Gaussian 09 GINC-KIMIK2066 CBGUSER 000096482 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 286.22279999999984 0 1 AuxInfo=1/0/N:23,21,22,20,19,17,18,16,15,9,6,8,5,10,14,7,12,11,13,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:42O1NNNCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s6;s2;s7s8;s2;s3;s4s11;s1s3s4;s10;s11;s12;s14;s14;s15;s16s19;s17;s18;s21s22;s5;s5;s6;s6;s8;s8;s9;s10;s10;s4;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10861.inp" -scrdir="/scratch/" chk=000096482.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096482 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 10 10 10 11 11 12 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 13 5 8 10 7 11 13 12 13 33 6 24 25 7 26 27 9 9 28 29 30 14 31 32 12 15 16 17 18 19 34 20 35 21 36 22 37 20 38 39 23 40 23 41 42 1.2239 1.4678 1.4731 1.4613 1.3652 1.4074 1.4339 1.3926 1.4227 1.0126 1.5367 1.0986 1.097 1.5036 1.0967 1.0971 1.3417 1.5044 1.095 1.0975 1.0821 1.5035 1.0981 1.0989 1.3936 1.381 1.3779 1.3888 1.3888 1.3994 1.0804 1.3966 1.0835 1.395 1.0864 1.3949 1.0862 1.4099 1.0871 1.087 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 7 7 11 12 12 13 2 2 2 6 6 24 5 5 5 7 7 26 3 3 6 2 2 2 9 9 28 7 7 8 2 2 2 14 14 31 3 3 12 4 4 11 1 1 3 10 10 17 11 11 19 12 12 20 14 14 21 14 14 22 15 15 20 16 16 19 17 17 23 18 18 23 21 21 22 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 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 22 22 22 23 23 23 8 10 10 11 13 13 13 33 33 6 24 25 24 25 25 7 26 27 26 27 27 6 9 9 9 28 29 28 29 29 8 30 30 14 31 32 31 32 32 12 15 15 11 16 16 3 4 4 17 18 18 19 34 34 20 35 35 21 36 36 22 37 37 20 38 38 19 39 39 23 40 40 23 41 41 22 42 42 110.8376 111.1001 110.6954 125.859 125.8658 108.2753 109.0046 124.8448 126.1507 110.2914 110.7637 110.4908 109.9446 108.1054 107.1597 112.6637 108.2566 108.0867 110.6446 109.1145 107.9343 117.1177 121.5498 121.3272 113.7419 109.8172 111.7719 104.8784 107.4386 108.8736 121.9719 123.6358 113.9939 110.528 110.102 111.6449 108.637 109.9906 105.7945 108.1776 130.7196 121.1027 108.6935 128.6765 122.63 128.0964 126.0545 105.849 119.5713 119.5726 120.8561 117.3582 125.1984 117.2717 116.9039 122.0243 121.0718 119.5751 121.0666 119.3581 119.573 121.4367 118.9806 121.0932 119.6228 119.2754 120.9119 119.6939 119.3937 119.9952 120.0067 119.9981 120.0031 120.011 119.9853 119.9975 120.0006 120.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 10 10 10 5 5 5 10 10 10 5 5 5 8 8 8 11 11 13 13 7 7 13 13 7 7 11 11 13 13 33 33 12 12 33 33 2 2 2 24 24 24 25 25 25 5 5 26 26 27 27 3 3 6 6 2 2 28 28 29 29 2 2 31 31 32 32 3 3 15 15 3 3 12 12 4 4 11 11 10 10 18 18 10 10 17 17 11 11 34 34 12 12 35 35 14 14 36 36 14 14 37 37 15 15 38 38 17 17 40 40 18 18 41 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 6 24 25 6 24 25 9 28 29 9 28 29 14 31 32 14 31 32 6 9 6 9 12 15 12 15 1 4 1 4 11 16 11 16 1 3 1 3 7 26 27 7 26 27 7 26 27 3 9 3 9 3 9 8 30 8 30 7 30 7 30 7 30 17 18 17 18 17 18 4 16 4 16 19 34 19 34 20 35 20 35 21 36 21 36 22 37 22 37 20 38 20 38 19 39 19 39 23 40 23 40 23 41 23 41 16 39 16 39 22 42 22 42 21 42 21 42 62.7123 -59.2341 -177.8233 -173.7712 64.2823 -54.3069 -47.0955 -164.2678 74.7892 -170.8442 71.9835 -48.9595 176.4047 56.3771 -60.8211 -59.9976 179.9748 62.7766 149.1748 -29.9982 -30.8371 149.9899 -179.9963 -0.0065 0.0139 -179.9963 0.031 179.9959 -179.9792 -0.0143 -0.0012 179.9936 -179.9988 -0.004 179.9754 0.0096 -0.0271 -179.9929 -45.4469 -168.1353 75.1955 76.9823 -45.7061 -162.3753 -166.3475 70.9641 -45.7051 -165.3272 13.8479 -43.9878 135.1872 74.6213 -106.2037 -179.337 -7.0222 1.5247 173.8394 14.8713 -158.1285 134.8759 -38.1239 -109.3845 77.6157 -90.0246 89.9941 30.8786 -149.1028 146.2419 -33.7394 -0.0079 179.9969 -179.9989 0.0059 179.9885 -4.9213 -0.0228 175.0674 -179.9801 0.0679 0.0141 -179.9379 -179.9783 0.1375 0.0029 -179.8814 179.9825 1.1284 0.0013 -178.8528 0.0201 178.9464 -175.4669 3.4594 -0.0165 -179.7598 179.9359 0.1926 -0.0071 -179.984 179.8791 -0.0978 -0.0013 -179.749 178.8811 -0.8666 -0.0004 179.7437 -178.9304 0.8137 0.0072 179.9498 179.9841 -0.0733 -0.003 -179.9456 179.7448 -0.1978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 252 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 13067 LenP2D= 41299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.05D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00528 0.00707 0.01015 0.01064 0.01309 0.01403 0.01529 0.01614 0.01651 0.01700 0.01878 0.01989 0.02016 0.02063 0.02068 0.02108 0.02149 0.02154 0.02157 0.02161 0.02166 0.02175 0.02185 0.02199 0.02242 0.02249 0.02262 0.02335 0.02545 0.03593 0.04395 0.04482 0.04729 0.05114 0.05494 0.06026 0.06639 0.06691 0.08445 0.09061 0.09111 0.10003 0.10090 0.10383 0.12123 0.13633 0.15162 0.15857 0.15962 0.15987 0.16000 0.16000 0.16000 0.16002 0.16010 0.16015 0.16019 0.16413 0.18074 0.20045 0.21981 0.21995 0.22000 0.22518 0.22856 0.23243 0.23796 0.24100 0.24500 0.24955 0.25060 0.25192 0.25955 0.28079 0.30904 0.31470 0.32420 0.33293 0.33746 0.33833 0.33900 0.33961 0.34018 0.34053 0.34288 0.34532 0.34573 0.34871 0.35153 0.35175 0.35220 0.35250 0.35265 0.35274 0.35389 0.35626 0.35770 0.35955 0.37801 0.38440 0.40808 0.41349 0.42387 0.42879 0.43041 0.44677 0.45521 0.45710 0.45897 0.46276 0.46419 0.46726 0.47189 0.48145 0.48511 0.50174 0.51487 0.57218 0.91099 RFO step: Lambda=-9.24809341D-08. 1 2 3 0.00202484 0.00000241 0.00000000 0.00000079 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.37756 2.79745 2.79345 2.79328 2.71927 2.68328 2.70531 2.65399 2.66934 1.92212 2.91248 2.11852 2.08907 2.86922 2.09242 2.08618 2.56921 2.85491 2.09214 2.12739 2.07105 2.88656 2.09524 2.11927 2.70122 2.65837 2.65454 2.67984 2.67619 2.67787 2.06523 2.67788 2.06889 2.66837 2.07116 2.67275 2.07435 2.67771 2.06947 2.06925 2.67495 2.07148 2.67138 2.07132 2.07105 1.95806 1.98652 1.96500 2.22009 2.14717 1.91583 1.94679 2.21898 2.11738 1.92633 1.95024 1.89210 1.90957 1.91107 1.87346 1.92568 1.91695 1.92999 1.91518 1.91371 1.86129 2.04122 2.11489 2.12653 1.97029 1.89377 1.94231 1.90789 1.89977 1.84544 2.14052 2.10829 2.03393 1.97438 1.86651 1.95836 1.90093 1.90046 1.85863 1.87259 2.30435 2.10547 1.86080 2.29889 2.12332 2.23562 2.21878 1.82875 2.10345 2.10332 2.07573 2.05617 2.11744 2.10952 2.05188 2.11950 2.11179 2.10318 2.06691 2.11303 2.10656 2.08620 2.09042 2.11811 2.07889 2.08618 2.11128 2.08329 2.08861 2.09906 2.09098 2.09315 2.09535 2.09263 2.09519 2.08646 2.09861 2.09811 1.11588 -1.01318 -3.07430 -2.91049 1.24364 -0.81748 -0.75589 -2.87341 1.38636 -3.02385 1.14182 -0.88160 2.85722 0.76446 -1.26738 -1.17266 3.01777 0.98593 2.38418 -0.72242 -0.77428 2.40231 3.13189 -0.05308 0.00532 3.10354 0.00046 -3.13275 3.12778 -0.00543 -0.00042 -3.12164 -3.13279 0.02918 -3.12974 0.00358 0.00324 3.13656 -0.85980 -2.97326 1.26039 1.29307 -0.82039 -2.86993 -2.94133 1.22840 -0.82115 -2.78941 0.31694 -0.67490 2.43145 1.36395 -1.81288 3.12097 -0.05386 0.01610 3.12445 0.19228 -2.91740 2.30179 -0.80789 -1.97351 1.19999 -0.68026 2.50163 1.39268 -1.70862 -2.87033 0.31156 -0.00298 3.12075 -3.10714 0.01659 -3.10636 0.02386 -0.01290 3.11732 3.11284 -0.02301 -0.00582 3.14151 -3.09747 0.05668 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0.00007 -0.00006 0.00050 0.00052 -0.00005 -0.00003 -0.00045 -0.00065 0.00010 -0.00010 0.00001 0.00007 0.00016 0.00023 -0.00017 -0.00005 -0.00003 0.00009 -0.00002 -0.00022 -0.00004 -0.00024 -0.00009 -0.00014 0.00011 0.00007 0.00013 0.00001 0.00007 -0.00006 0.00003 -0.00017 0.00023 0.00003 0.00003 0.00022 0.00007 0.00027 0.00000 0.00012 0.00008 0.00021 -0.00014 0.00005 0.00003 0.00000 0.00003 -0.00001 0.00002 -0.00009 -0.00001 0.00003 -0.00008 -0.00001 0.00009 0.00001 0.00002 -0.00007 -0.00005 0.00001 0.00003 -0.00011 -0.00002 0.00002 -0.00005 -0.00010 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00008 -0.00003 -0.00005 -0.00002 0.00001 -0.00001 -0.00001 -0.00005 0.00000 0.00003 0.00000 0.00000 -0.00010 -0.00002 -0.00013 0.00007 -0.00004 -0.00005 -0.00004 0.00007 -0.00003 -0.00025 0.00006 0.00000 0.00010 0.00003 0.00009 -0.00010 0.00019 -0.00036 0.00013 0.00017 -0.00003 0.00005 0.00005 -0.00010 0.00003 -0.00003 0.00004 -0.00003 -0.00005 0.00005 0.00001 0.00001 -0.00002 -0.00007 -0.00005 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-0.00033 -0.00038 -0.00056 0.00007 -0.00012 0.00038 0.00077 -0.00002 0.00037 -0.00032 -0.00042 0.00007 -0.00002 0.00012 0.00007 0.00019 0.00014 -0.00021 -0.00011 -0.00002 0.00008 -0.00002 -0.00006 -0.00042 -0.00046 -0.00008 -0.00009 0.00001 0.00000 0.00012 0.00002 0.00017 0.00007 0.00001 0.00007 0.00005 0.00011 0.00004 -0.00002 0.00005 -0.00001 2.37756 2.79757 2.79353 2.79349 2.71914 2.68332 2.70533 2.65398 2.66937 1.92211 2.91250 2.11843 2.08906 2.86925 2.09233 2.08617 2.56930 2.85493 2.09216 2.12732 2.07101 2.88657 2.09527 2.11916 2.70120 2.65838 2.65450 2.67975 2.67622 2.67785 2.06522 2.67786 2.06889 2.66845 2.07113 2.67270 2.07433 2.67773 2.06947 2.06924 2.67490 2.07148 2.67141 2.07132 2.07105 1.95796 1.98650 1.96488 2.22015 2.14713 1.91578 1.94675 2.21906 2.11735 1.92608 1.95030 1.89209 1.90966 1.91110 1.87354 1.92559 1.91715 1.92963 1.91531 1.91388 1.86126 2.04127 2.11494 2.12642 1.97032 1.89374 1.94234 1.90785 1.89972 1.84549 2.14053 2.10830 2.03391 1.97431 1.86646 1.95831 1.90113 1.90048 1.85861 1.87261 2.30444 2.10533 1.86083 2.29876 2.12342 2.23572 2.21863 1.82880 2.10348 2.10324 2.07577 2.05625 2.11759 2.10929 2.05191 2.11951 2.11175 2.10314 2.06697 2.11300 2.10655 2.08618 2.09046 2.11811 2.07888 2.08619 2.11121 2.08331 2.08865 2.09906 2.09094 2.09318 2.09535 2.09270 2.09512 2.08646 2.09865 2.09806 1.11627 -1.01277 -3.07403 -2.91038 1.24376 -0.81750 -0.75573 -2.87320 1.38650 -3.02346 1.14225 -0.88123 2.85791 0.76499 -1.26677 -1.17224 3.01803 0.98627 2.38767 -0.71880 -0.77286 2.40385 3.13050 -0.05542 0.00579 3.10305 0.00224 -3.13143 3.12780 -0.00587 -0.00040 -3.12123 -3.13284 0.02951 -3.12994 0.00383 0.00312 3.13689 -0.86060 -2.97429 1.25949 1.29223 -0.82145 -2.87086 -2.94199 1.22751 -0.82190 -2.78861 0.31761 -0.67383 2.43239 1.36516 -1.81181 3.12076 -0.05411 0.01602 3.12433 0.19194 -2.91770 2.30140 -0.80824 -1.97389 1.19966 -0.67964 2.50265 1.39332 -1.70758 -2.86960 0.31269 -0.00328 3.12010 -3.10662 0.01677 -3.10557 0.02458 -0.01317 3.11699 3.11247 -0.02358 -0.00575 3.14139 -3.09709 0.05745 0.00445 -3.12421 3.09277 -0.04962 -0.00877 3.13203 -0.00059 -3.14127 -3.13080 0.01171 -0.00812 3.13838 3.12795 -0.00874 0.00244 -3.14038 3.13074 -0.01207 0.00622 -3.14085 -3.13458 0.00154 0.01150 -3.13501 -3.13101 0.00566 -0.00506 3.14049 3.13776 0.00012 0.00076 3.13841 -3.13535 0.00230 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000011 0.009373 0.002024 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.115746e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 10 10 10 11 11 12 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 13 5 8 10 7 11 13 12 13 33 6 24 25 7 26 27 9 9 28 29 30 14 31 32 12 15 16 17 18 19 34 20 35 21 36 22 37 20 38 39 23 40 23 41 42 1.2581 1.4803 1.4782 1.4781 1.439 1.4199 1.4316 1.4044 1.4126 1.0171 1.5412 1.1211 1.1055 1.5183 1.1073 1.104 1.3596 1.5108 1.1071 1.1258 1.096 1.5275 1.1088 1.1215 1.4294 1.4067 1.4047 1.4181 1.4162 1.4171 1.0929 1.4171 1.0948 1.412 1.096 1.4144 1.0977 1.417 1.0951 1.095 1.4155 1.0962 1.4136 1.0961 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 7 7 11 12 12 13 2 2 2 6 6 24 5 5 5 7 7 26 3 3 6 2 2 2 9 9 28 7 7 8 2 2 2 14 14 31 3 3 12 4 4 11 1 1 3 10 10 17 11 11 19 12 12 20 14 14 21 14 14 22 15 15 20 16 16 19 17 17 23 18 18 23 21 21 22 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 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 22 22 22 23 23 23 8 10 10 11 13 13 13 33 33 6 24 25 24 25 25 7 26 27 26 27 27 6 9 9 9 28 29 28 29 29 8 30 30 14 31 32 31 32 32 12 15 15 11 16 16 3 4 4 17 18 18 19 34 34 20 35 35 21 36 36 22 37 37 20 38 38 19 39 39 23 40 40 23 41 41 22 42 42 112.1885 113.8194 112.5863 127.2015 123.0238 109.7689 111.5427 127.1383 121.3169 110.3705 111.7406 108.4091 109.4101 109.4964 107.3411 110.3335 109.8333 110.5803 109.7318 109.6474 106.6438 116.953 121.1745 121.841 112.8892 108.5053 111.2859 109.3139 108.8489 105.7358 122.643 120.796 116.5354 113.1238 106.9434 112.2055 108.9155 108.8885 106.4915 107.2916 132.0294 120.6345 106.6159 131.7166 121.6575 128.0916 127.1267 104.7799 120.5187 120.5115 118.9304 117.8098 121.3203 120.8666 117.5641 121.4386 120.9965 120.5031 118.425 121.0679 120.6972 119.5306 119.7722 121.3586 119.1119 119.5295 120.9674 119.3635 119.6685 120.267 119.8042 119.9287 120.0548 119.8991 120.0454 119.5456 120.2414 120.2127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 10 10 10 5 5 5 10 10 10 5 5 5 8 8 8 11 11 13 13 7 7 13 13 7 7 11 11 13 13 33 33 12 12 33 33 2 2 2 24 24 24 25 25 25 5 5 26 26 27 27 3 3 6 6 2 2 28 28 29 29 2 2 31 31 32 32 3 3 15 15 3 3 12 12 4 4 11 11 10 10 18 18 10 10 17 17 11 11 34 34 12 12 35 35 14 14 36 36 14 14 37 37 15 15 38 38 17 17 40 40 18 18 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 11 11 11 11 13 13 13 13 12 12 12 12 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 6 24 25 6 24 25 9 28 29 9 28 29 14 31 32 14 31 32 6 9 6 9 12 15 12 15 1 4 1 4 11 16 11 16 1 3 1 3 7 26 27 7 26 27 7 26 27 3 9 3 9 3 9 8 30 8 30 7 30 7 30 7 30 17 18 17 18 17 18 4 16 4 16 19 34 19 34 20 35 20 35 21 36 21 36 22 37 22 37 20 38 20 38 19 39 19 39 23 40 23 40 23 41 23 41 16 39 16 39 22 42 22 42 21 42 21 63.9352 -58.0507 -176.1444 -166.7587 71.2555 -46.8382 -43.309 -164.6342 79.4324 -173.2536 65.4213 -50.5121 163.7065 43.8003 -72.6157 -67.1882 172.9056 56.4896 136.6034 -41.3917 -44.363 137.642 179.4439 -3.041 0.3048 177.8199 0.0266 -179.4933 179.2087 -0.3112 -0.0241 -178.8571 -179.4954 1.6717 -179.3211 0.205 0.1855 179.7116 -49.2628 -170.355 72.2147 74.0876 -47.0047 -164.4349 -168.5258 70.382 -47.0482 -159.8216 18.1591 -38.6689 139.3118 78.1488 -103.8705 178.8186 -3.0859 0.9224 179.0179 11.0169 -167.1545 131.8828 -46.2886 -113.074 68.7546 -38.976 143.3326 79.7949 -97.8965 -164.4577 17.8509 -0.1708 178.8057 -178.0258 0.9508 -177.9816 1.3668 -0.7393 178.6092 178.3527 -1.3186 -0.3334 179.9952 -177.4718 3.2474 0.2557 -179.0251 177.2209 -2.819 -0.5068 179.4533 -0.0409 -179.9857 -179.3924 0.6628 -0.4531 179.8221 179.2197 -0.505 0.1409 -179.9268 179.4026 -0.6652 0.3613 -179.952 -179.5987 0.088 0.6523 -179.6238 -179.4031 0.3208 -0.2904 179.9326 179.7774 0.0004 0.0413 179.8183 -179.6449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.22279999999984 AuxInfo=1/0/N:23,21,22,20,19,17,18,16,15,9,6,8,5,10,14,7,12,11,13,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:42O1NNNCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s6;s2;s7s8;s2;s3;s4s11;s1s3s4;s10;s11;s12;s14;s14;s15;s16s19;s17;s18;s21s22;s5;s5;s6;s6;s8;s8;s9;s10;s10;s4;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.099983 0.000000 2.391507 4.189911 0.000000 2.360403 6.363026 2.279071 0.000000 4.400469 1.467837 3.769441 5.799315 0.000000 2.898169 2.465848 2.448659 4.308846 1.536683 0.000000 2.992271 2.833957 1.365221 3.605782 2.530365 1.503583 0.000000 5.294796 1.473088 3.753507 6.014302 2.421332 2.920233 2.490147 0.000000 4.243377 2.493508 2.362385 4.594763 2.823269 2.481669 1.341704 1.504373 0.000000 6.486550 1.461348 5.619678 7.808732 2.415470 3.771997 4.255605 2.413929 3.770582 0.000000 3.493807 5.207831 1.407414 2.263961 4.902901 3.738949 2.468959 4.437858 2.951507 6.575932 0.000000 3.472782 6.410931 2.268630 1.392612 5.988570 4.649516 3.589848 5.760639 4.266762 7.820888 1.393597 0.000000 1.223888 5.088920 1.433853 1.422679 4.490914 2.970976 2.492699 4.944858 3.662110 6.530224 2.302690 2.292104 0.000000 7.386099 2.436569 6.408135 8.598425 3.747229 4.895613 5.083400 2.869998 4.313569 1.503475 7.255186 8.525932 7.373842 0.000000 4.822206 5.452062 2.534564 3.574602 5.345781 4.493965 3.108651 4.379705 3.028046 6.676920 1.381031 2.416145 3.661417 7.225932 0.000000 4.778727 7.629982 3.587768 2.497272 7.255943 5.976162 4.848466 6.836511 5.345284 9.007020 2.431386 1.377920 3.639037 9.650297 2.850079 0.000000 7.755085 3.260457 7.103505 9.165647 4.531727 5.548644 5.834421 3.896159 5.186415 2.500055 8.051595 9.234519 7.898948 1.388839 8.158721 10.403898 0.000000 8.140556 3.260202 6.799856 9.032964 4.577102 5.652202 5.532804 3.067797 4.498740 2.500069 7.411921 8.748677 7.935478 1.388836 7.123629 9.740812 2.415847 0.000000 5.833652 6.833652 3.740482 4.118916 6.727625 5.848942 4.486011 5.701202 4.393974 8.024227 2.375275 2.744483 4.617025 8.512439 1.399422 2.441618 9.455204 8.295026 0.000000 5.816512 7.797446 4.145848 3.706290 7.561453 6.472553 5.194202 6.792821 5.377040 9.081493 2.762262 2.364488 4.609020 9.628512 2.446240 1.396620 10.489254 9.520962 1.409901 0.000000 8.813697 4.484987 8.075896 10.099198 5.840309 6.766296 6.868289 4.834701 6.077123 3.782034 8.916683 10.096196 8.901599 2.405735 8.922380 11.195590 1.395041 2.789772 10.141740 11.202007 0.000000 9.154521 4.484597 7.809931 9.978735 5.875388 6.851274 6.613772 4.195666 5.501694 3.781857 8.343377 9.653604 8.933833 2.405552 7.986648 10.582014 2.789636 1.394862 9.069583 10.300712 2.415948 0.000000 9.461063 4.985480 8.395612 10.477356 6.410947 7.338798 7.212696 4.958366 6.214119 4.281300 9.049725 10.290247 9.377999 2.777825 8.844107 11.278658 2.416022 2.416064 9.964003 11.114092 1.394809 1.394924 0.000000 5.009696 2.122424 4.083235 6.124668 1.098556 2.172534 2.924035 2.678495 3.098868 2.716428 5.015589 6.152995 4.939069 4.114745 5.273466 7.328352 5.117676 4.722344 6.595998 7.504944 6.403977 6.092475 6.817179 0.000000 4.706600 2.117831 4.578940 6.417116 1.096973 2.147664 3.443894 3.379835 3.866516 2.633333 5.809617 6.784955 5.051348 4.020416 6.367154 8.093532 4.585278 5.063308 7.744192 8.504640 5.961971 6.336816 6.716370 1.766709 0.000000 2.818332 3.390511 2.654856 4.150708 2.149460 1.096741 2.150908 3.819048 3.276083 4.555557 3.839187 4.573235 2.926020 5.810151 4.674696 5.863176 6.514298 6.546601 5.937115 6.438297 7.775705 7.802585 8.347606 2.394572 2.529249 0.000000 2.489714 2.818502 2.838845 4.366852 2.147545 1.097143 2.131868 3.492933 3.099534 4.095241 4.236718 4.961461 2.945332 5.091272 5.159525 6.333651 5.475741 6.010184 6.488315 6.984305 6.665781 7.111166 7.397572 3.046084 2.361450 1.774150 0.000000 5.872207 2.112527 4.354953 6.526278 3.356168 3.788047 3.216385 1.095018 2.075611 2.762631 4.937481 6.230355 5.515938 2.613309 4.790234 7.242198 3.476626 2.600101 6.027217 7.136474 4.159389 3.460120 4.152426 3.728161 4.200880 4.770303 4.155967 0.000000 6.036722 2.138648 4.296387 6.563016 2.821009 3.521656 3.106983 1.097502 2.111216 2.611830 4.776406 6.153574 5.587958 3.119062 4.467685 7.123177 4.372398 2.984907 5.705129 6.912442 5.270009 4.190777 5.195640 2.636617 3.786514 4.221172 4.290062 1.783559 0.000000 4.776732 3.421761 2.671308 4.667402 3.898897 3.489404 2.139963 2.181268 1.082080 4.583549 2.778350 4.085755 4.006763 4.868277 2.517023 4.971394 5.719125 4.802883 3.751541 4.813869 6.416055 5.614486 6.369593 4.107850 4.942517 4.217816 4.028940 2.324719 2.607197 0.000000 6.661568 2.108211 6.165077 8.245342 2.641672 4.034656 4.831793 3.372124 4.589174 1.098144 7.253708 8.418556 6.894653 2.126406 7.503134 9.668254 2.614379 3.339112 8.877671 9.859580 3.983336 4.492260 4.747570 3.050579 2.381514 4.723652 4.178823 3.741621 3.643399 5.484866 0.000000 7.005546 2.127860 5.935106 8.161406 2.700228 4.149861 4.590293 2.711740 4.058293 1.098901 6.766494 8.058307 6.946475 2.144215 6.721495 9.179251 3.343152 2.651029 8.018897 9.145605 4.503107 4.015924 4.770023 2.537700 2.994417 4.760965 4.695789 3.220741 2.446208 4.838822 1.752265 0.000000 2.745728 7.252774 3.262302 1.012597 6.636641 5.115503 4.554863 6.981947 5.581622 8.698533 3.236229 2.139187 2.179225 9.500940 4.492146 2.842807 10.002829 9.985933 4.859530 4.199693 10.934802 10.919154 11.364575 6.991409 7.163866 4.875868 5.052424 7.478854 7.556873 5.653902 9.072339 9.081142 0.000000 5.318814 4.881065 2.928866 4.452885 4.920592 4.366618 3.014507 3.672167 2.545559 5.971797 2.189626 3.423547 4.263071 6.465226 1.080366 3.926834 7.493201 6.242443 2.123934 3.401352 8.234273 7.114765 8.064602 4.747670 5.995514 4.660137 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0.29559 0.52143 0.22995 0.51965 0.26020 0.51996 0.28638 0.48795 0.18392 0.51889 0.22263 0.51881 0.23974 0.52015 0.23485 0.52178 0.23457 0.51966 0.25064 0.51952 0.24954 0.52091 0.24881 0.52137 0.24825 0.52072 0.24690 1.1973 -2.3424 1.3421 2.9532 -114.1753 -133.4104 -134.1924 -2.2982 -1.7262 1.8625 13.0840 -6.1510 -6.9330 -2.2982 -1.7262 1.8625 174.7109 -47.2804 -12.3569 -24.3935 2.1092 -78.3561 -10.4845 6.1196 19.1072 -5.7684 -10323.9915 -1979.6203 -674.2083 139.9677 39.3729 -97.1950 9.5041 14.0723 -8.8635 -2012.9771 -1928.7556 -446.8592 -32.5646 47.6685 29.2354 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.22279999999984 AuxInfo=1/0/N:23,21,22,20,19,17,18,16,15,9,6,8,5,10,14,7,12,11,13,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:42O1NNNCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s6;s2;s7s8;s2;s3;s4s11;s1s3s4;s10;s11;s12;s14;s14;s15;s16s19;s17;s18;s21s22;s5;s5;s6;s6;s8;s8;s9;s10;s10;s4;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.117709 0.000000 2.419651 4.273044 0.000000 2.392406 6.409859 2.253107 0.000000 4.535428 1.480347 3.812693 5.834384 0.000000 3.028322 2.480956 2.521222 4.360651 1.541219 0.000000 2.999797 2.837552 1.438977 3.640508 2.511362 1.518325 0.000000 5.263134 1.478232 3.845584 6.059682 2.455491 2.975609 2.519254 0.000000 4.184299 2.490943 2.438135 4.625789 2.815963 2.516305 1.359566 1.510755 0.000000 6.522372 1.478139 5.733866 7.882473 2.478654 3.814653 4.295256 2.459370 3.808933 0.000000 3.554931 5.302854 1.419929 2.272400 4.891010 3.774869 2.560787 4.582307 3.109006 6.705204 0.000000 3.543557 6.527729 2.294786 1.404429 6.024692 4.720631 3.698007 5.910993 4.416374 7.970195 1.429425 0.000000 1.258149 5.139106 1.431587 1.412552 4.573913 3.066340 2.522987 4.971175 3.660735 6.605876 2.332531 2.329084 0.000000 7.293153 2.508301 6.591480 8.695934 3.823575 4.935797 5.188437 3.057717 4.474557 1.527503 7.546707 8.795993 7.423740 0.000000 4.908509 5.584313 2.582599 3.608846 5.297555 4.516991 3.233906 4.613730 3.297412 6.846856 1.406748 2.464038 3.717507 7.671157 0.000000 4.884154 7.768533 3.634663 2.563456 7.280915 6.048753 4.978663 7.025171 5.538498 9.179105 2.474715 1.404725 3.707829 9.994801 2.883610 0.000000 6.917490 2.959166 6.546241 8.473003 4.299548 5.064802 5.248803 3.461492 4.614825 2.558193 7.595040 8.720444 7.185455 1.418112 7.900865 9.963264 0.000000 8.658059 3.740212 7.781487 9.938324 5.000466 6.216174 6.382721 4.032804 5.519051 2.556446 8.614026 9.922728 8.712797 1.416180 8.562048 11.050292 2.441234 0.000000 5.937564 6.987114 3.799642 4.174453 6.682793 5.880005 4.627724 5.964044 4.678701 8.217526 2.418071 2.796386 4.687928 9.017413 1.417067 2.466240 9.252219 9.843907 0.000000 5.930689 7.948776 4.204292 3.778904 7.547710 6.524777 5.337028 7.026868 5.624419 9.269802 2.810968 2.413214 4.687274 10.074901 2.470989 1.417071 10.184150 10.995254 1.416985 0.000000 8.006351 4.338605 7.693144 9.534103 5.706130 6.405565 6.468949 4.632386 5.736955 3.857679 8.687414 9.777311 8.292085 2.457174 8.959396 10.982296 1.412040 2.820012 10.260049 11.184173 0.000000 9.555474 4.909140 8.773880 10.862792 6.255144 7.354302 7.424050 5.079115 6.492437 3.859786 9.596919 10.869153 9.651161 2.459882 9.553523 11.983248 2.824348 1.414357 10.802708 11.933594 2.444496 0.000000 9.270155 5.154093 8.738593 10.683429 6.554801 7.439330 7.465299 5.333179 6.590251 4.372066 9.633703 10.806576 9.467433 2.845322 9.737934 11.955431 2.452031 2.449789 10.998427 12.024674 1.415524 1.413636 0.000000 5.176381 2.162790 4.062971 6.113446 1.121072 2.186449 2.877467 2.733280 3.072857 2.867182 4.889324 6.095257 5.002701 4.323981 5.054193 7.232053 5.055256 5.292706 6.368162 7.331853 6.443231 6.634910 7.130454 0.000000 4.933788 2.108826 4.666020 6.510544 1.105488 2.175945 3.458849 3.397041 3.874832 2.622163 5.826642 6.856790 5.202672 3.971522 6.325303 8.145198 4.429797 5.144237 7.696714 8.499471 5.828262 6.391108 6.682793 1.793793 0.000000 3.048553 3.431679 2.667934 4.167740 2.181601 1.107260 2.160215 3.908136 3.324881 4.644626 3.768060 4.550057 3.030585 5.894529 4.550835 5.818149 6.112510 7.131519 5.806079 6.342361 7.472711 8.331130 8.483651 2.437713 2.582076 0.000000 2.563850 2.844958 2.939198 4.432972 2.188666 1.103958 2.156662 3.530378 3.128239 4.115281 4.333386 5.075308 3.034540 5.043079 5.270868 6.464914 4.896437 6.416041 6.611303 7.116165 6.171242 7.438988 7.338481 3.096776 2.443005 1.773407 0.000000 5.782461 2.109440 4.505140 6.612451 3.385583 3.845167 3.288291 1.107113 2.148131 2.742279 5.206426 6.480953 5.546510 2.736918 5.224768 7.565859 2.889795 3.613243 6.513221 7.558980 3.843192 4.419209 4.519245 3.787695 4.199980 4.858758 4.182828 0.000000 6.122023 2.158878 4.428325 6.668459 2.904236 3.652104 3.194120 1.125764 2.156076 2.677193 4.917847 6.323963 5.693948 3.365171 4.642220 7.308865 4.112798 4.015211 5.901717 7.106867 5.216934 5.145678 5.663817 2.745331 3.837588 4.404306 4.397032 1.780188 0.000000 4.650378 3.471606 2.681886 4.634669 3.902101 3.519340 2.138987 2.227753 1.095954 4.675053 2.909808 4.192814 3.934472 5.138945 2.847345 5.142088 5.210344 6.048186 4.098715 5.080194 6.163487 6.892574 6.947157 4.057996 4.968528 4.233016 4.075625 2.497541 2.632157 0.000000 6.652800 2.090326 6.187028 8.231658 2.577061 3.956373 4.781470 3.387183 4.569988 1.108754 7.269131 8.457683 6.899131 2.158855 7.537559 9.718548 2.989210 3.119502 8.925537 9.909961 4.263350 4.357598 4.822524 3.047636 2.232533 4.660591 4.115755 3.749319 3.662895 5.532883 0.000000 7.201130 2.166927 6.115622 8.329219 2.884604 4.325140 4.703208 2.734170 4.112388 1.121470 6.917326 8.255058 7.135710 2.167967 6.851250 9.373048 3.454244 2.638135 8.157589 9.310688 4.617862 4.046727 4.858906 2.829643 3.123195 5.017794 4.845849 3.131890 2.465266 4.895003 1.786892 0.000000 2.703957 7.259826 3.224345 1.017141 6.650607 5.134667 4.560813 6.991377 5.581989 8.729296 3.262896 2.175290 2.126842 9.522005 4.553616 2.962961 9.216661 10.799825 4.958474 4.328724 10.245155 11.695421 11.446309 6.981938 7.236402 4.879620 5.061463 7.511204 7.645423 5.597615 9.015616 9.228772 0.000000 5.347583 4.954073 2.928110 4.455442 4.793937 4.318350 3.068959 3.881339 2.788452 6.093296 2.184413 3.462320 4.271040 6.910124 1.092873 3.976387 7.277449 7.699209 2.188953 3.462102 8.338217 8.714625 9.007933 4.443402 5.865110 4.480706 5.184247 4.516536 3.723276 2.361269 6.852607 5.985064 5.445480 0.000000 5.303951 8.705822 4.478432 2.912664 8.175097 6.861799 5.881405 8.023998 6.524359 10.139716 3.472319 2.185443 4.252645 10.948496 3.978401 1.094811 10.847109 12.042771 3.461404 2.191945 11.846986 12.956716 12.869485 8.172999 8.982543 6.570947 7.174715 8.544165 8.359802 6.146884 10.634786 10.380052 2.933042 5.071145 0.000000 5.929347 2.642586 5.805489 7.611967 3.824003 4.331334 4.579565 3.281629 4.162470 2.738981 6.954822 7.984031 6.296163 2.166095 7.431482 9.276126 1.096010 3.427007 8.802488 9.625046 2.189154 3.920186 3.451583 4.742276 3.944465 5.388662 3.998893 2.862494 4.161063 4.832583 3.041646 3.790369 8.301927 6.931399 10.106943 0.000000 9.138024 4.051692 8.085323 10.301571 5.136562 6.482855 6.678521 4.304434 5.812607 2.757032 8.830599 10.190566 9.110245 2.177828 8.651981 11.267195 3.436573 1.097698 9.893917 11.113408 3.917691 2.178802 3.442620 5.203214 5.279980 7.296763 6.832980 4.082577 4.010555 6.348049 3.282576 2.382817 11.201441 7.716678 12.292534 4.331507 0.000000 6.962497 7.464397 4.728741 5.267682 7.236433 6.616581 5.368779 6.345576 5.218030 8.579332 3.411257 3.891412 5.724758 9.349148 2.171951 3.451649 9.690090 10.043644 1.095118 2.176413 10.660440 10.988817 11.279461 6.804709 8.274824 6.570230 7.425656 6.860005 6.103988 4.570112 9.347005 8.392099 6.050776 2.510641 4.358386 9.348196 10.006818 0.000000 6.951225 9.001797 5.297628 4.711013 8.606441 7.607985 6.424849 8.037185 6.662905 10.297634 3.905839 3.408693 5.722975 11.089690 3.455838 2.174594 11.215986 11.964702 2.177820 1.095001 12.187529 12.886068 12.993626 8.342396 9.560505 7.393598 8.206865 8.542901 8.055642 6.062279 10.956982 10.292788 5.127402 4.357762 2.517877 10.680769 12.053673 2.498749 0.000000 8.005646 4.995782 7.928551 9.593091 6.304118 6.796454 6.819259 5.265592 6.172349 4.732465 8.953316 9.933083 8.377409 3.447721 9.336689 11.144443 2.175810 3.916182 10.616189 11.440466 1.096181 3.438693 2.180286 7.141792 6.413863 7.874091 6.412564 4.437468 5.981397 6.539302 5.072755 5.583761 10.227751 8.815675 11.945416 2.522537 5.013856 11.081118 12.441344 0.000000 10.603336 5.858111 9.719230 11.839226 7.168729 8.329008 8.370206 5.950899 7.381863 4.733801 10.472815 11.776846 10.653706 3.449961 10.328352 12.845563 3.920431 2.178848 11.530904 12.713013 3.439701 1.096098 2.179772 7.445037 7.303648 9.278286 8.472015 5.303893 5.867928 7.723412 5.211945 4.728469 12.693944 9.438010 13.840842 5.016224 2.505800 11.634545 13.632841 4.347138 0.000000 10.141961 6.220220 9.662030 11.544775 7.628950 8.461221 8.434631 6.333635 7.534227 5.467937 10.532461 11.673680 10.355688 3.941274 10.630231 12.799241 3.445472 3.444114 11.855528 12.864801 2.183455 2.181446 1.095953 8.218522 7.752650 9.519788 8.313499 5.451857 6.662763 7.810046 5.893965 5.934073 12.282863 9.915748 13.695154 4.360171 4.348854 12.119423 13.813366 2.514405 2.513934 0.000000 0.6227825 0.1042061 0.0985568 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= 259 259 259 259 259 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 12888 LenP2D= 40558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.38D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 256 256 256 256 256 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -973.163918113005 -973.088636686190 0.075281426815 -973.446891136960 -0.358254450770 -973.485697821696 -0.038806684736 -973.581451007291 -0.095753185595 -973.589474958879 -0.008023951588 -973.590619227718 -0.001144268840 -973.590729706477 -0.000110478759 -973.590738818536 -0.000009112059 -973.590732971071 0.000005847465 -973.590738407693 -0.000005436622 -973.590737239250 0.000001168443 -973.590738712028 -0.000001472778 -973.590738741310 -0.000000029283 -973.590738742241 -0.000000000931 -973.590738742431 -0.000000000190 -973.590738742469 -0.000000000038 -973.590738742 17 9.702040921499e+02 -5.846719249512e+03 2.112443103271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 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. 4.71060185e-01 -9.21553861e-01 5.28034426e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016013548 0.043252765 -0.010643838 0.005362495 0.001999278 -0.002925656 0.052216736 0.002735553 -0.011640155 -0.015371374 -0.005473041 0.006492524 0.009225664 0.000466829 -0.008027292 -0.009532633 0.005557860 0.002185642 -0.030759475 0.012025147 0.008971276 0.012973127 0.005906459 -0.014158011 -0.019291545 -0.004480672 0.000191108 -0.009818882 0.004569090 -0.004529146 -0.019182394 0.004049831 -0.000291288 0.016159600 0.012879306 -0.010157456 0.019044160 -0.022731190 0.003398805 0.010019844 0.013935742 0.017565350 0.000104257 -0.017737911 0.011196094 0.012096457 -0.006402999 -0.000959057 -0.005799509 0.006814186 -0.009783409 -0.005191374 -0.013976761 0.003498665 0.010131199 -0.006521698 0.001263181 0.002128798 -0.014019562 0.002959496 -0.005845580 0.005582557 -0.009739115 -0.001459008 -0.012514357 0.001980804 -0.007817444 -0.007750894 -0.007688157 0.002368403 -0.004638599 0.013824912 -0.005032337 0.003664239 -0.000653632 0.005868769 0.003904173 0.001292736 0.002788740 0.003861647 -0.002412864 -0.008873203 -0.002994138 -0.000109212 -0.006378439 -0.008510658 0.013022074 0.005046300 -0.004664005 -0.002242882 0.002354716 0.006922264 -0.001176483 0.001123899 -0.006787552 0.013277826 -0.002074911 0.007043256 -0.001766053 -0.008003286 0.002297458 0.000076782 0.006710971 0.002482200 -0.002430058 0.002543734 0.006319989 0.000656012 0.004056156 -0.000421455 0.005706759 -0.001060312 -0.004889337 0.001805215 0.004143613 -0.003861213 -0.000267032 -0.003754845 0.002679428 -0.004990607 -0.000876278 -0.006768000 0.001064889 -0.004331264 -0.003805216 -0.003838748 0.052216736 0.010415313 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -973.616855060473 -973.616887903542 -0.000032843069 -973.617089270815 -0.000201367273 -973.617091426967 -0.000002156151 -973.617091634232 -0.000000207265 -973.617094619536 -0.000002985304 -973.617094757816 -0.000000138280 -973.617094765136 -0.000000007320 -973.617094765460 -0.000000000325 -973.617094765567 -0.000000000107 -973.617094765555 0.000000000012 -973.617094766 11 9.687110531309e+02 -5.777820142726e+03 2.078924720592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.737993 -14.056972 -14.049342 -13.992557 -10.029698 -9.958749 -9.955835 -9.949302 -9.926618 -9.926109 -9.922760 -9.918001 -9.915193 -9.910853 -9.910302 -9.909894 -9.905360 -9.903642 -9.902243 -9.901869 -9.901751 -9.897044 -9.895981 -0.976411 -0.910734 -0.855312 -0.845584 -0.776762 -0.771987 -0.733594 -0.690966 -0.689751 -0.682655 -0.673420 -0.668765 -0.634276 -0.595079 -0.583551 -0.568922 -0.559932 -0.545567 -0.538620 -0.518489 -0.499500 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22.683279 22.688849 22.725038 22.768732 22.781435 31.487605 31.542164 31.547413 41.558352 29.117589 22.044569 22.044093 22.048863 15.958150 15.954134 15.954036 15.957402 15.957432 15.957247 15.958161 15.955468 15.954990 15.956549 15.955264 15.956390 15.954474 15.955961 15.956052 15.955033 15.956101 15.955722 15.954509 2.131881 2.321128 1.838260 1.871172 1.582515 1.491047 1.606302 1.604277 1.509669 1.657821 1.762199 1.611881 1.582345 1.578525 1.483799 1.625898 1.735842 1.496805 1.488158 1.443999 1.275193 1.587482 1.568028 1.117536 1.071408 1.253180 1.201724 1.411662 1.297840 1.347209 1.246083 1.353778 1.236806 1.243588 1.294820 1.211472 1.829131 1.531821 1.379394 1.283334 1.367066 1.249277 1.296732 1.368862 1.374178 1.165982 1.397215 1.380190 1.465890 1.450451 1.502375 1.424882 1.196419 2.048893 1.197478 1.496484 1.727958 1.661993 1.534042 1.524209 1.390480 1.420317 1.639088 2.190376 1.524160 1.359755 1.305169 1.361747 1.295355 1.382162 1.681558 1.530038 1.230516 1.477272 1.230440 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2.800619 2.942892 2.914082 2.930001 2.972283 2.818164 2.932580 2.988104 2.949272 2.871109 2.850587 2.964257 2.835240 2.637934 2.796362 2.730545 2.640437 2.696549 2.647567 2.606597 2.735992 2.748262 2.659322 2.746644 2.685358 2.888781 2.851342 2.736371 2.936375 3.612080 3.033111 3.074075 2.913268 4.221122 3.775173 5.147938 57.407783 57.407369 57.401350 57.400549 57.408201 57.409038 57.405249 57.398963 57.403281 57.410239 57.404326 57.396682 57.387138 57.395669 57.386761 57.396489 57.393973 57.382748 57.381327 80.071163 80.073389 80.073440 105.844770 9.687110531309D+02 PT6768.700S 2017-06-29T08:17:23.000+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 42 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.214762 -0.042046 -0.294137 -0.462070 -0.402615 -0.481046 0.376160 -0.398886 -0.454284 -0.538831 0.263717 0.247046 0.143324 0.487935 -0.289226 -0.372663 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6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85920 0.97231 0.85468 1.22174 1.05461 1.10841 0.38506 0.27587 0.38424 1.15937 0.83091 0.82805 0.75189 0.89888 0.96811 1.15299 0.07656 0.09518 0.33842 1.15914 0.83103 0.81629 0.76117 0.98436 1.00168 1.11246 0.15691 0.16191 0.35725 1.15909 0.83115 0.82071 0.74477 0.98731 1.01692 1.12974 0.18224 0.18322 0.39365 1.17433 0.81419 0.72908 0.64382 0.86359 0.89025 0.87589 0.08720 0.16565 0.14621 1.17423 0.81413 0.72450 0.64552 0.89004 0.88932 0.91091 0.10475 0.15469 0.16917 1.17440 0.81415 0.75959 0.30828 0.79176 0.94191 0.82311 -0.05133 -0.09744 0.12884 1.17429 0.81418 0.72963 0.66789 0.88689 0.82976 0.93431 0.07888 0.08207 0.19181 1.17434 0.81408 0.74322 0.56444 0.88443 0.92643 0.80464 0.09338 0.15153 0.24458 1.17431 0.81412 0.72957 0.67603 0.80758 0.94725 0.88928 0.05470 0.23327 0.15762 1.17430 0.81401 0.76067 0.33415 0.83958 0.89006 0.87369 -0.05039 -0.00284 0.12967 1.17430 0.81402 0.76033 0.32266 0.94981 0.81834 0.83622 -0.05118 -0.00893 0.14371 1.17443 0.81431 0.78490 0.14586 0.83583 0.85575 0.81443 0.15578 0.10546 0.16850 1.17442 0.81397 0.75659 0.39948 0.85953 0.81433 0.90330 -0.03015 0.05034 -0.19181 1.17433 0.81411 0.74925 0.52077 0.93652 0.87340 0.82188 0.12963 0.08609 0.21044 1.17433 0.81417 0.74637 0.52517 0.90891 0.88808 0.83481 0.12824 0.09909 0.22129 1.17439 0.81402 0.75137 0.56156 0.88546 0.82131 0.90603 0.17163 0.23469 0.05816 1.17439 0.81406 0.75090 0.55529 0.86782 0.82019 0.92409 0.13098 0.19444 0.21865 1.17440 0.81417 0.75191 0.53437 0.89236 0.89870 0.81638 -0.02171 0.16709 0.21322 1.17440 0.81420 0.75375 0.52291 0.92065 0.87909 0.80581 0.10033 0.07354 0.17104 1.17442 0.81414 0.75485 0.52674 0.86125 0.81126 0.93009 0.04430 0.15212 0.16211 1.17442 0.81415 0.75533 0.51945 0.87403 0.82131 0.90697 0.16227 0.21364 -0.01989 1.17442 0.81417 0.75497 0.53464 0.87390 0.81553 0.91243 0.14664 0.16307 0.05553 0.51146 0.30285 0.51624 0.26560 0.50966 0.27831 0.50630 0.21528 0.51133 0.23297 0.50645 0.30477 0.51377 0.24206 0.51259 0.26399 0.51143 0.30087 0.48685 0.18341 0.51397 0.23083 0.51372 0.25171 0.51161 0.21778 0.51644 0.25256 0.51548 0.25949 0.51543 0.25783 0.51620 0.25778 0.51638 0.25972 0.51606 0.25705 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 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.248631 -0.100361 -0.342198 -0.448805 -0.390208 -0.477260 0.406734 -0.389698 -0.401071 -0.483722 0.237095 0.240726 0.144757 0.450000 -0.316422 -0.340444 -0.378616 -0.450808 -0.240876 -0.215715 -0.231277 -0.221687 -0.245297 0.185693 0.218161 0.212025 0.278422 0.255709 0.188777 0.244170 0.223420 0.187701 0.329742 0.255198 0.234573 0.270612 0.230995 0.225028 0.226742 0.226019 0.223903 0.226894 0.00000 5.36297811e-01 -9.18402373e-01 7.04188198e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3631 -2.3343 1.7899 3.2421 -113.5385 -138.0557 -130.9663 2.0977 -5.4542 1.3699 13.9817 -10.5355 -3.4462 2.0977 -5.4542 1.3699 149.2543 -32.0225 -5.4999 9.3128 -26.8280 -52.0932 -19.3446 -0.0637 29.2795 -11.0203 -11201.6085 -1586.3667 -914.6905 367.7340 -140.0519 -133.9293 103.0413 79.9340 77.9754 -2195.0930 -2076.8727 -416.4088 -79.0129 47.4018 18.8560 0 -973.6170948 5.254E-9 2.617E-5 10.3950384,-7.8329033,-2.5621351,1.5596144,-4.0550889,1.018464 C01 [X(C19H19N3O1)] 0.5362978 -0.9184024 0.7041882 @ 0.000025100 -0.000004628 0.000026031 0.000035346 0.000023560 -0.000034058 0.000009649 0.000055741 0.000124043 0.000040084 0.000020622 -0.000001318 -0.000010300 0.000003759 0.000044203 0.000052560 0.000014385 -0.000009207 0.000049481 0.000001661 -0.000057792 -0.000031864 -0.000030508 0.000041376 0.000002992 -0.000019768 0.000004407 -0.000043997 -0.000002963 0.000035601 0.000004326 -0.000047688 -0.000076651 -0.000026328 -0.000028394 0.000004588 -0.000093424 0.000005503 -0.000057244 -0.000007732 -0.000076535 -0.000016763 -0.000002574 0.000034977 -0.000002661 0.000002529 0.000026894 0.000018190 0.000015891 0.000057358 0.000020337 0.000008721 0.000012742 0.000020769 -0.000014350 -0.000010119 0.000019144 0.000022780 -0.000003185 -0.000008838 -0.000015795 -0.000010524 -0.000013363 -0.000008430 0.000000018 -0.000000766 -0.000001847 -0.000007921 0.000003100 -0.000000531 0.000007767 -0.000013634 0.000000442 0.000005239 -0.000005122 -0.000007577 -0.000002226 -0.000018099 -0.000035446 0.000001865 0.000004281 -0.000003814 0.000006860 -0.000020754 0.000008955 0.000013822 -0.000019752 0.000003247 -0.000006097 0.000008719 0.000002372 0.000017953 0.000009470 0.000000971 0.000016693 -0.000015138 -0.000001384 -0.000005347 -0.000005298 0.000002109 -0.000013276 0.000008644 0.000004492 -0.000003859 -0.000007421 0.000015892 -0.000035297 -0.000003548 0.000004382 -0.000005115 -0.000004024 0.000002030 0.000001090 0.000000929 0.000002232 0.000001441 0.000000307 -0.000002643 0.000000943 -0.000001126 -0.000003729 -0.000008004 -0.000002597 -0.000004818 -0.000009437 0.000001033 286.22279999999984 AuxInfo=1/0/N:23,21,22,20,19,17,18,16,15,9,6,8,5,10,14,7,12,11,13,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:42O1NNNCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s6;s2;s7s8;s2;s3;s4s11;s1s3s4;s10;s11;s12;s14;s14;s15;s16s19;s17;s18;s21s22;s5;s5;s6;s6;s8;s8;s9;s10;s10;s4;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000096482 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.22279999999984 0 1 AuxInfo=1/0/N:23,21,22,20,19,17,18,16,15,9,6,8,5,10,14,7,12,11,13,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:42O1NNNCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s6;s2;s7s8;s2;s3;s4s11;s1s3s4;s10;s11;s12;s14;s14;s15;s16s19;s17;s18;s21s22;s5;s5;s6;s6;s8;s8;s9;s10;s10;s4;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11655.inp" -scrdir="/scratch/" chk=000096482-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 000096482 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000207 0.000059 0.027485 0.010484 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.964043e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1756.5672839837 268 628 268 81 81 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 42 42 42 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 0 286.22279999999984 AuxInfo=1/0/N:23,21,22,20,19,17,18,16,15,9,6,8,5,10,14,7,12,11,13,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:42O1NNNCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s6;s2;s7s8;s2;s3;s4s11;s1s3s4;s10;s11;s12;s14;s14;s15;s16s19;s17;s18;s21s22;s5;s5;s6;s6;s8;s8;s9;s10;s10;s4;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.117708 0.000000 2.419650 4.273044 0.000000 2.392406 6.409859 2.253107 0.000000 4.535428 1.480347 3.812693 5.834383 0.000000 3.028321 2.480956 2.521222 4.360651 1.541219 0.000000 2.999796 2.837552 1.438977 3.640507 2.511362 1.518325 0.000000 5.263133 1.478232 3.845584 6.059682 2.455491 2.975609 2.519254 0.000000 4.184299 2.490943 2.438135 4.625788 2.815963 2.516305 1.359566 1.510756 0.000000 6.522372 1.478139 5.733866 7.882473 2.478654 3.814652 4.295256 2.459369 3.808933 0.000000 3.554931 5.302854 1.419929 2.272400 4.891010 3.774869 2.560786 4.582307 3.109006 6.705203 0.000000 3.543556 6.527729 2.294786 1.404429 6.024691 4.720631 3.698007 5.910993 4.416373 7.970195 1.429425 0.000000 1.258149 5.139106 1.431586 1.412553 4.573912 3.066340 2.522987 4.971174 3.660735 6.605875 2.332531 2.329084 0.000000 7.293153 2.508301 6.591481 8.695935 3.823575 4.935797 5.188437 3.057717 4.474557 1.527503 7.546707 8.795993 7.423740 0.000000 4.908509 5.584313 2.582599 3.608846 5.297556 4.516992 3.233906 4.613731 3.297413 6.846857 1.406748 2.464038 3.717507 7.671158 0.000000 4.884154 7.768534 3.634663 2.563457 7.280915 6.048753 4.978663 7.025171 5.538498 9.179105 2.474715 1.404725 3.707830 9.994802 2.883610 0.000000 6.917490 2.959166 6.546241 8.473003 4.299549 5.064802 5.248803 3.461492 4.614826 2.558193 7.595040 8.720444 7.185454 1.418112 7.900866 9.963264 0.000000 8.658059 3.740212 7.781486 9.938323 5.000466 6.216173 6.382721 4.032803 5.519051 2.556445 8.614026 9.922727 8.712796 1.416180 8.562048 11.050291 2.441235 0.000000 5.937564 6.987114 3.799642 4.174453 6.682793 5.880005 4.627725 5.964045 4.678701 8.217526 2.418072 2.796387 4.687928 9.017414 1.417067 2.466240 9.252219 9.843907 0.000000 5.930688 7.948777 4.204292 3.778903 7.547710 6.524777 5.337028 7.026868 5.624419 9.269802 2.810968 2.413214 4.687274 10.074901 2.470989 1.417071 10.184150 10.995253 1.416985 0.000000 8.006351 4.338606 7.693145 9.534103 5.706130 6.405565 6.468949 4.632387 5.736955 3.857680 8.687415 9.777311 8.292085 2.457175 8.959397 10.982296 1.412041 2.820012 10.260050 11.184174 0.000000 9.555474 4.909140 8.773881 10.862793 6.255144 7.354302 7.424050 5.079115 6.492437 3.859786 9.596919 10.869153 9.651161 2.459882 9.553524 11.983248 2.824348 1.414358 10.802709 11.933594 2.444495 0.000000 9.270155 5.154093 8.738593 10.683428 6.554801 7.439329 7.465298 5.333179 6.590251 4.372066 9.633703 10.806575 9.467433 2.845322 9.737935 11.955431 2.452031 2.449790 10.998427 12.024674 1.415524 1.413636 0.000000 5.176381 2.162789 4.062971 6.113446 1.121072 2.186449 2.877467 2.733280 3.072857 2.867181 4.889324 6.095257 5.002700 4.323981 5.054193 7.232053 5.055256 5.292705 6.368163 7.331853 6.443231 6.634910 7.130454 0.000000 4.933788 2.108826 4.666020 6.510544 1.105488 2.175945 3.458849 3.397041 3.874832 2.622163 5.826642 6.856789 5.202671 3.971522 6.325304 8.145198 4.429796 5.144237 7.696715 8.499471 5.828262 6.391108 6.682793 1.793793 0.000000 3.048553 3.431679 2.667934 4.167740 2.181601 1.107260 2.160216 3.908136 3.324881 4.644626 3.768060 4.550057 3.030584 5.894529 4.550835 5.818149 6.112510 7.131519 5.806079 6.342361 7.472711 8.331130 8.483650 2.437713 2.582076 0.000000 2.563850 2.844958 2.939198 4.432972 2.188666 1.103958 2.156662 3.530378 3.128239 4.115281 4.333386 5.075308 3.034539 5.043079 5.270868 6.464913 4.896438 6.416041 6.611303 7.116165 6.171243 7.438989 7.338481 3.096776 2.443005 1.773407 0.000000 5.782460 2.109441 4.505140 6.612450 3.385583 3.845167 3.288291 1.107113 2.148130 2.742280 5.206426 6.480953 5.546509 2.736919 5.224768 7.565859 2.889796 3.613243 6.513221 7.558979 3.843193 4.419210 4.519245 3.787696 4.199980 4.858758 4.182828 0.000000 6.122022 2.158878 4.428324 6.668459 2.904235 3.652103 3.194120 1.125764 2.156075 2.677194 4.917847 6.323962 5.693947 3.365172 4.642220 7.308864 4.112799 4.015210 5.901717 7.106866 5.216935 5.145679 5.663817 2.745330 3.837587 4.404305 4.397032 1.780188 0.000000 4.650378 3.471607 2.681886 4.634669 3.902101 3.519340 2.138987 2.227754 1.095954 4.675053 2.909808 4.192813 3.934471 5.138946 2.847345 5.142088 5.210344 6.048185 4.098715 5.080194 6.163487 6.892574 6.947157 4.057997 4.968528 4.233016 4.075625 2.497541 2.632157 0.000000 6.652801 2.090326 6.187028 8.231658 2.577061 3.956373 4.781471 3.387183 4.569989 1.108754 7.269131 8.457683 6.899131 2.158854 7.537559 9.718549 2.989210 3.119502 8.925537 9.909961 4.263350 4.357598 4.822524 3.047636 2.232533 4.660591 4.115756 3.749319 3.662895 5.532883 0.000000 7.201130 2.166926 6.115622 8.329218 2.884604 4.325140 4.703208 2.734170 4.112388 1.121470 6.917325 8.255058 7.135709 2.167967 6.851250 9.373047 3.454245 2.638135 8.157588 9.310688 4.617862 4.046727 4.858906 2.829642 3.123195 5.017794 4.845849 3.131891 2.465266 4.895003 1.786893 0.000000 2.703957 7.259826 3.224346 1.017141 6.650607 5.134667 4.560813 6.991377 5.581989 8.729296 3.262896 2.175291 2.126843 9.522005 4.553616 2.962962 9.216661 10.799825 4.958475 4.328724 10.245156 11.695422 11.446309 6.981939 7.236403 4.879621 5.061462 7.511204 7.645423 5.597616 9.015616 9.228772 0.000000 5.347583 4.954073 2.928110 4.455442 4.793937 4.318350 3.068960 3.881339 2.788452 6.093296 2.184413 3.462320 4.271040 6.910125 1.092873 3.976387 7.277449 7.699209 2.188953 3.462102 8.338217 8.714625 9.007933 4.443403 5.865110 4.480706 5.184247 4.516536 3.723276 2.361269 6.852608 5.985064 5.445481 0.000000 5.303951 8.705822 4.478432 2.912664 8.175097 6.861800 5.881405 8.023998 6.524359 10.139716 3.472319 2.185443 4.252645 10.948496 3.978401 1.094811 10.847110 12.042770 3.461405 2.191945 11.846987 12.956717 12.869485 8.172999 8.982543 6.570947 7.174715 8.544165 8.359802 6.146884 10.634786 10.380051 2.933042 5.071145 0.000000 5.929348 2.642587 5.805490 7.611967 3.824003 4.331335 4.579565 3.281629 4.162470 2.738982 6.954822 7.984031 6.296163 2.166095 7.431483 9.276126 1.096010 3.427007 8.802489 9.625046 2.189154 3.920186 3.451583 4.742276 3.944465 5.388662 3.998894 2.862494 4.161063 4.832583 3.041646 3.790369 8.301927 6.931400 10.106944 0.000000 9.138024 4.051691 8.085323 10.301571 5.136562 6.482855 6.678521 4.304434 5.812607 2.757031 8.830598 10.190566 9.110244 2.177827 8.651981 11.267195 3.436572 1.097697 9.893916 11.113408 3.917690 2.178802 3.442620 5.203214 5.279980 7.296763 6.832980 4.082577 4.010555 6.348049 3.282575 2.382818 11.201440 7.716678 12.292534 4.331506 0.000000 6.962497 7.464398 4.728742 5.267682 7.236433 6.616582 5.368780 6.345577 5.218031 8.579333 3.411257 3.891413 5.724758 9.349149 2.171951 3.451650 9.690091 10.043644 1.095118 2.176413 10.660441 10.988818 11.279462 6.804710 8.274825 6.570230 7.425656 6.860005 6.103988 4.570112 9.347006 8.392099 6.050776 2.510642 4.358386 9.348196 10.006818 0.000000 6.951224 9.001798 5.297628 4.711012 8.606440 7.607985 6.424849 8.037185 6.662905 10.297634 3.905839 3.408693 5.722975 11.089690 3.455838 2.174593 11.215986 11.964702 2.177820 1.095001 12.187529 12.886069 12.993626 8.342396 9.560505 7.393598 8.206865 8.542901 8.055642 6.062279 10.956982 10.292788 5.127401 4.357762 2.517877 10.680769 12.053673 2.498749 0.000000 8.005646 4.995782 7.928551 9.593091 6.304119 6.796454 6.819258 5.265592 6.172350 4.732465 8.953316 9.933083 8.377409 3.447721 9.336690 11.144443 2.175810 3.916182 10.616189 11.440466 1.096181 3.438693 2.180286 7.141792 6.413863 7.874091 6.412565 4.437468 5.981398 6.539302 5.072755 5.583761 10.227751 8.815675 11.945416 2.522537 5.013856 11.081119 12.441344 0.000000 10.603336 5.858111 9.719230 11.839226 7.168729 8.329008 8.370206 5.950899 7.381863 4.733801 10.472815 11.776846 10.653706 3.449961 10.328352 12.845563 3.920431 2.178848 11.530904 12.713013 3.439701 1.096098 2.179773 7.445037 7.303648 9.278285 8.472015 5.303894 5.867929 7.723412 5.211945 4.728469 12.693944 9.438010 13.840842 5.016224 2.505799 11.634546 13.632841 4.347138 0.000000 10.141961 6.220220 9.662030 11.544775 7.628950 8.461220 8.434630 6.333635 7.534227 5.467937 10.532461 11.673679 10.355687 3.941274 10.630231 12.799241 3.445472 3.444114 11.855528 12.864801 2.183454 2.181446 1.095953 8.218521 7.752650 9.519788 8.313499 5.451857 6.662763 7.810046 5.893965 5.934074 12.282863 9.915748 13.695154 4.360171 4.348854 12.119424 13.813366 2.514405 2.513935 0.000000 C19H19N3O 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 0 286.22279999999984 AuxInfo=1/0/N:23,21,22,20,19,17,18,16,15,9,6,8,5,10,14,7,12,11,13,4,2,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:42O1NNNCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s3s6;s2;s7s8;s2;s3;s4s11;s1s3s4;s10;s11;s12;s14;s14;s15;s16s19;s17;s18;s21s22;s5;s5;s6;s6;s8;s8;s9;s10;s10;s4;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6227825 0.1042061 0.0985568 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= 15576 NPrTT= 79941 LenC2= 12888 LenP2D= 40558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 6.38D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 256 256 256 256 256 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -973.216193595109 -973.067223538792 0.148970056317 -973.479215268157 -0.411991729365 -973.531220627061 -0.052005358904 -973.601361668521 -0.070141041460 -973.615836243815 -0.014474575294 -973.616903144794 -0.001066900980 -973.617000475320 -0.000097330526 -973.617014780966 -0.000014305646 -973.617071685834 -0.000056904868 -973.617077091981 -0.000005406147 -973.617075166432 0.000001925549 -973.617077517703 -0.000002351271 -973.617077600253 -0.000000082550 -973.617077603187 -0.000000002934 -973.617077603322 -0.000000000135 -973.617077603349 -0.000000000027 -973.617077603356 -0.000000000007 -973.617077603 18 9.687112128085e+02 -5.777820422547e+03 2.078924848152e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237766 IEndB= 237766 NGot= 402653184 MDV= 402504151 LenX= 402504151 LenY= 402431886 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652492 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= 710000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 5.13D+02 1.24D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.32D+02 1.96D+00. 126 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 7.90D-01 9.19D-02. 126 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 3.42D-04 1.17D-03. 85 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 6.77D-08 2.08D-05. 12 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 8.14D-12 2.03D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 3.72D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 604 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.764 4.219 219.739 2.276 -14.501 158.951 466.822 22.743 485.514 3.964 -50.651 291.736 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5729.900S 2017-06-29T08:41:29.000+02:00 -18.73799 -14.05698 -14.04935 -13.99251 -10.02970 -9.95875 -9.95583 -9.94931 -9.92661 -9.92610 -9.92276 -9.91800 -9.91519 -9.91085 -9.91031 -9.90989 -9.90536 -9.90365 -9.90225 -9.90188 -9.90176 -9.89705 -9.89599 -0.97641 -0.91074 -0.85531 -0.84558 -0.77675 -0.77200 -0.73360 -0.69097 -0.68975 -0.68265 -0.67342 -0.66876 -0.63428 -0.59508 -0.58355 -0.56892 -0.55993 -0.54557 -0.53862 -0.51849 -0.49949 -0.47977 -0.47208 -0.46118 -0.45271 -0.42912 -0.42249 -0.41458 -0.41271 -0.40958 -0.40146 -0.40040 -0.39656 -0.38468 -0.37461 -0.36662 -0.36222 -0.36021 -0.35629 -0.34264 -0.33757 -0.33311 -0.33054 -0.32235 -0.31771 -0.31307 -0.30319 -0.29423 -0.29047 -0.28784 -0.27035 -0.23438 -0.22206 -0.22076 -0.21598 -0.20509 -0.18310 -0.16744 -0.04614 -0.03812 -0.03516 -0.03322 -0.02042 0.02049 0.05301 0.07810 0.08619 0.08972 0.09685 0.10138 0.10325 0.10622 0.11659 0.12072 0.12282 0.12992 0.13360 0.13534 0.13600 0.14251 0.14511 0.15386 0.15886 0.16364 0.16491 0.16791 0.17312 0.17518 0.17685 0.18194 0.19303 0.19702 0.20600 0.20746 0.21866 0.22066 0.22356 0.23744 0.24423 0.24562 0.25049 0.25898 0.26661 0.27263 0.27799 0.28260 0.28443 0.29050 0.29462 0.30152 0.30391 0.30622 0.31342 0.32179 0.32772 0.33206 0.33772 0.34557 0.34796 0.35695 0.35851 0.36281 0.36633 0.37278 0.37363 0.37444 0.38105 0.38211 0.39433 0.39523 0.40110 0.40773 0.40916 0.41313 0.41763 0.41915 0.42199 0.42560 0.43402 0.44096 0.44979 0.46199 0.46450 0.47279 0.47570 0.48795 0.49749 0.51037 0.52163 0.52391 0.53932 0.54516 0.55659 0.56603 0.57314 0.57978 0.59584 0.60365 0.61651 0.61958 0.62484 0.63413 0.64164 0.64965 0.66050 0.68152 0.68901 0.69390 0.70079 0.72385 0.73926 0.75645 0.77658 0.79213 0.82302 0.83173 0.85059 0.86652 0.87986 0.88091 0.90564 0.90811 0.91340 0.91919 0.93411 0.93615 0.94565 0.95031 0.97023 0.98290 0.98669 0.99776 1.01894 1.02056 1.03138 1.05224 1.07011 1.07430 1.07960 1.11588 1.12073 1.12830 1.15058 1.15657 1.16750 1.18084 1.19837 1.20777 1.22730 1.25351 1.26321 1.30735 1.31114 1.34180 1.41767 1.44074 1.44450 1.46094 1.49503 1.52440 1.60014 1.68933 22.28330 22.33274 22.41701 22.43469 22.53731 22.53885 22.56034 22.56980 22.57771 22.60251 22.63098 22.64579 22.66023 22.66787 22.68328 22.68884 22.72504 22.76873 22.78143 31.48760 31.54217 31.54744 41.55836 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 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.248674 -0.100316 -0.342103 -0.448797 -0.390147 -0.477261 0.406598 -0.389595 -0.400979 -0.483668 0.237019 0.240760 0.144848 0.449814 -0.316424 -0.340562 -0.378492 -0.450772 -0.240883 -0.215713 -0.231303 -0.221606 -0.245305 0.185665 0.218159 0.212021 0.278410 0.255699 0.188725 0.244136 0.223418 0.187670 0.329740 0.255198 0.234606 0.270524 0.231019 0.225022 0.226737 0.226031 0.223871 0.226911 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N N C C C C C C C C C C C C C C C C C C C -0.248674 -0.100316 -0.342103 -0.119057 0.013677 0.013170 0.406598 0.054830 -0.156844 -0.072580 0.237019 0.240760 0.144848 0.449814 -0.061226 -0.105956 -0.107967 -0.219753 -0.015862 0.011024 -0.005272 0.002265 -0.018395 0.00000 5.16312618e-01 -1.08061515e+00 4.38559908e-01 2.97763951e+02 4.21900483e+00 2.19739031e+02 2.27593633e+00 -1.45010476e+01 1.58950840e+02 -7.4109 -4.5371 0.0000 0.0008 0.0009 9.3106 23.2359 25.6365 31.8569 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8855 25.5344 31.8459 64.3989 72.8478 74.3454 133.1462 138.6816 179.4353 190.1391 217.1279 236.1935 276.8672 294.7104 312.5677 319.0318 331.9746 370.7625 389.9971 407.0462 433.3376 460.0186 481.2312 496.1861 528.7007 551.1783 555.4807 573.7270 595.6921 616.9733 617.9498 646.8934 686.2977 703.3388 705.3769 735.3993 739.7296 747.6132 759.2067 795.0897 807.3813 824.3096 850.7864 861.1216 865.8826 899.4187 914.0679 922.2712 944.8572 961.6972 967.0588 978.9633 983.7911 989.3118 990.9430 1000.7683 1017.3754 1021.0214 1028.7367 1054.7152 1073.7679 1079.0583 1094.4052 1135.9972 1161.1711 1169.6062 1170.1763 1171.9702 1178.7615 1182.1729 1195.1800 1210.1379 1222.6303 1239.6647 1244.8290 1284.7726 1287.3680 1307.9626 1319.9308 1328.7893 1335.2096 1343.3995 1362.1206 1372.8548 1383.2197 1396.9500 1424.9984 1440.7965 1450.4554 1458.0088 1464.1434 1468.8824 1478.5644 1483.4719 1483.9833 1594.8014 1610.0674 1615.0440 1630.6485 1679.3242 1691.0739 2790.6744 2832.4686 2848.7201 2989.9780 3000.2037 3004.9084 3033.2067 3063.2832 3110.6027 3123.0471 3135.2496 3135.8046 3140.4986 3146.2439 3148.3720 3161.4559 3164.7740 3178.6485 3621.8353 4.4643 5.3103 4.6106 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