605309 4.994545 4.683353 5.430067 1.779316 0.000000 4.088312 2.738693 4.376894 5.820764 4.648904 6.163063 3.669684 6.074225 5.966868 4.752517 5.126521 5.485959 2.191459 1.106700 4.052375 2.790739 2.171509 2.744232 3.982318 3.896768 6.428214 6.405234 5.394040 5.350758 7.258843 5.788820 3.166491 3.099838 6.823289 6.478025 6.846123 5.480069 5.443591 4.555424 5.953738 4.926585 4.918173 3.108249 2.525200 0.000000 4.074988 2.980811 5.775128 7.110884 6.220253 7.197670 5.294785 7.111778 6.731542 6.328834 5.951764 6.316408 2.189797 1.106369 4.589659 3.499651 2.179067 2.834710 5.154231 5.349984 7.654787 7.827437 6.848010 7.015678 8.254764 6.608964 4.591803 4.845135 7.976307 6.978924 7.738396 6.939257 7.112356 6.028703 6.680262 6.043418 5.534195 2.551451 2.450512 1.770718 0.000000 5.943602 6.380557 5.840803 6.455449 6.981194 5.769691 6.899358 4.772293 2.889786 8.297545 2.231971 3.457687 2.789237 3.960180 1.103118 2.123818 3.975971 5.449498 5.726284 4.920842 7.404503 6.866165 7.888337 7.335816 6.658783 5.516876 6.789394 6.141360 5.370183 2.709160 3.890909 9.088057 8.615121 8.474491 2.606444 3.124119 3.123032 2.451468 3.514531 4.590247 4.729873 0.000000 5.594526 5.027404 4.210782 5.329364 4.776325 5.443835 4.318324 4.746985 3.964483 5.510182 2.770360 4.019928 2.227692 2.864110 2.121264 1.103072 3.500953 4.613805 4.364077 3.207313 6.276341 5.573119 5.816689 5.023568 6.517935 5.438497 4.448834 3.350797 5.210449 4.625750 4.682080 6.442324 5.737392 5.598393 3.489085 2.421864 3.914198 3.124511 2.596959 2.651128 3.852104 3.097863 0.000000 2.564753 3.224162 5.018987 5.954715 6.010557 5.583738 5.693058 5.587828 5.421991 7.072210 5.216733 4.742437 2.858990 2.201507 3.986859 3.540287 1.106922 2.137108 4.218306 4.699760 6.458653 6.837225 6.537873 6.871334 6.519574 4.776753 4.992115 5.424477 6.607256 5.474546 6.492264 7.532626 7.830772 7.156052 6.080743 5.579736 3.728016 2.651595 3.827908 3.103432 2.535496 3.835362 4.193498 0.000000 2.691226 3.121554 3.358104 4.358687 4.427899 4.157582 4.295827 4.130098 4.311063 5.782369 4.116461 3.463727 2.768106 2.185001 3.206793 2.718964 1.108672 2.129070 2.735580 2.940332 4.994678 5.160056 5.078483 5.203144 5.196460 3.559328 3.819133 3.985154 5.096036 4.684630 5.282331 6.308600 6.414568 6.044408 5.134185 4.232378 2.627976 3.084370 3.800890 2.563549 3.098232 3.508388 3.037350 1.765060 0.000000 0.996052 2.385913 4.580801 5.312177 5.201840 5.401681 5.149907 6.283520 7.429438 6.267535 7.585486 6.169195 5.816883 4.510721 6.773505 6.214845 3.272921 1.970384 3.473745 5.057875 5.179960 6.379858 5.095810 6.290356 6.081980 4.488817 4.200366 5.589446 7.307231 7.733753 8.290096 6.190219 7.214108 6.548674 8.643235 7.609761 5.288018 6.005042 6.661918 4.669214 4.699067 6.920305 6.360538 3.501423 3.580926 0.000000 C16H28O2 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 0 224.1699999999999 AuxInfo=1/0/N:10,7,5,3,4,6,8,12,9,11,15,16,13,14,17,18,1,2/CRV:7.3,8.3,11.3,12.3,16.3,18.1/rA:46OO1CCCCCC3CCCC3CCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s7;s9;s8s9;;s13;s11;s13s15;s14;s1s2s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s12;s13;s13;s14;s14;s15;s16;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3271624 0.2731756 0.2105861 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= 13530 NPrTT= 66892 LenC2= 12301 LenP2D= 38295. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.33D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 230 230 230 232 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -775.382611658085 -775.442636525582 -0.060024867497 -775.726496469371 -0.283859943789 -774.354827587923 1.371668881448 -775.723280132534 -1.368452544612 -775.876478985440 -0.153198852906 -775.877092297801 -0.000613312361 -775.877721108342 -0.000628810541 -775.877747816456 -0.000026708114 -775.877889387408 -0.000141570952 -775.877886313812 0.000003073596 -775.877890139230 -0.000003825418 -775.877890118212 0.000000021018 -775.877890178864 -0.000000060653 -775.877890183724 -0.000000004859 -775.877890184049 -0.000000000325 -775.877890184079 -0.000000000031 -775.877890184052 0.000000000028 -775.877890184 18 7.716830396673e+02 -4.499067513418e+03 1.604429550256e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907431. IVT= 188962 IEndB= 188962 NGot= 939524096 MDV= 548272574 LenX= 548272574 LenY= 548216437 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= 27966 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397731713. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 2.33D+02 6.67D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.03D+02 2.49D+00. 138 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 1.87D-01 4.01D-02. 138 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 7.09D-05 7.28D-04. 57 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 3.64D-09 4.32D-06. 3 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 1.38D-13 4.18D-08. 1 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.18D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 613 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.889 -0.689 181.285 1.498 -11.592 156.986 324.227 -0.519 291.483 15.224 -13.374 259.932 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4170.300S 2017-10-21T12:02:38.000+02:00 -18.80969 -18.76766 -10.03765 -9.91365 -9.89994 -9.89974 -9.89827 -9.89764 -9.89742 -9.89678 -9.89223 -9.89119 -9.88980 -9.88608 -9.87897 -9.87888 -9.87812 -9.87139 -1.01524 -0.93517 -0.74339 -0.73200 -0.71997 -0.70278 -0.68585 -0.66311 -0.63910 -0.61550 -0.58194 -0.56321 -0.54156 -0.51758 -0.50684 -0.50316 -0.49470 -0.48157 -0.44622 -0.43334 -0.41819 -0.41369 -0.40783 -0.40369 -0.38929 -0.38663 -0.38006 -0.36836 -0.36533 -0.35603 -0.35396 -0.34520 -0.33930 -0.33331 -0.32724 -0.32175 -0.31939 -0.31142 -0.30904 -0.29835 -0.29432 -0.28995 -0.28467 -0.27937 -0.27688 -0.27360 -0.26898 -0.26433 -0.26299 -0.23343 -0.21396 -0.20294 -0.05197 -0.01685 -0.01136 0.03569 0.06941 0.07640 0.08449 0.09489 0.10197 0.10340 0.10927 0.11553 0.11652 0.12814 0.13173 0.13578 0.13853 0.14158 0.14626 0.15476 0.15848 0.15955 0.16423 0.16446 0.16819 0.17708 0.17956 0.18170 0.18711 0.18815 0.19160 0.19592 0.19712 0.20197 0.20761 0.21089 0.21347 0.22336 0.22590 0.22966 0.23992 0.24119 0.25154 0.25518 0.26084 0.27340 0.27653 0.28529 0.28826 0.29280 0.30330 0.30920 0.31179 0.31635 0.32314 0.33063 0.33598 0.33617 0.34121 0.34849 0.35329 0.35441 0.36759 0.37447 0.38355 0.38792 0.39127 0.39485 0.39585 0.41119 0.42624 0.42652 0.42984 0.44274 0.44550 0.45938 0.46942 0.48118 0.48561 0.49275 0.49856 0.50029 0.50977 0.51416 0.52468 0.52768 0.54752 0.55189 0.58092 0.59020 0.59608 0.61165 0.62306 0.63164 0.65365 0.66466 0.67476 0.69692 0.71403 0.72901 0.76141 0.80543 0.81056 0.85429 0.85992 0.87218 0.88680 0.89987 0.90368 0.91923 0.94242 0.96111 0.97502 0.99088 0.99379 1.00553 1.01876 1.03579 1.04019 1.07162 1.08431 1.09007 1.09332 1.10445 1.10826 1.11013 1.13000 1.13182 1.14050 1.16025 1.16416 1.18646 1.19517 1.21970 1.23411 1.24837 1.27739 1.29498 1.32504 1.35309 1.35795 1.37689 1.38224 1.41440 1.42922 1.51960 1.61182 1.73481 22.37049 22.40712 22.45218 22.51354 22.55590 22.58121 22.59905 22.63465 22.64835 22.66516 22.66949 22.66974 22.68633 22.70786 22.73389 22.74435 41.46352 41.54090 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 O O 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 H H H H H H H -0.422143 -0.241160 -0.349089 -0.387096 -0.345582 -0.473903 -0.357952 -0.195849 -0.486068 -0.697204 -0.454854 -0.140219 -0.471751 -0.379738 -0.185973 -0.175701 -0.473112 0.184415 0.184302 0.203479 0.198533 0.192966 0.182233 0.179908 0.201317 0.205793 0.224289 0.180374 0.221600 0.199997 0.209370 0.209150 0.204772 0.216816 0.206315 0.215245 0.219671 0.198410 0.214389 0.223867 0.219516 0.223094 0.222649 0.244340 0.276738 0.373849 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 O O C C C C C C C C C C C C C C C C -0.048294 -0.241160 0.038691 0.004403 0.016559 -0.066793 0.046711 0.025751 -0.076701 -0.066465 -0.033295 0.079452 -0.058953 0.063645 0.037121 0.046948 0.047966 0.184415 0.00000 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152.1843 162.4674 181.9779 208.5072 222.1449 232.9790 269.4238 294.8913 325.6707 333.6608 396.7850 419.9682 439.8046 454.8675 463.0467 477.0791 506.8956 519.4752 588.2487 637.6687 726.9733 746.0842 748.8696 782.2297 793.6615 817.9562 829.0288 852.4008 866.3940 873.1103 887.1672 903.6969 933.2213 936.0463 967.1813 974.7444 987.7456 992.9593 1000.1012 1004.1628 1029.5388 1050.1956 1072.2632 1073.7244 1076.3418 1081.4445 1094.5894 1108.0158 1114.5347 1135.8712 1151.6132 1181.2668 1186.2894 1201.4152 1203.2413 1217.4001 1241.7167 1250.8066 1257.5115 1262.2116 1279.0358 1282.8229 1283.5203 1288.3758 1291.4288 1295.8542 1308.2953 1310.2012 1316.6384 1321.7087 1337.8961 1348.4308 1350.3813 1354.0908 1370.7081 1385.0730 1437.8288 1455.9401 1459.1377 1461.7516 1464.5517 1465.6238 1466.0549 1471.6867 1474.1702 1475.7258 1481.5067 1490.0501 1663.2880 1682.6514 1682.7513 2947.2441 2950.2613 2955.7319 2958.0259 2962.7920 2963.6655 2965.5881 2967.3863 2969.3974 2983.8426 2986.8258 2997.4230 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