Gaussian 09 GINC-KIMIK2019 CBGUSER 000110648 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.18399999999986 0 1 AuxInfo=1/0/N:19,11,8,9,16,17,14,15,5,6,7,10,18,13,4,12,2,3,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,16.3,19.1/rA:41O1NNCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s6;s7;s3s5;s8s9;s1s3s4;s3;s13;s13;s14;s15;s16s17;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27067.inp" -scrdir="/scratch/" chk=000110648.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000110648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 19 19 19 12 4 6 7 10 12 13 5 12 20 10 21 22 8 23 24 9 25 26 11 27 28 11 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 19 39 40 41 1.2233 1.4626 1.4697 1.4695 1.4509 1.4111 1.4267 1.5211 1.5171 1.0966 1.5155 1.0901 1.0994 1.5295 1.0905 1.0977 1.5295 1.0981 1.0923 1.5244 1.0977 1.0961 1.5244 1.096 1.0975 1.0935 1.0954 1.0969 1.0955 1.3981 1.398 1.3948 1.0814 1.3949 1.0851 1.3948 1.0869 1.3949 1.0869 1.4915 1.0954 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 10 10 12 2 2 2 5 5 12 4 4 4 10 10 21 2 2 2 8 8 23 2 2 2 9 9 25 6 6 6 11 11 27 7 7 7 11 11 29 3 3 3 5 5 31 8 8 8 9 9 33 1 1 3 3 3 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 18 18 18 39 39 40 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 6 7 7 12 13 13 5 12 20 12 20 20 10 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 11 27 28 27 28 28 11 29 30 29 30 30 5 31 32 31 32 32 9 33 34 33 34 34 3 4 4 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 19 19 39 40 41 40 41 41 110.476 110.4696 111.1877 111.1482 122.1617 126.5643 112.6344 107.0788 112.5556 103.0334 110.9285 110.0955 103.9747 118.1804 107.9612 112.2425 108.501 105.6732 111.1562 112.9137 111.3113 102.98 109.9183 108.2167 111.1463 110.7516 112.304 109.5441 105.6326 107.2575 111.32 109.6529 109.8339 109.3717 109.6209 106.9391 111.3329 109.778 109.5897 109.6207 109.4616 106.9561 103.9096 112.1841 108.8004 109.5065 111.7882 110.5062 110.4576 109.4916 110.1009 109.504 110.0983 107.124 129.7532 122.6691 107.4966 120.2101 120.2325 119.5574 120.2226 123.7338 116.0436 120.2168 122.5994 117.1797 119.9982 119.3735 120.6283 119.9978 119.3533 120.6484 120.0073 119.9988 119.9939 111.1536 111.1488 110.0708 106.9857 108.6907 108.6896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 12 12 12 13 13 13 10 10 13 13 10 10 12 12 2 2 2 12 12 12 20 20 20 2 2 5 5 20 20 4 4 4 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 3 3 15 15 3 3 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 16 16 16 17 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 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 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 5 12 20 5 12 20 8 23 24 8 23 24 9 25 26 9 25 26 5 31 32 5 31 32 1 4 1 4 14 15 14 15 10 21 22 10 21 22 10 21 22 1 3 1 3 1 3 3 31 32 3 31 32 3 31 32 11 27 28 11 27 28 11 27 28 11 29 30 11 29 30 11 29 30 9 33 34 9 33 34 9 33 34 8 33 34 8 33 34 8 33 34 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 19 17 19 16 19 16 19 39 40 41 39 40 41 -172.5629 -59.9989 61.1201 63.9886 176.5526 -62.3284 178.0058 62.8514 -59.1002 -58.9625 -174.1169 63.9314 -178.0116 59.9744 -59.9152 58.9531 -63.0609 177.0495 -19.8454 -138.0412 99.3803 163.9845 45.7886 -76.7899 -176.424 0.3098 -0.4609 176.2729 175.5503 -4.4601 -0.0014 179.9882 84.4721 -40.6874 -160.4137 -30.5601 -155.7196 84.5541 -148.342 86.4984 -33.2278 77.2536 -99.7637 -163.7753 19.2074 -45.4091 137.5736 31.0359 151.0628 -86.1285 159.9054 -80.0677 42.741 -83.6957 36.3312 159.1399 55.81 -65.3525 177.4088 176.9836 55.8211 -61.4176 -67.8819 170.9556 53.7169 -55.8071 -177.3762 65.4344 66.906 -54.6631 -171.8525 -177.8655 60.5654 -56.6241 -52.3224 68.3447 -174.1303 69.0043 -170.3285 -52.8036 -174.0451 -53.3779 64.147 52.326 -68.3338 174.1354 173.9866 53.3268 -64.204 -68.9903 170.3499 52.8191 -179.9963 -0.0887 0.014 179.9216 -179.9929 0.7685 -0.0032 -179.2418 -0.0156 179.8689 -179.9301 -0.0456 -0.0059 -179.7335 179.273 -0.4546 0.0063 -179.9731 -179.8766 0.1439 0.0044 179.9838 179.7284 -0.2922 30.5167 149.5652 -89.9613 -149.4628 -30.4143 90.0592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 63300 LenC2= 11031 LenP2D= 35429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.96D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00343 0.00578 0.00646 0.00652 0.00753 0.00862 0.01005 0.01112 0.01275 0.01625 0.01873 0.01891 0.02081 0.02129 0.02143 0.02150 0.02155 0.02157 0.02159 0.02298 0.02352 0.03190 0.03644 0.04071 0.04134 0.04377 0.04566 0.04974 0.05062 0.05238 0.05371 0.05681 0.05937 0.05954 0.06242 0.06395 0.06801 0.06909 0.07017 0.07160 0.07266 0.07615 0.07901 0.08034 0.08131 0.08336 0.08544 0.08972 0.09182 0.09246 0.10383 0.11995 0.12274 0.14172 0.15370 0.15788 0.15961 0.15999 0.16000 0.16002 0.16008 0.16039 0.16580 0.19388 0.21310 0.21996 0.22296 0.22865 0.23154 0.23810 0.24943 0.25014 0.25974 0.28096 0.28788 0.29096 0.29158 0.29515 0.30193 0.30665 0.33046 0.33315 0.33664 0.33767 0.33929 0.33934 0.33960 0.34014 0.34062 0.34117 0.34133 0.34166 0.34201 0.34206 0.34245 0.34284 0.34486 0.34667 0.34773 0.34946 0.35124 0.35172 0.35268 0.35610 0.36051 0.36622 0.38046 0.39925 0.41560 0.41932 0.42408 0.44579 0.45517 0.46505 0.47805 0.48524 0.88305 RFO step: Lambda=-3.64837987D-07. 1 2 3 0.00195644 0.00000136 0.00000000 0.00000083 0.00000019 0.00000019 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 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 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 2.38978 2.83284 2.82277 2.81829 2.81101 2.65082 2.69810 2.92434 2.92720 2.10722 2.92052 2.08039 2.08901 2.91434 2.08102 2.11635 2.91363 2.12173 2.08791 2.91846 2.09293 2.09192 2.91930 2.09256 2.09261 2.08571 2.09052 2.09729 2.09080 2.69009 2.68725 2.66230 2.06229 2.66386 2.06719 2.68086 2.07323 2.67715 2.07296 2.86994 2.08715 2.08714 2.09340 1.99892 1.92713 1.91938 1.94682 2.11953 2.21511 1.93114 1.94941 1.94520 1.77907 1.96942 1.88306 1.80685 1.97559 1.91834 1.94600 1.92070 1.89521 1.92801 1.90562 1.93612 1.91590 1.91223 1.86489 1.94219 1.92781 1.90572 1.90412 1.91433 1.86818 1.94318 1.89660 1.90133 1.91215 1.93189 1.87716 1.93075 1.90661 1.89837 1.93490 1.91248 1.87966 1.80338 1.92390 1.92514 1.95914 1.94565 1.90500 1.91521 1.90910 1.93222 1.90817 1.93084 1.86755 2.20878 2.19076 1.88364 2.12782 2.08515 2.07021 2.09193 2.08211 2.10914 2.10339 2.10438 2.07536 2.13171 2.06995 2.08152 2.12093 2.07732 2.08494 2.04819 2.11722 2.11758 1.94566 1.94707 1.94027 1.88480 1.87052 1.87189 -2.75733 -0.78841 1.31938 1.34797 -2.96629 -0.85850 3.05201 0.94350 -1.10718 -1.04921 3.12546 1.07478 -3.00382 1.16168 -0.88819 1.05678 -1.06090 -3.11078 -0.30536 -2.40209 1.77617 2.89530 0.79857 -1.30636 3.07352 -0.06830 -0.13111 3.01026 -3.00675 0.13293 0.20357 -2.93993 1.49587 -0.61373 -2.73611 -0.57941 -2.68901 1.47179 -2.59439 1.57919 -0.54319 1.48948 -1.65189 -2.73144 0.41037 -0.65415 2.48766 0.54797 2.62043 -1.51936 2.67747 -1.53326 0.61014 -1.50158 0.57088 2.71427 1.00390 -1.10361 3.13923 3.10627 0.99876 -1.04158 -1.13414 3.04153 1.00120 -1.00328 -3.13783 1.09808 1.12818 -1.00637 -3.05365 -3.11387 1.03476 -1.01251 -0.93862 1.15461 -3.07482 1.15975 -3.03020 -0.97645 -3.05622 -0.96299 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0.00014 0.00019 0.00027 0.00017 0.00022 0.00031 0.00021 0.00017 0.00027 0.00019 0.00015 0.00024 0.00017 -0.00001 0.00009 0.00001 -0.00025 -0.00031 -0.00032 -0.00023 -0.00030 -0.00030 -0.00026 -0.00033 -0.00033 0.00004 0.00006 0.00010 0.00004 0.00006 0.00010 0.00001 0.00004 0.00007 -0.00014 0.00005 0.00002 0.00022 0.00007 -0.00017 -0.00009 -0.00033 0.00005 0.00005 -0.00015 -0.00015 0.00009 -0.00006 0.00033 0.00018 -0.00005 0.00004 -0.00004 0.00004 -0.00002 -0.00011 0.00013 0.00004 0.00254 0.00249 0.00257 0.00264 0.00258 0.00266 0.00003 0.00006 0.00016 0.00019 0.00002 0.00003 0.00009 0.00004 0.00002 -0.00004 0.00001 0.00001 0.00009 0.00001 0.00003 0.00000 0.00006 0.00000 0.00001 0.00016 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00006 -0.00003 0.00002 0.00002 0.00008 -0.00006 0.00004 -0.00004 0.00009 0.00005 0.00005 -0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00001 0.00001 -0.00013 0.00003 -0.00010 0.00001 -0.00038 0.00037 0.00008 -0.00005 0.00001 0.00010 -0.00015 0.00001 0.00005 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-0.00018 0.00004 -0.00008 -0.00010 -0.00016 -0.00028 -0.00030 0.00016 0.00026 0.00021 0.00013 0.00023 0.00018 0.00032 0.00041 0.00037 0.00010 0.00014 0.00017 0.00008 0.00012 0.00015 0.00005 0.00010 0.00012 -0.00007 -0.00015 -0.00019 -0.00011 -0.00019 -0.00023 -0.00011 -0.00020 -0.00023 -0.00006 0.00001 0.00005 -0.00008 -0.00001 0.00003 -0.00010 -0.00003 0.00001 -0.00036 -0.00048 0.00006 -0.00005 0.00031 0.00002 -0.00010 -0.00039 0.00001 0.00000 0.00013 0.00012 0.00007 -0.00002 0.00035 0.00027 -0.00004 0.00004 -0.00003 0.00005 0.00000 -0.00007 0.00009 0.00001 0.00148 0.00141 0.00149 0.00156 0.00150 0.00157 2.38980 2.83289 2.82293 2.81848 2.81102 2.65085 2.69819 2.92438 2.92722 2.10718 2.92053 2.08040 2.08909 2.91436 2.08105 2.11634 2.91369 2.12174 2.08792 2.91863 2.09293 2.09191 2.91931 2.09254 2.09260 2.08577 2.09049 2.09731 2.09083 2.69017 2.68718 2.66234 2.06225 2.66395 2.06724 2.68091 2.07321 2.67714 2.07296 2.86998 2.08718 2.08715 2.09340 1.99878 1.92716 1.91928 1.94683 2.11915 2.21548 1.93122 1.94936 1.94521 1.77917 1.96927 1.88307 1.80690 1.97558 1.91843 1.94611 1.92067 1.89501 1.92803 1.90554 1.93596 1.91599 1.91226 1.86498 1.94228 1.92776 1.90574 1.90411 1.91428 1.86819 1.94313 1.89663 1.90137 1.91208 1.93193 1.87716 1.93078 1.90660 1.89837 1.93485 1.91252 1.87965 1.80339 1.92383 1.92521 1.95908 1.94575 1.90495 1.91522 1.90906 1.93227 1.90811 1.93091 1.86751 2.20900 2.19049 1.88369 2.12814 2.08486 2.07019 2.09196 2.08219 2.10903 2.10342 2.10430 2.07541 2.13167 2.07000 2.08150 2.12091 2.07736 2.08491 2.04822 2.11717 2.11761 1.94567 1.94713 1.94032 1.88471 1.87048 1.87189 -2.75916 -0.79008 1.31769 1.34636 -2.96775 -0.85998 3.05211 0.94352 -1.10713 -1.04925 3.12535 1.07469 -3.00416 1.16134 -0.88852 1.05667 -1.06102 -3.11087 -0.30576 -2.40239 1.77593 2.89491 0.79828 -1.30658 3.07440 -0.06762 -0.13028 3.01090 -3.00626 0.13299 0.20409 -2.93984 1.49631 -0.61346 -2.73563 -0.57901 -2.68877 1.47224 -2.59399 1.57943 -0.54275 1.48849 -1.65269 -2.73229 0.40971 -0.65513 2.48688 0.54793 2.62027 -1.51954 2.67751 -1.53334 0.61004 -1.50174 0.57060 2.71397 1.00406 -1.10336 3.13944 3.10641 0.99899 -1.04140 -1.13382 3.04195 1.00156 -1.00318 -3.13769 1.09824 1.12826 -1.00625 -3.05350 -3.11381 1.03486 -1.01239 -0.93869 1.15446 -3.07501 1.15964 -3.03040 -0.97668 -3.05633 -0.96318 1.09053 0.93048 -1.16325 3.06760 3.04837 0.95464 -1.09769 -1.16248 3.02697 0.97464 3.13850 -0.00444 -0.00077 3.13947 -3.13688 0.01628 0.00245 -3.12757 0.00124 -3.13752 -3.13899 0.00545 -0.00466 3.14052 3.12555 -0.01245 -0.00324 3.11790 3.13549 -0.02655 0.00493 -3.11620 -3.14026 0.02179 0.56263 2.67127 -1.52326 -2.60023 -0.49159 1.59706 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000028 0.008179 0.001956 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.405239e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 19 19 19 12 4 6 7 10 12 13 5 12 20 10 21 22 8 23 24 9 25 26 11 27 28 11 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 19 39 40 41 1.2646 1.4991 1.4937 1.4914 1.4875 1.4028 1.4278 1.5475 1.549 1.1151 1.5455 1.1009 1.1055 1.5422 1.1012 1.1199 1.5418 1.1228 1.1049 1.5444 1.1075 1.107 1.5448 1.1073 1.1074 1.1037 1.1063 1.1098 1.1064 1.4235 1.422 1.4088 1.0913 1.4097 1.0939 1.4187 1.0971 1.4167 1.097 1.5187 1.1045 1.1045 1.1078 -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 = 0.0001|-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 = 0.0001|-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 = 0.0|-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 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 4 4 6 10 10 12 2 2 2 5 5 12 4 4 4 10 10 21 2 2 2 8 8 23 2 2 2 9 9 25 6 6 6 11 11 27 7 7 7 11 11 29 3 3 3 5 5 31 8 8 8 9 9 33 1 1 3 3 3 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 18 18 18 39 39 40 2 2 2 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 6 7 7 12 13 13 5 12 20 12 20 20 10 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 11 27 28 27 28 28 11 29 30 29 30 30 5 31 32 31 32 32 9 33 34 33 34 34 3 4 4 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 19 19 39 40 41 40 41 41 114.5294 110.4162 109.9722 111.5445 121.44 126.9163 110.646 111.6931 111.452 101.933 112.8395 107.8914 103.525 113.1928 109.9128 111.4975 110.0478 108.5877 110.4667 109.1841 110.9314 109.7731 109.563 106.8502 111.2794 110.4556 109.1898 109.098 109.6829 107.039 111.3363 108.6674 108.9382 109.5581 110.6889 107.5531 110.6237 109.2407 108.7688 110.8616 109.577 107.6968 103.3262 110.2316 110.3023 112.2503 111.4773 109.1484 109.7337 109.3831 110.7081 109.3298 110.629 107.0029 126.5537 125.5215 107.9248 121.9153 119.4701 118.6144 119.8586 119.2963 120.845 120.5152 120.5721 118.9092 122.1381 118.5994 119.2623 121.5201 119.0215 119.4581 117.3529 121.3078 121.3286 111.4782 111.5587 111.1695 107.991 107.1727 107.2515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-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 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 6 6 6 7 7 7 4 4 4 7 7 7 4 4 4 6 6 6 12 12 12 13 13 13 10 10 13 13 10 10 12 12 2 2 2 12 12 12 20 20 20 2 2 5 5 20 20 4 4 4 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 3 3 15 15 3 3 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 16 16 16 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 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 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 5 12 20 5 12 20 8 23 24 8 23 24 9 25 26 9 25 26 5 31 32 5 31 32 1 4 1 4 14 15 14 15 10 21 22 10 21 22 10 21 22 1 3 1 3 1 3 3 31 32 3 31 32 3 31 32 11 27 28 11 27 28 11 27 28 11 29 30 11 29 30 11 29 30 9 33 34 9 33 34 9 33 34 8 33 34 8 33 34 8 33 34 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 19 17 19 16 19 16 19 39 40 41 39 40 -157.9834 -45.1724 75.5951 77.2333 -169.9558 -49.1883 174.8672 54.0584 -63.437 -60.1153 179.0759 61.5805 -172.1063 66.5595 -50.8898 60.5491 -60.785 -178.2343 -17.4958 -137.6294 101.7673 165.8883 45.7546 -74.8486 176.0997 -3.9131 -7.5119 172.4754 -172.2741 7.6164 11.6636 -168.4458 85.7072 -35.1641 -156.7676 -33.1977 -154.069 84.3275 -148.6476 90.4811 -31.1224 85.341 -94.6464 -156.4999 23.5126 -37.4803 142.5322 31.3964 150.1396 -87.0528 153.4076 -87.8492 34.9583 -86.0344 32.7088 155.5164 57.5193 -63.2324 179.8649 177.9763 57.2246 -59.6781 -64.9812 174.267 57.3643 -57.4836 -179.7845 62.9152 64.64 -57.6608 -174.9612 -178.4115 59.2877 -58.0127 -53.7788 66.1545 -176.1739 66.4487 -173.6179 -55.9464 -175.1084 -55.1751 62.4964 53.3157 -66.6502 175.7578 174.6633 54.6974 -62.8946 -66.5995 173.4347 55.8427 179.8435 -0.2269 -0.048 179.8817 -179.7477 0.9317 0.1465 -179.1741 0.0706 -179.7661 -179.8579 0.3054 -0.271 179.9395 179.0608 -0.7288 -0.1835 178.6402 179.6522 -1.5241 0.2825 -178.5409 -179.9289 1.2477 32.1516 152.9715 -87.3616 -149.0716 -28.2516 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.18399999999986 AuxInfo=1/0/N:19,11,8,9,16,17,14,15,5,6,7,10,18,13,4,12,2,3,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,16.3,19.1/rA:41O1NNCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s6;s7;s3s5;s8s9;s1s3s4;s3;s13;s13;s14;s15;s16s17;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.029229 0.000000 2.386524 3.166284 0.000000 2.408655 1.462635 2.362209 0.000000 3.541192 2.483074 2.336449 1.521142 0.000000 2.814503 1.469700 3.898718 2.408997 3.776926 0.000000 4.398135 1.469535 4.381224 2.408769 2.955478 2.425025 0.000000 4.176026 2.474250 5.082628 3.773146 4.951926 1.529483 2.900620 0.000000 5.406915 2.473994 5.473461 3.772910 4.337018 2.900290 1.529513 2.504417 0.000000 3.554867 3.099263 1.450871 2.392515 1.515524 4.273736 3.915816 5.330131 5.038143 0.000000 5.326403 2.922587 5.968349 4.291364 5.251547 2.521603 2.521853 1.524395 1.524433 5.882279 0.000000 1.223314 2.396710 1.411106 1.517091 2.378298 2.805275 3.721678 4.184924 4.867262 2.360831 5.125937 0.000000 3.050220 4.440271 1.426655 3.754753 3.696859 4.965949 5.722882 6.031300 6.688208 2.518734 7.079172 2.534787 0.000000 2.903541 5.057151 2.448936 4.439733 4.757849 5.197199 6.466150 6.235897 7.360102 3.788348 7.480588 2.971712 1.398099 0.000000 4.433025 5.416068 2.449095 4.775405 4.325572 6.128553 6.556071 7.084079 7.468922 2.904477 8.030243 3.782744 1.397964 2.416044 0.000000 4.225558 6.398961 3.726342 5.825559 6.046532 6.492844 7.807852 7.422322 8.632045 4.939137 8.719274 4.366202 2.421417 1.394785 2.789809 0.000000 5.392295 6.686376 3.726519 6.085357 5.712720 7.259970 7.882640 8.148082 8.725203 4.298893 9.195357 4.954030 2.421362 2.789696 1.394937 2.415967 0.000000 5.308243 7.107193 4.222531 6.526581 6.446601 7.416477 8.433505 8.297130 9.246099 5.143821 9.503812 5.188300 2.795875 2.415797 2.416002 1.394762 1.394854 0.000000 6.681372 8.563686 5.714019 8.012092 7.926663 8.808392 9.899007 9.620784 10.659764 6.601802 10.870591 6.651735 4.287364 3.781721 3.781890 2.500019 2.500036 1.491488 0.000000 2.675036 2.138266 3.208018 1.096564 2.169786 2.705885 2.715219 4.136549 4.142768 3.311983 4.533415 2.155734 4.542795 5.077123 5.623006 6.464479 6.901556 7.260533 8.730529 0.000000 4.510508 2.744527 3.294655 2.251292 1.090090 4.174984 2.674238 5.130232 3.962738 2.176191 5.125305 3.369290 4.608933 5.742514 5.066871 7.002236 6.459852 7.308012 8.772681 2.783071 0.000000 3.845823 3.383458 2.765143 2.134011 1.099413 4.534375 3.781308 5.833583 5.250046 2.136107 6.128234 2.799110 3.996485 5.006583 4.583461 6.253395 5.920125 6.640398 8.092622 2.328441 1.744859 0.000000 2.168504 2.144118 3.564000 2.723771 4.096470 1.090507 3.392211 2.068282 3.864281 4.279286 3.403283 2.486080 4.389251 4.385160 5.629544 5.616319 6.633751 6.628016 7.967753 3.120964 4.698417 4.806911 0.000000 3.030951 2.130198 4.489667 2.673950 4.131633 1.097739 2.729597 2.165257 3.337279 4.891013 2.831676 3.209040 5.607417 5.757112 6.840362 7.076353 7.982647 8.084717 9.479112 2.504093 4.536217 4.688805 1.772763 0.000000 4.608429 2.123414 4.938799 2.672333 3.353084 2.714485 1.098104 3.321804 2.160782 4.565958 2.818511 4.075900 6.325555 6.985134 7.249805 8.364322 8.586722 9.079122 10.557191 2.512872 3.119776 3.924004 3.741029 2.558392 0.000000 4.953151 2.138020 4.421370 2.692490 2.625468 3.390995 1.092326 3.882894 2.105469 3.610986 3.430036 4.060702 5.770521 6.709115 6.408451 8.022106 7.772564 8.488435 9.956064 3.095002 1.975824 3.438100 4.252564 3.743692 1.763719 0.000000 4.392502 2.768765 4.947760 4.096976 5.095940 2.161858 3.342464 1.097718 2.813408 5.179279 2.153800 4.309051 5.736890 5.968236 6.666240 7.054063 7.653853 7.825596 9.096713 4.695824 5.268039 6.073725 2.357688 3.066938 4.025270 4.144599 0.000000 4.524095 3.417428 5.809606 4.566184 5.869702 2.162922 3.880616 1.096052 3.452678 6.237351 2.155740 4.803002 6.650596 6.644445 7.782367 7.764618 8.758336 8.750325 10.010867 4.788831 6.129876 6.681152 2.398029 2.458859 4.114153 4.910653 1.762784 0.000000 6.373480 3.416702 6.387396 4.565284 4.968547 3.879878 2.162220 3.452602 1.096029 5.807524 2.155754 5.798295 7.649029 8.382590 8.374679 9.668454 9.661787 10.247888 11.671702 4.797259 4.407680 5.794559 4.894671 4.130754 2.458175 2.433266 3.818029 4.280205 0.000000 5.649192 2.768157 5.374831 4.096081 4.455089 3.342555 2.160935 2.814499 1.097526 4.855647 2.154839 5.017244 6.468918 7.209126 7.100986 8.398702 8.306272 8.890944 10.261208 4.701023 4.047625 5.473381 4.118502 4.038283 3.063985 2.404812 2.680688 3.819075 1.762805 0.000000 4.365498 4.150782 2.121075 3.310304 2.144620 5.346335 4.837614 6.420575 5.989433 1.093530 6.923784 3.220221 2.767592 4.125413 2.708531 5.099882 4.040622 5.065771 6.454403 4.081648 2.642150 2.321377 5.332458 5.907247 5.428098 4.377336 6.254366 7.329855 6.676729 5.777621 0.000000 4.061444 3.055331 2.080729 2.872722 2.174684 4.252323 3.785185 5.028014 4.626352 1.095446 5.525420 2.932962 2.920995 4.166120 3.126084 5.231127 4.447703 5.345746 6.757613 3.915400 2.448730 3.043205 4.295250 5.048581 4.640659 3.441819 4.692267 5.993603 5.412480 4.226307 1.798633 0.000000 5.573209 3.374093 6.483591 4.547530 5.601792 2.827922 2.828292 2.154699 2.154889 6.438720 1.096867 5.477965 7.661399 8.006923 8.696810 9.289523 9.890505 10.156262 11.543877 4.523786 5.487463 6.344085 3.773270 2.698184 2.683494 3.789215 3.055398 2.441710 2.441610 3.056204 7.461884 6.233462 0.000000 6.247852 3.895562 6.828010 5.313402 6.201471 3.470080 3.470256 2.161428 2.161429 6.718531 1.095505 6.071698 7.855616 8.233197 8.742907 9.403940 9.853465 10.153119 11.469821 5.616370 6.011092 7.126044 4.212164 3.838565 3.826962 4.246899 2.443946 2.519135 2.519494 2.445354 7.753049 6.233456 1.763763 0.000000 2.211032 4.796359 2.736888 4.219373 4.863750 4.667622 6.244592 5.744270 7.125167 4.182116 7.061776 2.706222 2.191635 1.081382 3.420715 2.106956 3.869220 3.367383 4.606617 4.707203 5.884454 5.108926 3.768326 5.105741 6.651790 6.647467 5.606073 6.018421 8.160243 7.102258 4.693932 4.601664 7.489656 7.838547 0.000000 4.998725 5.434936 2.719665 4.815030 4.050210 6.367590 6.387901 7.284139 7.302496 2.588970 8.054365 4.130741 2.183195 3.417461 1.085118 3.873930 2.122773 3.379452 4.622196 5.698947 4.610007 4.316833 6.037443 7.099046 7.121692 6.065199 6.858651 8.093246 8.121381 6.878827 2.118607 2.712889 8.745273 8.754670 4.352935 0.000000 4.612137 7.039557 4.594952 6.509572 6.901893 6.929361 8.487022 7.813738 9.265758 5.896247 9.195165 5.004036 3.401564 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4.125994 4.963684 1.786498 0.000000 6.614156 3.452917 6.566070 4.621984 5.088773 3.929030 2.174547 3.497696 1.107333 6.011348 2.197961 5.944682 7.833619 8.689916 8.478382 9.973313 9.794912 10.506066 11.948492 4.766732 4.452024 5.858069 4.974494 4.156457 2.490673 2.501512 3.842169 4.355443 0.000000 6.002103 2.766625 5.514453 4.094024 4.391272 3.355258 2.168445 2.817382 1.107361 4.903809 2.181547 5.189411 6.640235 7.595832 7.103772 8.778792 8.365018 9.154799 10.548922 4.648455 3.791149 5.368272 4.177235 4.044551 3.094117 2.485963 2.654635 3.840752 1.788274 0.000000 4.374115 4.210080 2.136913 3.373447 2.213238 5.307306 5.107426 6.317780 6.150225 1.103708 6.986550 3.233635 2.761993 4.101740 2.748566 5.063759 4.062814 5.086126 6.500367 4.189193 2.759720 2.413154 5.081061 5.986776 5.809798 4.713690 6.006344 7.180014 6.921572 5.823297 0.000000 4.193011 3.089549 2.139733 2.917450 2.205498 4.112625 4.062605 4.827685 4.790449 1.106255 5.527343 3.004377 2.956965 4.304373 3.035012 5.333300 4.389848 5.405571 6.832510 3.986808 2.433430 3.083892 3.959328 5.008665 4.969160 3.874708 4.355542 5.723038 5.667276 4.314711 1.800826 0.000000 5.767826 3.401835 6.507931 4.652771 5.757251 2.839630 2.830102 2.180498 2.180197 6.519049 1.109840 5.560760 7.620464 8.102483 8.527287 9.344979 9.715519 10.114270 11.492933 4.668498 5.575199 6.542283 3.837890 2.672372 2.647504 3.830354 3.093734 2.497558 2.497008 3.093469 7.586520 6.277326 0.000000 6.635372 3.950879 6.903169 5.420725 6.267426 3.512123 3.503384 2.194922 2.194306 6.750276 1.106405 6.254930 7.893375 8.509503 8.559541 9.639336 9.686924 10.208870 11.520761 5.753461 5.931254 7.216713 4.346191 3.854035 3.835320 4.344353 2.503994 2.562663 2.567215 2.502748 7.794204 6.222396 1.781579 0.000000 2.175510 5.044164 2.724813 4.271763 4.864351 4.873295 6.458264 6.108730 7.478681 4.201358 7.394873 2.724654 2.176646 1.091318 3.435469 2.179990 3.911096 3.462215 4.740085 4.696694 5.894956 5.063687 3.950633 5.135648 6.699137 6.831219 6.132862 6.311740 8.477178 7.563026 4.605668 4.743604 7.666874 8.268719 0.000000 4.958416 5.258304 2.697763 4.769214 4.077084 5.953214 6.431307 6.734490 7.179075 2.539782 7.717952 4.087374 2.191168 3.446589 1.093912 3.899702 2.162100 3.444661 4.720774 5.743066 4.602199 4.505806 5.402899 6.804770 7.242498 6.284024 6.166420 7.419904 8.105136 6.674923 2.212531 2.465180 8.460280 8.371390 4.351159 0.000000 4.654957 7.295432 4.649683 6.631361 6.982097 7.059834 8.761318 8.070722 9.644290 5.962549 9.484022 5.095418 3.437194 2.160594 3.903127 1.097104 3.420288 2.176644 2.765297 7.154444 7.970916 7.161715 6.028063 7.429868 9.107349 9.106132 7.893374 8.146869 10.694054 9.572344 6.077669 6.339689 9.856463 10.234380 2.493674 4.996793 0.000000 6.430836 7.433567 4.625776 6.948445 6.445925 7.833448 8.728437 8.545859 9.403169 4.927327 9.727980 5.924654 3.444922 3.916671 2.165831 3.421785 1.096965 2.176891 2.767143 7.864676 7.056989 6.764352 7.056350 8.654599 9.498892 8.689964 7.914477 9.024806 10.389864 8.879374 4.535366 4.871903 10.473232 10.309151 5.007980 2.470684 4.335138 0.000000 6.965791 9.245971 6.317200 8.588863 8.591977 9.187296 10.702531 10.075660 11.520688 7.319203 11.483849 7.138319 4.908967 4.125104 4.611427 2.737367 3.424697 2.180516 1.104471 9.235193 9.493828 8.733644 8.173956 9.709572 11.196463 10.908486 9.697685 10.220067 12.577334 11.263971 7.125921 7.576694 11.995925 12.152754 4.830782 5.547621 2.540797 3.750732 0.000000 7.524076 9.281535 6.311331 8.690796 8.422361 9.426528 10.682866 10.213126 11.422974 6.997575 11.547050 7.396867 4.912482 4.628557 4.114847 3.439069 2.722373 2.181517 1.104465 9.472650 9.193532 8.614264 8.489331 10.105934 11.323117 10.763271 9.679074 10.493568 12.457867 11.010476 6.646188 7.110288 12.190726 12.154285 5.578418 4.797408 3.768703 2.516049 1.786964 0.000000 7.137729 8.942729 6.290249 8.554051 8.571442 8.817795 10.401408 9.466157 11.005833 7.181317 10.900061 7.188031 4.889024 4.350922 4.366316 3.078148 3.105513 2.179163 1.107777 9.349955 9.354637 8.923890 7.800773 9.485740 11.016119 10.658438 8.935786 9.581115 12.087464 10.630303 7.100682 7.175438 11.525093 11.436373 5.176386 5.184899 3.177152 3.227083 1.780314 1.781211 0.000000 0.8715547 0.1692207 0.1627649 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= 223 223 224 225 225 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 12561 NPrTT= 63300 LenC2= 11016 LenP2D= 35133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.39D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 223 224 224 224 224 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -806.127095077866 -806.133914526518 -0.006819448652 -806.391534969093 -0.257620442575 -806.404035976228 -0.012501007136 -806.531039509338 -0.127003533109 -806.534552433025 -0.003512923687 -806.535106639411 -0.000554206386 -806.535222123091 -0.000115483680 -806.535227187901 -0.000005064810 -806.535511200616 -0.000284012714 -806.535511597980 -0.000000397365 -806.535511516811 0.000000081170 -806.535511857230 -0.000000340419 -806.535511885262 -0.000000028032 -806.535511886071 -0.000000000809 -806.535511886193 -0.000000000122 -806.535511886240 -0.000000000047 -806.535511886 17 8.037005198144e+02 -4.768288674017e+03 1.712325997151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.18424374e-01 -1.07005466e+00 -5.78336333e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 7 7 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 0.019038422 0.046970347 0.029004237 0.000712334 -0.000751151 -0.006086843 0.009024761 0.015878510 0.011964292 -0.000238950 -0.013283004 -0.004245051 0.001002492 -0.010861237 0.009892916 -0.005675148 0.019271127 -0.018783460 -0.007236988 0.002466560 -0.014911809 -0.007555371 -0.001646249 -0.001487212 -0.003485134 0.001482735 -0.000943002 0.001727931 -0.009573792 -0.008772159 -0.003444243 0.003257725 -0.003531197 0.002259587 -0.043395645 -0.020757460 -0.025132433 -0.003850212 0.005964349 0.005593904 0.019547184 0.008453093 0.003090421 -0.011337364 -0.009591429 -0.005777456 -0.001761328 0.001141636 -0.004034453 -0.004056284 -0.001069740 0.017891962 0.003174824 -0.001570360 0.008771889 0.000587113 0.001020032 -0.006313933 0.002828780 0.011496433 -0.006746806 0.000796445 -0.004316179 0.001607425 -0.002390101 0.004714000 0.008559953 -0.005550044 0.006913080 -0.005343757 0.000298093 0.012166980 -0.008045305 -0.000573989 0.012836927 0.007036410 -0.006600637 0.001595231 0.004857376 -0.000726430 -0.004514389 0.000507114 0.006634665 0.003586274 -0.005573745 -0.005589465 -0.000183578 0.004686879 -0.000877828 -0.004660724 0.006586924 -0.003221719 -0.003104548 -0.000916565 -0.002631470 -0.008488007 -0.005084519 0.000453149 0.006566224 -0.005182720 0.003196317 -0.004976309 -0.010722489 -0.001987052 0.003106266 -0.005441262 -0.004597461 -0.000859298 0.002768697 0.004735155 0.002179623 0.004576823 -0.002868034 -0.002868580 0.002717421 0.005209776 0.002603422 0.004570386 -0.003638016 -0.003211101 0.004362166 0.004980006 -0.006272580 0.046970347 0.009748512 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -806.556395499313 -806.556639391787 -0.000243892474 -806.556636532228 0.000002859560 -806.556640405574 -0.000003873346 -806.556546353393 0.000094052180 -806.556546707298 -0.000000353904 -806.556546635796 0.000000071502 -806.556546886527 -0.000000250731 -806.556546920642 -0.000000034115 -806.556546921286 -0.000000000644 -806.556546921395 -0.000000000109 -806.556546921361 0.000000000034 -806.556546921 12 8.024146912378e+02 -4.724915871492e+03 1.691396217568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 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 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13250 0.85917 0.97104 0.86906 1.30006 1.03655 1.04453 0.42722 0.28093 0.32635 1.15946 0.83079 0.83176 0.79221 0.93862 0.91460 1.13772 0.11178 0.05956 0.32996 1.15920 0.83098 0.82280 0.72621 0.98864 1.02110 1.07012 0.12998 0.19739 0.26631 1.17436 0.81399 0.72901 0.61982 0.86282 0.85326 0.88082 0.06414 0.01590 0.14435 1.17427 0.81413 0.72320 0.65189 0.88132 0.88740 0.90216 0.14644 0.12723 0.18778 1.17433 0.81420 0.73114 0.63795 0.94700 0.77682 0.90742 0.19017 0.04354 0.14313 1.17434 0.81417 0.73168 0.62738 0.80284 0.91462 0.90811 0.06436 0.16288 0.15474 1.17429 0.81423 0.72330 0.62474 0.86625 0.90592 0.88845 0.07834 0.17115 0.15144 1.17429 0.81422 0.72389 0.62493 0.90415 0.86971 0.88525 0.15125 0.09627 0.15285 1.17432 0.81423 0.73470 0.63989 0.89477 0.82204 0.91761 0.12568 0.11307 0.15636 1.17430 0.81428 0.72417 0.61355 0.87672 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0.26496 0.51049 0.26743 0.50712 0.25804 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N 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 -0.247403 -0.106464 -0.212736 -0.158466 -0.495806 -0.365692 -0.355124 -0.398096 -0.396831 -0.392673 -0.401367 0.101523 0.429784 -0.344796 -0.366486 -0.392280 -0.410016 0.454131 -0.810430 0.241605 0.228956 0.229392 0.244381 0.181506 0.175268 0.201627 0.202188 0.195499 0.192521 0.202692 0.236397 0.248104 0.191415 0.213848 0.303770 0.241010 0.229307 0.227774 0.225056 0.222084 0.234830 0.00000 -2.42275528e-01 -9.93610288e-01 -8.02277768e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6158 -2.5255 -2.0392 3.3039 -100.2921 -108.8236 -118.3841 3.6797 -3.2056 -0.8226 8.8745 0.3430 -9.2175 3.6797 -3.2056 -0.8226 50.0029 -6.7665 -13.1854 7.3123 19.9208 -11.5025 12.1646 -9.0727 -2.0410 13.9725 -7323.4481 -1082.5125 -776.1380 26.8850 -113.2277 -71.3354 29.1255 -35.4305 15.5673 -1436.2897 -1382.7078 -303.8093 47.8989 -7.4566 -26.1272 0 -806.5565469 6.156E-9 2.957E-5 6.597976,0.2550069,-6.8529829,2.7357441,-2.38325,-0.6115612 C01 [X(C16H22N2O1)] -0.2422755 -0.9936103 -0.8022778 @ -0.000086110 0.000042992 0.000019522 0.000089599 -0.000014875 -0.000012511 -0.000050062 0.000006370 0.000035265 -0.000005374 0.000040522 0.000044902 -0.000008052 0.000020952 -0.000013581 -0.000039027 0.000096182 0.000022232 -0.000063137 -0.000025664 -0.000004078 0.000061610 0.000051206 0.000015747 -0.000013302 -0.000005422 -0.000007694 -0.000001488 0.000042419 -0.000055369 -0.000047285 -0.000029618 -0.000025529 0.000053479 -0.000063706 -0.000025919 0.000031106 -0.000025441 -0.000058729 0.000024466 -0.000011747 0.000034638 -0.000092899 0.000012776 0.000037633 0.000006999 0.000060685 0.000033331 0.000068202 -0.000009221 0.000002549 -0.000013017 -0.000036610 -0.000028767 -0.000011185 -0.000002331 -0.000010392 0.000022484 -0.000008831 -0.000014008 -0.000021943 -0.000006529 0.000011932 -0.000006770 -0.000052145 0.000013262 0.000021410 -0.000007983 -0.000003846 -0.000007829 -0.000021073 -0.000002040 0.000001129 0.000002179 0.000000097 0.000004961 -0.000013950 -0.000006928 -0.000002767 -0.000003303 -0.000004526 0.000005991 0.000000710 -0.000004353 0.000002802 0.000009435 -0.000002264 -0.000002860 -0.000001166 0.000000543 0.000026671 -0.000018612 -0.000001720 0.000010227 -0.000016273 0.000004209 -0.000002870 0.000003172 0.000006811 -0.000012481 0.000016729 -0.000003107 0.000025586 0.000008192 -0.000020460 -0.000021669 -0.000032068 0.000006236 0.000006821 -0.000009797 -0.000004398 0.000003412 0.000005170 0.000002544 0.000024130 -0.000021729 0.000012957 0.000010363 0.000002482 -0.000012189 0.000008680 0.000015921 0.000017999 236.18399999999986 AuxInfo=1/0/N:19,11,8,9,16,17,14,15,5,6,7,10,18,13,4,12,2,3,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,16.3,19.1/rA:41O1NNCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s6;s7;s3s5;s8s9;s1s3s4;s3;s13;s13;s14;s15;s16s17;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000110648 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:19,11,8,9,16,17,14,15,5,6,7,10,18,13,4,12,2,3,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,16.3,19.1/rA:41O1NNCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s6;s7;s3s5;s8s9;s1s3s4;s3;s13;s13;s14;s15;s16s17;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17992.inp" -scrdir="/scratch/" chk=000110648-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 000110648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000228 0.000058 0.135716 0.027047 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.548866e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1424.5484564698 234 544 234 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:19,11,8,9,16,17,14,15,5,6,7,10,18,13,4,12,2,3,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,16.3,19.1/rA:41O1NNCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s6;s7;s3s5;s8s9;s1s3s4;s3;s13;s13;s14;s15;s16s17;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.289405 0.000000 2.383274 3.232354 0.000000 2.504987 1.499073 2.388434 0.000000 3.604082 2.505565 2.379280 1.547494 0.000000 3.123920 1.493746 3.832205 2.517494 3.833264 0.000000 4.563717 1.491373 4.550040 2.455848 3.120099 2.444851 0.000000 4.578952 2.494128 5.032042 3.863095 4.952308 1.542204 2.915120 0.000000 5.697078 2.504081 5.621215 3.829002 4.411155 2.934463 1.541825 2.526409 0.000000 3.612845 3.138712 1.487520 2.429375 1.545470 4.209581 4.145282 5.222019 5.174503 0.000000 5.647985 2.960360 6.022024 4.389798 5.335752 2.548857 2.538036 1.544383 1.544826 5.923203 0.000000 1.264617 2.522555 1.402751 1.549007 2.405295 2.899352 3.834675 4.324405 5.026325 2.390176 5.271777 0.000000 3.019430 4.496931 1.427772 3.781882 3.741523 4.837658 5.887319 5.919442 6.836203 2.543002 7.090025 2.532234 0.000000 2.907451 5.263458 2.492787 4.533264 4.829186 5.263455 6.707924 6.392453 7.667520 3.853491 7.691881 3.033389 1.423534 0.000000 4.420064 5.369471 2.461389 4.791369 4.385467 5.846891 6.682404 6.730606 7.495593 2.908203 7.861044 3.785724 1.422031 2.446949 0.000000 4.250875 6.586205 3.770422 5.922913 6.120086 6.515503 8.047913 7.521076 8.926841 4.990789 8.891612 4.437187 2.451158 1.408828 2.806089 0.000000 5.393251 6.674581 3.755780 6.124756 5.783968 6.994822 8.030562 7.811864 8.784872 4.315751 9.040718 4.981274 2.458658 2.819778 1.409652 2.422072 0.000000 5.357780 7.231466 4.299900 6.635443 6.558107 7.315063 8.666560 8.192585 9.460596 5.214995 9.535214 5.278016 2.872411 2.474624 2.466212 1.418651 1.416684 0.000000 6.759402 8.706912 5.818387 8.147908 8.065210 8.713281 10.151446 9.512552 10.889962 6.696529 10.900337 6.770496 4.390921 3.866166 3.860919 2.560892 2.559458 1.518707 0.000000 2.711016 2.171023 3.248596 1.115095 2.231090 2.933937 2.650566 4.331186 4.144224 3.381595 4.663810 2.168908 4.588108 5.146808 5.699845 6.554803 6.996556 7.395713 8.896686 0.000000 4.563806 2.639901 3.323883 2.224539 1.100894 4.118932 2.785711 4.977894 3.914817 2.201690 5.085745 3.372746 4.642560 5.813723 5.101425 7.070945 6.507775 7.404188 8.893839 2.815026 0.000000 3.893551 3.426770 2.847152 2.186790 1.105455 4.678559 3.891096 5.910038 5.292438 2.186740 6.242598 2.846496 4.094548 5.077801 4.757621 6.344098 6.096899 6.814441 8.299906 2.421207 1.791603 0.000000 2.499363 2.127220 3.313695 2.723391 3.997632 1.101229 3.399277 2.177193 3.935009 4.020620 3.500966 2.473824 4.075917 4.336727 5.135888 5.525659 6.171159 6.367374 7.726065 3.278514 4.498199 4.813575 0.000000 3.167039 2.163509 4.439143 2.830094 4.312420 1.119921 2.727421 2.188438 3.351458 4.923468 2.836364 3.249337 5.470291 5.719064 6.618674 7.002177 7.750888 7.948630 9.341528 2.810487 4.651332 4.974608 1.783793 0.000000 4.628312 2.157593 5.091714 2.774304 3.676873 2.714225 1.122772 3.320940 2.184179 4.870588 2.814392 4.129106 6.445636 7.108818 7.391320 8.487581 8.726567 9.244735 10.735502 2.503925 3.490529 4.223853 3.713966 2.513665 0.000000 5.036546 2.127952 4.625331 2.620204 2.717084 3.402996 1.104872 3.923523 2.178418 3.904718 3.495993 4.123076 6.008918 6.980695 6.673272 8.316494 8.066342 8.829435 10.329276 2.821119 2.073722 3.382921 4.233827 3.725755 1.791191 0.000000 4.891776 2.754694 4.877300 4.125153 4.958236 2.167581 3.335142 1.107529 2.815779 4.953880 2.181039 4.473310 5.637053 6.231317 6.244789 7.262140 7.278129 7.762392 9.039504 4.822167 4.928012 6.005079 2.479322 3.094929 4.017391 4.166070 0.000000 4.899039 3.443865 5.686672 4.675556 5.888650 2.170708 3.911534 1.106995 3.496422 6.084769 2.195122 4.906761 6.422740 6.683218 7.290815 7.724143 8.254401 8.475444 9.714103 5.051057 6.012672 6.804911 2.499163 2.490082 4.125993 4.963683 1.786498 0.000000 6.614156 3.452917 6.566070 4.621984 5.088773 3.929030 2.174547 3.497696 1.107333 6.011348 2.197961 5.944682 7.833619 8.689916 8.478382 9.973312 9.794912 10.506065 11.948493 4.766731 4.452024 5.858068 4.974494 4.156456 2.490673 2.501512 3.842170 4.355443 0.000000 6.002102 2.766624 5.514453 4.094023 4.391271 3.355257 2.168445 2.817382 1.107361 4.903809 2.181547 5.189410 6.640235 7.595832 7.103772 8.778791 8.365017 9.154798 10.548922 4.648454 3.791148 5.368271 4.177235 4.044551 3.094116 2.485962 2.654635 3.840752 1.788274 0.000000 4.374114 4.210080 2.136913 3.373447 2.213238 5.307306 5.107427 6.317780 6.150225 1.103708 6.986550 3.233635 2.761993 4.101740 2.748566 5.063758 4.062814 5.086125 6.500367 4.189193 2.759720 2.413153 5.081061 5.986776 5.809798 4.713690 6.006343 7.180014 6.921572 5.823297 0.000000 4.193010 3.089549 2.139733 2.917449 2.205497 4.112624 4.062605 4.827684 4.790449 1.106255 5.527342 3.004376 2.956965 4.304372 3.035012 5.333299 4.389848 5.405570 6.832510 3.986808 2.433429 3.083891 3.959328 5.008665 4.969160 3.874708 4.355541 5.723038 5.667275 4.314710 1.800827 0.000000 5.767826 3.401835 6.507930 4.652771 5.757250 2.839629 2.830101 2.180498 2.180197 6.519049 1.109841 5.560759 7.620464 8.102483 8.527287 9.344979 9.715518 10.114269 11.492934 4.668497 5.575199 6.542283 3.837890 2.672371 2.647504 3.830354 3.093734 2.497558 2.497008 3.093469 7.586520 6.277325 0.000000 6.635372 3.950878 6.903169 5.420725 6.267425 3.512122 3.503384 2.194921 2.194306 6.750276 1.106405 6.254929 7.893375 8.509503 8.559541 9.639336 9.686923 10.208869 11.520761 5.753461 5.931254 7.216712 4.346190 3.854034 3.835319 4.344352 2.503994 2.562662 2.567215 2.502748 7.794203 6.222395 1.781580 0.000000 2.175510 5.044164 2.724814 4.271762 4.864351 4.873295 6.458264 6.108730 7.478681 4.201358 7.394873 2.724654 2.176647 1.091318 3.435470 2.179990 3.911095 3.462215 4.740085 4.696694 5.894956 5.063687 3.950633 5.135648 6.699137 6.831219 6.132862 6.311740 8.477178 7.563026 4.605668 4.743603 7.666873 8.268719 0.000000 4.958415 5.258304 2.697763 4.769214 4.077084 5.953214 6.431307 6.734490 7.179075 2.539781 7.717951 4.087374 2.191167 3.446590 1.093912 3.899702 2.162100 3.444661 4.720774 5.743066 4.602198 4.505805 5.402898 6.804770 7.242498 6.284024 6.166419 7.419904 8.105136 6.674922 2.212531 2.465180 8.460280 8.371389 4.351159 0.000000 4.654956 7.295432 4.649684 6.631361 6.982097 7.059834 8.761318 8.070723 9.644290 5.962549 9.484022 5.095418 3.437193 2.160594 3.903127 1.097104 3.420288 2.176644 2.765298 7.154444 7.970915 7.161714 6.028063 7.429868 9.107349 9.106131 7.893373 8.146869 10.694054 9.572344 6.077670 6.339689 9.856463 10.234379 2.493674 4.996793 0.000000 6.430836 7.433567 4.625777 6.948445 6.445925 7.833449 8.728437 8.545859 9.403169 4.927327 9.727980 5.924654 3.444921 3.916671 2.165831 3.421785 1.096966 2.176891 2.767143 7.864676 7.056989 6.764352 7.056350 8.654599 9.498892 8.689964 7.914476 9.024807 10.389864 8.879374 4.535366 4.871903 10.473231 10.309151 5.007980 2.470685 4.335139 0.000000 6.965790 9.245971 6.317201 8.588862 8.591977 9.187296 10.702531 10.075660 11.520688 7.319202 11.483849 7.138319 4.908966 4.125104 4.611427 2.737367 3.424697 2.180517 1.104472 9.235193 9.493827 8.733644 8.173955 9.709572 11.196462 10.908486 9.697684 10.220067 12.577333 11.263971 7.125921 7.576694 11.995925 12.152754 4.830782 5.547621 2.540797 3.750732 0.000000 7.524076 9.281535 6.311331 8.690796 8.422361 9.426528 10.682866 10.213126 11.422974 6.997575 11.547050 7.396868 4.912481 4.628557 4.114846 3.439069 2.722374 2.181518 1.104464 9.472650 9.193532 8.614263 8.489331 10.105934 11.323116 10.763270 9.679074 10.493568 12.457867 11.010476 6.646188 7.110288 12.190725 12.154284 5.578418 4.797408 3.768704 2.516049 1.786965 0.000000 7.137728 8.942729 6.290249 8.554050 8.571442 8.817795 10.401408 9.466157 11.005832 7.181316 10.900060 7.188031 4.889023 4.350922 4.366316 3.078147 3.105512 2.179163 1.107777 9.349955 9.354636 8.923889 7.800772 9.485740 11.016119 10.658437 8.935785 9.581114 12.087463 10.630302 7.100681 7.175437 11.525093 11.436372 5.176386 5.184899 3.177152 3.227083 1.780314 1.781211 0.000000 C16H22N2O 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 0 236.18399999999986 AuxInfo=1/0/N:19,11,8,9,16,17,14,15,5,6,7,10,18,13,4,12,2,3,1/E:(3,4)(5,6)(7,8)(10,11)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,16.3,19.1/rA:41O1NNCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s2;s6;s7;s3s5;s8s9;s1s3s4;s3;s13;s13;s14;s15;s16s17;s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8715547 0.1692207 0.1627649 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= 12561 NPrTT= 63300 LenC2= 11016 LenP2D= 35133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.39D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -806.172588609822 -806.126732734572 0.045855875251 -806.403372029772 -0.276639295200 -806.407238452887 -0.003866423115 -806.519219029053 -0.111980576166 -806.555723258717 -0.036504229664 -806.556394759173 -0.000671500456 -806.556619509286 -0.000224750113 -806.556629205248 -0.000009695962 -806.556589088545 0.000040116704 -806.556589504148 -0.000000415603 -806.556589653010 -0.000000148862 -806.556589824718 -0.000000171708 -806.556589848048 -0.000000023330 -806.556589848622 -0.000000000573 -806.556589848700 -0.000000000078 -806.556589848693 0.000000000006 -806.556589849 17 8.024144298143e+02 -4.724915624978e+03 1.691396148846e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502110. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 3.84D+02 1.36D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 7.67D+01 1.91D+00. 123 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 3.17D-01 5.37D-02. 123 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 1.16D-04 1.38D-03. 67 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 9.32D-09 7.84D-06. 5 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 7.27D-13 8.70D-08. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 5.13D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 566 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.896 17.028 157.341 16.760 -16.681 154.584 387.586 32.488 275.990 51.602 -67.163 314.224 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3394.200S Wed Aug 9 21:22:32 2017 -18.73751 -14.04506 -13.99069 -9.99778 -9.94707 -9.94235 -9.93709 -9.91634 -9.91003 -9.90896 -9.90566 -9.90414 -9.90117 -9.89763 -9.89371 -9.88968 -9.88899 -9.88742 -9.88429 -0.95085 -0.87749 -0.83872 -0.77529 -0.73512 -0.70660 -0.68233 -0.67380 -0.67128 -0.64761 -0.61916 -0.57724 -0.56246 -0.54967 -0.54533 -0.52397 -0.49717 -0.48931 -0.46318 -0.45161 -0.42672 -0.41743 -0.41585 -0.40662 -0.39728 -0.39375 -0.37992 -0.37350 -0.36865 -0.36789 -0.36451 -0.36069 -0.35829 -0.35254 -0.33549 -0.33510 -0.32653 -0.32140 -0.31094 -0.30972 -0.30710 -0.29762 -0.29373 -0.27790 -0.26975 -0.26707 -0.25010 -0.22161 -0.20012 -0.18569 -0.16694 -0.05098 -0.03354 -0.00298 0.07202 0.07699 0.08492 0.09487 0.10223 0.10334 0.10547 0.10715 0.11096 0.11667 0.12690 0.12928 0.13332 0.13821 0.14343 0.14979 0.15520 0.15649 0.15967 0.16614 0.16884 0.16949 0.17687 0.18784 0.18908 0.19535 0.20049 0.20118 0.20505 0.20627 0.20868 0.21321 0.21996 0.22650 0.22911 0.24419 0.24899 0.25157 0.25957 0.26228 0.27144 0.27497 0.29024 0.29420 0.29951 0.30234 0.30906 0.31381 0.32346 0.32746 0.33174 0.34035 0.34829 0.35287 0.35819 0.36544 0.36789 0.37091 0.37659 0.38252 0.38913 0.40069 0.40322 0.40378 0.41534 0.42026 0.43210 0.43528 0.43628 0.43852 0.45062 0.46384 0.47697 0.48153 0.48517 0.49433 0.49884 0.50364 0.50863 0.52435 0.52693 0.55597 0.55952 0.57990 0.61257 0.61839 0.63676 0.65639 0.66291 0.67089 0.71982 0.73548 0.74932 0.75922 0.79655 0.80700 0.83398 0.85633 0.86120 0.87181 0.89659 0.90773 0.91056 0.93633 0.93892 0.94252 0.96347 0.97363 0.98354 0.99210 1.00444 1.02321 1.03124 1.03981 1.04730 1.06179 1.06689 1.08763 1.10208 1.10744 1.11261 1.11803 1.13749 1.15078 1.16162 1.17379 1.18687 1.20030 1.22569 1.24666 1.27658 1.28644 1.30191 1.31737 1.38747 1.39158 1.40151 1.47794 1.48205 1.55106 1.63218 1.77573 22.31394 22.45426 22.52019 22.54764 22.56432 22.58186 22.59390 22.60875 22.61953 22.63419 22.66109 22.66641 22.67795 22.68408 22.72338 22.79062 31.53511 31.56431 41.59283 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N 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 -0.247396 -0.106427 -0.212718 -0.158452 -0.495731 -0.365663 -0.355030 -0.398372 -0.397125 -0.392923 -0.401058 0.101713 0.429496 -0.344799 -0.366364 -0.392190 -0.410039 0.454134 -0.810452 0.241635 0.228950 0.229394 0.244380 0.181500 0.175236 0.201592 0.202248 0.195518 0.192554 0.202763 0.236432 0.248186 0.191362 0.213826 0.303765 0.241003 0.229301 0.227759 0.225057 0.222095 0.234839 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N C C C C C C C C C C C C C C C C -0.247396 -0.106427 -0.212718 0.083183 -0.037387 0.060216 0.021798 -0.000607 -0.001808 0.091695 0.004131 0.101713 0.429496 -0.041034 -0.125361 -0.162889 -0.182280 0.454134 -0.128460 0.00000 2.74828033e-01 8.82904510e-01 -9.13467246e-01 2.61896009e+02 1.70282527e+01 1.57341045e+02 1.67599524e+01 -1.66814627e+01 1.54583575e+02 -7.0207 -0.0007 -0.0007 -0.0005 4.9871 9.3397 12.8373 26.4378 46.2377 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9090 26.3067 46.0991 53.6785 78.2256 112.8276 132.9559 162.1969 182.3715 213.7489 239.9986 261.4683 282.7382 299.1772 330.1637 352.8012 357.1991 397.1267 403.9667 411.0348 427.4460 444.4990 502.5351 528.8686 545.8880 611.4896 637.7705 660.5235 682.8890 706.2078 717.7388 774.4017 799.8325 808.7503 816.8326 844.0377 852.0009 854.7157 879.4186 905.6052 923.6975 942.4936 949.1511 961.1294 984.5578 985.5196 989.4222 1009.3161 1030.7765 1037.2792 1046.7567 1061.6376 1077.9564 1098.4906 1104.4157 1121.2651 1135.4085 1145.6556 1154.7466 1192.6635 1199.4129 1202.6098 1208.5066 1224.9856 1228.3567 1258.2944 1267.6996 1272.6663 1288.1024 1302.1364 1313.2354 1322.2354 1323.8138 1334.5110 1344.1503 1351.8874 1358.6985 1361.3724 1380.7068 1388.1498 1397.1122 1420.3488 1454.9625 1459.4144 1463.8668 1468.2028 1471.4866 1472.5718 1473.7205 1482.2699 1484.4348 1512.4585 1576.8657 1616.4718 1628.7339 2834.5655 2865.0357 2909.6542 2969.5601 2972.5327 2984.2815 2986.1332 2995.1807 3019.2085 3031.6973 3035.9730 3044.7112 3053.1159 3053.9135 3061.8298 3076.9993 3082.2810 3099.6448 3121.1480 3125.0861 3161.5251 3190.5289 1.0384 4.2782 3.5544 2.9679 4.1992 3.2074 5.0316 3.0579 4.0528 2.8718 2.7647 2.5522 2.1679 4.4331 4.2321 2.8108 4.1546 2.1224 3.0070 2.9939 3.6676 2.9420 2.3637 2.6493 2.7014 3.7931 6.5820 5.5517 3.9960 3.1104 3.0761 4.1120 3.2519 1.7213 1.4968 2.8311 1.2962 1.4178 1.9679 2.8972 2.8889 1.3472 1.9542 1.4878 2.3578 1.4380 1.3691 2.9456 2.0766 2.0454 1.5475 1.8822 1.6626 2.8172 2.5241 2.9698 1.3854 2.1778 1.2680 1.2870 1.2553 1.4009 2.2181 2.2764 2.6332 1.2514 1.4876 1.1661 1.2072 1.7989 1.4853 1.4284 1.3942 1.3034 1.4201 1.5241 1.4269 3.3463 2.7611 1.4819 1.2289 3.1410 1.0890 1.0955 1.0879 1.0959 1.0826 1.0754 1.0814 1.1134 1.0966 2.6218 6.0915 9.5709 6.4814 1.0711 1.0713 1.0829 1.0622 1.0387 1.0613 1.0614 1.0596 1.0666 1.0906 1.0927 1.1027 1.0948 1.1032 1.1028 1.0891 1.0997 1.1007 1.0894 1.0905 1.0937 1.0942 0.0001 0.0017 0.0045 0.0050 0.0151 0.0241 0.0524 0.0474 0.0794 0.0773 0.0938 0.1028 0.1021 0.2338 0.2718 0.2061 0.3123 0.1972 0.2891 0.2980 0.3948 0.3425 0.3517 0.4366 0.4743 0.8357 1.5774 1.4271 1.0979 0.9140 0.9336 1.4529 1.2257 0.6633 0.5884 1.1883 0.5544 0.6103 0.8967 1.3999 1.4523 0.7051 1.0373 0.8098 1.3466 0.8229 0.7897 1.7680 1.3000 1.2966 0.9990 1.2499 1.1383 2.0029 1.8139 2.1999 1.0523 1.6841 0.9962 1.0786 1.0640 1.1938 1.9087 2.0126 2.3409 1.1674 1.4086 1.1128 1.1801 1.7971 1.5093 1.4714 1.4396 1.3676 1.5117 1.6411 1.5520 3.6540 3.1013 1.6824 1.4132 3.7335 1.3582 1.3747 1.3736 1.3918 1.3811 1.3739 1.3838 1.4414 1.4237 3.5336 8.9240 14.7346 10.1303 5.0705 5.1813 5.4018 5.5185 5.4072 5.5688 5.5763 5.6004 5.7286 5.9057 5.9338 6.0231 6.0130 6.0619 6.0912 6.0752 6.1556 6.2306 6.2525 6.2751 6.4409 6.5625 0.6502 0.6466 0.0339 0.5440 0.4402 0.3806 5.7356 5.4155 1.2298 0.0509 0.9083 0.9373 1.5654 3.4328 0.3121 2.2100 7.4553 2.1034 0.4423 0.0695 3.1701 0.0503 9.6536 12.9993 2.3680 0.2419 0.4659 7.8041 4.3192 3.2023 0.9133 15.5300 5.8135 1.5608 51.0592 8.2971 22.5936 5.6030 1.3114 5.3079 9.6689 1.9542 10.5124 4.3198 15.8257 4.2475 6.2239 0.9368 3.2918 14.6819 18.5621 6.8318 22.2654 2.2099 27.8335 6.9426 17.5546 15.8202 4.2147 6.9558 3.2901 8.4798 29.6159 36.4099 1.5197 4.7095 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