Gaussian 09 GINC-KIMIK2019 CBGUSER 000287062 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.1974999999998 0 1 AuxInfo=1/0/N:11,22,21,20,18,19,14,15,13,12,7,9,10,8,17,16,6,5,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:41O1OONCC3CC3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s7s8;s5;s5;s8;s9;s10;s10;s2s12;s3s13s16;s14;s15;s18s19;s2;s3;s4;s7;s7;s11;s11;s11;s12;s13;s14;s15;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6785.inp" -scrdir="/scratch/" chk=000287062.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 000287062 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 18 18 19 19 20 21 21 21 22 22 22 6 16 21 17 22 5 7 23 6 10 11 8 9 24 25 9 12 13 14 15 26 27 28 16 29 17 30 18 31 19 32 17 20 33 20 34 35 36 37 38 39 40 41 1.214 1.3882 1.4488 1.3673 1.4525 1.4913 1.4921 1.0256 1.5601 1.5305 1.5365 1.4815 1.5064 1.1169 1.1164 1.4006 1.4105 1.4023 1.403 1.4027 1.0938 1.0988 1.1009 1.3873 1.0932 1.4 1.0892 1.3972 1.0929 1.3981 1.0878 1.4289 1.3982 1.0892 1.3976 1.0888 1.088 1.0971 1.0942 1.0941 1.0957 1.0952 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 5 5 7 4 4 4 6 6 10 1 1 5 4 4 4 9 9 24 6 6 9 7 7 8 5 5 14 5 5 5 26 26 27 8 8 16 9 9 17 10 10 18 10 10 19 2 2 12 3 3 13 14 14 20 15 15 20 18 18 19 2 2 2 36 36 37 3 3 3 39 39 40 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 7 23 23 6 10 11 10 11 11 5 8 8 9 24 25 24 25 25 9 12 12 8 13 13 14 15 15 26 27 28 27 28 28 16 29 29 17 30 30 18 31 31 19 32 32 12 17 17 13 16 16 20 33 33 20 34 34 19 35 35 36 37 38 37 38 38 39 40 41 40 41 41 116.8866 118.5257 114.008 110.6263 110.0311 106.4445 115.4879 107.5928 109.53 109.0747 108.5539 120.3279 122.3184 117.3199 110.3321 113.6994 106.8696 108.7194 110.2108 106.9255 121.3416 118.4443 120.2116 120.5465 119.4357 120.0101 120.2815 120.5799 119.0883 112.1897 111.2002 110.3018 108.1857 107.8923 106.8632 120.1988 118.0278 121.7734 120.0861 121.2904 118.6223 120.408 120.3225 119.2651 120.3901 120.7004 118.9053 125.1366 115.1706 119.6909 112.7854 127.4184 119.7959 120.2539 119.7307 120.0152 120.2514 119.7863 119.9619 119.5882 120.1974 120.2136 101.6326 110.5322 110.3134 111.0794 111.024 111.825 101.7457 109.9617 109.9648 111.8984 111.875 111.0229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 16 16 16 22 22 17 17 17 7 7 7 23 23 23 5 5 5 23 23 23 4 4 10 10 11 11 4 4 6 6 11 11 4 4 4 6 6 6 10 10 10 1 1 5 5 4 4 24 24 25 25 6 6 12 12 6 6 9 9 7 7 8 8 5 5 15 15 5 5 14 14 8 8 29 29 9 9 30 30 10 10 31 31 10 10 32 32 2 2 12 12 14 14 33 33 15 15 34 34 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 16 16 21 21 21 17 17 22 22 22 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 12 17 36 37 38 13 16 39 40 41 6 10 11 6 10 11 9 24 25 9 24 25 1 8 1 8 1 8 14 15 14 15 14 15 26 27 28 26 27 28 26 27 28 9 12 9 12 8 13 8 13 8 13 7 13 7 13 16 29 16 29 17 30 17 30 18 31 18 31 19 32 19 32 2 17 2 17 3 16 3 16 20 33 20 33 20 34 20 34 3 13 3 13 19 35 19 35 18 35 18 35 6.068 -174.4374 177.5602 59.577 -64.6144 -179.0124 1.2071 -179.9746 61.2872 -61.2619 -61.8748 59.9178 -178.6857 173.4936 -64.7138 56.6827 56.8824 -65.559 176.7082 -178.1686 59.3901 -58.3428 -146.272 35.7919 88.224 -89.712 -30.4541 151.6099 -152.5076 30.0935 -32.3853 150.2157 86.6151 -90.7839 -75.5522 45.7624 164.1379 169.3685 -69.3169 49.0586 50.0821 171.3968 -70.2277 174.7751 -4.6527 -7.3329 173.2392 -23.7186 157.2863 101.602 -77.3931 -141.5063 39.4986 0.6176 179.607 -179.9646 -0.9752 -179.8022 0.2799 0.7633 -179.1546 179.5195 -0.8792 0.5189 -179.8798 -178.9553 0.2787 -1.5177 177.7162 178.9707 -0.2733 1.541 -177.703 179.3772 -0.0964 -0.7081 179.8184 -179.654 0.1451 0.7341 -179.4667 0.4811 -179.6884 -178.7609 1.0697 -0.5283 179.7092 178.7291 -1.0334 -0.1138 -179.8806 179.4105 -0.3563 0.5493 -179.7808 -179.2808 0.3891 -0.5258 179.8044 179.2363 -0.4335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 246 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= 14535 NPrTT= 74439 LenC2= 12760 LenP2D= 40680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.02D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00251 0.00312 0.00324 0.00617 0.00647 0.00939 0.01121 0.01439 0.01463 0.01715 0.01738 0.01920 0.01975 0.01981 0.01999 0.02044 0.02075 0.02095 0.02104 0.02112 0.02115 0.02120 0.02138 0.02153 0.02161 0.02345 0.02997 0.04547 0.05557 0.05625 0.05625 0.06295 0.06730 0.08172 0.09550 0.09680 0.09984 0.10079 0.10556 0.10598 0.11790 0.13669 0.15118 0.15275 0.15850 0.15915 0.15977 0.15993 0.16000 0.16001 0.16003 0.16006 0.16017 0.16063 0.16099 0.16102 0.16279 0.16425 0.17310 0.19679 0.21991 0.22000 0.22689 0.23404 0.23816 0.24548 0.24563 0.24909 0.25120 0.25475 0.25774 0.26762 0.29274 0.29954 0.31236 0.31593 0.31854 0.31979 0.32145 0.33086 0.33555 0.33814 0.33820 0.34013 0.34109 0.34171 0.34217 0.34322 0.34339 0.34599 0.34705 0.34884 0.34914 0.34985 0.35094 0.35172 0.36008 0.37288 0.38282 0.39758 0.41520 0.41720 0.41906 0.42348 0.42834 0.44667 0.44726 0.45313 0.45801 0.45932 0.46459 0.47850 0.50797 0.57778 0.80581 0.88362 RFO step: Lambda=-1.07706533D-07. 1 2 3 0.00144525 0.00000288 0.00000000 0.00000278 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 2.39949 2.66010 2.77053 2.63471 2.79322 2.79644 2.77678 1.93678 2.94138 2.95417 2.92560 2.80274 2.86727 2.11565 2.08935 2.68462 2.68670 2.65955 2.68238 2.68010 2.08980 2.08598 2.08018 2.65194 2.06772 2.67050 2.06958 2.66930 2.07009 2.67023 2.07347 2.71761 2.67217 2.07138 2.67037 2.07165 2.07079 2.07864 2.09171 2.09143 2.08056 2.08776 2.07901 2.04158 2.11760 2.04802 1.98485 2.00652 1.86250 2.00116 1.88692 1.90393 1.91346 1.89471 2.10472 2.12580 2.05194 1.92390 1.97850 1.89499 1.88480 1.91558 1.86478 2.12344 2.06943 2.08977 2.09224 2.11614 2.07480 2.11866 2.09552 2.06709 1.92128 1.91787 1.92270 1.90824 1.89670 1.89670 2.11813 2.03780 2.12697 2.12812 2.11425 2.04064 2.10682 2.08644 2.08990 2.11076 2.09012 2.08224 2.16452 2.04119 2.07720 2.00327 2.20093 2.07805 2.10125 2.08821 2.09373 2.09780 2.09048 2.09491 2.08264 2.10104 2.09951 1.83459 1.94226 1.93908 1.91765 1.91744 1.91162 1.81707 1.93381 1.93909 1.92318 1.93815 1.91119 0.00217 3.11846 -3.13697 1.07123 -1.06388 -2.65241 0.53640 2.91806 0.85097 -1.27770 -1.04263 1.06746 -3.09968 2.82735 -1.34575 0.77029 0.95358 -1.16143 3.05244 -2.92522 1.24296 -0.82636 -2.61839 0.56350 1.49376 -1.60754 -0.57886 2.60303 -2.74943 0.45968 -0.66230 2.54681 1.42199 -1.65209 -1.17928 0.92332 3.01254 3.07980 -1.10078 0.98844 1.00149 3.10409 -1.08987 3.10249 -0.07485 -0.07992 3.02593 -0.35856 2.77955 1.81143 -1.33363 -2.44498 0.69314 -0.03608 3.10890 -3.14153 0.00346 -3.09887 0.01751 0.00769 3.12407 -3.13648 -0.01609 0.00167 3.12206 -3.08006 0.05394 -0.00492 3.12909 3.07954 -0.05029 0.00349 -3.12635 3.09247 -0.02334 -0.02262 -3.13843 -3.11531 -0.01736 0.04663 -3.13861 0.00236 3.14140 -3.13163 0.00741 0.00052 -3.14091 3.13041 -0.01102 0.00276 -3.08979 3.12037 0.02782 0.00172 -3.14069 -3.13731 0.00346 -0.00315 3.13927 3.13828 -0.00249 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00003 -0.00005 -0.00004 0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 0.00015 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00009 0.00008 0.00001 -0.00010 0.00014 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 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0.00026 0.00010 0.00024 0.00007 -0.00019 -0.00003 -0.00012 0.00004 0.00011 0.00010 0.00004 0.00003 0.00001 0.00011 -0.00016 -0.00006 -0.00003 -0.00013 -0.00008 -0.00019 -0.00001 0.00009 0.00004 0.00014 0.00007 -0.00001 0.00008 0.00000 0.00027 0.00020 0.00018 0.00010 0.00002 0.00003 0.00013 0.00014 0.00006 0.00003 -0.00004 -0.00007 -0.00028 -0.00018 -0.00021 -0.00011 0.00008 0.00002 0.00007 0.00001 -0.00012 -0.00005 -0.00009 -0.00003 0.00003 0.00001 0.00003 0.00003 -0.00004 0.00006 0.00002 -0.00002 -0.00008 -0.00013 0.00004 -0.00004 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00011 -0.00008 -0.00005 0.00007 0.00001 -0.00005 -0.00007 -0.00012 -0.00004 -0.00005 0.00009 0.00007 0.00005 0.00005 -0.00001 -0.00004 0.00002 0.00006 -0.00006 0.00005 -0.00008 0.00001 -0.00002 0.00004 -0.00002 0.00007 -0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00003 0.00000 -0.00003 -0.00004 0.00003 -0.00003 0.00000 0.00005 0.00000 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00017 0.00015 0.00002 -0.00013 0.00019 -0.00007 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00003 -0.00004 -0.00025 0.00023 -0.00018 0.00013 0.00008 0.00007 0.00019 -0.00008 -0.00006 -0.00007 0.00053 0.00058 0.00421 0.00456 0.00447 -0.00029 -0.00029 -0.00029 -0.00013 -0.00012 -0.00012 -0.00033 -0.00045 -0.00045 -0.00049 -0.00061 -0.00062 0.00052 0.00058 0.00058 0.00065 0.00044 0.00050 0.00060 0.00056 0.00049 0.00045 0.00065 0.00061 -0.00005 -0.00002 -0.00003 0.00008 0.00010 0.00010 -0.00009 -0.00007 -0.00007 -0.00025 -0.00037 -0.00032 -0.00043 0.00065 0.00046 0.00077 0.00058 0.00076 0.00058 -0.00036 -0.00018 -0.00024 -0.00006 0.00019 0.00025 0.00008 0.00013 0.00011 0.00021 -0.00007 0.00003 -0.00009 -0.00017 -0.00006 -0.00013 0.00006 0.00014 0.00003 0.00011 0.00015 0.00003 0.00010 -0.00003 0.00021 0.00018 0.00012 0.00008 0.00001 0.00003 0.00009 0.00010 0.00004 0.00001 -0.00004 -0.00007 -0.00032 -0.00027 -0.00021 -0.00015 0.00006 0.00000 0.00004 -0.00001 -0.00008 -0.00003 -0.00005 0.00000 2.39952 2.66011 2.77056 2.63474 2.79318 2.79650 2.77680 1.93676 2.94130 2.95404 2.92564 2.80270 2.86728 2.11563 2.08938 2.68461 2.68668 2.65954 2.68239 2.68008 2.08980 2.08597 2.08018 2.65192 2.06773 2.67054 2.06958 2.66930 2.07009 2.67024 2.07346 2.71761 2.67217 2.07138 2.67035 2.07165 2.07079 2.07864 2.09170 2.09141 2.08052 2.08787 2.07893 2.04152 2.11766 2.04803 1.98480 2.00646 1.86238 2.00112 1.88688 1.90402 1.91353 1.89475 2.10477 2.12579 2.05190 1.92391 1.97857 1.89493 1.88485 1.91550 1.86479 2.12341 2.06947 2.08975 2.09231 2.11609 2.07479 2.11865 2.09553 2.06709 1.92128 1.91790 1.92273 1.90824 1.89667 1.89666 2.11817 2.03777 2.12696 2.12817 2.11425 2.04059 2.10682 2.08645 2.08989 2.11076 2.09014 2.08222 2.16436 2.04134 2.07722 2.00314 2.20112 2.07799 2.10125 2.08821 2.09372 2.09781 2.09046 2.09491 2.08264 2.10103 2.09952 1.83458 1.94223 1.93907 1.91766 1.91745 1.91165 1.81704 1.93357 1.93933 1.92300 1.93828 1.91127 0.00224 3.11866 -3.13704 1.07116 -1.06395 -2.65188 0.53698 2.92227 0.85553 -1.27324 -1.04292 1.06717 -3.09997 2.82722 -1.34587 0.77017 0.95325 -1.16187 3.05199 -2.92571 1.24235 -0.82697 -2.61787 0.56408 1.49434 -1.60689 -0.57843 2.60353 -2.74883 0.46024 -0.66181 2.54726 1.42263 -1.65148 -1.17933 0.92330 3.01251 3.07988 -1.10068 0.98853 1.00140 3.10403 -1.08995 3.10223 -0.07522 -0.08024 3.02550 -0.35792 2.78002 1.81220 -1.33305 -2.44422 0.69372 -0.03644 3.10872 3.14142 0.00340 -3.09868 0.01776 0.00777 3.12421 -3.13637 -0.01588 0.00160 3.12210 -3.08015 0.05378 -0.00497 3.12896 3.07960 -0.05015 0.00352 -3.12624 3.09262 -0.02331 -0.02253 -3.13846 -3.11510 -0.01719 0.04674 -3.13853 0.00237 3.14143 -3.13154 0.00751 0.00056 -3.14090 3.13037 -0.01109 0.00244 -3.09006 3.12016 0.02767 0.00178 -3.14068 -3.13727 0.00345 -0.00323 3.13923 3.13823 -0.00249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000020 0.008949 0.001445 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.725041e-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 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 18 18 19 19 20 21 21 21 22 22 22 6 16 21 17 22 5 7 23 6 10 11 8 9 24 25 9 12 13 14 15 26 27 28 16 29 17 30 18 31 19 32 17 20 33 20 34 35 36 37 38 39 40 41 1.2698 1.4077 1.4661 1.3942 1.4781 1.4798 1.4694 1.0249 1.5565 1.5633 1.5482 1.4831 1.5173 1.1196 1.1056 1.4206 1.4217 1.4074 1.4195 1.4182 1.1059 1.1039 1.1008 1.4033 1.0942 1.4132 1.0952 1.4125 1.0954 1.413 1.0972 1.4381 1.4141 1.0961 1.4131 1.0963 1.0958 1.1 1.1069 1.1067 1.101 1.1048 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 17 5 5 7 4 4 4 6 6 10 1 1 5 4 4 4 9 9 24 6 6 9 7 7 8 5 5 14 5 5 5 26 26 27 8 8 16 9 9 17 10 10 18 10 10 19 2 2 12 3 3 13 14 14 20 15 15 20 18 18 19 2 2 2 36 36 37 3 3 3 39 39 40 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 7 23 23 6 10 11 10 11 11 5 8 8 9 24 25 24 25 25 9 12 12 8 13 13 14 15 15 26 27 28 27 28 28 16 29 29 17 30 30 18 31 31 19 32 32 12 17 17 13 16 16 20 33 33 20 34 34 19 35 35 36 37 38 37 38 38 39 40 41 40 41 41 116.9737 121.3295 117.3431 113.7233 114.9653 106.7132 114.658 108.1128 109.0873 109.6331 108.5587 120.5913 121.7993 117.5676 110.2312 113.3599 108.5749 107.9909 109.7546 106.844 121.664 118.5696 119.7349 119.8766 121.246 118.8771 121.3904 120.0645 118.4355 110.0815 109.8858 110.1624 109.3339 108.6726 108.6729 121.36 116.7574 121.8663 121.9322 121.1373 116.92 120.7117 119.5444 119.7425 120.9379 119.755 119.3037 124.0181 116.9517 119.0146 114.7787 126.104 119.0637 120.3927 119.6454 119.9618 120.1953 119.7755 120.0292 119.3262 120.3805 120.2933 105.1143 111.2833 111.1011 109.8731 109.861 109.5279 104.1105 110.7994 111.1019 110.1902 111.0479 109.5029 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 16 16 16 22 22 17 17 17 7 7 7 23 23 23 5 5 5 23 23 23 4 4 10 10 11 11 4 4 6 6 11 11 4 4 4 6 6 6 10 10 10 1 1 5 5 4 4 24 24 25 25 6 6 12 12 6 6 9 9 7 7 8 8 5 5 15 15 5 5 14 14 8 8 29 29 9 9 30 30 10 10 31 31 10 10 32 32 2 2 12 12 14 14 33 33 15 15 34 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 16 16 21 21 21 17 17 22 22 22 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 12 17 36 37 38 13 16 39 40 41 6 10 11 6 10 11 9 24 25 9 24 25 1 8 1 8 1 8 14 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-179.9483 -179.7546 0.1984 -0.1803 179.8666 179.8101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1974999999998 AuxInfo=1/0/N:11,22,21,20,18,19,14,15,13,12,7,9,10,8,17,16,6,5,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:41O1OONCC3CC3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s7s8;s5;s5;s8;s9;s10;s10;s2s12;s3s13s16;s14;s15;s18s19;s2;s3;s4;s7;s7;s11;s11;s11;s12;s13;s14;s15;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.153054 0.000000 6.390683 2.855248 0.000000 3.517445 6.406397 6.011177 0.000000 2.412547 6.308596 6.493801 1.491348 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0.42281 0.28095 0.27068 1.13228 0.85939 0.93985 0.90059 1.12951 1.19621 1.12794 0.33692 0.37517 0.29846 1.13228 0.85938 0.94475 0.88936 1.02146 1.20407 1.22563 0.17375 0.38969 0.40185 1.15945 0.83083 0.83650 0.81713 1.02640 1.05763 0.93727 0.23321 0.26703 0.16739 1.17435 0.81373 0.72470 0.59820 0.88283 0.88938 0.80024 0.08504 0.01902 0.01928 1.17454 0.81351 0.78715 0.38219 0.91606 0.79023 0.78874 0.06453 0.10413 0.13014 1.17427 0.81411 0.72545 0.70505 0.87616 0.84656 0.93165 0.16477 0.13842 0.21778 1.17425 0.81369 0.74506 0.47598 0.89595 0.86740 0.88459 -0.01355 0.02322 -0.02451 1.17434 0.81372 0.75733 0.39561 0.89452 0.84342 0.86614 -0.07640 -0.02999 -0.06849 1.17438 0.81381 0.75429 0.38853 0.82922 0.84285 0.92478 0.04574 -0.01141 -0.27705 1.17421 0.81419 0.72510 0.70917 0.91104 0.86885 0.94665 0.21100 0.15233 0.26346 1.17425 0.81391 0.74270 0.56843 0.89389 0.86578 0.89761 0.11784 0.21623 0.22919 1.17427 0.81397 0.74426 0.56593 0.89435 0.87425 0.88917 0.13271 0.21520 0.24183 1.17434 0.81397 0.75083 0.56017 0.85140 0.85920 0.92559 0.19419 0.17928 0.10992 1.17433 0.81400 0.74890 0.53056 0.84692 0.85345 0.93804 0.15322 0.15569 0.21523 1.17434 0.81389 0.76485 0.30712 0.82024 0.90610 0.84864 0.02761 0.09243 0.01589 1.17439 0.81385 0.77448 0.31609 0.85226 0.81565 0.89044 -0.01109 0.10122 0.08645 1.17438 0.81408 0.75474 0.52265 0.83378 0.84388 0.94410 0.10621 0.09192 0.15505 1.17438 0.81410 0.75463 0.51987 0.84447 0.85174 0.92636 0.18849 0.18242 -0.00277 1.17438 0.81413 0.75481 0.52613 0.84421 0.85644 0.92229 0.17392 0.17391 0.01096 1.17433 0.81426 0.75160 0.68279 0.97419 0.85278 0.82197 0.21391 0.13121 0.11923 1.17434 0.81418 0.75490 0.67519 0.73309 0.98247 0.92719 0.08675 0.19520 0.15913 0.51026 0.22515 0.50877 0.25967 0.51057 0.26195 0.51529 0.26143 0.51059 0.24676 0.50745 0.23612 0.50945 0.20217 0.51375 0.22188 0.51585 0.21068 0.52169 0.25536 0.51951 0.25161 0.52008 0.25147 0.51966 0.24809 0.51503 0.24667 0.51573 0.25071 0.51659 0.25197 0.51796 0.25994 0.51519 0.25091 0.51450 0.24734 1.5545 -1.9146 -0.3153 2.4863 -106.1539 -134.5792 -120.1792 5.8507 -12.3642 -0.4649 14.1502 -14.2751 0.1249 5.8507 -12.3642 -0.4649 92.0230 16.8729 -47.7242 -0.1007 -12.2132 -33.4843 -11.2426 -1.6440 -10.0393 -12.3231 -6445.2134 -1513.1461 -1336.0125 307.0259 -273.1152 244.8912 101.6326 -144.1237 59.2839 -1289.4071 -1294.0106 -497.9323 27.0030 -41.8685 124.9118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:11,22,21,20,18,19,14,15,13,12,7,9,10,8,17,16,6,5,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:41O1OONCC3CC3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s7s8;s5;s5;s8;s9;s10;s10;s2s12;s3s13s16;s14;s15;s18s19;s2;s3;s4;s7;s7;s11;s11;s11;s12;s13;s14;s15;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.170224 0.000000 6.474883 2.900500 0.000000 3.577022 6.450089 6.084016 0.000000 2.458990 6.345425 6.573136 1.479811 0.000000 1.269757 4.978363 5.712092 2.436672 1.556513 0.000000 4.224353 5.779371 4.909474 1.469407 2.519230 2.955860 0.000000 2.407638 3.775471 4.229635 2.776230 2.599847 1.483144 2.543206 0.000000 3.692258 4.262265 3.683724 2.450169 2.955971 2.535751 1.517296 1.420640 0.000000 3.239443 6.905842 7.073567 2.562023 1.563282 2.541256 3.132425 3.411588 3.646270 0.000000 2.840196 7.475437 7.929083 2.451760 1.548161 2.537491 3.828222 3.844594 4.349026 2.526112 0.000000 2.838545 2.482184 3.766253 4.183395 3.898665 2.497575 3.848014 1.421741 2.458281 4.593777 4.997992 0.000000 4.842477 3.718586 2.364837 3.747543 4.361243 3.809190 2.549158 2.435167 1.407372 4.929379 5.748438 2.805478 0.000000 3.180150 6.911422 7.515455 3.849036 2.601982 2.953989 4.305389 3.880070 4.445606 1.419454 3.302876 4.733951 5.625146 0.000000 4.628710 7.859763 7.568237 2.952174 2.583933 3.795390 3.296734 4.410132 4.219566 1.418247 3.406885 5.669553 5.368677 2.437920 0.000000 4.241795 1.407665 2.524863 5.066936 5.058752 3.799849 4.374158 2.463205 2.856915 5.672006 6.263182 1.403345 2.457570 5.859119 6.573584 0.000000 5.088677 2.425837 1.394226 4.889454 5.251645 4.323494 3.858388 2.841244 2.466092 5.822062 6.586029 2.448517 1.413168 6.259176 6.451286 1.438097 0.000000 4.529026 7.850038 8.357663 5.004801 3.901732 4.334309 5.305265 5.106891 5.525671 2.461324 4.532347 5.875660 6.577243 1.412535 2.816383 6.873961 7.203907 0.000000 5.643618 8.699363 8.407517 4.354379 3.891659 4.948608 4.526987 5.522897 5.347752 2.463459 4.609886 6.655262 6.361521 2.820830 1.413025 7.494928 7.373893 2.440032 0.000000 5.609578 8.699044 8.777476 5.216154 4.414637 5.172238 5.404228 5.821593 5.919088 2.852880 5.079454 6.749440 6.910886 2.452724 2.449901 7.633199 7.719152 1.414051 1.413101 0.000000 4.980504 1.466100 4.365481 7.039783 6.659613 5.154903 6.622221 4.282304 5.139454 7.207882 7.603275 2.861368 4.906712 6.985286 8.329994 2.450133 3.757952 7.923017 9.133468 8.954497 0.000000 7.268580 2.796734 1.478110 7.291814 7.716431 6.684081 6.229484 5.227499 4.923640 8.316879 8.979880 4.454504 3.700096 8.667739 8.925556 3.079517 2.504348 9.548902 9.785915 10.079811 4.154607 0.000000 4.392996 7.451590 6.920598 1.024898 2.112017 3.352287 2.116799 3.800510 3.370884 2.962708 2.587860 5.204219 4.571917 4.345538 2.981658 6.062690 5.795868 5.379698 4.353666 5.391180 8.057113 8.152191 0.000000 4.735240 6.204130 5.193883 2.171892 2.903868 3.497648 1.119552 3.144080 2.145907 2.923212 4.291366 4.382448 2.950216 4.042529 2.727794 4.838037 4.251374 4.789952 3.749252 4.676060 7.070231 6.610025 2.609189 0.000000 5.146290 6.242376 4.953155 2.101576 3.439050 3.899060 1.105636 3.364461 2.158387 4.144126 4.547822 4.551484 2.733864 5.380167 4.116618 4.866455 4.108992 6.345388 5.317682 6.326155 7.215349 6.246641 2.392370 1.786948 0.000000 3.903213 8.435356 8.653913 2.764831 2.189855 3.503458 4.160162 4.715858 4.988463 2.738301 1.105874 5.962258 6.377498 3.650092 3.179341 7.172371 7.355106 4.655829 4.297306 4.932647 8.636794 9.786128 2.492051 4.470961 4.771964 0.000000 3.037018 7.435158 7.909368 2.641296 2.185836 2.798971 4.040148 3.955791 4.466419 3.494352 1.103854 5.025367 5.800118 4.295700 4.348934 6.252551 6.585460 5.584944 5.627019 6.156424 7.559559 8.857807 2.758070 4.737155 4.580126 1.802706 0.000000 2.573178 7.619195 8.425163 3.410180 2.187087 2.748800 4.673597 4.211860 4.977760 2.780023 1.100786 5.167730 6.364768 3.063541 3.850372 6.522299 7.045963 4.249232 4.848659 5.020034 7.546034 9.410203 3.651417 5.054805 5.496442 1.792811 1.791171 0.000000 2.457046 2.778802 4.697292 4.765054 4.186511 2.643829 4.691671 2.149268 3.427169 4.856558 5.054166 1.094191 3.898498 4.747941 6.088977 2.188140 3.457891 5.895947 7.023745 6.946128 2.558131 5.190200 5.766785 5.216565 5.465420 6.094485 5.074513 5.001251 0.000000 5.826000 4.568437 2.510615 4.155591 5.012353 4.714513 2.784125 3.439810 2.184974 5.499105 6.393736 3.899923 1.095175 6.320338 5.682939 3.433392 2.144261 7.172948 6.620128 7.312778 5.858936 3.901319 4.809827 3.025162 2.602756 6.888467 6.445764 7.113732 4.993341 0.000000 2.448713 6.431726 7.445961 4.190229 2.800644 2.635572 4.707212 3.665088 4.552887 2.179064 3.345413 4.278237 5.713489 1.095446 3.432694 5.501794 6.141607 2.174983 3.916225 3.442219 6.305967 8.462650 4.816715 4.648059 5.797103 3.951220 4.199304 2.860118 4.063714 6.548713 0.000000 5.117537 8.148603 7.545356 2.592410 2.775583 4.135508 2.920889 4.616184 4.157511 2.181730 3.529516 5.975119 5.260680 3.435959 1.097231 6.794192 6.491066 3.913513 2.172146 3.438615 8.748357 8.932069 2.328121 2.403088 3.502160 3.146142 4.299146 4.230077 6.516399 5.413697 4.344951 0.000000 4.937600 8.111227 8.888207 5.971334 4.774761 4.972682 6.255796 5.736033 6.304111 3.450009 5.315428 6.299302 7.289615 2.174497 3.912488 7.284208 7.755406 1.096127 3.435273 2.179271 8.025856 9.995295 6.403177 5.767100 7.321470 5.515631 6.339527 4.852056 6.171147 7.948348 2.498177 5.009621 0.000000 6.675339 9.528833 8.970190 4.980600 4.759293 5.905191 5.049364 6.384521 6.023427 3.452231 5.432306 7.553828 6.938992 3.917078 2.176461 8.302293 8.033544 3.436014 1.096271 2.179260 10.057699 10.394120 4.817461 4.174298 5.678483 4.970160 6.404729 5.766213 8.000837 7.041220 5.012473 2.494491 4.345024 0.000000 6.621901 9.525144 9.577104 6.281974 5.510316 6.234684 6.401145 6.837885 6.906704 3.948695 6.131334 7.698219 7.815568 3.446702 3.444105 8.520487 8.588388 2.183502 2.181714 1.095816 9.763967 10.879308 6.417560 5.594711 7.287966 5.927238 7.218257 6.020522 7.876486 8.167694 4.347803 4.343330 2.515684 2.514482 0.000000 6.052687 2.049481 4.800046 8.109826 7.756333 6.254538 7.630264 5.353580 6.128207 8.272478 8.699279 3.935118 5.744076 8.004063 9.373445 3.329373 4.475198 8.876936 10.131823 9.909196 1.099969 4.281010 9.126073 8.053300 8.175484 9.735837 8.639464 8.623495 3.651209 6.617093 7.315268 9.797664 8.915358 11.042486 10.673713 0.000000 4.607350 2.133713 4.874718 6.851072 6.455477 4.916541 6.623666 4.208434 5.197511 7.196923 7.218789 2.847637 5.139207 7.039565 8.398035 2.771246 4.124109 8.105553 9.312425 9.186520 1.106886 4.660465 7.841950 7.214912 7.190266 8.290898 7.044963 7.141626 2.345090 6.133122 6.287509 8.773468 8.247485 10.267980 10.061049 1.806351 0.000000 4.587163 2.131344 4.850947 6.923752 6.351214 4.865101 6.568155 4.173581 5.151293 6.701983 7.302006 2.838029 5.099442 6.293531 7.850406 2.765395 4.105982 7.127544 8.536541 8.216763 1.106739 4.882491 7.944936 6.893167 7.298810 8.317591 7.401528 7.134051 2.349361 6.093964 5.575462 8.389698 7.128211 9.491825 8.972512 1.806097 1.808048 0.000000 8.281497 3.874204 2.047060 8.005397 8.551159 7.621807 6.844829 6.146597 5.664329 9.114257 9.846211 5.486234 4.334972 9.527584 9.604373 4.123906 3.338648 10.355004 10.427970 10.784918 5.210542 1.100982 8.805016 7.162265 6.731720 10.596656 9.723874 10.337851 6.266792 4.272775 9.397967 9.540812 10.830837 10.953394 11.549018 5.240703 5.736535 5.924743 0.000000 7.093343 2.837784 2.136616 7.208209 7.658576 6.576319 6.292654 5.177436 4.984102 8.447745 8.794413 4.375491 3.898120 8.853242 9.142727 3.117138 2.756651 9.856409 10.119525 10.453753 4.054457 1.104793 8.056786 6.844733 6.258085 9.639466 8.542307 9.232414 5.039512 4.190835 8.576136 9.106014 10.327241 10.769451 11.320176 4.206628 4.308874 4.940141 1.808964 0.000000 7.304802 2.360832 2.136842 7.781957 8.016949 6.862769 6.773204 5.457116 5.373857 8.516008 9.284220 4.474196 4.264317 8.688189 9.209224 3.082483 2.919077 9.506151 9.987167 10.128805 3.564008 1.100163 8.701195 7.088523 6.942515 10.141970 9.223605 9.598196 5.046675 4.623446 8.399844 9.341161 9.837253 10.650861 10.883069 3.499139 4.251585 4.255281 1.814543 1.800693 0.000000 0.5119479 0.1584442 0.1517056 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= 247 248 248 250 250 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 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 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= 14535 NPrTT= 74439 LenC2= 12696 LenP2D= 40333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.16D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 247 247 248 248 248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -976.077271208966 -976.133373716860 -0.056102507894 -976.320261400840 -0.186887683980 -973.654626057425 2.665635343415 -976.138234477618 -2.483608420192 -976.406224125322 -0.267989647704 -976.418490990919 -0.012266865597 -976.419833984513 -0.001342993594 -976.420328737410 -0.000494752897 -976.420345398565 -0.000016661155 -976.420577282967 -0.000231884402 -976.420576002250 0.000001280717 -976.420578331180 -0.000002328930 -976.420578409460 -0.000000078280 -976.420578498359 -0.000000088899 -976.420578507021 -0.000000008662 -976.420578507166 -0.000000000145 -976.420578507278 -0.000000000111 -976.420578507249 0.000000000028 -976.420578507 19 9.726567007128e+02 -5.845531012955e+03 2.112265996567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.11596396e-01 -7.53266257e-01 -1.24037071e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006661925 0.053064293 -0.057352549 0.001887993 0.003736953 -0.005285265 0.002964378 -0.003776211 0.002880722 0.003062453 -0.011998271 -0.003843727 0.005326207 0.009217573 0.009249284 -0.006837376 -0.046701855 0.052239350 -0.003810072 0.006825414 0.010920670 -0.006287370 0.008294821 -0.003027151 -0.004636029 -0.009620313 0.011962061 0.006485842 0.002731957 0.002148746 0.000669366 0.009383547 -0.004665401 -0.000303310 0.005178203 -0.004752824 -0.007667156 0.006834025 -0.003679878 0.004521544 0.004036281 -0.007858449 -0.001190369 -0.001128694 0.004222549 0.001816601 -0.006975035 0.006100992 -0.013286986 -0.000772076 0.006840234 0.000120414 -0.000264759 -0.009637175 -0.006517533 -0.004848899 0.005512129 -0.005814363 -0.007054765 -0.005466334 0.009830513 -0.007239253 0.000275045 0.010796486 -0.012478652 0.007156834 -0.003299932 0.003619404 0.004076820 -0.001213790 0.000282554 -0.000719155 -0.000332690 -0.000650160 -0.006455884 -0.006615031 -0.003629488 0.002939622 0.003858436 0.000331447 0.002994741 -0.000555316 -0.001228301 -0.001758768 -0.000896882 0.000605091 -0.000102897 0.001159037 -0.002057378 0.002221788 0.001264428 0.000446980 0.000112204 0.000760562 0.000344657 0.006504573 0.000067365 -0.000351115 -0.004637105 -0.003280745 -0.002992588 0.002533571 -0.003055924 -0.003684214 -0.002466594 0.001591511 0.005515632 -0.006504740 -0.001100122 0.008300378 -0.000313932 -0.004060702 0.002337171 -0.007278148 0.007340023 -0.002145877 -0.001582207 0.005676464 0.000044187 -0.001307863 0.004900149 -0.001532661 -0.002195890 0.057352549 0.010784156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -976.436697207026 -976.436708906295 -0.000011699269 -976.436708718029 0.000000188266 -976.436708946943 -0.000000228913 -976.436708952231 -0.000000005288 -976.436708954618 -0.000000002387 -976.436708954782 -0.000000000164 -976.436708954795 -0.000000000013 -976.436708954812 -0.000000000017 -976.436708955 9 9.716172836706e+02 -5.800028721188e+03 2.090224508177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800310 -18.794001 -18.743563 -13.988628 -9.977059 -9.975655 -9.972027 -9.955763 -9.948239 -9.943613 -9.931629 -9.921598 -9.912093 -9.911630 -9.909175 -9.906613 -9.904528 -9.903267 -9.902690 -9.902247 -9.897382 -9.879727 -0.980306 -0.961648 -0.938952 -0.842838 -0.784260 -0.770534 -0.713706 -0.702162 -0.691510 -0.670415 -0.661342 -0.650373 -0.635290 -0.605579 -0.581263 -0.556321 -0.542583 -0.535087 -0.528211 -0.490707 -0.473221 -0.471751 -0.455724 -0.440920 -0.426615 -0.421686 -0.419430 -0.408138 -0.404251 -0.399472 -0.397118 -0.391651 -0.383577 -0.380309 -0.373404 -0.370037 -0.363079 -0.357379 -0.345269 -0.341992 -0.328361 -0.324317 -0.316546 -0.313294 -0.307534 -0.299965 -0.294713 -0.292800 -0.289874 -0.271059 -0.259458 -0.222898 -0.219434 -0.214906 -0.199876 -0.187695 -0.171902 -0.084764 -0.036034 -0.034924 -0.031227 0.005314 0.023180 0.052667 0.057268 0.085925 0.090918 0.095268 0.102990 0.106175 0.109221 0.118202 0.121465 0.133986 0.138951 0.139319 0.144259 0.148621 0.157726 0.159575 0.162906 0.163972 0.167079 0.173246 0.177525 0.180831 0.188366 0.189927 0.197122 0.203126 0.206950 0.212747 0.215727 0.219009 0.227058 0.237139 0.240819 0.250482 0.254295 0.255885 0.259541 0.263075 0.274758 0.276758 0.283284 0.290540 0.298049 0.298964 0.304279 0.310889 0.318635 0.320618 0.329525 0.333744 0.338507 0.349779 0.357706 0.362793 0.367992 0.369523 0.372044 0.378144 0.389603 0.394583 0.398712 0.402747 0.408577 0.413112 0.414563 0.422452 0.425044 0.433057 0.441384 0.447839 0.451087 0.465408 0.474224 0.484956 0.487745 0.494999 0.500893 0.507784 0.527211 0.532761 0.548500 0.558067 0.573072 0.586785 0.595716 0.602692 0.608399 0.625412 0.629817 0.651472 0.655517 0.663406 0.675803 0.706823 0.709263 0.727116 0.739228 0.751466 0.767257 0.794629 0.802271 0.808200 0.829664 0.847322 0.855552 0.865259 0.873253 0.887659 0.899598 0.911388 0.918828 0.928953 0.934190 0.940412 0.965881 0.994079 0.996234 1.008217 1.025872 1.047154 1.049650 1.058552 1.062971 1.069180 1.082789 1.085906 1.106235 1.116216 1.119064 1.131901 1.141086 1.161887 1.164037 1.189965 1.208086 1.227818 1.242382 1.252641 1.284250 1.303544 1.330787 1.359643 1.390164 1.409038 1.432242 1.524746 1.563749 1.751451 1.764847 1.800365 22.287033 22.378443 22.510672 22.512440 22.533162 22.558254 22.563754 22.605054 22.620060 22.622693 22.663219 22.678688 22.691552 22.711236 22.721410 22.743620 22.789019 22.809954 31.529730 41.550359 41.558250 41.592113 29.116490 29.116763 29.116722 22.048117 15.954050 15.956192 15.955535 15.958292 15.958305 15.958480 15.957018 15.953193 15.951730 15.954682 15.952575 15.952951 15.955716 15.954555 15.955911 15.955922 15.954200 15.955367 2.479104 2.618189 2.588523 1.715593 1.578768 1.528013 1.587756 1.753088 1.665407 1.606855 1.615687 1.605198 1.613061 1.564392 1.609262 1.529788 1.471955 1.588860 1.522719 1.567414 1.453616 1.401311 1.298472 1.484510 1.532958 1.234794 1.318291 1.334483 1.224606 1.244462 1.132501 1.414033 1.218528 1.377365 1.450312 1.269695 1.523335 1.565563 1.174445 1.413992 1.287041 1.387453 1.339731 1.359617 1.600026 1.846212 1.443400 1.539669 1.906926 1.810124 1.919325 1.141220 1.291746 1.594864 2.053356 1.924741 1.893518 1.879234 1.475462 1.381415 1.529380 1.917320 1.986050 1.875431 1.296569 1.260886 1.478452 1.472541 1.595167 1.336850 1.530825 1.283082 1.545209 1.158574 1.263153 1.165986 1.328733 1.357734 1.627342 1.557528 1.258829 1.343563 1.437553 1.259515 1.466667 1.245844 1.501508 1.411348 1.576796 1.456618 1.998615 1.401547 1.312418 1.185559 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2.994493 2.836155 2.934987 3.040177 3.002101 3.545096 5.367726 5.309806 5.416708 57.410371 57.406691 57.392792 57.396290 57.406248 57.410495 57.406827 57.405888 57.397627 57.393154 57.401851 57.399325 57.397962 57.397740 57.400919 57.399173 57.383720 57.388433 80.072344 105.842540 105.840609 105.840829 9.716172836706D+02 PT10745.400S 2018-04-15T20:32:08.000+02:00 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 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.200984 -0.296316 -0.242222 -0.332821 -0.006775 0.048778 -0.594227 0.157922 0.429788 0.514874 -0.775998 -0.519835 -0.545947 -0.418887 -0.430345 0.228901 0.186271 -0.240811 -0.253689 -0.251158 -0.536266 -0.502452 0.264587 0.231569 0.227474 0.223277 0.242648 0.256432 0.288389 0.264365 0.273462 0.222954 0.228879 0.228445 0.232252 0.238295 0.233564 0.231443 0.222096 0.233900 0.238167 0.00000 -9.97565 -9.97203 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6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13252 0.85915 0.97139 0.87562 1.30707 1.03635 1.02771 0.43987 0.30361 0.28994 1.13231 0.85939 0.94123 0.90856 1.13602 1.21164 1.08593 0.35131 0.39178 0.26991 1.13231 0.85941 0.94233 0.89993 0.96890 1.16526 1.29907 0.15475 0.39179 0.45931 1.15926 0.83108 0.82013 0.77986 1.06993 1.06160 0.93655 0.29068 0.25720 0.15665 1.17439 0.81376 0.72398 0.60617 0.87726 0.88108 0.79706 0.07662 0.02457 0.01713 1.17462 0.81355 0.78587 0.41639 0.90837 0.77438 0.77479 0.05911 0.10123 0.12570 1.17425 0.81414 0.72614 0.69672 0.87368 0.84993 0.93600 0.15283 0.13540 0.21260 1.17429 0.81371 0.74465 0.50107 0.89009 0.86109 0.87640 -0.00839 -0.00187 -0.00374 1.17438 0.81374 0.75670 0.41446 0.88563 0.84413 0.85668 -0.07661 -0.05370 -0.04170 1.17444 0.81385 0.75307 0.42264 0.81677 0.83578 0.91543 0.05689 -0.00779 -0.26786 1.17424 0.81420 0.72568 0.71391 0.90631 0.86218 0.94221 0.20520 0.14539 0.25830 1.17429 0.81392 0.74353 0.57818 0.88496 0.86243 0.89382 0.12652 0.21194 0.22503 1.17430 0.81399 0.74442 0.57401 0.89071 0.87475 0.87869 0.12669 0.21527 0.23937 1.17437 0.81400 0.75086 0.57209 0.84690 0.85220 0.91874 0.18225 0.19723 0.10415 1.17437 0.81402 0.74883 0.55097 0.83916 0.84365 0.93443 0.14346 0.15963 0.20984 1.17439 0.81390 0.76428 0.34056 0.81303 0.90410 0.83273 0.04661 0.06964 0.01536 1.17444 0.81391 0.77121 0.34425 0.84615 0.80274 0.88231 -0.00422 0.08793 0.08087 1.17442 0.81411 0.75456 0.53249 0.83068 0.83372 0.93885 0.10577 0.09722 0.14984 1.17441 0.81413 0.75422 0.53140 0.83994 0.84489 0.91979 0.17968 0.19727 -0.00631 1.17442 0.81416 0.75473 0.53810 0.84173 0.84552 0.91611 0.18034 0.16870 0.01290 1.17435 0.81430 0.74870 0.68945 0.97681 0.86307 0.79292 0.22251 0.14123 0.11227 1.17438 0.81430 0.75196 0.68098 0.67345 0.96647 0.98457 0.06238 0.19472 0.19671 0.50387 0.22051 0.50794 0.26422 0.51385 0.25804 0.51055 0.27506 0.50874 0.25431 0.50768 0.23710 0.50852 0.20175 0.51117 0.23090 0.51353 0.21267 0.51694 0.25900 0.51619 0.25938 0.51660 0.25942 0.51605 0.25627 0.51322 0.24626 0.51129 0.25908 0.51113 0.25699 0.51401 0.25791 0.51255 0.26690 0.51088 0.23718 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 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.243224 -0.288073 -0.273057 -0.362940 0.007979 0.066002 -0.571704 0.152699 0.426304 0.486787 -0.747626 -0.514611 -0.532193 -0.412806 -0.418365 0.225384 0.200422 -0.231681 -0.249430 -0.246720 -0.535604 -0.499905 0.275627 0.227839 0.228115 0.214389 0.236951 0.255222 0.289734 0.257925 0.273799 0.224064 0.224433 0.223981 0.227684 0.240521 0.229628 0.231888 0.228083 0.220546 0.251936 0.00000 5.99571678e-01 -5.09254955e-01 2.74097889e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5240 -1.2944 0.6967 2.1174 -105.0362 -136.8297 -116.6052 6.3067 -9.4269 -0.9961 14.4542 -17.3394 2.8852 6.3067 -9.4269 -0.9961 113.3089 30.4343 -36.7865 -8.4515 -11.6251 -20.5372 -3.6422 3.0852 -1.6038 -18.1408 -6562.3638 -1514.1848 -1387.6880 321.8574 -202.9014 302.9326 124.0576 -196.4159 81.6813 -1353.2213 -1276.7215 -502.2513 9.7950 -56.5240 122.4068 0 -976.436709 4.085E-9 1.967E-5 10.7463394,-12.8913871,2.1450477,4.688847,-7.0086328,-0.7405586 C01 [X(C18H19N1O3)] 0.5995717 -0.509255 0.2740979 @ -0.000003426 0.000027021 -0.000016668 -0.000008090 0.000042920 -0.000031099 -0.000010014 0.000032226 0.000026833 0.000000832 -0.000003732 0.000033513 0.000017694 -0.000039389 -0.000063655 -0.000025194 -0.000046775 0.000074950 -0.000024867 0.000006551 -0.000015550 -0.000001359 0.000026362 -0.000012920 0.000012506 -0.000017451 -0.000012376 -0.000003942 0.000016101 0.000022591 0.000015482 0.000010605 0.000007637 0.000025244 -0.000014209 -0.000000454 -0.000024134 0.000008593 0.000019721 0.000007585 0.000001022 0.000001792 0.000011663 0.000003448 0.000003717 -0.000045908 -0.000011140 0.000012619 0.000055369 -0.000024669 -0.000046025 0.000001685 0.000011109 -0.000001509 -0.000002508 0.000000872 -0.000017721 -0.000000505 0.000005415 0.000003269 -0.000017947 0.000020036 -0.000003284 0.000009079 -0.000072246 -0.000044468 0.000017771 -0.000017704 -0.000014598 -0.000002896 -0.000006524 -0.000002233 0.000001109 -0.000010248 0.000004982 -0.000001007 -0.000005389 0.000007235 -0.000009463 -0.000003659 0.000003699 -0.000007038 0.000007229 0.000015976 -0.000003072 0.000008162 0.000003181 0.000004107 -0.000004831 -0.000006993 -0.000000431 0.000010068 0.000004507 -0.000002045 -0.000006357 -0.000008192 0.000001682 0.000009454 0.000000140 0.000001199 0.000001401 -0.000008900 0.000003845 0.000008757 -0.000007511 0.000002385 0.000007028 0.000005940 0.000001563 -0.000001602 0.000008316 0.000007103 0.000008918 0.000009839 -0.000005446 0.000001662 -0.000003149 0.000001247 0.000000344 0.000023689 0.000000142 0.000010620 0.000023160 278.1974999999998 AuxInfo=1/0/N:11,22,21,20,18,19,14,15,13,12,7,9,10,8,17,16,6,5,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:41O1OONCC3CC3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s7s8;s5;s5;s8;s9;s10;s10;s2s12;s3s13s16;s14;s15;s18s19;s2;s3;s4;s7;s7;s11;s11;s11;s12;s13;s14;s15;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000287062 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:11,22,21,20,18,19,14,15,13,12,7,9,10,8,17,16,6,5,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:41O1OONCC3CC3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s7s8;s5;s5;s8;s9;s10;s10;s2s12;s3s13s16;s14;s15;s18s19;s2;s3;s4;s7;s7;s11;s11;s11;s12;s13;s14;s15;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7996.inp" -scrdir="/scratch/" chk=000287062-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 000287062 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000216 0.000057 0.042586 0.011023 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.383085e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1761.7502726232 258 604 258 79 79 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 0 278.1974999999998 AuxInfo=1/0/N:11,22,21,20,18,19,14,15,13,12,7,9,10,8,17,16,6,5,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:41O1OONCC3CC3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s7s8;s5;s5;s8;s9;s10;s10;s2s12;s3s13s16;s14;s15;s18s19;s2;s3;s4;s7;s7;s11;s11;s11;s12;s13;s14;s15;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.170224 0.000000 6.474883 2.900500 0.000000 3.577022 6.450089 6.084016 0.000000 2.458990 6.345425 6.573136 1.479810 0.000000 1.269757 4.978363 5.712091 2.436672 1.556513 0.000000 4.224353 5.779371 4.909474 1.469408 2.519230 2.955861 0.000000 2.407639 3.775471 4.229634 2.776231 2.599847 1.483144 2.543206 0.000000 3.692258 4.262265 3.683724 2.450169 2.955970 2.535751 1.517296 1.420640 0.000000 3.239443 6.905843 7.073568 2.562023 1.563283 2.541256 3.132426 3.411589 3.646270 0.000000 2.840196 7.475437 7.929083 2.451760 1.548161 2.537491 3.828222 3.844595 4.349026 2.526111 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4.948608 4.526987 5.522897 5.347752 2.463459 4.609885 6.655261 6.361521 2.820830 1.413025 7.494928 7.373894 2.440031 0.000000 5.609578 8.699044 8.777476 5.216154 4.414638 5.172238 5.404228 5.821593 5.919087 2.852880 5.079453 6.749440 6.910886 2.452724 2.449901 7.633200 7.719152 1.414050 1.413101 0.000000 4.980504 1.466099 4.365481 7.039783 6.659613 5.154902 6.622220 4.282304 5.139453 7.207882 7.603275 2.861369 4.906712 6.985285 8.329994 2.450133 3.757951 7.923017 9.133467 8.954497 0.000000 7.268580 2.796734 1.478109 7.291813 7.716431 6.684081 6.229483 5.227498 4.923639 8.316879 8.979879 4.454503 3.700095 8.667738 8.925556 3.079516 2.504347 9.548902 9.785914 10.079811 4.154606 0.000000 4.392997 7.451590 6.920597 1.024897 2.112016 3.352288 2.116799 3.800511 3.370884 2.962708 2.587860 5.204218 4.571917 4.345538 2.981659 6.062690 5.795868 5.379699 4.353666 5.391181 8.057113 8.152190 0.000000 4.735240 6.204131 5.193883 2.171892 2.903868 3.497648 1.119551 3.144080 2.145907 2.923212 4.291366 4.382448 2.950216 4.042528 2.727795 4.838038 4.251374 4.789952 3.749253 4.676060 7.070231 6.610025 2.609189 0.000000 5.146290 6.242376 4.953154 2.101576 3.439050 3.899060 1.105635 3.364461 2.158387 4.144126 4.547823 4.551483 2.733863 5.380166 4.116619 4.866455 4.108992 6.345387 5.317682 6.326155 7.215348 6.246639 2.392370 1.786947 0.000000 3.903212 8.435356 8.653912 2.764830 2.189854 3.503458 4.160162 4.715858 4.988462 2.738300 1.105874 5.962257 6.377498 3.650092 3.179341 7.172371 7.355106 4.655829 4.297306 4.932647 8.636793 9.786127 2.492051 4.470960 4.771964 0.000000 3.037018 7.435158 7.909367 2.641295 2.185836 2.798971 4.040148 3.955791 4.466418 3.494352 1.103854 5.025367 5.800118 4.295700 4.348934 6.252551 6.585460 5.584944 5.627019 6.156424 7.559559 8.857806 2.758070 4.737155 4.580126 1.802705 0.000000 2.573177 7.619195 8.425163 3.410180 2.187087 2.748800 4.673598 4.211860 4.977760 2.780023 1.100786 5.167729 6.364769 3.063542 3.850373 6.522300 7.045963 4.249233 4.848660 5.020035 7.546034 9.410203 3.651417 5.054805 5.496442 1.792811 1.791171 0.000000 2.457046 2.778802 4.697292 4.765054 4.186511 2.643829 4.691671 2.149268 3.427168 4.856558 5.054166 1.094191 3.898498 4.747941 6.088977 2.188140 3.457890 5.895947 7.023745 6.946128 2.558131 5.190200 5.766785 5.216565 5.465419 6.094485 5.074513 5.001251 0.000000 5.826001 4.568438 2.510615 4.155591 5.012353 4.714514 2.784125 3.439810 2.184975 5.499106 6.393736 3.899923 1.095175 6.320337 5.682940 3.433393 2.144262 7.172947 6.620128 7.312778 5.858936 3.901319 4.809827 3.025162 2.602755 6.888467 6.445764 7.113732 4.993341 0.000000 2.448713 6.431727 7.445961 4.190229 2.800645 2.635572 4.707213 3.665088 4.552887 2.179065 3.345413 4.278238 5.713490 1.095446 3.432693 5.501795 6.141607 2.174983 3.916225 3.442218 6.305968 8.462650 4.816716 4.648060 5.797103 3.951220 4.199305 2.860118 4.063715 6.548714 0.000000 5.117537 8.148603 7.545356 2.592410 2.775583 4.135508 2.920889 4.616184 4.157511 2.181730 3.529516 5.975118 5.260680 3.435958 1.097231 6.794193 6.491066 3.913513 2.172146 3.438615 8.748357 8.932068 2.328122 2.403088 3.502161 3.146143 4.299146 4.230078 6.516399 5.413697 4.344951 0.000000 4.937600 8.111227 8.888207 5.971334 4.774762 4.972682 6.255796 5.736033 6.304111 3.450009 5.315426 6.299302 7.289616 2.174497 3.912487 7.284208 7.755406 1.096127 3.435272 2.179270 8.025856 9.995295 6.403177 5.767100 7.321470 5.515630 6.339527 4.852056 6.171147 7.948348 2.498176 5.009621 0.000000 6.675339 9.528832 8.970189 4.980600 4.759293 5.905191 5.049363 6.384521 6.023427 3.452230 5.432305 7.553827 6.938992 3.917077 2.176461 8.302293 8.033544 3.436013 1.096271 2.179260 10.057698 10.394119 4.817462 4.174299 5.678483 4.970159 6.404728 5.766213 8.000837 7.041219 5.012472 2.494490 4.345023 0.000000 6.621901 9.525144 9.577103 6.281974 5.510316 6.234684 6.401144 6.837885 6.906704 3.948695 6.131334 7.698219 7.815568 3.446702 3.444104 8.520487 8.588387 2.183502 2.181713 1.095816 9.763967 10.879307 6.417560 5.594711 7.287965 5.927239 7.218257 6.020523 7.876486 8.167693 4.347803 4.343329 2.515684 2.514482 0.000000 6.052687 2.049481 4.800045 8.109826 7.756333 6.254538 7.630264 5.353579 6.128207 8.272478 8.699279 3.935118 5.744077 8.004063 9.373445 3.329373 4.475197 8.876935 10.131823 9.909195 1.099969 4.281010 9.126073 8.053300 8.175484 9.735836 8.639464 8.623495 3.651209 6.617094 7.315268 9.797663 8.915358 11.042485 10.673712 0.000000 4.607349 2.133713 4.874718 6.851072 6.455476 4.916540 6.623666 4.208434 5.197511 7.196923 7.218789 2.847637 5.139207 7.039565 8.398035 2.771246 4.124108 8.105553 9.312425 9.186519 1.106885 4.660465 7.841950 7.214912 7.190265 8.290897 7.044964 7.141625 2.345089 6.133123 6.287509 8.773467 8.247484 10.267979 10.061048 1.806351 0.000000 4.587163 2.131344 4.850947 6.923753 6.351215 4.865101 6.568155 4.173581 5.151292 6.701984 7.302007 2.838030 5.099442 6.293531 7.850406 2.765395 4.105981 7.127545 8.536541 8.216763 1.106739 4.882491 7.944936 6.893168 7.298810 8.317591 7.401529 7.134052 2.349362 6.093965 5.575463 8.389699 7.128211 9.491824 8.972512 1.806096 1.808048 0.000000 8.281497 3.874204 2.047060 8.005397 8.551159 7.621807 6.844828 6.146597 5.664329 9.114258 9.846211 5.486234 4.334971 9.527583 9.604373 4.123905 3.338647 10.355004 10.427970 10.784918 5.210542 1.100983 8.805016 7.162265 6.731720 10.596656 9.723873 10.337850 6.266792 4.272775 9.397967 9.540812 10.830837 10.953394 11.549018 5.240703 5.736535 5.924743 0.000000 7.093342 2.837784 2.136615 7.208209 7.658575 6.576319 6.292654 5.177435 4.984102 8.447745 8.794413 4.375491 3.898120 8.853241 9.142727 3.117137 2.756650 9.856409 10.119524 10.453753 4.054457 1.104793 8.056785 6.844732 6.258084 9.639465 8.542307 9.232414 5.039511 4.190835 8.576136 9.106013 10.327241 10.769450 11.320175 4.206629 4.308874 4.940141 1.808964 0.000000 7.304801 2.360831 2.136842 7.781957 8.016948 6.862768 6.773203 5.457115 5.373856 8.516008 9.284220 4.474195 4.264316 8.688188 9.209224 3.082482 2.919076 9.506151 9.987166 10.128804 3.564007 1.100164 8.701195 7.088523 6.942514 10.141969 9.223604 9.598196 5.046674 4.623446 8.399844 9.341161 9.837252 10.650860 10.883068 3.499138 4.251584 4.255280 1.814544 1.800693 0.000000 C18H19NO3 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 0 278.1974999999998 AuxInfo=1/0/N:11,22,21,20,18,19,14,15,13,12,7,9,10,8,17,16,6,5,4,1,3,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:41O1OONCC3CC3C3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s6;s7s8;s5;s5;s8;s9;s10;s10;s2s12;s3s13s16;s14;s15;s18s19;s2;s3;s4;s7;s7;s11;s11;s11;s12;s13;s14;s15;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5119479 0.1584442 0.1517056 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= 14535 NPrTT= 74439 LenC2= 12696 LenP2D= 40333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.16D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 247 247 247 248 248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -976.105805455800 -976.126080758056 -0.020275302256 -976.307453043532 -0.181372285476 -974.553746432535 1.753706610996 -976.232606563486 -1.678860130951 -976.423919385490 -0.191312822004 -976.434279443593 -0.010360058103 -976.435918814438 -0.001639370846 -976.436569596674 -0.000650782236 -976.436598647573 -0.000029050899 -976.436652781991 -0.000054134418 -976.436650702387 0.000002079604 -976.436653740303 -0.000003037916 -976.436653690031 0.000000050272 -976.436653811380 -0.000000121349 -976.436653820197 -0.000000008816 -976.436653820344 -0.000000000147 -976.436653820350 -0.000000000006 -976.436653820331 0.000000000019 -976.436653820 19 9.716176411703e+02 -5.800029390336e+03 2.090224822722e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 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= 33411 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863160. 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= 33411 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= 1.41D-14 1.00D-09 XBig12= 5.86D+02 1.48D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 2.02D+02 2.69D+00. 123 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 7.09D-01 7.45D-02. 123 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 4.00D-04 1.77D-03. 88 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 4.28D-08 1.73D-05. 8 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 3.35D-12 1.19D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.64D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 591 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.286 0.433 211.026 -3.746 -1.225 162.864 463.990 -19.941 479.756 -27.933 13.136 295.849 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4270.500S 2018-04-15T20:50:07.000+02:00 -18.80031 -18.79399 -18.74357 -13.98862 -9.97707 -9.97565 -9.97203 -9.95576 -9.94824 -9.94361 -9.93163 -9.92160 -9.91210 -9.91161 -9.90918 -9.90661 -9.90452 -9.90325 -9.90268 -9.90224 -9.89736 -9.87972 -0.98031 -0.96165 -0.93895 -0.84283 -0.78425 -0.77052 -0.71371 -0.70216 -0.69151 -0.67041 -0.66134 -0.65037 -0.63529 -0.60558 -0.58126 -0.55632 -0.54258 -0.53509 -0.52821 -0.49070 -0.47322 -0.47175 -0.45572 -0.44092 -0.42661 -0.42169 -0.41943 -0.40813 -0.40425 -0.39948 -0.39712 -0.39165 -0.38358 -0.38031 -0.37341 -0.37003 -0.36308 -0.35738 -0.34528 -0.34199 -0.32836 -0.32432 -0.31654 -0.31329 -0.30753 -0.29996 -0.29471 -0.29280 -0.28988 -0.27106 -0.25946 -0.22289 -0.21943 -0.21491 -0.19988 -0.18770 -0.17190 -0.08476 -0.03603 -0.03492 -0.03123 0.00531 0.02320 0.05267 0.05727 0.08592 0.09092 0.09527 0.10298 0.10619 0.10923 0.11821 0.12146 0.13400 0.13895 0.13932 0.14426 0.14862 0.15772 0.15957 0.16289 0.16398 0.16707 0.17325 0.17753 0.18084 0.18837 0.18993 0.19713 0.20313 0.20696 0.21275 0.21574 0.21903 0.22707 0.23715 0.24083 0.25049 0.25431 0.25591 0.25954 0.26310 0.27477 0.27675 0.28328 0.29053 0.29805 0.29897 0.30428 0.31088 0.31865 0.32063 0.32954 0.33372 0.33853 0.34980 0.35770 0.36278 0.36803 0.36953 0.37207 0.37814 0.38959 0.39459 0.39874 0.40275 0.40860 0.41314 0.41460 0.42252 0.42505 0.43310 0.44141 0.44784 0.45111 0.46540 0.47420 0.48494 0.48774 0.49501 0.50091 0.50777 0.52724 0.53275 0.54848 0.55806 0.57303 0.58676 0.59572 0.60268 0.60840 0.62542 0.62982 0.65147 0.65551 0.66339 0.67580 0.70683 0.70928 0.72710 0.73923 0.75148 0.76728 0.79464 0.80227 0.80822 0.82966 0.84732 0.85555 0.86525 0.87326 0.88767 0.89960 0.91139 0.91883 0.92895 0.93418 0.94042 0.96589 0.99407 0.99625 1.00822 1.02588 1.04715 1.04964 1.05856 1.06298 1.06918 1.08281 1.08591 1.10624 1.11622 1.11907 1.13190 1.14108 1.16190 1.16404 1.18997 1.20808 1.22781 1.24238 1.25267 1.28425 1.30355 1.33080 1.35966 1.39017 1.40903 1.43224 1.52474 1.56374 1.75146 1.76485 1.80036 22.28704 22.37845 22.51067 22.51244 22.53316 22.55826 22.56377 22.60505 22.62006 22.62270 22.66322 22.67869 22.69157 22.71124 22.72141 22.74362 22.78903 22.80995 31.52974 41.55037 41.55825 41.59211 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 O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.243147 -0.288115 -0.273127 -0.362732 0.007780 0.065682 -0.571826 0.152629 0.426385 0.487195 -0.747647 -0.514389 -0.532329 -0.413098 -0.418312 0.225507 0.200556 -0.231695 -0.249436 -0.246779 -0.535625 -0.499844 0.275607 0.227855 0.228144 0.214418 0.236966 0.255229 0.289621 0.257922 0.273867 0.224091 0.224442 0.223967 0.227693 0.240533 0.229627 0.231882 0.228070 0.220516 0.251918 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N C C C C C C C C C C C C C C C C C C -0.243147 -0.288115 -0.273127 -0.087125 0.007780 0.065682 -0.115827 0.152629 0.426385 0.487195 -0.041034 -0.224768 -0.274407 -0.139231 -0.194221 0.225507 0.200556 -0.007253 -0.025469 -0.019086 0.166417 0.200660 0.00000 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