Gaussian 09 GINC-KIMIK2077 CBGUSER 000205805 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.18679999999983 0 1 AuxInfo=1/0/N:12,21,19,17,20,7,8,16,14,9,10,15,5,6,18,11,13,4,2,3,1/E:(6,7)(10,11)(13,14)/CRV:3.3,4.3,5.3,8.3,12.3,15.3,17.3,19.1/rA:44OO1ONCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s1s2;s13;s14;s15;s15;s3s16;s17;s18s19;s3;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18091.inp" -scrdir="/scratch/" chk=000205805.chk nprocshared=4 mem=3GB #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 000205805 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 21 11 13 13 18 21 5 6 12 7 9 22 8 10 23 8 24 25 26 27 11 28 29 11 30 31 32 33 34 35 14 15 36 37 16 17 18 38 19 39 20 20 40 41 42 43 44 1.48 1.3685 1.2097 1.3779 1.4478 1.5075 1.5081 1.4885 1.5586 1.5447 1.1092 1.5584 1.5441 1.1091 1.5431 1.0999 1.1007 1.1006 1.1005 1.5339 1.1031 1.1123 1.5344 1.1104 1.1048 1.1107 1.1021 1.1022 1.0996 1.5065 1.5053 1.1159 1.1158 1.3948 1.4071 1.4099 1.0868 1.3934 1.0922 1.3994 1.4003 1.0908 1.0831 1.0937 1.0937 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 11 18 5 5 6 4 4 4 7 7 9 4 4 4 8 8 10 5 5 5 8 8 24 6 6 6 7 7 26 5 5 5 11 11 28 6 6 6 11 11 30 1 1 1 9 9 10 4 4 4 33 33 34 1 1 2 13 13 13 15 15 36 14 14 16 15 15 18 15 15 19 3 3 16 17 17 20 18 18 19 3 3 3 42 42 43 1 3 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 12 12 12 13 13 13 14 14 14 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 13 21 6 12 12 7 9 22 9 22 22 8 10 23 10 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 9 10 32 10 32 32 33 34 35 34 35 35 2 14 14 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 42 43 44 43 44 44 118.45 117.8841 101.4459 113.1821 113.2046 105.8123 105.6107 111.6687 111.276 112.0643 110.1574 105.8227 105.4738 111.6697 111.3048 112.0481 110.2591 104.694 111.8709 110.7645 111.9436 111.3437 106.3328 104.7184 110.8033 111.7658 111.3774 111.9614 106.3237 110.9184 110.8743 109.2476 110.6314 108.8887 106.1387 110.9519 109.0204 110.8157 109.1242 110.2942 106.5117 102.6284 107.556 107.3845 114.2802 112.4575 111.7654 108.7442 108.7081 115.2148 107.0209 108.4373 108.4176 122.3548 108.6173 129.0121 112.6055 108.5649 109.6757 109.1537 111.1193 105.4385 119.36 120.29 120.3316 118.4744 122.3077 119.2175 119.9664 119.6581 120.3705 112.3576 125.5315 122.1108 121.0742 119.6523 119.2734 118.0421 121.8471 120.1107 110.3403 110.3277 101.7771 111.9581 110.992 111.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 13 13 13 11 11 21 21 18 18 18 6 6 6 12 12 12 5 5 5 12 12 12 5 5 5 6 6 6 4 4 4 9 9 9 22 22 22 4 4 4 7 7 7 22 22 22 4 4 4 10 10 10 23 23 23 4 4 4 8 8 8 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 1 1 1 2 2 2 13 13 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 3 3 16 16 17 17 40 40 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 11 11 11 13 13 18 18 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 10 32 2 14 16 20 42 43 44 7 9 22 7 9 22 8 10 23 8 10 23 33 34 35 33 34 35 8 24 25 8 24 25 8 24 25 11 28 29 11 28 29 11 28 29 7 26 27 7 26 27 7 26 27 11 30 31 11 30 31 11 30 31 6 26 27 6 26 27 6 26 27 1 10 32 1 10 32 1 10 32 1 9 32 1 9 32 1 9 32 15 36 37 15 36 37 16 17 16 17 16 17 18 38 18 38 19 39 19 39 3 20 3 20 20 40 20 40 19 41 19 41 18 41 18 41 -155.5488 83.5966 -36.8404 -0.8107 -179.4825 -179.7418 0.3079 61.9416 -62.2954 179.8181 40.2936 -77.7864 162.4767 -81.309 160.611 40.8742 -40.2132 77.8402 -162.3839 81.3737 -160.5729 -40.7971 -64.5064 179.3085 57.4278 -179.2434 64.5716 -57.3092 -25.1268 -146.5633 94.9946 89.1043 -32.3322 -150.7744 -147.0565 91.5071 -26.9351 59.4672 -177.2016 -60.5696 -54.8895 68.4417 -174.9263 -179.805 -56.4738 60.1582 24.9121 -95.2843 146.3274 -89.1776 150.6261 32.2378 146.8403 26.644 -91.7443 -59.6614 60.5417 177.4571 54.6457 174.8489 -68.2357 179.6356 -60.1612 56.7542 0.121 119.9339 -121.1655 121.5096 -118.6775 0.2231 -119.6131 0.1998 119.1004 -157.6682 -41.5528 87.2492 78.861 -165.0236 -36.2216 -37.4178 78.6976 -152.5004 154.9203 41.6995 -87.4501 34.7789 -78.442 152.4085 -81.8975 164.8816 35.7321 -119.4719 119.5468 4.818 61.9721 -59.0092 -173.7379 133.8988 -47.6544 -105.4571 72.9897 10.408 -171.1452 178.3262 -1.9005 -0.1199 179.6533 -178.4384 2.3765 -0.0068 -179.1919 -179.8831 0.0691 0.3365 -179.7113 0.1913 -179.8393 179.3705 -0.66 -179.9466 -0.0482 0.1077 -179.9939 -0.2381 179.8617 179.7923 -0.1079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 12137 LenP2D= 38090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.13D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00142 0.00360 0.00466 0.00513 0.00700 0.00977 0.01045 0.01530 0.01579 0.01960 0.02017 0.02021 0.02047 0.02080 0.02095 0.02100 0.02124 0.02135 0.02238 0.02373 0.02623 0.02907 0.03557 0.04091 0.04152 0.04275 0.04499 0.04680 0.04923 0.05098 0.05243 0.05309 0.05344 0.05462 0.05715 0.05984 0.06542 0.06615 0.06715 0.06870 0.06885 0.07063 0.07421 0.07530 0.07844 0.08184 0.08299 0.08657 0.09245 0.09738 0.09850 0.09938 0.10597 0.11343 0.13232 0.14654 0.15499 0.15947 0.15982 0.15999 0.16001 0.16012 0.16024 0.16058 0.16110 0.16149 0.16317 0.17512 0.17600 0.19897 0.21996 0.23424 0.23523 0.23871 0.24439 0.24932 0.24983 0.25054 0.25274 0.25895 0.26189 0.26494 0.27146 0.27867 0.29109 0.29521 0.29847 0.31078 0.31533 0.31916 0.31942 0.32366 0.32481 0.32583 0.32694 0.32770 0.32863 0.33149 0.33348 0.33448 0.33458 0.33619 0.33631 0.33689 0.33717 0.33797 0.33883 0.34206 0.34383 0.34434 0.34648 0.34711 0.34767 0.35382 0.35978 0.39484 0.41301 0.41944 0.44949 0.45786 0.46068 0.47238 0.51092 0.51594 0.92671 RFO step: Lambda=-7.15423174D-09. 1 2 0.00058138 0.00000014 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.84269 2.63245 2.37060 2.65620 2.76607 2.83486 2.83560 2.80004 2.97609 2.93172 2.08578 2.97626 2.93098 2.08583 2.96171 2.08749 2.08698 2.08694 2.08700 2.90591 2.08967 2.08689 2.91603 2.08811 2.08806 2.08992 2.08737 2.08740 2.11021 2.88361 2.89224 2.08924 2.08073 2.66374 2.68687 2.67950 2.06910 2.66194 2.06922 2.67510 2.67506 2.07102 2.06750 2.09331 2.09326 2.07861 2.03927 2.04884 1.76693 1.98670 1.98583 1.83353 1.87573 1.92011 1.95502 1.96455 1.91143 1.83416 1.87428 1.92020 1.95384 1.96473 1.91301 1.81244 1.95138 1.92962 1.96255 1.93833 1.87072 1.81135 1.93116 1.94887 1.93834 1.96367 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0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 2.84260 2.63236 2.37063 2.65621 2.76607 2.83484 2.83558 2.80002 2.97608 2.93174 2.08579 2.97623 2.93098 2.08582 2.96171 2.08749 2.08698 2.08695 2.08701 2.90591 2.08968 2.08688 2.91604 2.08811 2.08807 2.08993 2.08738 2.08740 2.11023 2.88360 2.89227 2.08924 2.08073 2.66372 2.68687 2.67950 2.06910 2.66194 2.06922 2.67509 2.67506 2.07102 2.06750 2.09332 2.09326 2.07861 2.03932 2.04886 1.76693 1.98673 1.98585 1.83350 1.87578 1.92010 1.95505 1.96454 1.91140 1.83415 1.87429 1.92021 1.95384 1.96476 1.91298 1.81244 1.95139 1.92961 1.96255 1.93833 1.87072 1.81134 1.93118 1.94887 1.93833 1.96367 1.87161 1.91688 1.93371 1.89351 1.92073 1.90806 1.89041 1.91738 1.88957 1.93346 1.90540 1.91783 1.89969 1.86080 1.92236 1.85908 1.96162 1.94209 1.91447 1.90375 1.90304 2.00500 1.88042 1.88426 1.88362 2.16032 1.93509 2.18761 1.94797 1.86832 1.90452 1.91292 1.93030 1.89820 2.09504 2.10206 2.08607 2.10071 2.11676 2.06571 2.08957 2.08804 2.10548 2.00760 2.17396 2.10162 2.11538 2.08906 2.07874 2.07300 2.11965 2.09054 1.94409 1.94389 1.83540 1.91094 1.91404 1.91413 -2.68589 1.46447 -0.61054 -0.02407 3.09844 -3.14129 0.00074 1.07031 -1.06863 -3.14076 0.77031 -1.31444 2.88885 -1.36761 2.83083 0.75093 -0.77016 1.31280 -2.88941 1.36837 -2.83186 -0.75088 -1.10353 3.13043 1.01414 -3.11600 1.11797 -0.99833 -0.47294 -2.59311 1.60728 1.55808 -0.56209 -2.64489 -2.56213 1.60089 -0.48191 1.08167 -3.07594 -1.00293 -0.92363 1.20194 -3.00823 -3.11606 -0.99048 1.08253 0.47168 -1.60869 2.59118 -1.55733 2.64549 0.56216 2.56154 0.48117 -1.60215 -1.07906 1.00025 3.08201 0.92550 3.00481 -1.19661 3.11853 -1.08535 0.99641 0.00071 2.07617 -2.10886 2.11339 -2.09433 0.00383 -2.07354 0.00192 2.10008 -2.92095 -0.81308 1.34187 1.22893 -2.94639 -0.79143 -0.84527 1.26260 -2.86563 2.88522 0.81315 -1.35715 0.81565 -1.25642 2.85646 -1.26653 2.94459 0.77429 -1.81492 2.37515 0.32375 1.30723 -0.78590 -2.83729 2.04941 -1.09745 -2.16712 0.96920 -0.07442 3.06191 3.13053 -0.01203 -0.00585 3.13478 -3.13236 0.02398 0.00399 -3.12285 -3.13831 0.00286 0.00422 -3.13780 0.00088 3.14071 3.12757 -0.01579 -3.14007 0.00047 0.00199 -3.14066 -0.00386 3.13877 3.13949 -0.00106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000004 0.002383 0.000581 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.073069e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 21 11 13 13 18 21 5 6 12 7 9 22 8 10 23 8 24 25 26 27 11 28 29 11 30 31 32 33 34 35 14 15 36 37 16 17 18 38 19 39 20 20 40 41 42 43 44 1.5043 1.393 1.2545 1.4056 1.4637 1.5001 1.5005 1.4817 1.5749 1.5514 1.1037 1.575 1.551 1.1038 1.5673 1.1047 1.1044 1.1044 1.1044 1.5377 1.1058 1.1043 1.5431 1.105 1.105 1.1059 1.1046 1.1046 1.1167 1.5259 1.5305 1.1056 1.1011 1.4096 1.4218 1.4179 1.0949 1.4086 1.095 1.4156 1.4156 1.0959 1.0941 1.1077 1.1077 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 11 18 5 5 6 4 4 4 7 7 9 4 4 4 8 8 10 5 5 5 8 8 24 6 6 6 7 7 26 5 5 5 11 11 28 6 6 6 11 11 30 1 1 1 9 9 10 4 4 4 33 33 34 1 1 2 13 13 13 15 15 36 14 14 16 15 15 18 15 15 19 3 3 16 17 17 20 18 18 19 3 3 3 42 42 43 1 3 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 12 12 12 13 13 13 14 14 14 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 13 21 6 12 12 7 9 22 9 22 22 8 10 23 10 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 9 10 32 10 32 32 33 34 35 34 35 35 2 14 14 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 42 43 44 43 44 44 116.8414 117.3901 101.2377 113.8296 113.7795 105.0533 107.4714 110.014 112.0143 112.5607 109.5169 105.0895 107.3886 110.0196 111.947 112.5706 109.6077 103.845 111.8057 110.5592 112.4461 111.0583 107.1845 103.7827 110.6471 111.6622 111.0587 112.5097 107.2364 109.8297 110.7946 108.4896 110.0499 109.3225 108.3117 109.8556 108.2646 110.7788 109.1723 109.8856 108.8437 106.6123 110.1462 106.5151 112.3922 111.2751 109.6917 109.0761 109.0357 114.8776 107.7404 107.9609 107.9242 123.7767 110.8698 125.3435 111.6101 107.0468 109.1191 109.604 110.5991 108.7578 120.0371 120.4397 119.5226 120.3622 121.281 118.3568 119.7243 119.6365 120.6337 115.0277 124.5582 120.4141 121.2021 119.6945 119.1034 118.7739 121.4462 119.7799 111.3875 111.3765 105.1599 109.4888 109.6667 109.6724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 13 13 13 11 11 21 21 18 18 18 6 6 6 12 12 12 5 5 5 12 12 12 5 5 5 6 6 6 4 4 4 9 9 9 22 22 22 4 4 4 7 7 7 22 22 22 4 4 4 10 10 10 23 23 23 4 4 4 8 8 8 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 1 1 1 2 2 2 13 13 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 3 3 16 16 17 17 40 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 11 11 11 13 13 18 18 21 21 21 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 10 32 2 14 16 20 42 43 44 7 9 22 7 9 22 8 10 23 8 10 23 33 34 35 33 34 35 8 24 25 8 24 25 8 24 25 11 28 29 11 28 29 11 28 29 7 26 27 7 26 27 7 26 27 11 30 31 11 30 31 11 30 31 6 26 27 6 26 27 6 26 27 1 10 32 1 10 32 1 10 32 1 9 32 1 9 32 1 9 32 15 36 37 15 36 37 16 17 16 17 16 17 18 38 18 38 19 39 19 39 3 20 3 20 20 40 20 40 19 41 19 41 18 41 18 -153.8896 83.9089 -34.9816 -1.3797 177.525 -179.9927 0.0334 61.3365 -61.2155 -179.94 44.1321 -75.3126 165.5175 -78.359 162.1964 43.0265 -44.1248 75.2203 -165.5465 78.4009 -162.2541 -43.0209 -63.2337 179.355 58.0997 -178.5374 64.0513 -57.2041 -27.0937 -148.5701 92.0945 89.2714 -32.2051 -151.5405 -146.7975 91.7261 -27.6093 61.9769 -176.2345 -57.4604 -52.9177 68.8709 -172.355 -178.5352 -56.7467 62.0274 27.0264 -92.17 148.4644 -89.2275 151.576 32.2104 146.7653 27.5689 -91.7967 -61.8264 57.3088 176.5845 53.0269 172.1621 -68.5622 178.6767 -62.1881 57.0875 0.0376 118.9519 -120.8314 121.0852 -120.0006 0.2161 -118.8085 0.1057 120.3224 -167.3638 -46.5898 76.8816 70.4041 -168.8219 -45.3505 -48.4373 72.3367 -164.1919 165.3107 46.5918 -77.7596 46.7337 -71.9853 163.6634 -72.5675 168.7135 44.3622 -103.9903 136.0804 18.5465 74.8937 -45.0356 -162.5696 117.3796 -62.9186 -124.2086 55.4932 -4.3053 175.3966 179.3711 -0.684 -0.3335 179.6115 -179.4762 1.3697 0.2272 -178.927 -179.8117 0.1634 0.2418 -179.7832 0.0508 179.9496 179.1964 -0.9048 -179.9144 0.0253 0.1131 -179.9473 -0.2201 179.8392 179.8805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:12,21,19,17,20,7,8,16,14,9,10,15,5,6,18,11,13,4,2,3,1/E:(6,7)(10,11)(13,14)/CRV:3.3,4.3,5.3,8.3,12.3,15.3,17.3,19.1/rA:44OO1ONCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s1s2;s13;s14;s15;s15;s3s16;s17;s18s19;s3;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260149 0.000000 6.414904 6.619671 0.000000 3.959094 5.447121 10.096739 0.000000 3.718390 5.247677 9.450647 1.507544 0.000000 3.764665 4.646467 10.155685 1.508112 2.334401 0.000000 4.400730 5.323292 10.127713 2.445861 1.558554 2.455983 0.000000 4.424926 4.938095 10.567365 2.446369 2.455687 1.558417 1.543117 0.000000 2.352879 4.128434 7.917760 2.431511 1.544740 2.899540 2.561743 3.245838 0.000000 2.432069 3.238021 8.829311 2.429257 2.897668 1.544118 3.247005 2.561558 2.577386 0.000000 1.480036 2.735367 7.685656 2.878836 2.535957 2.536372 2.972060 2.970536 1.533905 1.534413 0.000000 5.439348 6.890851 11.497069 1.488450 2.500963 2.501764 3.137189 3.138827 3.771196 3.769455 4.351654 0.000000 1.368548 1.209707 5.923882 5.128967 4.928176 4.631789 5.348704 5.168699 3.613192 3.150969 2.448120 6.608241 0.000000 2.336395 2.455030 4.817856 6.204289 6.046383 5.893577 6.677793 6.585010 4.620074 4.396413 3.738010 7.660516 1.506471 0.000000 3.427431 3.112914 3.606503 7.384828 6.991988 7.083530 7.501490 7.556077 5.497221 5.625522 4.724713 8.862166 2.505772 1.505344 0.000000 4.267566 4.427070 2.316080 8.112239 7.629456 8.028812 8.290994 8.534756 6.087927 6.630864 5.615272 9.555000 3.663330 2.504107 1.394829 0.000000 4.153676 3.044712 4.149427 8.025782 7.572066 7.513081 7.811227 7.771400 6.154865 6.075649 5.202558 9.513572 2.990149 2.526392 1.407089 2.430583 0.000000 5.496346 5.384755 1.377881 9.332476 8.722726 9.223992 9.273251 9.586592 7.186947 7.848078 6.745762 10.780254 4.815478 3.791607 2.410076 1.409879 2.777708 0.000000 5.403526 4.331653 3.705049 9.248531 8.664667 8.774640 8.844129 8.913416 7.235761 7.381961 6.403345 10.733441 4.327867 3.804848 2.424910 2.807485 1.393420 2.400356 0.000000 5.997979 5.373626 2.469461 9.866283 9.212247 9.579357 9.545336 9.779253 7.719796 8.199309 7.110539 11.339844 5.109899 4.324106 2.819068 2.458411 2.432398 1.399446 1.400272 0.000000 7.733497 7.769003 1.447776 11.406966 10.675014 11.446249 11.267550 11.755478 9.158407 10.135207 8.940890 12.807538 7.188618 6.151357 4.826050 3.659178 5.073155 2.420856 4.268864 2.871735 0.000000 4.508009 6.206573 9.788570 2.176634 1.109159 3.326474 2.226673 3.385381 2.190275 3.955612 3.499219 2.658359 5.783690 6.775892 7.653794 8.133783 8.314741 9.189285 9.339502 9.762467 10.983853 0.000000 4.577747 5.272189 10.990265 2.177076 3.326063 1.109067 3.384476 2.226279 3.958005 2.190962 3.500346 2.658869 5.324344 6.529600 7.805328 8.801308 8.218618 10.034896 9.523948 10.381521 12.306877 4.212615 0.000000 4.291007 4.986050 9.575467 3.358115 2.217223 3.231574 1.099910 2.204437 2.650625 3.624494 2.951882 4.205041 5.093955 6.434732 7.062011 7.838571 7.248895 8.699842 8.172449 8.872145 10.632932 2.800301 4.220359 0.000000 5.467025 6.410293 11.059306 2.998433 2.203843 3.213105 1.100672 2.197509 3.466059 4.248836 4.058546 3.187054 6.443764 7.756528 8.556624 9.298717 8.860777 10.250529 9.851568 10.524595 12.169032 2.413454 3.960134 1.761301 0.000000 5.496935 5.922519 11.667291 3.001774 3.215403 2.204126 2.197842 1.100553 4.249399 3.465425 4.057084 3.192984 6.216313 7.635060 8.628877 9.627762 8.806444 10.679013 9.944807 10.845023 12.850691 3.964718 2.412624 2.939746 2.344885 0.000000 4.325309 4.332503 10.274679 3.357289 3.229472 2.216200 2.205076 1.100458 3.619195 2.648609 2.946105 4.206678 4.796881 6.282626 7.147068 8.226317 7.179629 9.202429 8.283934 9.251276 11.410849 4.219556 2.800523 2.365700 2.942390 1.761541 0.000000 2.760543 4.357942 7.466498 3.413425 2.194820 3.858132 2.887572 3.870930 1.103054 3.511713 2.182188 4.632849 3.861891 4.787966 5.381380 5.843286 5.973938 6.791270 6.896916 7.286774 8.614497 2.518599 4.951244 2.591066 3.683261 4.864921 4.109109 0.000000 2.386771 4.527229 7.630511 2.661097 2.180898 3.416587 3.519334 4.117089 1.112318 2.976957 2.166751 3.919628 3.749934 4.446203 5.416967 5.843064 6.298108 7.028019 7.398632 7.743810 8.934456 2.521805 4.341271 3.731425 4.327425 5.067174 4.571291 1.770896 0.000000 2.481387 3.605674 8.709536 2.653747 3.411067 2.175988 4.114244 3.515412 2.977153 1.110416 2.168838 3.911908 3.242075 4.184412 5.572498 6.492368 6.215165 7.803894 7.568482 8.296374 10.078748 4.334640 2.518325 4.573811 5.061423 4.323023 3.727009 3.987754 2.959487 0.000000 2.870797 2.826139 9.012862 3.413103 3.856191 2.194850 3.870635 2.885712 3.510031 1.104808 2.179674 4.633604 3.108208 4.419389 5.595387 6.757002 5.832078 7.917955 7.146461 8.111409 10.279363 4.949234 2.521270 4.111795 4.863639 3.680341 2.586020 4.309627 3.986640 1.775095 0.000000 2.099145 2.434068 7.717935 3.631543 3.048297 3.041895 2.947174 2.940738 2.210897 2.202705 1.110676 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4.742242 10.016311 2.441839 2.473431 1.574968 1.567269 0.000000 2.439303 4.204202 7.370647 2.460638 1.551399 2.889927 2.592054 3.276719 0.000000 2.498599 3.311486 8.596658 2.459325 2.887203 1.551009 3.273905 2.590778 2.560016 0.000000 1.504287 2.785975 7.288904 2.926224 2.527852 2.532309 2.961559 2.964081 1.537742 1.543098 0.000000 5.644402 6.927919 11.132019 1.481716 2.498402 2.498016 3.099562 3.100297 3.797814 3.796514 4.383156 0.000000 1.393034 1.254466 5.888231 5.290385 4.968015 4.661790 5.260046 5.066770 3.691264 3.219058 2.468963 6.758928 0.000000 2.404906 2.473230 4.926029 6.523949 6.202804 6.036041 6.664495 6.559882 4.781828 4.539352 3.808048 8.001137 1.525940 0.000000 3.361735 3.199802 3.691273 7.489792 6.897899 7.077245 7.240842 7.356453 5.431781 5.680021 4.653188 8.967171 2.528081 1.530507 0.000000 4.019290 4.450453 2.381716 8.000715 7.295388 7.831987 7.811080 8.154272 5.767751 6.497627 5.335321 9.451236 3.594898 2.547389 1.409588 0.000000 4.220221 3.271115 4.228916 8.188928 7.529616 7.602490 7.587953 7.636388 6.179399 6.276368 5.266313 9.646147 3.137507 2.563011 1.421828 2.446167 0.000000 5.245946 5.467778 1.405599 9.104193 8.246427 8.962626 8.649926 9.118229 6.761809 7.701819 6.433295 10.529766 4.788777 3.854905 2.453161 1.417929 2.826972 0.000000 5.389884 4.551818 3.758885 9.259573 8.444273 8.753330 8.440724 8.650318 7.105289 7.506116 6.365870 10.694822 4.445197 3.853675 2.447853 2.814873 1.408639 2.436585 0.000000 5.841382 5.521162 2.497396 9.694146 8.788524 9.390826 8.950806 9.354492 7.382617 8.159618 6.898127 11.120008 5.146449 4.377538 2.847073 2.459012 2.460525 1.415600 1.415579 0.000000 7.436505 7.854686 1.463744 10.991297 9.987648 11.045763 10.436809 11.133596 8.561981 9.892662 8.528190 12.341508 7.164327 6.257397 4.902992 3.722309 5.134137 2.451792 4.299247 2.885082 0.000000 4.608577 6.202466 9.114013 2.145246 1.103749 3.302676 2.243284 3.403421 2.183860 3.931391 3.485107 2.643999 5.840689 6.964721 7.561088 7.785272 8.251701 8.659489 9.070850 9.274548 10.196281 0.000000 4.661202 5.247408 10.724645 2.145673 3.302714 1.103771 3.402567 2.243505 3.933980 2.184704 3.490774 2.643437 5.366521 6.695305 7.853716 8.673354 8.371023 9.858125 9.583906 10.282814 12.001946 4.177682 0.000000 4.243365 4.763573 8.722822 3.365394 2.234492 3.253378 1.104653 2.235766 2.685582 3.656976 2.935311 4.176391 4.930077 6.304719 6.673564 7.231423 6.891855 7.944263 7.629012 8.137436 9.675693 2.820556 4.246057 0.000000 5.495373 6.231546 10.264308 2.968299 2.218439 3.223919 1.104381 2.218073 3.496581 4.272664 4.051376 3.111498 6.358506 7.752952 8.281128 8.796663 8.598879 9.572882 9.383616 9.857043 11.242900 2.435999 3.974087 1.777860 0.000000 5.520522 5.713328 11.108590 2.970931 3.225859 2.219631 2.218065 1.104363 4.275884 3.496397 4.054360 3.114355 6.117385 7.617315 8.432949 9.253760 8.662655 10.206272 9.666176 10.405820 12.208024 3.976069 2.437640 2.974744 2.360918 0.000000 4.273091 4.043977 9.720089 3.364484 3.252795 2.232564 2.236364 1.104395 3.657531 2.681403 2.936138 4.176212 4.605099 6.130519 6.862786 7.789994 6.971652 8.710697 7.980427 8.806631 10.802939 4.245770 2.819246 2.411851 2.976934 1.778232 0.000000 2.767786 4.400412 6.714464 3.435321 2.201761 3.858462 2.921471 3.913999 1.105808 3.506580 2.180234 4.647598 3.874899 4.841790 5.177159 5.356571 5.857203 6.173719 6.602270 6.760999 7.805083 2.514009 4.940009 2.633924 3.722082 4.906698 4.166697 0.000000 2.571884 4.711968 7.286539 2.657859 2.170957 3.353626 3.531230 4.109319 1.104335 2.902473 2.169796 3.934760 3.957742 4.796247 5.553174 5.733878 6.508451 6.812695 7.464413 7.616916 8.548485 2.512295 4.251854 3.758296 4.341130 5.050443 4.571192 1.791569 0.000000 2.634287 3.854021 8.638063 2.651602 3.346707 2.168147 4.103941 3.528761 2.898606 1.104981 2.173033 3.928706 3.477781 4.532445 5.821804 6.536953 6.612184 7.834020 7.885976 8.444869 10.003706 4.244528 2.511298 4.569156 5.043840 4.339929 3.754342 3.918812 2.809699 0.000000 2.852028 2.828696 8.836582 3.433680 3.853230 2.200574 3.907426 2.916736 3.503199 1.104954 2.182200 4.646571 3.078440 4.426855 5.605242 6.615607 6.024425 7.811398 7.308572 8.126353 10.115325 4.935058 2.516527 4.160609 4.900513 3.719237 2.624927 4.321221 3.919928 1.797390 0.000000 2.105191 2.431280 7.335210 3.550421 2.930349 2.921354 2.779601 2.772935 2.195883 2.180445 1.105940 4.897919 2.549624 4.007427 4.616685 5.420268 4.936655 6.369114 5.954191 6.614488 8.468927 3.895874 3.883668 2.428689 3.863350 3.855812 2.414595 2.451581 3.086303 3.074328 2.422451 0.000000 6.079392 7.615180 11.196550 2.117882 2.771146 3.439895 3.642736 4.010365 4.027185 4.560223 4.924843 1.104591 7.307653 8.451062 9.352729 9.683998 10.120379 10.724349 11.109263 11.405483 12.381599 2.470899 3.686072 4.645717 3.523261 4.082271 5.089324 4.759607 3.985791 4.568337 5.512985 5.513122 0.000000 6.095106 7.303616 11.788543 2.117378 3.439793 2.776518 4.014907 3.652409 4.559548 4.028813 4.927160 1.104606 7.150294 8.355723 9.454330 9.999459 10.162918 11.156678 11.293019 11.769375 13.053574 3.683620 2.478407 5.094370 4.085656 3.538239 4.654484 5.512368 4.569657 3.979742 4.764967 5.512464 1.784332 0.000000 6.211800 7.235271 11.659510 2.198764 2.825113 2.817920 2.853509 2.849697 4.299063 4.292829 4.817753 1.116676 7.229387 8.571160 9.455947 9.998255 10.000443 11.006356 10.998995 11.484480 12.807753 2.956532 2.944436 3.945766 2.544769 2.539941 3.941554 5.019555 4.667010 4.656667 5.010794 5.102708 1.796612 1.796205 0.000000 3.209169 2.696299 5.616111 7.141063 6.982465 6.489968 7.371676 7.060677 5.645991 4.954420 4.506600 8.595350 2.130710 1.105580 2.167999 3.286253 2.831021 4.495416 4.164483 4.858589 6.897225 7.816941 7.010626 7.058142 8.473715 8.064817 6.547570 5.815670 5.661174 4.901619 4.627638 4.668459 9.127272 8.841184 9.162424 0.000000 2.426285 3.314301 4.859203 6.371823 6.123637 6.091375 6.834502 6.814762 4.657331 4.609703 3.925755 7.825872 2.154410 1.101075 2.177296 2.631671 3.470454 4.046802 4.623761 4.872280 6.284158 6.787813 6.734966 6.587074 7.903615 7.878095 6.552207 4.777973 4.420620 4.367229 4.696966 4.391421 8.169143 8.147008 8.513310 1.793762 0.000000 3.951436 4.896628 2.551538 7.755395 7.119510 7.748126 7.845434 8.237815 5.569947 6.429127 5.318351 9.176363 3.840722 2.771717 2.188278 1.094922 3.449262 2.164290 3.909445 3.437775 4.012260 7.525919 8.571376 7.379995 8.817463 9.341047 8.008061 5.223599 5.333306 6.307349 6.682744 5.614010 9.318528 9.693559 9.819637 3.570289 2.395644 0.000000 4.272853 2.738948 5.323371 8.063771 7.510453 7.293254 7.414711 7.266183 6.276905 5.986712 5.158756 9.497352 3.002423 2.763415 2.181819 3.436424 1.094986 3.921880 2.180630 3.453226 6.208163 8.335919 7.980840 6.748482 8.433954 8.236240 6.493262 6.079783 6.703172 6.407910 5.559012 4.718279 10.079012 9.956991 9.790794 2.756158 3.826472 4.355637 0.000000 6.193380 5.036154 4.658796 9.923796 9.089879 9.319601 8.916776 9.075015 7.840286 8.131855 7.035877 11.332012 5.168132 4.732432 3.440790 3.910810 2.171369 3.427818 1.095938 2.171195 4.956430 9.746521 10.129671 8.048634 9.822616 10.037678 8.315051 7.325936 8.300120 8.605349 7.839687 6.488490 11.799720 11.938970 11.551566 4.917604 5.594281 5.005346 2.509550 0.000000 6.871867 6.520158 2.792705 10.624851 9.643384 10.350466 9.750316 10.227957 8.274957 9.168935 7.865665 12.026504 6.204905 5.471505 3.941041 3.458593 3.445429 2.194746 2.176994 1.094076 2.586240 10.074490 11.267497 8.879826 10.604832 11.261548 9.669764 7.572912 8.535733 9.488130 9.143692 7.527502 12.282595 12.718429 12.351426 5.929317 5.948710 4.348466 4.348675 2.492036 0.000000 7.504409 7.835729 2.133592 10.887864 9.778981 10.940271 10.102666 10.877199 8.431687 9.881408 8.447898 12.203577 7.253093 6.544912 5.136936 4.093276 5.188712 2.776413 4.225848 2.871948 1.107734 9.959243 11.938255 9.269138 10.848716 11.923180 10.530260 7.582657 8.537805 10.103325 10.112084 8.275234 12.246697 12.980327 12.583620 7.250305 6.680483 4.511265 6.216277 4.750363 2.380829 0.000000 7.998236 8.167392 2.133434 11.737982 10.784455 11.684525 11.177214 11.772233 9.334224 10.461445 9.152595 13.125049 7.554568 6.539021 5.134517 4.092599 5.186924 2.775373 4.224584 2.869721 1.107706 11.067652 12.606139 10.399134 12.021448 12.848168 11.362606 8.625927 9.343371 10.575527 10.583697 9.051569 13.226067 13.800656 13.587929 7.025897 6.652412 4.512726 6.218767 4.749430 2.377428 1.809095 0.000000 8.036219 8.687516 2.048059 11.435897 10.432370 11.614085 10.994178 11.767245 9.019464 10.492832 9.128407 12.745656 7.902339 6.971616 5.723693 4.429509 6.113228 3.329458 5.365512 3.958209 1.099954 10.546117 12.575428 10.278379 11.765654 12.842574 11.518384 8.254457 8.905215 10.530876 10.798911 9.159599 12.697720 13.461992 13.256256 7.645412 6.849473 4.477677 7.200786 6.052937 3.679888 1.804747 1.804787 0.000000 0.7001374 0.1134365 0.1067616 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= 241 241 241 241 241 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 12251 LenP2D= 38358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.84D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 241 241 241 241 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -940.378481199829 -940.427792415628 -0.049311215799 -940.650276781696 -0.222484366068 -939.698591341757 0.951685439939 -940.669802928520 -0.971211586762 -940.772452169128 -0.102649240608 -940.774586980503 -0.002134811376 -940.774922918767 -0.000335938264 -940.774976226059 -0.000053307292 -940.774984184781 -0.000007958722 -940.775091399703 -0.000107214922 -940.775094866080 -0.000003466377 -940.775093775237 0.000001090842 -940.775095093884 -0.000001318646 -940.775095128504 -0.000000034620 -940.775095129698 -0.000000001194 -940.775095129992 -0.000000000294 -940.775095130033 -0.000000000041 -940.775095130 18 9.369321840351e+02 -5.487017951697e+03 1.962793387795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27147931e-01 -4.46896846e-01 4.61830213e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000596449 -0.016686101 -0.005579188 -0.003779401 0.057846269 0.038630815 0.003611890 -0.010472228 -0.005387730 -0.011658887 -0.001180103 0.003796540 0.004554486 -0.001043969 -0.005175952 0.004759121 -0.002281833 -0.005698504 -0.002258683 -0.005610822 0.007035811 -0.004655964 0.008127066 0.002100736 -0.003589782 -0.009508903 -0.001475550 -0.004802696 0.008284979 -0.005301350 0.003439750 -0.003674704 0.000034213 0.007677393 -0.001277503 -0.007915623 0.004769597 -0.039748797 -0.035298242 0.001265369 -0.001649531 -0.020434116 -0.003955140 -0.000687377 -0.004887024 0.000961108 0.005711362 0.005525936 -0.005065842 0.009914167 0.003638947 -0.006361783 -0.005153752 -0.008276793 0.002096651 0.007430333 0.006988238 0.004006458 -0.000791820 0.002005010 -0.003113543 -0.009640345 -0.009170577 0.000024936 0.003563505 -0.003351807 0.002070992 -0.004372185 -0.000212016 0.003002342 -0.000893642 0.001626517 -0.002691216 -0.000973674 0.000661282 -0.003024502 -0.000057911 0.000160055 0.001872331 0.002528782 0.000069994 0.001385076 0.001018659 0.003175548 -0.003380783 0.004287762 0.002941390 -0.001577441 -0.002725369 0.003785379 0.000654050 0.000603834 0.002171209 -0.003237928 -0.000575243 -0.002316610 -0.000145913 -0.001895317 0.000522625 -0.000974416 0.001461025 -0.000821755 -0.005667169 0.001823119 0.007970191 -0.001658424 -0.000431636 0.004595505 0.000355861 0.006603716 0.007170393 -0.000524552 -0.003526560 -0.002936533 -0.000670849 0.000873452 -0.000115371 0.000948376 0.002523059 0.002343256 0.006547253 -0.001044208 0.003382389 0.002995132 -0.000592460 0.008874772 0.007896787 0.004999016 0.001335494 0.007303506 -0.001104114 0.003812498 0.057846269 0.009061371 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -940.788603996062 -940.788625807094 -0.000021811032 -940.788625799661 0.000000007432 -940.788625852684 -0.000000053023 -940.788625884849 -0.000000032165 -940.788625888290 -0.000000003441 -940.788625888415 -0.000000000126 -940.788625888424 -0.000000000009 -940.788625888 8 9.361143059260e+02 -5.474421143111e+03 1.956941777853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218318 IEndB= 218318 NGot= 402653184 MDV= 402517299 LenX= 402517299 LenY= 402451322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 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 -18.798101 -18.789732 -18.753644 -13.983195 -10.023046 -9.961497 -9.952124 -9.949548 -9.925026 -9.924487 -9.919099 -9.912503 -9.908867 -9.904959 -9.903047 -9.898742 -9.893254 -9.892659 -9.891805 -9.890342 -9.888714 -0.999200 -0.965047 -0.922647 -0.851578 -0.776526 -0.731471 -0.710182 -0.686331 -0.683132 -0.682754 -0.644671 -0.628412 -0.615144 -0.580690 -0.563641 -0.542528 -0.526635 -0.514156 -0.500776 -0.477937 -0.471031 -0.448708 -0.440509 -0.430096 -0.422189 -0.415036 -0.410540 -0.407052 -0.399008 -0.394769 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15.958867 15.956190 15.954669 15.957398 15.955815 15.954851 15.953670 15.954689 15.957963 15.957804 15.955869 15.955924 2.481903 2.538154 2.803866 1.605548 1.525832 1.543126 1.554592 1.439566 1.585928 1.565310 1.618468 1.645656 1.507007 1.426883 1.640699 1.479406 1.611259 1.348920 1.579159 1.281796 1.354195 1.186285 1.414179 1.439481 1.313636 1.338692 1.164813 1.258734 1.615477 1.247628 1.252889 1.401325 1.383903 1.220238 1.324268 1.154559 1.324166 1.192131 1.292648 1.434572 1.141089 1.360399 1.451435 1.589188 1.520626 1.586863 1.455997 1.643505 2.016920 1.442896 1.358165 1.504680 2.176735 1.779411 1.821853 1.674400 1.773806 2.017824 1.567111 1.741059 1.903633 1.818437 1.444446 1.130703 1.208161 1.288034 1.203516 1.177824 1.588812 1.407534 1.575684 1.384002 1.330217 1.289909 1.384572 1.359978 1.241288 1.307555 1.295874 1.394074 1.302046 1.290740 1.433336 1.186772 1.371947 1.423142 1.398531 1.334139 1.357584 1.498762 1.461947 1.654927 1.440394 1.472041 1.299012 1.668917 1.249525 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2.965948 3.308911 3.968197 5.134100 5.384560 5.205716 57.409733 57.408020 57.410834 57.390551 57.405973 57.409853 57.400883 57.415872 57.405253 57.398298 57.400377 57.384354 57.376719 57.369492 57.397417 57.398047 57.383002 80.072481 105.846710 105.842550 105.841670 9.361143059260D+02 PT6966.900S 2017-11-15T15:41:35.000+01:00 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 42 43 44 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.266936 -0.221869 -0.267169 -0.077347 -0.128964 -0.144181 -0.486032 -0.488019 -0.497351 -0.472822 0.001911 -0.653113 0.268718 -0.677800 0.511261 -0.588516 -0.400432 0.355324 -0.210863 -0.403367 -0.539905 0.232477 0.230857 0.217486 0.236883 0.238017 0.222675 0.210381 0.238437 0.226531 0.231028 0.252819 0.228766 0.228893 0.201327 0.240788 0.250601 0.264959 0.274441 0.224929 0.247644 0.222559 0.222332 0.242639 0.00000 -9.96150 -9.95212 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22.64559 22.66353 22.68168 22.68807 22.69392 22.71040 22.78597 31.55562 41.53744 41.54891 41.55973 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 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13243 0.85922 0.95259 0.90931 1.05620 1.14755 1.20451 0.26706 0.32216 0.42047 1.13253 0.85917 0.97442 0.85834 1.23339 1.09464 1.05059 0.41575 0.30861 0.32426 1.13233 0.85936 0.94543 0.90214 1.10338 1.10746 1.21757 0.28002 0.31791 0.40819 1.15951 0.83072 0.83903 0.78055 0.91964 0.91000 1.15155 0.06356 0.05823 0.34910 1.17443 0.81405 0.73167 0.58889 0.84162 0.91566 0.81178 0.02842 0.19353 0.04024 1.17442 0.81402 0.73114 0.59627 0.90139 0.79462 0.87262 0.13163 0.02531 0.10697 1.17432 0.81423 0.72369 0.62791 0.91798 0.84473 0.88612 0.22958 0.10848 0.15696 1.17432 0.81422 0.72338 0.62988 0.91928 0.87824 0.85195 0.24600 0.14961 0.10041 1.17427 0.81412 0.72514 0.64460 0.87672 0.86322 0.93225 0.10078 0.11330 0.24484 1.17428 0.81413 0.72547 0.63940 0.84853 0.91666 0.90650 0.04716 0.21994 0.17690 1.17447 0.81401 0.74502 0.56369 0.73139 0.92445 0.87844 -0.00583 0.05092 0.09961 1.17429 0.81429 0.73470 0.69068 0.80877 0.93168 0.93671 0.10929 0.22268 0.22291 1.17467 0.81391 0.80844 0.25360 0.85085 0.78351 0.79109 0.05144 0.08740 0.10668 1.17419 0.81412 0.72178 0.74214 0.85415 0.95926 0.89443 0.09301 0.24610 0.16239 1.17442 0.81401 0.75720 0.38277 0.83855 0.88665 0.84666 0.00308 -0.15360 -0.03822 1.17433 0.81403 0.74741 0.56625 0.86302 0.89977 0.87108 0.17622 0.19677 0.24234 1.17435 0.81408 0.74846 0.56056 0.87119 0.90282 0.85007 0.14317 0.21336 0.11336 1.17448 0.81400 0.77728 0.31052 0.86137 0.77505 0.88944 0.00970 0.01492 0.02587 1.17442 0.81411 0.75457 0.52971 0.85910 0.88320 0.85966 0.06279 0.09940 0.17360 1.17432 0.81415 0.74526 0.54119 0.88957 0.88423 0.86389 0.19651 0.08386 0.18931 1.17435 0.81432 0.74818 0.68610 0.79047 0.95210 0.89236 0.10621 0.21267 0.16059 0.52002 0.24589 0.51972 0.24795 0.51465 0.26823 0.51648 0.25171 0.51662 0.25036 0.51413 0.26088 0.51348 0.27429 0.50962 0.25820 0.50936 0.26690 0.51254 0.25585 0.51570 0.23669 0.51316 0.25922 0.51318 0.25833 0.51234 0.29204 0.50578 0.25451 0.50997 0.24948 0.51181 0.23072 0.51260 0.22671 0.51613 0.26184 0.51568 0.24243 0.51171 0.26790 0.51175 0.26794 0.51316 0.24299 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.271495 -0.251707 -0.273794 -0.061898 -0.140279 -0.148397 -0.483997 -0.487307 -0.489243 -0.468961 0.023842 -0.645998 0.278404 -0.661588 0.488484 -0.551213 -0.391408 0.347367 -0.210546 -0.382290 -0.537344 0.234092 0.232333 0.217124 0.231809 0.233026 0.224986 0.212235 0.232188 0.223740 0.231605 0.247613 0.227616 0.228494 0.195616 0.239717 0.240546 0.257469 0.260687 0.222022 0.241882 0.220394 0.220316 0.243857 0.00000 -1.18232662e-02 -5.78933195e-01 6.06784527e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0301 -1.4715 1.5423 2.1319 -94.8405 -126.6718 -123.4648 -3.4808 4.7083 -5.0044 20.1518 -11.6794 -8.4724 -3.4808 4.7083 -5.0044 106.7547 -34.4934 8.3508 23.0363 -51.8183 75.4697 24.6822 3.7331 8.0956 2.8453 -9839.7650 -1425.7299 -771.6457 -457.7002 340.2759 -104.5431 38.5606 24.5374 41.3908 -1981.6880 -2021.6913 -352.6657 -51.2177 40.9751 -29.2391 0 -940.7886259 8.347E-9 1.014E-5 14.9823934,-8.6833538,-6.2990397,-2.5878807,3.5004799,-3.7206139 C01 [X(C17H23N1O3)] -0.0118233 -0.5789332 0.6067845 @ -0.000004779 0.000042860 0.000018287 -0.000001279 0.000024290 0.000020762 0.000006172 -0.000003790 -0.000015718 -0.000014559 0.000003754 0.000017302 0.000001085 0.000013127 -0.000005430 0.000004484 0.000002828 0.000011106 -0.000002000 -0.000000568 0.000001233 0.000003686 -0.000002354 -0.000000403 -0.000003251 -0.000004452 -0.000003942 -0.000015076 0.000003385 0.000004201 0.000030626 -0.000003592 -0.000008331 0.000012816 0.000007685 -0.000002504 -0.000016288 -0.000060080 -0.000024579 -0.000004591 0.000011510 -0.000005155 0.000009516 -0.000014698 -0.000001540 -0.000006617 0.000005172 -0.000004688 0.000003319 0.000000013 0.000004595 -0.000002167 -0.000001633 -0.000001327 0.000000317 -0.000003629 -0.000002969 0.000000109 -0.000008762 -0.000010013 -0.000007236 -0.000010687 -0.000013359 -0.000001462 0.000000657 -0.000001784 0.000002481 0.000005653 0.000005467 0.000001937 -0.000002483 0.000001553 0.000001455 -0.000001238 0.000003392 0.000002576 0.000001047 0.000011129 0.000003836 0.000001132 0.000008253 -0.000000796 -0.000000295 0.000001416 -0.000001280 0.000004756 0.000000293 0.000001645 0.000005527 0.000004351 0.000004565 0.000005683 0.000009401 0.000000765 -0.000000739 0.000006274 -0.000004265 0.000006216 0.000003118 -0.000003946 0.000008352 0.000006660 -0.000003969 0.000005196 0.000009204 -0.000000129 0.000002763 0.000006619 -0.000001471 0.000000599 0.000000771 -0.000002765 -0.000000692 -0.000006467 0.000002055 -0.000004136 0.000000874 0.000004836 -0.000009125 -0.000001215 0.000001311 -0.000006293 -0.000007334 0.000000687 -0.000008031 -0.000011773 0.000000236 -0.000008131 -0.000013092 -0.000002589 -0.000006797 -0.000014637 266.18679999999983 AuxInfo=1/0/N:12,21,19,17,20,7,8,16,14,9,10,15,5,6,18,11,13,4,2,3,1/E:(6,7)(10,11)(13,14)/CRV:3.3,4.3,5.3,8.3,12.3,15.3,17.3,19.1/rA:44OO1ONCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s1s2;s13;s14;s15;s15;s3s16;s17;s18s19;s3;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000205805 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:12,21,19,17,20,7,8,16,14,9,10,15,5,6,18,11,13,4,2,3,1/E:(6,7)(10,11)(13,14)/CRV:3.3,4.3,5.3,8.3,12.3,15.3,17.3,19.1/rA:44OO1ONCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s1s2;s13;s14;s15;s15;s3s16;s17;s18s19;s3;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7253.inp" -scrdir="/scratch/" chk=000205805-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000205805 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000234 0.000082 0.080309 0.026076 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.878733e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1640.5764418266 256 596 256 78 78 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:12,21,19,17,20,7,8,16,14,9,10,15,5,6,18,11,13,4,2,3,1/E:(6,7)(10,11)(13,14)/CRV:3.3,4.3,5.3,8.3,12.3,15.3,17.3,19.1/rA:44OO1ONCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s1s2;s13;s14;s15;s15;s3s16;s17;s18s19;s3;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336091 0.000000 6.112571 6.693854 0.000000 4.163027 5.527092 9.754997 0.000000 3.812324 5.229964 8.850867 1.500145 0.000000 3.847859 4.613273 9.802052 1.500532 2.319350 0.000000 4.417180 5.157005 9.399188 2.440874 1.574878 2.472448 0.000000 4.437791 4.742242 10.016311 2.441839 2.473431 1.574968 1.567269 0.000000 2.439302 4.204202 7.370647 2.460638 1.551400 2.889927 2.592054 3.276719 0.000000 2.498598 3.311486 8.596658 2.459325 2.887203 1.551009 3.273905 2.590778 2.560015 0.000000 1.504287 2.785975 7.288904 2.926224 2.527852 2.532308 2.961559 2.964081 1.537742 1.543097 0.000000 5.644402 6.927919 11.132019 1.481716 2.498401 2.498016 3.099561 3.100297 3.797814 3.796514 4.383156 0.000000 1.393034 1.254466 5.888232 5.290384 4.968015 4.661790 5.260046 5.066770 3.691262 3.219058 2.468962 6.758928 0.000000 2.404906 2.473230 4.926029 6.523949 6.202803 6.036040 6.664495 6.559882 4.781826 4.539351 3.808047 8.001136 1.525940 0.000000 3.361736 3.199802 3.691273 7.489792 6.897900 7.077245 7.240842 7.356453 5.431781 5.680021 4.653189 8.967171 2.528082 1.530507 0.000000 4.019290 4.450453 2.381716 8.000715 7.295388 7.831987 7.811080 8.154272 5.767751 6.497626 5.335321 9.451236 3.594897 2.547389 1.409588 0.000000 4.220222 3.271114 4.228916 8.188928 7.529616 7.602490 7.587953 7.636388 6.179398 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10.724645 2.145672 3.302714 1.103771 3.402566 2.243504 3.933980 2.184704 3.490774 2.643436 5.366520 6.695304 7.853716 8.673353 8.371023 9.858125 9.583906 10.282814 12.001945 4.177682 0.000000 4.243364 4.763573 8.722822 3.365394 2.234492 3.253377 1.104653 2.235766 2.685582 3.656976 2.935311 4.176391 4.930077 6.304719 6.673564 7.231423 6.891855 7.944264 7.629012 8.137436 9.675693 2.820556 4.246056 0.000000 5.495372 6.231546 10.264308 2.968299 2.218439 3.223919 1.104381 2.218074 3.496581 4.272664 4.051375 3.111498 6.358505 7.752951 8.281128 8.796663 8.598879 9.572882 9.383616 9.857043 11.242900 2.435999 3.974086 1.777860 0.000000 5.520521 5.713328 11.108590 2.970931 3.225859 2.219631 2.218065 1.104363 4.275884 3.496398 4.054360 3.114356 6.117385 7.617315 8.432950 9.253760 8.662655 10.206272 9.666176 10.405820 12.208024 3.976070 2.437639 2.974743 2.360919 0.000000 4.273091 4.043978 9.720090 3.364484 3.252795 2.232565 2.236365 1.104395 3.657531 2.681404 2.936139 4.176212 4.605099 6.130519 6.862787 7.789994 6.971652 8.710698 7.980428 8.806632 10.802940 4.245770 2.819246 2.411852 2.976934 1.778232 0.000000 2.767785 4.400412 6.714464 3.435321 2.201762 3.858463 2.921471 3.913999 1.105808 3.506580 2.180234 4.647599 3.874899 4.841789 5.177159 5.356571 5.857203 6.173719 6.602270 6.760998 7.805083 2.514009 4.940009 2.633924 3.722082 4.906698 4.166697 0.000000 2.571883 4.711969 7.286539 2.657859 2.170958 3.353627 3.531230 4.109319 1.104334 2.902474 2.169796 3.934760 3.957741 4.796246 5.553174 5.733877 6.508450 6.812695 7.464412 7.616916 8.548485 2.512295 4.251854 3.758295 4.341130 5.050443 4.571192 1.791570 0.000000 2.634287 3.854021 8.638064 2.651602 3.346707 2.168146 4.103941 3.528761 2.898606 1.104980 2.173033 3.928706 3.477781 4.532445 5.821805 6.536953 6.612184 7.834021 7.885975 8.444869 10.003706 4.244528 2.511297 4.569155 5.043840 4.339929 3.754342 3.918813 2.809700 0.000000 2.852028 2.828696 8.836582 3.433679 3.853230 2.200573 3.907426 2.916735 3.503198 1.104953 2.182200 4.646571 3.078440 4.426855 5.605243 6.615606 6.024425 7.811399 7.308572 8.126353 10.115325 4.935058 2.516526 4.160608 4.900512 3.719236 2.624927 4.321220 3.919928 1.797389 0.000000 2.105192 2.431281 7.335211 3.550420 2.930349 2.921354 2.779601 2.772934 2.195883 2.180445 1.105940 4.897919 2.549624 4.007427 4.616686 5.420268 4.936655 6.369115 5.954191 6.614489 8.468928 3.895874 3.883667 2.428689 3.863350 3.855811 2.414595 2.451581 3.086303 3.074328 2.422451 0.000000 6.079392 7.615180 11.196550 2.117881 2.771146 3.439894 3.642736 4.010365 4.027185 4.560223 4.924842 1.104591 7.307652 8.451062 9.352729 9.683998 10.120379 10.724350 11.109263 11.405482 12.381599 2.470899 3.686072 4.645717 3.523261 4.082272 5.089324 4.759608 3.985791 4.568337 5.512984 5.513122 0.000000 6.095106 7.303617 11.788543 2.117378 3.439793 2.776519 4.014907 3.652409 4.559549 4.028813 4.927160 1.104606 7.150294 8.355723 9.454331 9.999459 10.162919 11.156679 11.293019 11.769376 13.053574 3.683620 2.478408 5.094370 4.085656 3.538240 4.654484 5.512369 4.569657 3.979743 4.764967 5.512464 1.784331 0.000000 6.211799 7.235271 11.659510 2.198764 2.825113 2.817920 2.853508 2.849697 4.299063 4.292829 4.817752 1.116676 7.229386 8.571159 9.455947 9.998254 10.000442 11.006356 10.998995 11.484479 12.807753 2.956532 2.944435 3.945765 2.544769 2.539941 3.941554 5.019555 4.667010 4.656667 5.010793 5.102707 1.796612 1.796205 0.000000 3.209170 2.696299 5.616111 7.141063 6.982466 6.489968 7.371676 7.060677 5.645990 4.954420 4.506600 8.595350 2.130711 1.105581 2.167998 3.286253 2.831021 4.495416 4.164483 4.858589 6.897225 7.816942 7.010626 7.058142 8.473715 8.064818 6.547570 5.815670 5.661174 4.901619 4.627638 4.668460 9.127272 8.841185 9.162424 0.000000 2.426285 3.314301 4.859204 6.371823 6.123638 6.091375 6.834502 6.814761 4.657331 4.609703 3.925755 7.825872 2.154410 1.101074 2.177296 2.631670 3.470454 4.046803 4.623760 4.872280 6.284157 6.787813 6.734966 6.587074 7.903614 7.878095 6.552207 4.777973 4.420620 4.367229 4.696967 4.391421 8.169142 8.147008 8.513310 1.793762 0.000000 3.951437 4.896628 2.551538 7.755395 7.119510 7.748126 7.845434 8.237815 5.569947 6.429127 5.318352 9.176363 3.840722 2.771717 2.188278 1.094922 3.449263 2.164291 3.909445 3.437775 4.012260 7.525919 8.571376 7.379996 8.817463 9.341048 8.008062 5.223599 5.333306 6.307349 6.682744 5.614011 9.318528 9.693559 9.819637 3.570289 2.395644 0.000000 4.272854 2.738948 5.323372 8.063771 7.510453 7.293254 7.414711 7.266183 6.276904 5.986712 5.158756 9.497352 3.002423 2.763416 2.181819 3.436424 1.094986 3.921880 2.180630 3.453226 6.208164 8.335919 7.980840 6.748482 8.433954 8.236240 6.493262 6.079783 6.703172 6.407909 5.559012 4.718279 10.079011 9.956991 9.790793 2.756158 3.826472 4.355638 0.000000 6.193380 5.036153 4.658796 9.923795 9.089879 9.319601 8.916776 9.075015 7.840285 8.131854 7.035877 11.332012 5.168132 4.732432 3.440789 3.910810 2.171368 3.427818 1.095937 2.171196 4.956431 9.746521 10.129671 8.048634 9.822615 10.037678 8.315051 7.325935 8.300119 8.605348 7.839686 6.488490 11.799719 11.938970 11.551565 4.917603 5.594280 5.005346 2.509549 0.000000 6.871868 6.520157 2.792705 10.624851 9.643384 10.350466 9.750316 10.227957 8.274956 9.168934 7.865665 12.026504 6.204906 5.471505 3.941041 3.458594 3.445429 2.194745 2.176994 1.094076 2.586241 10.074490 11.267497 8.879827 10.604832 11.261548 9.669765 7.572912 8.535732 9.488130 9.143692 7.527502 12.282595 12.718430 12.351425 5.929316 5.948709 4.348466 4.348675 2.492036 0.000000 7.504409 7.835729 2.133592 10.887864 9.778982 10.940271 10.102666 10.877199 8.431687 9.881408 8.447898 12.203578 7.253094 6.544913 5.136937 4.093277 5.188712 2.776412 4.225849 2.871947 1.107735 9.959243 11.938255 9.269139 10.848716 11.923181 10.530261 7.582657 8.537805 10.103325 10.112084 8.275235 12.246698 12.980328 12.583620 7.250305 6.680483 4.511266 6.216277 4.750363 2.380829 0.000000 7.998236 8.167392 2.133434 11.737982 10.784456 11.684524 11.177214 11.772233 9.334223 10.461444 9.152595 13.125049 7.554569 6.539021 5.134517 4.092600 5.186925 2.775373 4.224585 2.869721 1.107705 11.067651 12.606139 10.399134 12.021448 12.848168 11.362606 8.625927 9.343371 10.575528 10.583697 9.051569 13.226066 13.800657 13.587928 7.025897 6.652412 4.512726 6.218768 4.749431 2.377428 1.809095 0.000000 8.036220 8.687516 2.048059 11.435897 10.432371 11.614085 10.994178 11.767246 9.019464 10.492832 9.128408 12.745656 7.902340 6.971616 5.723693 4.429509 6.113228 3.329458 5.365513 3.958208 1.099954 10.546118 12.575428 10.278380 11.765654 12.842575 11.518385 8.254457 8.905215 10.530876 10.798912 9.159599 12.697720 13.461993 13.256256 7.645411 6.849473 4.477677 7.200786 6.052937 3.679888 1.804748 1.804786 0.000000 C17H23NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.18679999999983 AuxInfo=1/0/N:12,21,19,17,20,7,8,16,14,9,10,15,5,6,18,11,13,4,2,3,1/E:(6,7)(10,11)(13,14)/CRV:3.3,4.3,5.3,8.3,12.3,15.3,17.3,19.1/rA:44OO1ONCCCCCCCCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s1s9s10;s4;s1s2;s13;s14;s15;s15;s3s16;s17;s18s19;s3;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s14;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7001374 0.1134365 0.1067616 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= 14878 NPrTT= 75201 LenC2= 12251 LenP2D= 38358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.84D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 241 241 241 241 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -940.401924459377 -940.401867485269 0.000056974108 -940.619012156244 -0.217144670975 -939.931966602972 0.687045553273 -940.725325438760 -0.793358835788 -940.784754941946 -0.059429503186 -940.787938730912 -0.003183788967 -940.788061242670 -0.000122511757 -940.788091856811 -0.000030614141 -940.788096763139 -0.000004906328 -940.788512658330 -0.000415895191 -940.788516178194 -0.000003519863 -940.788515167549 0.000001010645 -940.788516332429 -0.000001164880 -940.788516366192 -0.000000033763 -940.788516367134 -0.000000000941 -940.788516367467 -0.000000000333 -940.788516367539 -0.000000000073 -940.788516368 18 9.361147901259e+02 -5.474422033431e+03 1.956942285111e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218746 IEndB= 218746 NGot= 402653184 MDV= 402516871 LenX= 402516871 LenY= 402450894 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652484 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 2.59D+02 7.14D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 8.16D+01 1.80D+00. 132 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 2.69D-01 4.95D-02. 132 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 9.45D-05 8.38D-04. 77 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 1.03D-08 6.25D-06. 5 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 4.04D-13 7.46D-08. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 4.97D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 612 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.606 -17.678 184.754 -15.125 -12.071 159.833 332.797 -43.856 348.632 -36.905 -54.901 303.783 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5086.200S 2017-11-15T16:03:04.000+01:00 -18.79810 -18.78973 -18.75363 -13.98319 -10.02303 -9.96148 -9.95213 -9.94955 -9.92502 -9.92448 -9.91909 -9.91250 -9.90887 -9.90495 -9.90304 -9.89874 -9.89325 -9.89265 -9.89179 -9.89034 -9.88871 -0.99919 -0.96504 -0.92264 -0.85157 -0.77653 -0.73147 -0.71018 -0.68633 -0.68313 -0.68275 -0.64467 -0.62841 -0.61514 -0.58069 -0.56364 -0.54252 -0.52663 -0.51415 -0.50078 -0.47794 -0.47103 -0.44871 -0.44050 -0.43009 -0.42218 -0.41503 -0.41054 -0.40704 -0.39900 -0.39477 -0.38980 -0.38000 -0.37592 -0.36665 -0.36108 -0.35369 -0.35012 -0.34865 -0.34435 -0.33245 -0.32958 -0.32333 -0.31616 -0.30845 -0.30257 -0.29206 -0.28821 -0.28337 -0.27662 -0.27104 -0.27053 -0.26990 -0.24486 -0.22828 -0.21351 -0.18973 -0.16417 -0.04695 -0.02968 -0.02161 0.04553 0.04792 0.07928 0.09144 0.09277 0.09758 0.09859 0.09947 0.10052 0.10808 0.11378 0.12213 0.12667 0.13496 0.13822 0.14282 0.14489 0.14763 0.15173 0.15945 0.15986 0.16393 0.16764 0.16922 0.17021 0.17666 0.18036 0.18270 0.18775 0.19612 0.20001 0.20334 0.20775 0.21401 0.21905 0.22820 0.23092 0.23366 0.23388 0.23942 0.24821 0.26333 0.27204 0.27740 0.28290 0.28302 0.29166 0.29701 0.29990 0.30350 0.30864 0.31291 0.32196 0.33171 0.33432 0.33811 0.34311 0.34728 0.34914 0.35698 0.37248 0.37336 0.37711 0.38820 0.39474 0.39883 0.40276 0.41106 0.41614 0.42244 0.42867 0.43376 0.43646 0.44062 0.44488 0.45160 0.45535 0.45962 0.46990 0.48223 0.48246 0.49999 0.51228 0.51728 0.52526 0.53342 0.53836 0.55276 0.56376 0.60219 0.60606 0.62228 0.63904 0.63986 0.65104 0.65375 0.68379 0.70126 0.71633 0.73276 0.75703 0.77921 0.79544 0.80274 0.82371 0.84571 0.85828 0.86044 0.86461 0.87578 0.89655 0.90208 0.92148 0.93386 0.93792 0.95211 0.96740 0.97106 0.98582 1.01077 1.03560 1.03908 1.04167 1.04532 1.05069 1.05987 1.06797 1.07602 1.08808 1.10130 1.10593 1.10900 1.13526 1.14432 1.16240 1.17316 1.19461 1.21604 1.21748 1.23915 1.25702 1.26922 1.29032 1.29248 1.35409 1.39950 1.40804 1.45884 1.47583 1.52644 1.54410 1.67708 1.78038 1.79299 22.28630 22.44117 22.45939 22.51402 22.54799 22.56469 22.57746 22.58835 22.59883 22.61883 22.64560 22.66354 22.68168 22.68807 22.69392 22.71040 22.78597 31.55563 41.53746 41.54891 41.55973 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.271528 -0.251767 -0.273833 -0.061877 -0.140129 -0.148454 -0.483941 -0.487118 -0.489271 -0.469040 0.023822 -0.646061 0.278510 -0.661445 0.488326 -0.551221 -0.391299 0.347465 -0.210540 -0.382273 -0.537280 0.234067 0.232328 0.217056 0.231799 0.232963 0.224932 0.212231 0.232190 0.223755 0.231616 0.247613 0.227621 0.228492 0.195629 0.239722 0.240506 0.257449 0.260656 0.222014 0.241811 0.220363 0.220282 0.243861 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 O O O N C C C C C C C C C C C C C C C C C -0.271528 -0.251767 -0.273833 -0.061877 0.093938 0.083874 -0.035086 -0.029223 -0.044851 -0.013668 0.271435 0.005680 0.278510 -0.181218 0.488326 -0.293772 -0.130643 0.347465 0.011474 -0.140462 0.147225 0.00000 2.05571611e-02 6.48059688e-01 5.32140507e-01 2.40606252e+02 -1.76784575e+01 1.84753791e+02 -1.51254321e+01 -1.20713478e+01 1.59832681e+02 -17.1799 -4.3730 0.0004 0.0006 0.0008 5.6505 9.7334 15.7119 28.6172 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.6299 15.3354 28.2589 51.4137 70.3872 79.0721 105.5018 162.9138 179.0764 181.3822 196.2025 200.6000 212.0263 223.5091 264.9352 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