Gaussian 09 GINC-KIMIK2077 CBGUSER 000179600 EM64L-G09RevD.01 7-Oct-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 286.22279999999984 0 1 AuxInfo=1/0/N:19,20,23,21,22,16,15,7,17,18,14,12,11,5,9,13,8,6,10,4,2,3,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:46O1NNNCC3CC3CC3CC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s3;s5;s6;s3;s1s2s8;s4s7;s6;s9;s8;s12;s14s15;s13;s13;s4;s4;s17;s18;s21s22;s5;s5;s7;s7;s9;s9;s11;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30984.inp" -scrdir="/scratch/" chk=000179600.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 000179600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 10 3 5 10 6 9 11 19 20 7 24 25 8 12 11 26 27 10 14 13 28 29 30 31 15 32 17 18 16 33 16 34 35 21 36 22 37 38 39 40 41 42 43 23 44 23 45 46 1.2084 1.4465 1.4888 1.4575 1.4394 1.5004 1.5024 1.4927 1.4953 1.5356 1.111 1.1216 1.4228 1.3983 1.5359 1.1086 1.1084 1.4779 1.3908 1.511 1.1154 1.1161 1.1119 1.1137 1.3978 1.0854 1.4026 1.4028 1.3987 1.0909 1.4047 1.0917 1.0882 1.3972 1.09 1.3977 1.0885 1.1087 1.098 1.1008 1.0993 1.101 1.1021 1.3987 1.0889 1.3984 1.089 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 6 11 11 19 2 2 2 7 7 24 3 3 8 5 5 5 11 11 26 6 6 10 3 3 3 13 13 28 1 1 2 4 4 4 7 7 30 6 6 15 9 9 17 8 8 16 12 12 16 14 14 15 13 13 21 13 13 22 4 4 4 38 38 39 4 4 4 41 41 42 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 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 5 10 10 6 9 9 19 20 20 7 24 25 24 25 25 8 12 12 11 26 27 26 27 27 10 14 14 13 28 29 28 29 29 2 8 8 7 30 31 30 31 31 15 32 32 17 18 18 16 33 33 16 34 34 15 35 35 21 36 36 22 37 37 38 39 40 39 40 40 41 42 43 42 43 43 23 44 44 23 45 45 22 46 46 115.6485 109.2023 118.944 105.3801 112.401 116.9304 112.1454 109.5112 110.1704 113.4478 109.2898 105.5791 110.6842 110.5566 106.9711 109.8452 128.8016 121.1009 111.8075 110.0925 109.7683 109.8801 109.3869 105.7226 107.8213 120.8217 131.3438 109.739 109.4537 111.3316 108.9838 111.1132 106.1253 123.0124 131.9437 104.9929 112.2052 112.8862 106.7243 108.825 109.221 106.7689 117.2939 121.5432 121.156 120.647 119.5254 119.8109 118.1676 120.35 121.4823 121.8244 119.0957 119.0799 120.7886 119.731 119.4804 119.9744 119.8167 120.2049 119.9384 120.3805 119.6809 108.8764 115.0841 109.4107 108.4582 106.1744 108.4663 114.9936 109.2272 108.6951 108.5367 108.1763 106.9131 120.2076 119.8288 119.9635 120.2236 119.7939 119.9824 119.8441 120.0849 120.071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 10 3 3 3 10 10 10 3 3 5 5 2 2 9 9 2 2 2 6 6 6 19 19 19 20 20 20 11 11 11 20 20 20 11 11 11 19 19 19 2 2 2 24 24 24 25 25 25 3 3 12 12 3 3 8 8 5 5 5 26 26 26 27 27 27 6 6 14 14 6 6 10 10 3 3 28 28 29 29 6 6 32 32 9 9 18 18 9 9 17 17 8 8 33 33 12 12 34 34 13 13 36 36 13 13 37 37 17 17 44 44 18 18 45 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 3 3 5 5 5 5 5 5 10 10 10 10 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 19 19 19 19 19 19 20 20 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 11 11 11 11 11 10 10 10 10 14 14 14 14 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 9 6 9 7 24 25 7 24 25 1 8 1 8 8 12 8 12 13 28 29 13 28 29 7 30 31 7 30 31 38 39 40 38 39 40 41 42 43 41 42 43 11 26 27 11 26 27 11 26 27 10 14 10 14 15 32 15 32 4 30 31 4 30 31 4 30 31 1 2 1 2 16 33 16 33 17 18 17 18 17 18 16 34 16 34 21 36 21 36 22 37 22 37 15 35 15 35 14 35 14 35 23 44 23 44 23 45 23 45 22 46 22 46 21 46 21 46 -154.5562 77.0216 -17.1886 -145.6109 69.9873 -54.0487 -168.7967 -63.0503 172.9137 58.1656 -167.9962 14.3206 -32.2393 150.0775 13.4175 -172.3921 139.083 -46.7267 -93.971 146.4731 29.4627 143.9456 24.3897 -92.6207 -58.0465 65.3632 -177.6466 179.3267 -57.2636 59.7266 67.9357 -54.036 -176.4306 -169.8117 68.2165 -54.1781 62.8745 -59.4062 -175.7201 -60.92 176.7993 60.4854 166.1923 43.7559 -72.2254 -70.5334 167.0302 51.0489 47.8132 -74.6232 169.3955 -4.7356 174.0858 -179.4495 -0.6281 -173.0606 5.9947 0.5551 179.6104 -52.7847 -178.4434 65.346 69.7729 -55.8857 -172.0963 -174.5868 59.7545 -56.4561 176.7851 -5.827 -1.8667 175.5212 0.426 -179.6236 178.9314 -1.1182 -47.6227 133.8687 72.2204 -106.2883 -171.1845 10.3068 -0.3192 179.6909 -179.3784 0.6318 -178.3851 2.3467 0.1193 -179.1488 178.1933 -1.9634 -0.328 179.5154 -0.1888 179.8312 179.8614 -0.1185 0.1415 -179.8785 -179.8686 0.1114 0.1657 -179.8726 179.431 -0.6073 0.253 -179.9 -179.5915 0.2556 -0.2416 179.8339 179.7967 -0.1277 0.0317 179.9562 -179.815 0.1095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 86457 LenC2= 14905 LenP2D= 46600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.87D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00305 0.00395 0.00433 0.00463 0.00534 0.00590 0.00816 0.00954 0.01031 0.01385 0.01586 0.01617 0.01741 0.01863 0.02053 0.02062 0.02075 0.02083 0.02084 0.02094 0.02105 0.02111 0.02112 0.02115 0.02117 0.02121 0.02132 0.02164 0.02203 0.03744 0.03830 0.04225 0.04343 0.04823 0.05032 0.05281 0.05498 0.06318 0.06837 0.06959 0.07255 0.07424 0.08206 0.09403 0.09543 0.10296 0.12150 0.12968 0.13263 0.13330 0.15307 0.15949 0.15978 0.15996 0.15999 0.16000 0.16000 0.16000 0.16004 0.16005 0.16011 0.16023 0.16052 0.16131 0.16433 0.17865 0.18134 0.19228 0.21966 0.21993 0.21999 0.22015 0.22217 0.22483 0.22563 0.23233 0.23686 0.23939 0.24577 0.24699 0.25214 0.25721 0.26735 0.28837 0.29369 0.30533 0.30891 0.31588 0.31727 0.31987 0.32232 0.32391 0.32446 0.32568 0.32734 0.32760 0.32935 0.33231 0.33442 0.33488 0.33561 0.33683 0.33807 0.33932 0.34114 0.34470 0.34630 0.34732 0.34840 0.34937 0.34957 0.35006 0.35028 0.35109 0.35379 0.35431 0.36723 0.37922 0.38854 0.41672 0.41695 0.42200 0.43698 0.45302 0.45366 0.45767 0.45888 0.46018 0.46589 0.49815 0.83142 RFO step: Lambda=-4.71508126D-08. 1 2 0.00088544 0.00000029 0.00000030 0.00000028 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 R47 R48 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 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 2.40336 2.72740 2.77819 2.68163 2.65834 2.79025 2.80364 2.79879 2.78984 2.92132 2.08640 2.08435 2.69165 2.67428 2.91662 2.08843 2.09043 2.78551 2.66443 2.88781 2.09084 2.09515 2.12191 2.09478 2.66600 2.06935 2.67690 2.67594 2.66460 2.06892 2.69356 2.07106 2.06890 2.66912 2.07150 2.67135 2.07427 2.08521 2.11688 2.08731 2.11809 2.08884 2.08766 2.67360 2.07081 2.67173 2.07061 2.07044 2.13329 1.93592 2.13976 1.85167 2.06131 2.15355 1.98086 1.94585 1.95519 1.97566 1.91331 1.85750 1.93720 1.89809 1.87781 1.91288 2.25460 2.11551 1.94870 1.89354 1.92408 1.92457 1.89805 1.87351 1.88806 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-0.00024 -0.00032 -0.00012 -0.00013 -0.00021 0.00023 0.00018 0.00024 0.00014 0.00008 0.00015 0.00072 0.00061 0.00065 0.00068 0.00058 0.00061 0.00071 0.00061 0.00064 -0.00001 0.00005 -0.00004 0.00002 -0.00006 0.00001 -0.00003 0.00004 -0.00021 -0.00023 -0.00024 -0.00009 -0.00011 -0.00013 -0.00017 -0.00018 -0.00020 -0.00004 0.00008 -0.00011 0.00001 -0.00001 0.00001 0.00008 0.00009 0.00059 0.00058 0.00077 0.00076 0.00064 0.00064 0.00002 0.00000 -0.00005 -0.00006 -0.00012 -0.00004 -0.00011 -0.00004 0.00015 0.00004 0.00014 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00004 -0.00004 -0.00003 -0.00010 -0.00005 0.00001 0.00006 0.00001 -0.00005 0.00001 -0.00005 0.00002 0.00007 -0.00003 0.00003 0.00001 0.00010 0.00006 -0.00001 0.00006 0.00007 -0.00017 -0.00009 -0.00006 -0.00006 0.00001 0.00001 0.00008 -0.00004 -0.00002 0.00003 0.00000 0.00010 -0.00002 0.00002 0.00002 -0.00002 -0.00005 0.00005 0.00004 0.00001 0.00001 0.00003 0.00003 0.00003 0.00000 0.00001 0.00001 0.00003 0.00000 0.00003 0.00000 0.00005 -0.00007 0.00002 -0.00004 0.00004 0.00003 0.00003 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00006 0.00013 -0.00002 -0.00008 -0.00007 0.00003 0.00003 0.00015 0.00005 -0.00004 -0.00008 -0.00001 0.00014 -0.00007 -0.00001 -0.00002 0.00003 0.00010 0.00003 -0.00004 0.00004 -0.00008 -0.00007 0.00002 -0.00004 0.00002 0.00000 0.00010 -0.00001 0.00006 -0.00001 -0.00015 0.00010 -0.00006 -0.00003 -0.00002 0.00008 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00008 0.00010 0.00001 -0.00003 0.00002 0.00002 -0.00008 0.00006 0.00001 0.00005 -0.00006 -0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00004 0.00010 -0.00003 -0.00007 -0.00011 0.00006 0.00007 0.00004 0.00000 -0.00002 -0.00001 -0.00009 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00034 -0.00009 0.00015 0.00039 -0.00033 -0.00032 -0.00018 -0.00085 -0.00085 -0.00070 -0.00019 -0.00014 0.00026 0.00031 -0.00010 -0.00010 -0.00037 -0.00036 0.00001 -0.00014 -0.00001 0.00028 0.00014 0.00026 0.00024 0.00025 0.00027 -0.00002 -0.00001 0.00001 -0.00018 -0.00019 -0.00031 0.00003 0.00002 -0.00011 0.00026 0.00020 0.00029 0.00006 0.00000 0.00009 0.00075 0.00061 0.00070 0.00073 0.00059 0.00068 0.00073 0.00059 0.00067 0.00002 0.00009 0.00001 0.00008 -0.00009 0.00006 -0.00008 0.00006 0.00002 -0.00005 -0.00003 0.00015 0.00008 0.00010 0.00005 -0.00002 0.00000 0.00013 0.00007 0.00006 0.00000 -0.00004 0.00002 0.00004 0.00010 0.00051 0.00047 0.00068 0.00064 0.00053 0.00049 0.00004 0.00003 -0.00010 -0.00011 -0.00012 -0.00002 -0.00008 0.00002 0.00015 0.00004 0.00011 0.00000 0.00000 0.00003 -0.00006 -0.00003 -0.00001 -0.00003 0.00001 -0.00002 0.00003 0.00005 -0.00008 -0.00006 -0.00008 -0.00004 0.00003 0.00006 0.00000 -0.00005 -0.00002 -0.00006 0.00002 0.00007 -0.00001 0.00003 2.40337 2.72750 2.77826 2.68163 2.65840 2.79033 2.80347 2.79870 2.78978 2.92127 2.08641 2.08436 2.69173 2.67424 2.91660 2.08846 2.09043 2.78561 2.66441 2.88783 2.09086 2.09514 2.12186 2.09483 2.66604 2.06936 2.67691 2.67597 2.66463 2.06895 2.69355 2.07107 2.06891 2.66916 2.07150 2.67138 2.07428 2.08527 2.11681 2.08733 2.11805 2.08888 2.08769 2.67362 2.07082 2.67176 2.07062 2.07045 2.13327 1.93598 2.13989 1.85164 2.06123 2.15348 1.98089 1.94588 1.95535 1.97572 1.91327 1.85742 1.93719 1.89823 1.87774 1.91288 2.25458 2.11554 1.94880 1.89357 1.92404 1.92461 1.89797 1.87344 1.88808 2.10948 2.28552 1.99761 1.85548 1.91230 1.90794 1.92737 1.85661 2.16179 2.29506 1.82591 1.97529 1.94752 1.87432 1.89178 1.90852 1.86287 2.04766 2.13103 2.10426 2.10881 2.09350 2.07987 2.06707 2.08966 2.12643 2.12616 2.07622 2.08077 2.10010 2.09804 2.08504 2.10146 2.07894 2.10272 2.10343 2.09010 2.08965 1.93418 1.96881 1.90283 1.89655 1.87321 1.88525 1.97916 1.91684 1.91418 1.88280 1.88205 1.88625 2.09805 2.09115 2.09399 2.09572 2.09232 2.09513 2.08782 2.09813 2.09722 -2.88779 0.89185 -0.14118 -2.64472 1.42624 -0.74695 -2.77279 -1.27456 2.83544 0.80961 -2.99640 0.11692 -0.25154 2.86178 0.10590 -3.05677 2.56690 -0.59577 -1.57799 2.59722 0.59762 2.31874 0.21076 -1.78883 -1.06130 1.07808 3.11384 2.99402 -1.14978 0.88598 1.10429 -1.02665 -3.12090 -2.95596 1.19629 -0.89796 1.12787 -0.97991 -3.05040 -1.11369 3.06171 0.99122 2.95397 0.82938 -1.21747 -1.16909 2.98951 0.94266 0.89340 -1.23119 3.00515 -0.03645 3.09161 3.12424 -0.03087 -3.09930 0.01892 0.01907 3.13729 -0.91718 -3.08725 1.17137 1.18938 -0.98069 -3.00525 -3.04403 1.06909 -0.95548 3.06100 -0.04925 -0.06522 3.10772 0.02164 -3.12679 -3.13696 -0.00221 -0.62409 2.56620 1.45462 -1.63828 -2.79169 0.39860 0.00059 3.13322 -3.11801 0.01462 -3.08838 0.06543 0.00489 -3.12449 3.08714 -0.05614 -0.00657 3.13334 -0.00212 3.13875 -3.13671 0.00415 -0.00911 3.13320 3.14147 0.00060 -0.00006 -3.14124 3.12915 -0.01203 0.00341 3.13923 -3.13650 -0.00067 -0.00315 -3.14069 3.13803 0.00049 0.00149 3.13903 -3.13433 0.00322 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.003203 0.000886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.881655e-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 R47 R48 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 10 3 5 10 6 9 11 19 20 7 24 25 8 12 11 26 27 10 14 13 28 29 30 31 15 32 17 18 16 33 16 34 35 21 36 22 37 38 39 40 41 42 43 23 44 23 45 46 1.2718 1.4433 1.4702 1.4191 1.4067 1.4765 1.4836 1.4811 1.4763 1.5459 1.1041 1.103 1.4244 1.4152 1.5434 1.1051 1.1062 1.474 1.41 1.5282 1.1064 1.1087 1.1229 1.1085 1.4108 1.0951 1.4166 1.416 1.41 1.0948 1.4254 1.096 1.0948 1.4124 1.0962 1.4136 1.0977 1.1034 1.1202 1.1046 1.1208 1.1054 1.1047 1.4148 1.0958 1.4138 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 2 2 6 11 11 19 2 2 2 7 7 24 3 3 8 5 5 5 11 11 26 6 6 10 3 3 3 13 13 28 1 1 2 4 4 4 7 7 30 6 6 15 9 9 17 8 8 16 12 12 16 14 14 15 13 13 21 13 13 22 4 4 4 38 38 39 4 4 4 41 41 42 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 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 5 10 10 6 9 9 19 20 20 7 24 25 24 25 25 8 12 12 11 26 27 26 27 27 10 14 14 13 28 29 28 29 29 2 8 8 7 30 31 30 31 31 15 32 32 17 18 18 16 33 33 16 34 34 15 35 35 21 36 36 22 37 37 38 39 40 39 40 40 41 42 43 42 43 43 23 44 44 23 45 45 22 46 46 122.2283 110.9198 122.5994 106.0926 118.1043 123.3896 113.4951 111.4888 112.0244 113.1972 109.6246 106.4269 110.9934 108.7525 107.5904 109.6002 129.1788 121.2101 111.6526 108.4917 110.2415 110.2695 108.7501 107.344 108.1781 120.8663 130.9499 114.4546 106.3056 109.5673 109.3135 110.4308 106.3847 123.8559 131.501 104.6185 113.177 111.58 107.3925 108.3926 109.3498 106.7346 117.3231 122.1038 120.5592 120.8253 119.9502 119.1665 118.4333 119.7338 121.8316 121.8196 118.9556 119.2229 120.3274 120.2062 119.4664 120.4057 119.1143 120.4763 120.5186 119.7524 119.729 110.8182 112.7986 109.0256 108.6685 107.3335 108.0132 113.393 109.8242 109.6745 107.8774 107.8342 108.0797 120.2086 119.8142 119.9772 120.0758 119.8812 120.0422 119.6238 120.2144 120.1614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 10 10 3 3 3 10 10 10 3 3 5 5 2 2 9 9 2 2 2 6 6 6 19 19 19 20 20 20 11 11 11 20 20 20 11 11 11 19 19 19 2 2 2 24 24 24 25 25 25 3 3 12 12 3 3 8 8 5 5 5 26 26 26 27 27 27 6 6 14 14 6 6 10 10 3 3 28 28 29 29 6 6 32 32 9 9 18 18 9 9 17 17 8 8 33 33 12 12 34 34 13 13 36 36 13 13 37 37 17 17 44 44 18 18 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 3 3 5 5 5 5 5 5 10 10 10 10 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 19 19 19 19 19 19 20 20 20 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 11 11 11 11 11 11 11 11 11 10 10 10 10 14 14 14 14 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 9 6 9 7 24 25 7 24 25 1 8 1 8 8 12 8 12 13 28 29 13 28 29 7 30 31 7 30 31 38 39 40 38 39 40 41 42 43 41 42 43 11 26 27 11 26 27 11 26 27 10 14 10 14 15 32 15 32 4 30 31 4 30 31 4 30 31 1 2 1 2 16 33 16 33 17 18 17 18 17 18 16 34 16 34 21 36 21 36 22 37 22 37 15 35 15 35 14 35 14 35 23 44 23 44 23 45 23 45 22 46 22 46 21 46 21 -165.4388 51.1046 -8.0973 -151.5539 81.736 -42.7785 -158.8586 -72.9782 162.5074 46.4273 -171.6703 6.707 -14.4274 163.9499 6.0737 -175.1342 147.0934 -34.1144 -90.4129 148.8173 34.2415 132.8378 12.0681 -102.5077 -60.8219 61.7552 178.3944 171.5461 -65.8768 50.7625 63.281 -58.8119 -178.7967 -169.3657 68.5414 -51.4434 64.6076 -56.1558 -174.7916 -63.8133 175.4233 56.7875 169.2069 47.4849 -69.7958 -67.0258 171.2523 53.9716 51.1463 -70.5756 172.1437 -2.0897 177.1315 179.0051 -1.7738 -177.5721 1.0805 1.0974 179.7501 -52.5515 -176.8834 67.1163 68.1379 -56.1939 -172.1942 -174.4129 61.2552 -54.7451 175.3748 -2.8258 -3.74 178.0593 1.2427 -179.153 -179.737 -0.1327 -35.7868 147.0056 83.3043 -93.9032 -159.9827 22.8097 0.0315 179.5183 -178.6431 0.8437 -176.9443 3.7496 0.2849 -179.0213 176.8716 -3.2191 -0.3822 179.5271 -0.1215 179.8356 -179.7171 0.24 -0.5218 179.5208 179.9928 0.0354 -0.0051 -179.9827 179.2915 -0.6861 0.1997 179.867 -179.7096 -0.0423 -0.1805 -179.9458 179.797 0.0318 0.0838 179.8491 -179.583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.22279999999984 AuxInfo=1/0/N:19,20,23,21,22,16,15,7,17,18,14,12,11,5,9,13,8,6,10,4,2,3,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:46O1NNNCC3CC3CC3CC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s3;s5;s6;s3;s1s2s8;s4s7;s6;s9;s8;s12;s14s15;s13;s13;s4;s4;s17;s18;s21s22;s5;s5;s7;s7;s9;s9;s11;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345939 0.000000 3.509519 1.446485 0.000000 4.201393 4.247885 5.327421 0.000000 2.921592 1.488797 2.484580 2.952948 0.000000 3.532404 2.295371 1.439431 6.301233 3.633952 0.000000 3.392859 2.528606 3.139790 2.522034 1.535564 4.133520 0.000000 2.455980 2.328760 2.342422 5.957878 3.676270 1.422825 4.125986 0.000000 4.716678 2.449049 1.500443 6.069437 3.159013 2.505925 4.071290 3.613429 0.000000 1.208357 1.457486 2.367151 4.606787 2.537923 2.344338 3.138746 1.477949 3.634340 0.000000 4.403470 3.868356 4.600259 1.502445 2.543493 5.659513 1.535929 5.583022 5.334106 4.448886 0.000000 4.825416 3.664922 2.559239 7.628593 4.952785 1.398302 5.342928 2.456637 3.154324 3.678194 6.873563 0.000000 5.595371 3.261687 2.462931 5.888143 3.318914 3.702837 3.942401 4.799611 1.511041 4.616875 4.940048 4.283994 0.000000 3.207824 3.700992 3.655521 7.044350 5.008268 2.446784 5.321024 1.390843 4.851373 2.614293 6.736976 2.857770 6.085288 0.000000 5.214798 4.631034 3.770788 8.484084 5.985935 2.387807 6.290325 2.774355 4.501574 4.228234 7.821352 1.397798 5.675594 2.437407 0.000000 4.569373 4.653261 4.199114 8.239777 6.016570 2.780156 6.289151 2.393217 5.197092 3.827885 7.770494 2.449028 6.440185 1.398712 1.404689 0.000000 6.073509 3.894873 2.936196 6.066243 3.824559 4.025264 3.897389 5.155738 2.532007 5.093966 4.851529 4.431540 1.402560 6.356089 5.774232 6.605242 0.000000 6.364015 4.079247 3.634953 6.079178 3.824279 4.928193 4.611258 5.916460 2.517975 5.522604 5.281331 5.566218 1.402777 7.243392 6.951218 7.679598 2.427175 0.000000 3.524305 4.372607 5.555939 1.492661 3.459650 6.230308 2.975187 5.573494 6.564887 4.236353 2.485185 7.560395 6.670705 6.439797 8.196435 7.719280 6.837414 7.073963 0.000000 5.635560 5.704302 6.735731 1.495311 4.339599 7.765540 3.832146 7.449941 7.368032 6.098918 2.448265 9.074739 7.001641 8.518471 9.952573 9.715529 7.107583 7.008386 2.450150 0.000000 7.182367 5.064324 4.274381 6.420024 4.671016 5.403443 4.533144 6.481626 3.813478 6.300304 5.115918 5.785610 2.424392 7.687850 7.104824 7.948130 1.397246 2.798026 7.384504 7.220227 0.000000 7.431544 5.209147 4.781166 6.436257 4.673818 6.104695 5.161363 7.101395 3.804316 6.652805 5.527922 6.692086 2.424506 8.435389 8.087848 8.859251 2.797592 1.397669 7.607291 7.127123 2.420451 0.000000 7.797996 5.627402 5.041571 6.601279 5.046250 6.305471 5.129161 7.346739 4.312382 6.992402 5.451528 6.787401 2.801706 8.632663 8.157210 8.979783 2.423853 2.424223 7.755322 7.233233 1.398658 1.398438 0.000000 3.954861 2.131596 2.711889 3.429478 1.111013 4.073566 2.190321 4.424859 2.835547 3.455505 2.892893 5.269887 2.627574 5.805540 6.454684 6.684394 3.303705 2.835464 4.272573 4.609552 4.004671 3.632261 4.148471 0.000000 2.698214 2.090797 3.386611 2.503581 1.121600 4.371699 2.196690 4.124733 4.008263 2.750863 2.715673 5.747734 4.269930 5.363014 6.669291 6.517745 4.899914 4.556616 2.909392 3.873071 5.681441 5.392326 5.904092 1.794377 0.000000 2.835973 2.681314 3.341441 2.858849 2.180956 3.974619 1.108599 3.666537 4.563266 2.738748 2.178555 5.171926 4.699952 4.680623 5.909265 5.712393 4.597609 5.531134 2.728317 4.207950 5.354708 6.175689 6.100061 3.099050 2.635182 0.000000 4.168236 2.889305 2.963007 3.468888 2.176668 3.993614 1.108422 4.305167 3.789354 3.649498 2.172077 5.010668 3.424643 5.493795 6.043750 6.254379 3.044793 4.246292 4.009220 4.615998 3.621723 4.677439 4.409808 2.471536 3.107110 1.767357 0.000000 5.440677 3.333371 2.147153 7.141912 4.223020 2.581549 5.033098 3.884316 1.115418 4.284021 6.355792 2.701972 2.150339 4.919911 4.035258 4.964566 2.914334 3.147183 7.568536 8.455610 4.192897 4.356613 4.779368 3.946813 5.071354 5.420906 4.640775 0.000000 4.677879 2.547239 2.171499 6.107174 3.239449 3.065147 4.471651 3.906250 1.116115 3.726426 5.616430 3.821146 2.178060 5.135671 5.053183 5.602943 3.453936 2.618396 6.613444 7.384656 4.600211 4.013101 4.824777 2.847944 3.824997 4.994151 4.428212 1.783648 0.000000 5.028994 4.674959 5.257127 2.189309 3.495274 6.201717 2.167389 6.105690 6.092473 5.097779 1.111910 7.324978 5.632760 7.149918 8.197962 8.129200 5.289701 6.074515 2.831560 2.720314 5.425361 6.194689 5.887680 3.883767 3.746159 2.474752 2.492366 7.044227 6.507578 0.000000 5.206309 4.258562 4.849612 2.112000 2.829018 6.080069 2.173827 6.213976 5.283815 5.117997 1.113651 7.244299 4.619591 7.460267 8.322403 8.423338 4.548116 4.713736 3.418567 2.646065 4.575283 4.743497 4.676843 2.732801 3.077784 3.092046 2.477710 6.320526 5.533975 1.786360 0.000000 5.704692 4.202711 2.876838 8.110877 5.353309 2.172891 5.739213 3.448175 3.021313 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0.19019 0.02400 1.17439 0.81414 0.75554 0.52432 0.90024 0.80352 0.91740 0.14414 0.21939 -0.00582 0.51213 0.25312 0.49885 0.22383 0.51364 0.24717 0.51240 0.25464 0.50793 0.25551 0.50715 0.23636 0.51449 0.29221 0.51379 0.27554 0.51854 0.23714 0.51411 0.22071 0.51749 0.25231 0.51841 0.24687 0.51676 0.22900 0.51972 0.23569 0.50864 0.19609 0.51682 0.29002 0.51446 0.26809 0.51616 0.28864 0.51557 0.26290 0.51440 0.26065 0.51927 0.24764 0.51915 0.24847 0.51913 0.24637 -0.3285 -3.9492 1.2272 4.1485 -120.0085 -139.7054 -134.3819 -1.0081 1.1935 5.2063 11.3568 -8.3402 -3.0166 -1.0081 1.1935 5.2063 102.4373 -19.7311 5.3817 2.8476 -13.2551 25.7937 7.9436 -23.3312 21.8729 -2.8479 -5502.5369 -4791.4595 -656.1279 99.2554 99.0955 -2.2629 -146.3440 -29.6798 -129.3173 -1542.3048 -1137.0584 -855.8679 -29.3141 0.4650 31.8958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:19,20,23,21,22,16,15,7,17,18,14,12,11,5,9,13,8,6,10,4,2,3,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:46O1NNNCC3CC3CC3CC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s3;s5;s6;s3;s1s2s8;s4s7;s6;s9;s8;s12;s14s15;s13;s13;s4;s4;s17;s18;s21s22;s5;s5;s7;s7;s9;s9;s11;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375314 0.000000 3.568710 1.443279 0.000000 4.328519 4.277947 5.464585 0.000000 2.939413 1.470157 2.550990 2.969715 0.000000 3.596119 2.277612 1.406733 6.464413 3.671148 0.000000 3.454333 2.518252 3.335632 2.526990 1.545898 4.346465 0.000000 2.504936 2.289613 2.313437 6.141503 3.692746 1.424358 4.322689 0.000000 4.819272 2.504198 1.476539 6.003825 3.122829 2.538748 4.051235 3.656846 0.000000 1.271806 1.419060 2.357833 4.745406 2.534377 2.347670 3.246512 1.474030 3.672622 0.000000 4.493334 3.866819 4.768279 1.483623 2.555900 5.856025 1.543406 5.782959 5.255123 4.569677 0.000000 4.901078 3.667747 2.548901 7.837509 5.017398 1.415167 5.616424 2.473960 3.190106 3.696927 7.136102 0.000000 5.726780 3.370493 2.526584 5.911018 3.430081 3.721564 3.935618 4.834168 1.528165 4.683441 4.905110 4.283338 0.000000 3.243468 3.679580 3.645136 7.284851 5.044609 2.465241 5.564711 1.409956 4.919845 2.623927 7.001568 2.881268 6.127913 0.000000 5.285678 4.634123 3.768567 8.743601 6.058212 2.413675 6.601038 2.801119 4.559393 4.252843 8.138409 1.410785 5.687147 2.459592 0.000000 4.621829 4.650329 4.201404 8.513426 6.080086 2.812256 6.588372 2.422687 5.275723 3.850260 8.089261 2.478398 6.477286 1.410045 1.425369 0.000000 6.021939 3.852024 2.973807 6.082662 3.884440 3.983329 3.845796 5.069975 2.561334 5.009488 4.839958 4.431059 1.416556 6.275270 5.759040 6.559401 0.000000 6.707610 4.373924 3.765643 6.225319 4.111950 5.004834 4.688875 6.067546 2.549740 5.765170 5.305942 5.553654 1.416047 7.391672 6.962073 7.770272 2.442740 0.000000 3.754704 4.497069 5.802792 1.481057 3.532047 6.535288 3.028113 5.910070 6.638086 4.507550 2.479251 7.920058 6.773786 6.844138 8.619550 8.160027 6.860821 7.308045 0.000000 5.749772 5.671567 6.805491 1.476319 4.288242 7.879722 3.831799 7.606004 7.177781 6.203464 2.446498 9.239905 6.912500 8.756037 10.190587 9.986389 7.088153 6.988170 2.452129 0.000000 7.197647 5.100206 4.361599 6.551621 4.851120 5.381039 4.540346 6.429138 3.859135 6.280129 5.192260 5.767747 2.454975 7.621713 7.065101 7.892540 1.412439 2.821595 7.469816 7.338412 0.000000 7.783189 5.507693 4.938013 6.687155 5.038014 6.177754 5.276763 7.244311 3.853312 6.900681 5.632254 6.670841 2.456940 8.566758 8.077702 8.926451 2.824343 1.413619 7.885571 7.244504 2.445003 0.000000 8.003063 5.815883 5.181612 6.844244 5.360774 6.337833 5.214723 7.402583 4.368336 7.125948 5.581770 6.764641 2.841245 8.670779 8.125745 8.983528 2.451036 2.449566 7.964077 7.418138 1.414807 1.413817 0.000000 3.955340 2.114389 2.742954 3.389733 1.104074 4.063250 2.198119 4.392324 2.744883 3.416263 2.875895 5.284292 2.799456 5.790929 6.472151 6.693805 3.511458 3.183090 4.285432 4.467866 4.372188 4.115796 4.633693 0.000000 2.670227 2.072457 3.395721 2.527605 1.102989 4.342149 2.168572 4.071038 3.977887 2.700026 2.714699 5.735273 4.420372 5.317054 6.653183 6.490177 4.974203 4.948961 2.951585 3.827770 5.904283 5.885739 6.314846 1.780904 0.000000 2.886821 2.671785 3.576240 2.860585 2.166769 4.269374 1.105150 3.952650 4.607113 2.892287 2.187531 5.540340 4.704935 5.023622 6.328885 6.120332 4.495179 5.624920 2.788578 4.244653 5.271159 6.265689 6.113130 3.090257 2.555050 0.000000 4.218910 2.867593 3.194697 3.459189 2.190157 4.245737 1.106206 4.519459 3.767196 3.745648 2.168733 5.345486 3.349431 5.764205 6.416070 6.601089 2.945077 4.189282 4.049591 4.602505 3.536683 4.627687 4.349805 2.506582 3.086873 1.781554 0.000000 5.498688 3.338885 2.078866 7.089703 4.173739 2.574550 5.065298 3.884078 1.106424 4.274635 6.327023 2.707907 2.162841 4.947622 4.064827 5.009685 3.022925 3.087974 7.660806 8.281578 4.286116 4.333527 4.820397 3.845927 4.994174 5.524726 4.708917 0.000000 4.823448 2.627314 2.122721 5.863600 3.074837 3.142837 4.310175 4.013922 1.108708 3.807191 5.344847 3.902575 2.178851 5.284549 5.175460 5.761229 3.450997 2.666527 6.558739 6.963836 4.621873 4.071250 4.872906 2.535501 3.692588 4.936827 4.260008 1.773549 0.000000 5.117646 4.676287 5.474034 2.165042 3.514059 6.470536 2.176366 6.372776 6.043195 5.246488 1.122865 7.687344 5.570387 7.502731 8.632977 8.560082 5.237451 6.027734 2.788963 2.783140 5.407938 6.179600 5.887948 3.890156 3.737411 2.486335 2.497263 7.071605 6.270792 0.000000 5.290438 4.251657 4.975656 2.100746 2.854023 6.216524 2.178221 6.355422 5.147489 5.204300 1.108510 7.436165 4.561952 7.659479 8.562221 8.668088 4.586910 4.688779 3.409176 2.591799 4.748010 4.849414 4.880728 2.732653 3.119923 3.094764 2.462191 6.229443 5.172811 1.790648 0.000000 5.797305 4.229775 2.890486 8.316050 5.438714 2.202046 6.019044 3.476474 3.053318 4.548375 7.493555 1.095051 3.939949 3.976114 2.181829 3.468836 4.067718 5.131375 8.560701 9.658398 5.314683 6.168364 6.248808 5.507346 6.260504 6.099182 5.589367 2.296286 3.864505 8.039444 7.651889 0.000000 3.099698 4.216361 4.484290 7.344064 5.449342 3.453297 5.905789 2.172059 5.810044 2.923564 7.236453 3.975937 7.002377 1.094826 3.463615 2.194379 7.146945 8.235120 6.699007 8.794178 8.466869 9.406039 9.512196 6.307922 5.535143 5.226971 6.256194 5.937597 6.078480 7.699831 7.999394 5.070830 0.000000 6.377228 5.670644 4.692046 9.795901 7.076939 3.409489 7.594193 3.896976 5.299446 5.347323 9.134753 2.165300 6.347713 3.444726 1.095956 2.181306 6.365996 7.583521 9.695591 11.234920 7.599642 8.646726 8.656968 7.424356 7.709548 7.344329 7.325578 4.634575 5.946147 9.600967 9.518875 2.498218 4.363407 0.000000 5.395565 5.691431 5.295421 9.431049 7.107174 3.906813 7.572459 3.421576 6.356915 4.780377 9.055337 3.458724 7.557426 2.177200 2.183019 1.094816 7.601616 8.851408 8.968812 10.905940 8.911945 10.001375 10.031724 7.758701 7.459267 7.025299 7.606091 6.040844 6.823362 9.483426 9.682810 4.357303 2.538353 2.498979 0.000000 5.564636 3.607968 2.655040 6.174014 3.907888 3.384714 3.729501 4.418073 2.756860 4.530740 4.936186 3.776640 2.172398 5.512219 4.999253 5.748078 1.096189 3.432758 6.730536 7.312088 2.183381 3.920451 3.446930 3.838224 5.004405 4.121718 2.819107 3.110705 3.785671 5.236670 4.924623 3.536813 6.382975 5.616244 6.755059 0.000000 6.830055 4.556909 4.076827 6.433215 4.315321 5.279165 5.177034 6.276545 2.749588 5.928093 5.734018 5.853136 2.180075 7.592449 7.230591 8.000122 3.438613 1.097657 7.532299 7.149550 3.919237 2.177638 3.442070 3.305413 4.974260 6.117746 4.878461 3.230546 2.425862 6.583864 5.101406 5.472475 8.405979 7.861406 9.072502 4.339696 0.000000 2.675451 3.703528 5.040653 2.138405 3.034381 5.621800 2.718100 4.883861 6.028647 3.497951 2.779912 7.001117 6.361423 5.762785 7.618150 7.095667 6.472678 7.058959 1.103448 3.406032 7.256833 7.787323 7.881118 3.974734 2.477556 2.230654 3.769732 6.987561 5.992898 3.208440 3.772490 7.714762 5.596459 8.700411 7.885368 6.223055 7.280100 0.000000 4.397246 5.202407 6.407424 2.175812 4.291985 7.080916 3.424305 6.446140 7.314151 5.143985 2.783082 8.414748 7.333881 7.294683 9.063344 8.577717 7.216273 7.927308 1.120205 2.828450 7.711320 8.383577 8.284890 5.064805 3.902753 3.013862 4.286737 8.319589 7.365806 2.624057 3.775103 9.054288 7.112991 10.115613 9.341309 7.007422 8.271005 1.806593 0.000000 4.188171 5.191294 6.573109 2.116640 4.269045 7.262749 4.029129 6.536099 7.372154 5.099380 3.420560 8.665410 7.603739 7.396363 9.310646 8.761730 7.815980 8.055163 1.104559 2.629977 8.451777 8.676308 8.866123 4.963150 3.469274 3.817900 5.085152 8.388710 7.160187 3.779667 4.209811 9.348551 7.142114 10.400934 9.525578 7.722909 8.160272 1.778736 1.800047 0.000000 6.365041 6.384295 7.466495 2.179400 5.034320 8.504792 4.268679 8.214461 7.909227 6.851824 2.796673 9.839212 7.535140 9.315545 10.760350 10.535914 7.520781 7.659860 2.798383 1.120845 7.640418 7.780062 7.772502 5.279054 4.692012 4.556599 4.922484 9.006035 7.811199 2.667380 3.023560 10.256505 9.323741 11.792625 11.429120 7.688763 7.938185 3.840938 2.717148 3.049738 0.000000 6.324840 5.852003 6.853490 2.123252 4.395819 8.049844 4.067705 7.956519 6.998050 6.601632 2.668804 9.366603 6.578353 9.197879 10.425638 10.360657 6.827162 6.445028 3.406511 1.105365 6.952029 6.579516 6.835057 4.297367 4.062695 4.720004 4.679962 8.101349 6.734623 3.117477 2.328636 9.672102 9.347132 11.439721 11.332935 7.211693 6.567109 4.235713 3.839058 3.635864 1.799664 0.000000 5.969973 6.170192 7.408949 2.120891 4.859944 8.421521 4.633501 8.026881 7.800913 6.573435 3.401257 9.813875 7.683411 9.115800 10.704723 10.404621 7.981673 7.729852 2.679576 1.104741 8.317095 8.078222 8.367466 5.073948 4.179801 4.947465 5.511463 8.894575 7.468295 3.800828 3.594395 10.294228 9.057424 11.771893 11.287470 8.195535 7.766137 3.642016 3.175029 2.378175 1.798667 1.788917 0.000000 7.660187 5.738797 5.016279 6.984805 5.509958 5.892674 4.933022 6.879361 4.735373 6.788590 5.545263 6.201845 3.445466 7.978639 7.397394 8.201628 2.175982 3.917411 7.807495 7.749112 1.095824 3.438996 2.179866 5.183480 6.567615 5.525465 3.848403 5.106545 5.582784 5.544880 5.198540 5.766685 8.798153 7.880163 9.168621 2.513271 5.015051 7.615093 7.898115 8.843037 7.906115 7.431473 8.779242 0.000000 8.615693 6.371130 5.888676 7.206170 5.797777 7.147018 6.095479 8.192415 4.725976 7.784152 6.259279 7.643725 3.447244 9.530467 9.053909 9.907731 3.920043 2.177677 8.500053 7.586877 3.439487 1.095718 2.179586 4.793051 6.534986 7.133888 5.533620 5.176946 4.758679 6.826612 5.359209 7.119216 10.354427 9.609273 10.985241 5.016121 2.503837 8.492667 9.030963 9.218098 8.141212 6.798341 8.369710 4.346691 0.000000 8.966992 6.840795 6.249206 7.465723 6.292115 7.391143 6.001094 8.439669 5.463860 8.136978 6.180384 7.787533 3.936873 9.695557 9.128591 9.997908 3.444290 3.443099 8.630922 7.881921 2.182251 2.180791 1.095628 5.571158 7.212943 6.895675 5.118446 5.891337 5.948479 6.354102 5.411825 7.241186 10.524916 9.623950 11.033142 4.353773 4.347213 8.646458 8.869478 9.535522 8.131005 7.235236 8.862795 2.513703 2.512861 0.000000 0.2661457 0.2089559 0.1267352 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= 267 268 268 268 268 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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= 17020 NPrTT= 86457 LenC2= 14811 LenP2D= 46155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.34D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 266 266 267 267 267 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -975.523539011465 -975.402831793784 0.120707217681 -975.771041551650 -0.368209757866 -975.780916061222 -0.009874509572 -975.938139948059 -0.157223886837 -975.947420789690 -0.009280841631 -975.950133150290 -0.002712360600 -975.950393902135 -0.000260751845 -975.950411690805 -0.000017788670 -975.950456067499 -0.000044376694 -975.950460899106 -0.000004831607 -975.950458217654 0.000002681452 -975.950462907523 -0.000004689869 -975.950463356880 -0.000000449357 -975.950463371986 -0.000000015105 -975.950463372325 -0.000000000340 -975.950463372392 -0.000000000067 -975.950463372386 0.000000000006 -975.950463372 18 9.716282115466e+02 -6.075398347395e+03 2.225271716512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250482 IEndB= 250482 NGot= 402653184 MDV= 402495795 LenX= 402495795 LenY= 402419178 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. -1.29249907e-01 -1.55373201e+00 4.82810457e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 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 1 1 1 1 -0.020027805 0.079750025 -0.005758198 -0.002979619 0.007857442 0.015416406 0.028223370 -0.009373570 -0.015393461 -0.007736880 0.004551869 0.016038563 -0.000674729 0.008761473 -0.016456162 -0.019268814 0.008975645 0.003379472 0.003072583 -0.001041319 0.006555829 -0.016297340 -0.010733486 -0.004621814 0.001959100 -0.004524897 0.001979638 0.015593125 -0.077099408 -0.003797840 -0.002626822 -0.001731945 -0.011810808 -0.004041598 -0.006558986 -0.001454884 0.005456539 0.001037242 -0.010020542 0.004087103 0.010902109 0.000574704 0.008657823 -0.008887080 0.001853219 0.008930183 0.007684205 0.002272903 0.004976677 0.001451544 0.004931587 0.000485760 -0.000458269 -0.003159327 0.008360833 -0.008238801 -0.016518565 0.006691127 -0.004885328 -0.016347839 -0.000109806 -0.001571779 0.010039949 -0.008407920 -0.003782828 -0.007132847 -0.008872100 -0.005287932 0.002499305 0.003351829 0.004300429 0.001096668 0.001736104 -0.007977361 0.008117772 -0.000977447 -0.000124155 -0.002580922 -0.001314491 0.000266034 -0.000998550 -0.002100206 0.006602310 0.002440500 0.000814160 0.002463191 0.006612313 -0.000965638 0.003451989 0.004198876 0.001207818 0.002197295 0.001096258 -0.000004628 -0.006491784 0.001069170 0.000143727 0.002811380 -0.000208366 0.002031660 -0.001876944 0.000814114 0.004238871 0.001490509 0.001315379 0.002979282 0.001913115 0.001912706 0.001494521 0.001644966 -0.005248536 -0.002188453 0.002725628 0.002058837 -0.002732438 0.001628894 0.011994815 -0.002660647 0.001412077 -0.001212089 -0.000249623 0.002445686 0.011089667 -0.001654905 -0.002956630 0.000536877 -0.000134909 0.002235135 -0.000574885 -0.000600355 -0.001154719 0.004651938 -0.003564789 -0.001323245 -0.002854073 -0.004300233 -0.002479728 0.001602244 0.079750025 0.011685875 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -975.966179948341 -975.966211258002 -0.000031309661 -975.966389791776 -0.000178533774 -975.966395291330 -0.000005499555 -975.966393853833 0.000001437498 -975.966396048371 -0.000002194538 -975.966396403405 -0.000000355034 -975.966396412658 -0.000000009253 -975.966396413072 -0.000000000414 -975.966396413102 -0.000000000030 -975.966396413103 -0.000000000001 -975.966396413 11 9.709986824711e+02 -6.032317849684e+03 2.203977184479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250482 IEndB= 250482 NGot= 402653184 MDV= 402495795 LenX= 402495795 LenY= 402419178 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 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 V V V V V V -18.718366 -14.071294 -14.056846 -13.980421 -9.985445 -9.960237 -9.953595 -9.929612 -9.928390 -9.919028 -9.918718 -9.917961 -9.917304 -9.917210 -9.916101 -9.915066 -9.914088 -9.912174 -9.910976 -9.906032 -9.902765 -9.891814 -9.889623 -0.967312 -0.910151 -0.825826 -0.803239 -0.793070 -0.773217 -0.729381 -0.700219 -0.686165 -0.685697 -0.676901 -0.634804 -0.623623 -0.621597 -0.577977 -0.560540 -0.558207 -0.547730 -0.544431 -0.514245 -0.499996 -0.479134 -0.469880 -0.460856 -0.444613 -0.429880 -0.424138 -0.415257 -0.412205 -0.404162 -0.403089 -0.397491 -0.394042 -0.384860 -0.382985 -0.375158 -0.373081 -0.370670 -0.351729 -0.344331 -0.334506 -0.332306 -0.329217 -0.326716 -0.319663 -0.316008 -0.313623 -0.310408 -0.309854 -0.305762 -0.293295 -0.289532 -0.283499 -0.238231 -0.234957 -0.229794 -0.222080 -0.193950 -0.170814 -0.151511 -0.063369 -0.052021 -0.050958 -0.030876 0.017557 0.053294 0.069481 0.078039 0.081305 0.083821 0.095027 0.101237 0.105623 0.109200 0.115168 0.115977 0.119130 0.122085 0.125460 0.129430 0.132766 0.133815 0.140331 0.143788 0.145725 0.154228 0.157879 0.160522 0.165944 0.168025 0.172478 0.181584 0.184089 0.190514 0.197161 0.198630 0.202017 0.209082 0.217043 0.218644 0.226674 0.235712 0.237575 0.241392 0.244378 0.255583 0.258985 0.260779 0.264587 0.273512 0.274962 0.283099 0.289474 0.292987 0.296019 0.304804 0.314238 0.317475 0.323269 0.329179 0.333619 0.336379 0.341752 0.346336 0.347107 0.352791 0.357410 0.362010 0.364583 0.367181 0.372352 0.374955 0.381479 0.382411 0.387150 0.394722 0.395753 0.400476 0.402641 0.412123 0.414802 0.421338 0.423925 0.430323 0.433910 0.441331 0.448189 0.454835 0.459516 0.466118 0.471430 0.482112 0.492169 0.506210 0.510286 0.517558 0.535349 0.553444 0.559006 0.582427 0.586775 0.602272 0.612073 0.619121 0.622666 0.631851 0.646520 0.651977 0.657106 0.681767 0.689680 0.691462 0.703715 0.708977 0.714818 0.745594 0.765393 0.783943 0.800932 0.809922 0.834317 0.855586 0.874441 0.879829 0.899867 0.903095 0.912994 0.928055 0.937271 0.941325 0.945842 0.957836 0.964088 0.972462 0.979869 0.992514 1.005573 1.026257 1.040053 1.045671 1.051367 1.061302 1.061874 1.079837 1.098252 1.116365 1.134636 1.136639 1.150871 1.160011 1.165962 1.192680 1.204796 1.211711 1.221812 1.257498 1.270713 1.289710 1.300965 1.317459 1.332264 1.346089 1.390195 1.423655 1.461513 1.481382 1.500811 1.563098 1.614512 1.749549 22.281747 22.312985 22.504138 22.509527 22.526099 22.545608 22.562594 22.576270 22.601587 22.606802 22.609663 22.637139 22.651845 22.670821 22.676535 22.687540 22.693223 22.767283 22.781625 31.495425 31.531426 31.548350 41.596367 29.117824 22.046392 22.046124 22.050306 15.955695 15.956540 15.952933 15.955153 15.957637 15.955376 15.955416 15.955786 15.956262 15.955038 15.956509 15.954601 15.958900 15.954704 15.951646 15.956245 15.957788 15.957489 15.956680 1.919433 2.534609 1.735782 1.818590 1.511944 1.661849 1.493172 1.641957 1.607049 1.586690 1.679002 1.592855 1.433561 1.674776 1.539920 1.477086 1.517987 1.507511 1.542270 1.405811 1.405873 1.123181 1.296067 1.498619 1.278910 1.294560 1.083555 1.267282 1.320287 1.260768 1.252505 1.299894 1.214206 1.205290 1.255434 1.268751 1.296592 1.309462 1.204891 1.932370 1.146130 1.243406 1.204588 1.266883 1.417142 1.242971 1.444136 1.183649 1.444530 1.388407 1.370406 1.307343 1.356192 1.137621 1.207208 1.311801 1.480957 2.340149 1.960730 1.673697 1.628906 1.389818 1.395851 1.575376 1.952012 2.518441 1.382214 1.206409 1.341510 1.171077 1.364616 1.223483 1.392512 1.509751 1.401797 1.316059 1.472524 1.170183 1.385684 1.301062 1.241138 1.191522 1.246413 1.293457 1.188940 1.421858 1.353771 1.508969 1.444114 1.033676 1.346525 1.283417 1.148103 1.421492 1.223135 1.182862 1.253068 1.577538 1.549418 1.215590 1.244029 1.342117 1.837740 1.497424 1.401573 1.395555 1.499673 1.440788 1.398185 1.311905 1.536180 1.355286 1.658096 1.667783 1.489600 1.673907 1.738823 1.668629 1.483327 1.516232 1.633810 1.750250 1.759851 1.789428 1.749065 1.780360 1.749547 1.992340 1.544832 1.675425 1.424240 1.638916 2.283752 2.084360 1.968093 1.892594 1.750818 2.019187 1.818400 1.881377 1.974496 1.906086 2.125680 1.972342 2.095044 2.195564 1.918563 2.130320 2.054093 1.984392 1.896351 1.895022 2.098646 2.225892 1.964132 1.910934 1.955317 2.034548 2.681431 2.059988 2.313484 2.136194 2.420400 3.048020 2.304474 2.409048 2.019851 2.267665 2.037558 2.373975 2.360944 2.268750 2.456359 2.657631 2.644791 2.425230 2.444089 2.442479 2.492539 2.527623 2.507014 2.581158 2.840119 2.824797 2.892339 2.770579 2.764315 2.902392 2.963636 2.784887 2.954496 2.803448 2.902314 2.960083 2.894009 2.866082 2.920508 3.002965 2.805581 2.878222 2.670703 2.786263 2.822181 2.785406 2.743968 2.700900 2.583852 2.630124 2.587704 2.660908 2.761172 2.607207 2.747532 2.747334 2.702686 2.776161 2.797415 2.799718 2.816219 3.037771 2.759875 2.966715 2.936552 3.294448 2.939127 3.494897 3.417141 3.454709 4.153695 5.196607 57.410051 57.408658 57.403008 57.408411 57.407239 57.405636 57.398492 57.402093 57.403522 57.399139 57.401599 57.399467 57.387319 57.396398 57.394989 57.383640 57.395917 57.381929 57.384420 80.078065 80.072647 80.064331 105.842496 9.709986824711D+02 PT8490.300S Sat Oct 7 13:51:42 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O 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 H H H H -0.217346 -0.172755 -0.161614 -0.103282 -0.388226 0.342385 -0.425399 0.041729 -0.574717 0.105501 -0.356004 -0.358734 0.514119 -0.357680 -0.213228 -0.244485 -0.379419 -0.467424 -0.670483 -0.616153 -0.229192 -0.222363 -0.247252 0.234752 0.277317 0.239181 0.232962 0.236563 0.256491 0.193293 0.210668 0.244320 0.265178 0.230204 0.234716 0.254247 0.244590 0.295272 0.193163 0.217454 0.195205 0.221529 0.224944 0.233091 0.232379 0.234499 0.00000 -9.96024 -9.95360 -9.92961 -9.92839 -9.91903 -9.91872 -9.91796 -9.91730 -9.91721 -9.91610 -9.91507 -9.91409 -9.91217 -9.91098 -9.90603 -9.90276 -9.89181 -9.88962 -0.96731 -0.91015 -0.82583 -0.80324 -0.79307 -0.77322 -0.72938 -0.70022 -0.68616 -0.68570 -0.67690 -0.63480 -0.62362 -0.62160 -0.57798 -0.56054 -0.55821 -0.54773 -0.54443 -0.51425 -0.50000 -0.47913 -0.46988 -0.46086 -0.44461 -0.42988 -0.42414 -0.41526 -0.41220 -0.40416 -0.40309 -0.39749 -0.39404 -0.38486 -0.38299 -0.37516 -0.37308 -0.37067 -0.35173 -0.34433 -0.33451 -0.33231 -0.32922 -0.32672 -0.31966 -0.31601 -0.31362 -0.31041 -0.30985 -0.30576 -0.29329 -0.28953 -0.28350 -0.23823 -0.23496 -0.22979 -0.22208 -0.19395 -0.17081 -0.15151 -0.06337 -0.05202 -0.05096 -0.03088 0.01756 0.05329 0.06948 0.07804 0.08130 0.08382 0.09503 0.10124 0.10562 0.10920 0.11517 0.11598 0.11913 0.12209 0.12546 0.12943 0.13277 0.13382 0.14033 0.14379 0.14573 0.15423 0.15788 0.16052 0.16594 0.16803 0.17248 0.18158 0.18409 0.19051 0.19716 0.19863 0.20202 0.20908 0.21704 0.21864 0.22667 0.23571 0.23757 0.24139 0.24438 0.25558 0.25898 0.26078 0.26459 0.27351 0.27496 0.28310 0.28947 0.29299 0.29602 0.30480 0.31424 0.31748 0.32327 0.32918 0.33362 0.33638 0.34175 0.34634 0.34711 0.35279 0.35741 0.36201 0.36458 0.36718 0.37235 0.37495 0.38148 0.38241 0.38715 0.39472 0.39575 0.40048 0.40264 0.41212 0.41480 0.42134 0.42393 0.43032 0.43391 0.44133 0.44819 0.45484 0.45952 0.46612 0.47143 0.48211 0.49217 0.50621 0.51029 0.51756 0.53535 0.55344 0.55901 0.58243 0.58678 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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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13251 0.85920 0.96973 0.86490 1.26980 1.02716 1.08144 0.43827 0.23757 0.40428 1.15933 0.83089 0.83231 0.73053 0.97265 0.85955 1.19205 0.11434 0.05095 0.42723 1.15928 0.83085 0.82557 0.78079 0.98238 0.88598 1.16057 0.08934 0.06741 0.35001 1.15940 0.83095 0.83193 0.73311 0.93561 0.90264 1.16931 0.09768 0.07772 0.36075 1.17429 0.81420 0.73454 0.64593 0.74247 0.98264 0.91967 0.03480 0.18722 0.12519 1.17432 0.81387 0.76448 0.33964 0.83089 0.94993 0.81858 -0.09094 -0.12884 0.19523 1.17427 0.81416 0.72384 0.64171 0.87459 0.92645 0.86664 0.07199 0.20890 0.11818 1.17425 0.81387 0.74594 0.48768 0.92031 0.89137 0.83324 -0.00058 -0.14349 0.22624 1.17427 0.81409 0.72842 0.72317 0.93144 0.84259 0.88355 0.17694 0.12290 0.18804 1.17446 0.81396 0.78407 0.19841 0.88004 0.85462 0.78155 0.14012 0.07950 0.17637 1.17437 0.81420 0.73126 0.62239 0.89417 0.82885 0.89447 0.10323 0.09288 0.19341 1.17432 0.81414 0.74707 0.51606 0.90094 0.92955 0.80548 0.03809 0.16951 0.25702 1.17440 0.81398 0.75800 0.37947 0.85535 0.80963 0.91792 -0.04622 0.10591 -0.25933 1.17440 0.81403 0.75529 0.55151 0.90242 0.95574 0.74840 0.05775 0.17017 0.21388 1.17444 0.81414 0.75743 0.52868 0.91489 0.92333 0.75506 0.07784 0.03185 0.23249 1.17439 0.81419 0.75183 0.52913 0.92665 0.90120 0.78373 0.14149 -0.02502 0.25158 1.17438 0.81403 0.75144 0.55661 0.88166 0.81446 0.91930 0.17176 0.18189 0.11191 1.17438 0.81406 0.74996 0.56062 0.86710 0.81590 0.93197 0.11668 0.20195 0.20887 1.17428 0.81434 0.73104 0.70634 0.92755 0.84340 0.90818 0.20297 0.13706 0.20145 1.17431 0.81432 0.73514 0.67740 0.80100 0.93906 0.93042 0.09369 0.22677 0.21337 1.17442 0.81413 0.75548 0.52960 0.86216 0.80187 0.93888 0.04485 0.15710 0.15020 1.17442 0.81415 0.75610 0.52383 0.87530 0.80566 0.92123 0.14873 0.18592 0.01271 1.17442 0.81417 0.75566 0.53650 0.87807 0.81189 0.91165 0.14815 0.21054 0.00039 0.51506 0.26596 0.50398 0.21395 0.51317 0.24264 0.51369 0.25764 0.51014 0.24289 0.51003 0.23480 0.51066 0.29919 0.51588 0.27530 0.51450 0.24914 0.51192 0.22549 0.51560 0.25908 0.51530 0.25513 0.51323 0.22920 0.51562 0.24951 0.51048 0.20452 0.50885 0.30850 0.51317 0.27135 0.50867 0.30567 0.51399 0.26719 0.51330 0.26403 0.51570 0.25279 0.51572 0.25468 0.51547 0.25246 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O 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 H H H H -0.284848 -0.169822 -0.132163 -0.099095 -0.360959 0.332847 -0.420730 0.051174 -0.585418 0.116922 -0.349227 -0.352183 0.490879 -0.343585 -0.210145 -0.249162 -0.377462 -0.441495 -0.646613 -0.605496 -0.228679 -0.218044 -0.241431 0.218975 0.282068 0.244191 0.228665 0.246963 0.255169 0.190152 0.208823 0.236359 0.262592 0.225319 0.229567 0.257568 0.234868 0.284995 0.182658 0.215487 0.185657 0.218813 0.222667 0.231515 0.229598 0.232065 0.00000 -5.79405680e-01 -1.92743632e+00 1.60497923e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4727 -4.8991 0.0408 5.1158 -121.2560 -141.9890 -133.4069 -2.6962 1.1013 3.8952 10.9613 -9.7717 -1.1896 -2.6962 1.1013 3.8952 91.0620 -39.6830 -6.9437 -14.6798 -17.1271 14.1076 1.1514 -22.1524 8.3895 2.0771 -5787.4426 -4935.2705 -608.7337 138.6126 119.9740 73.8089 -147.4684 -13.3418 -127.5313 -1605.8435 -1193.9003 -864.5830 -23.0515 5.5681 64.2725 0 -975.9663964 5.065E-9 1.479E-5 8.1494627,-7.2650212,-0.8844416,-2.0045334,0.8188115,2.8960204 C01 [X(C19H23N3O1)] -0.5794057 -1.9274363 0.0160498 @ 0.000014240 0.000007502 0.000006613 0.000009259 0.000023746 -0.000000001 -0.000009581 -0.000019334 0.000015192 -0.000002546 0.000001297 0.000033355 -0.000023191 0.000007112 0.000039020 0.000042170 -0.000040821 -0.000000707 -0.000014556 0.000002849 -0.000039922 0.000021605 0.000026556 0.000007976 -0.000002556 -0.000004714 -0.000004291 -0.000044721 0.000033295 -0.000014064 -0.000003194 0.000046405 0.000010513 -0.000023074 -0.000000708 0.000006622 -0.000001131 0.000003767 0.000008611 -0.000006863 -0.000009698 -0.000008362 0.000012703 0.000008276 -0.000003146 0.000017081 -0.000005399 0.000003243 0.000021922 0.000012300 -0.000003026 0.000011672 0.000000784 -0.000026198 -0.000038185 -0.000035126 0.000026877 0.000024628 -0.000012897 0.000038131 -0.000006285 -0.000005275 0.000007345 -0.000011464 -0.000000836 -0.000012838 -0.000014624 -0.000008412 0.000004758 0.000000123 0.000000869 -0.000007469 0.000005537 -0.000002525 -0.000007279 0.000005112 -0.000000633 0.000011450 0.000001105 -0.000004304 0.000005576 0.000001334 -0.000001185 -0.000028082 0.000009949 -0.000001834 0.000006491 0.000007693 -0.000009523 -0.000010295 -0.000008929 -0.000008413 -0.000008056 -0.000014041 -0.000005673 -0.000011176 -0.000008076 0.000012052 0.000003584 0.000008473 0.000003454 0.000000334 0.000006896 -0.000003862 0.000002187 -0.000000624 0.000002606 0.000000379 -0.000002870 0.000002248 -0.000008210 0.000016144 0.000007144 0.000003254 0.000012749 -0.000006995 -0.000009643 0.000006594 0.000002125 -0.000007909 0.000003131 -0.000003090 -0.000007462 -0.000012699 -0.000006983 -0.000008439 -0.000004304 0.000004319 -0.000006729 0.000000192 -0.000002968 0.000002686 -0.000004904 -0.000001385 -0.000008729 -0.000001893 -0.000006113 -0.000002161 286.22279999999984 AuxInfo=1/0/N:19,20,23,21,22,16,15,7,17,18,14,12,11,5,9,13,8,6,10,4,2,3,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:46O1NNNCC3CC3CC3CC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s3;s5;s6;s3;s1s2s8;s4s7;s6;s9;s8;s12;s14s15;s13;s13;s4;s4;s17;s18;s21s22;s5;s5;s7;s7;s9;s9;s11;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000179600 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H23N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.22279999999984 0 1 AuxInfo=1/0/N:19,20,23,21,22,16,15,7,17,18,14,12,11,5,9,13,8,6,10,4,2,3,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:46O1NNNCC3CC3CC3CC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s3;s5;s6;s3;s1s2s8;s4s7;s6;s9;s8;s12;s14s15;s13;s13;s4;s4;s17;s18;s21s22;s5;s5;s7;s7;s9;s9;s11;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20797.inp" -scrdir="/scratch/" chk=000179600-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 000179600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000053 0.078127 0.025507 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.608904e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1881.3755216778 276 644 276 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.22279999999984 AuxInfo=1/0/N:19,20,23,21,22,16,15,7,17,18,14,12,11,5,9,13,8,6,10,4,2,3,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:46O1NNNCC3CC3CC3CC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s3;s5;s6;s3;s1s2s8;s4s7;s6;s9;s8;s12;s14s15;s13;s13;s4;s4;s17;s18;s21s22;s5;s5;s7;s7;s9;s9;s11;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.375314 0.000000 3.568711 1.443279 0.000000 4.328520 4.277947 5.464585 0.000000 2.939414 1.470157 2.550991 2.969715 0.000000 3.596119 2.277612 1.406733 6.464413 3.671148 0.000000 3.454334 2.518251 3.335632 2.526989 1.545898 4.346465 0.000000 2.504936 2.289614 2.313438 6.141503 3.692747 1.424359 4.322689 0.000000 4.819272 2.504197 1.476538 6.003825 3.122828 2.538747 4.051234 3.656846 0.000000 1.271806 1.419060 2.357834 4.745407 2.534377 2.347670 3.246512 1.474030 3.672621 0.000000 4.493335 3.866819 4.768280 1.483623 2.555901 5.856026 1.543407 5.782960 5.255124 4.569678 0.000000 4.901079 3.667748 2.548901 7.837509 5.017399 1.415167 5.616425 2.473960 3.190106 3.696927 7.136103 0.000000 5.726780 3.370492 2.526583 5.911017 3.430081 3.721564 3.935617 4.834168 1.528166 4.683441 4.905110 4.283339 0.000000 3.243468 3.679580 3.645136 7.284850 5.044609 2.465242 5.564711 1.409955 4.919845 2.623926 7.001568 2.881268 6.127913 0.000000 5.285678 4.634123 3.768568 8.743601 6.058213 2.413676 6.601038 2.801120 4.559393 4.252843 8.138410 1.410785 5.687147 2.459593 0.000000 4.621828 4.650329 4.201405 8.513426 6.080086 2.812257 6.588372 2.422687 5.275723 3.850260 8.089261 2.478398 6.477286 1.410045 1.425369 0.000000 6.021940 3.852024 2.973807 6.082661 3.884441 3.983329 3.845796 5.069976 2.561334 5.009488 4.839958 4.431059 1.416556 6.275270 5.759041 6.559401 0.000000 6.707610 4.373924 3.765642 6.225318 4.111950 5.004834 4.688875 6.067546 2.549741 5.765170 5.305942 5.553654 1.416047 7.391672 6.962073 7.770272 2.442740 0.000000 3.754704 4.497068 5.802792 1.481057 3.532046 6.535288 3.028113 5.910070 6.638086 4.507551 2.479251 7.920058 6.773786 6.844137 8.619551 8.160027 6.860821 7.308044 0.000000 5.749772 5.671567 6.805492 1.476319 4.288242 7.879722 3.831799 7.606005 7.177781 6.203465 2.446498 9.239906 6.912500 8.756037 10.190588 9.986389 7.088154 6.988170 2.452129 0.000000 7.197647 5.100206 4.361599 6.551621 4.851121 5.381038 4.540346 6.429139 3.859135 6.280129 5.192261 5.767747 2.454975 7.621713 7.065101 7.892540 1.412439 2.821595 7.469816 7.338413 0.000000 7.783189 5.507692 4.938013 6.687155 5.038014 6.177754 5.276763 7.244312 3.853312 6.900682 5.632254 6.670841 2.456940 8.566758 8.077702 8.926451 2.824343 1.413618 7.885572 7.244504 2.445004 0.000000 8.003063 5.815882 5.181612 6.844244 5.360774 6.337833 5.214722 7.402584 4.368337 7.125948 5.581770 6.764641 2.841245 8.670779 8.125746 8.983528 2.451036 2.449565 7.964077 7.418138 1.414808 1.413817 0.000000 3.955341 2.114389 2.742954 3.389733 1.104075 4.063249 2.198120 4.392325 2.744882 3.416264 2.875896 5.284292 2.799455 5.790929 6.472151 6.693805 3.511458 3.183090 4.285433 4.467866 4.372188 4.115796 4.633692 0.000000 2.670227 2.072458 3.395721 2.527604 1.102989 4.342149 2.168572 4.071039 3.977887 2.700026 2.714700 5.735274 4.420372 5.317053 6.653183 6.490177 4.974204 4.948961 2.951584 3.827771 5.904284 5.885739 6.314846 1.780905 0.000000 2.886822 2.671785 3.576241 2.860585 2.166769 4.269374 1.105150 3.952650 4.607113 2.892287 2.187531 5.540341 4.704935 5.023622 6.328885 6.120332 4.495180 5.624920 2.788578 4.244653 5.271160 6.265690 6.113130 3.090258 2.555050 0.000000 4.218910 2.867592 3.194698 3.459190 2.190158 4.245736 1.106206 4.519460 3.767196 3.745649 2.168734 5.345487 3.349431 5.764204 6.416070 6.601088 2.945077 4.189282 4.049591 4.602505 3.536683 4.627688 4.349805 2.506582 3.086874 1.781554 0.000000 5.498688 3.338885 2.078866 7.089703 4.173740 2.574549 5.065298 3.884079 1.106424 4.274635 6.327024 2.707907 2.162841 4.947622 4.064827 5.009685 3.022926 3.087975 7.660806 8.281579 4.286116 4.333528 4.820398 3.845927 4.994174 5.524726 4.708917 0.000000 4.823448 2.627314 2.122721 5.863599 3.074837 3.142836 4.310174 4.013922 1.108708 3.807191 5.344847 3.902575 2.178851 5.284549 5.175461 5.761228 3.450997 2.666528 6.558738 6.963836 4.621874 4.071250 4.872906 2.535501 3.692588 4.936827 4.260008 1.773549 0.000000 5.117647 4.676287 5.474034 2.165042 3.514059 6.470536 2.176366 6.372777 6.043195 5.246489 1.122865 7.687344 5.570387 7.502731 8.632978 8.560082 5.237451 6.027734 2.788963 2.783140 5.407938 6.179600 5.887948 3.890157 3.737411 2.486335 2.497263 7.071605 6.270792 0.000000 5.290439 4.251657 4.975656 2.100746 2.854023 6.216524 2.178221 6.355423 5.147489 5.204301 1.108510 7.436165 4.561952 7.659479 8.562222 8.668088 4.586910 4.688779 3.409176 2.591799 4.748011 4.849415 4.880727 2.732654 3.119923 3.094765 2.462191 6.229444 5.172812 1.790648 0.000000 5.797305 4.229775 2.890486 8.316050 5.438714 2.202046 6.019044 3.476475 3.053318 4.548375 7.493555 1.095051 3.939949 3.976115 2.181829 3.468837 4.067718 5.131375 8.560701 9.658398 5.314683 6.168364 6.248808 5.507346 6.260504 6.099183 5.589367 2.296286 3.864505 8.039444 7.651889 0.000000 3.099698 4.216362 4.484291 7.344064 5.449342 3.453298 5.905790 2.172058 5.810044 2.923564 7.236453 3.975938 7.002377 1.094827 3.463615 2.194379 7.146946 8.235120 6.699007 8.794178 8.466870 9.406040 9.512197 6.307923 5.535143 5.226971 6.256194 5.937597 6.078480 7.699831 7.999394 5.070830 0.000000 6.377228 5.670644 4.692047 9.795901 7.076939 3.409489 7.594194 3.896976 5.299446 5.347323 9.134754 2.165300 6.347714 3.444726 1.095956 2.181306 6.365997 7.583521 9.695591 11.234920 7.599642 8.646726 8.656968 7.424356 7.709548 7.344330 7.325578 4.634574 5.946147 9.600967 9.518876 2.498218 4.363408 0.000000 5.395564 5.691431 5.295421 9.431048 7.107174 3.906813 7.572459 3.421575 6.356915 4.780376 9.055337 3.458723 7.557426 2.177200 2.183019 1.094816 7.601616 8.851408 8.968812 10.905940 8.911944 10.001374 10.031724 7.758701 7.459267 7.025298 7.606090 6.040843 6.823361 9.483425 9.682810 4.357303 2.538353 2.498979 0.000000 5.564636 3.607967 2.655039 6.174014 3.907888 3.384714 3.729501 4.418073 2.756860 4.530740 4.936187 3.776641 2.172398 5.512219 4.999254 5.748078 1.096189 3.432757 6.730536 7.312088 2.183381 3.920451 3.446930 3.838224 5.004405 4.121718 2.819107 3.110705 3.785671 5.236670 4.924623 3.536813 6.382975 5.616244 6.755059 0.000000 6.830055 4.556909 4.076827 6.433214 4.315321 5.279165 5.177034 6.276546 2.749588 5.928094 5.734018 5.853136 2.180075 7.592449 7.230592 8.000123 3.438613 1.097658 7.532299 7.149551 3.919238 2.177638 3.442070 3.305412 4.974260 6.117747 4.878461 3.230547 2.425863 6.583864 5.101406 5.472476 8.405980 7.861407 9.072502 4.339696 0.000000 2.675452 3.703528 5.040654 2.138405 3.034381 5.621800 2.718100 4.883862 6.028646 3.497952 2.779912 7.001117 6.361423 5.762784 7.618150 7.095667 6.472678 7.058958 1.103448 3.406032 7.256833 7.787323 7.881117 3.974734 2.477556 2.230653 3.769732 6.987561 5.992898 3.208440 3.772490 7.714762 5.596459 8.700412 7.885368 6.223055 7.280100 0.000000 4.397246 5.202407 6.407424 2.175813 4.291985 7.080916 3.424305 6.446140 7.314151 5.143985 2.783082 8.414749 7.333881 7.294683 9.063345 8.577717 7.216273 7.927308 1.120205 2.828449 7.711320 8.383578 8.284890 5.064805 3.902753 3.013862 4.286737 8.319590 7.365806 2.624057 3.775102 9.054288 7.112992 10.115613 9.341309 7.007422 8.271005 1.806593 0.000000 4.188171 5.191295 6.573110 2.116641 4.269045 7.262749 4.029129 6.536100 7.372154 5.099381 3.420560 8.665411 7.603739 7.396363 9.310646 8.761730 7.815980 8.055163 1.104559 2.629978 8.451777 8.676308 8.866123 4.963151 3.469274 3.817900 5.085153 8.388710 7.160187 3.779667 4.209812 9.348551 7.142114 10.400935 9.525578 7.722909 8.160272 1.778736 1.800047 0.000000 6.365041 6.384294 7.466496 2.179400 5.034320 8.504792 4.268679 8.214461 7.909227 6.851824 2.796673 9.839212 7.535140 9.315545 10.760350 10.535914 7.520781 7.659860 2.798383 1.120845 7.640418 7.780063 7.772502 5.279055 4.692012 4.556599 4.922485 9.006035 7.811199 2.667381 3.023561 10.256506 9.323741 11.792625 11.429120 7.688763 7.938185 3.840938 2.717147 3.049739 0.000000 6.324840 5.852003 6.853490 2.123252 4.395819 8.049843 4.067705 7.956519 6.998050 6.601633 2.668804 9.366603 6.578353 9.197878 10.425639 10.360656 6.827162 6.445028 3.406511 1.105365 6.952029 6.579517 6.835057 4.297367 4.062695 4.720004 4.679963 8.101349 6.734623 3.117476 2.328636 9.672102 9.347132 11.439722 11.332934 7.211693 6.567109 4.235713 3.839058 3.635864 1.799664 0.000000 5.969973 6.170192 7.408949 2.120891 4.859944 8.421520 4.633501 8.026881 7.800913 6.573435 3.401257 9.813875 7.683411 9.115799 10.704724 10.404621 7.981673 7.729852 2.679576 1.104741 8.317096 8.078223 8.367466 5.073948 4.179800 4.947465 5.511464 8.894575 7.468294 3.800828 3.594395 10.294228 9.057424 11.771893 11.287470 8.195535 7.766137 3.642016 3.175029 2.378175 1.798667 1.788917 0.000000 7.660187 5.738796 5.016279 6.984804 5.509959 5.892674 4.933022 6.879361 4.735373 6.788590 5.545263 6.201844 3.445466 7.978638 7.397394 8.201628 2.175981 3.917410 7.807495 7.749112 1.095823 3.438996 2.179867 5.183480 6.567615 5.525465 3.848403 5.106545 5.582784 5.544879 5.198540 5.766685 8.798153 7.880163 9.168620 2.513271 5.015051 7.615093 7.898114 8.843037 7.906115 7.431473 8.779242 0.000000 8.615693 6.371129 5.888675 7.206169 5.797777 7.147017 6.095478 8.192416 4.725976 7.784152 6.259279 7.643725 3.447244 9.530467 9.053909 9.907730 3.920042 2.177676 8.500053 7.586877 3.439487 1.095717 2.179585 4.793050 6.534986 7.133888 5.533620 5.176946 4.758679 6.826611 5.359209 7.119215 10.354427 9.609273 10.985240 5.016120 2.503837 8.492666 9.030963 9.218098 8.141213 6.798341 8.369711 4.346690 0.000000 8.966993 6.840795 6.249206 7.465723 6.292116 7.391143 6.001094 8.439670 5.463861 8.136979 6.180385 7.787534 3.936873 9.695558 9.128591 9.997908 3.444290 3.443099 8.630922 7.881921 2.182251 2.180792 1.095629 5.571158 7.212944 6.895675 5.118446 5.891337 5.948480 6.354102 5.411825 7.241186 10.524917 9.623951 11.033142 4.353773 4.347214 8.646458 8.869478 9.535523 8.131006 7.235237 8.862796 2.513703 2.512862 0.000000 C19H23N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.22279999999984 AuxInfo=1/0/N:19,20,23,21,22,16,15,7,17,18,14,12,11,5,9,13,8,6,10,4,2,3,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:46O1NNNCC3CC3CC3CC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2;s3;s5;s6;s3;s1s2s8;s4s7;s6;s9;s8;s12;s14s15;s13;s13;s4;s4;s17;s18;s21s22;s5;s5;s7;s7;s9;s9;s11;s11;s12;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2661457 0.2089559 0.1267352 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= 17020 NPrTT= 86457 LenC2= 14811 LenP2D= 46155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.34D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 266 266 267 267 267 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -975.521895230184 -974.807521387664 0.714373842520 -975.624490064094 -0.816968676430 -975.947066598061 -0.322576533967 -975.956442897637 -0.009376299576 -975.965313551405 -0.008870653768 -975.966076741852 -0.000763190447 -975.966179000024 -0.000102258172 -975.966195886697 -0.000016886673 -975.966344107525 -0.000148220828 -975.966347921499 -0.000003813974 -975.966347578094 0.000000343406 -975.966351696854 -0.000004118760 -975.966351843543 -0.000000146690 -975.966351853970 -0.000000010427 -975.966351854821 -0.000000000850 -975.966351854869 -0.000000000048 -975.966351854905 -0.000000000036 -975.966351855 18 9.709990012186e+02 -6.032318557305e+03 2.203977682553e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250942 IEndB= 250942 NGot= 402653184 MDV= 402495335 LenX= 402495335 LenY= 402418718 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652444 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= 760000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 4.81D+02 1.31D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 2.65D+02 3.12D+00. 138 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 7.22D-01 6.61D-02. 138 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 3.66D-04 1.83D-03. 81 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 3.46D-08 1.45D-05. 10 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 2.98D-12 1.36D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 1.45D-15 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 646 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.883 29.346 243.516 -14.750 0.190 161.610 467.170 63.018 471.253 -42.368 -3.597 313.993 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8387.500S Sat Oct 7 14:27:01 2017 -18.71837 -14.07131 -14.05684 -13.98040 -9.98544 -9.96023 -9.95359 -9.92960 -9.92840 -9.91902 -9.91871 -9.91794 -9.91728 -9.91721 -9.91610 -9.91505 -9.91409 -9.91217 -9.91097 -9.90603 -9.90276 -9.89181 -9.88962 -0.96731 -0.91015 -0.82582 -0.80324 -0.79306 -0.77321 -0.72938 -0.70022 -0.68616 -0.68570 -0.67690 -0.63480 -0.62362 -0.62159 -0.57798 -0.56054 -0.55820 -0.54773 -0.54443 -0.51424 -0.49999 -0.47912 -0.46988 -0.46086 -0.44461 -0.42988 -0.42414 -0.41525 -0.41220 -0.40416 -0.40309 -0.39749 -0.39404 -0.38486 -0.38298 -0.37515 -0.37308 -0.37067 -0.35173 -0.34433 -0.33450 -0.33230 -0.32920 -0.32671 -0.31966 -0.31601 -0.31362 -0.31041 -0.30985 -0.30576 -0.29330 -0.28953 -0.28350 -0.23823 -0.23496 -0.22979 -0.22208 -0.19395 -0.17081 -0.15150 -0.06337 -0.05202 -0.05095 -0.03088 0.01756 0.05330 0.06949 0.07805 0.08131 0.08385 0.09505 0.10124 0.10563 0.10920 0.11517 0.11599 0.11913 0.12209 0.12546 0.12944 0.13277 0.13382 0.14034 0.14379 0.14573 0.15422 0.15788 0.16052 0.16595 0.16802 0.17248 0.18159 0.18409 0.19052 0.19717 0.19864 0.20203 0.20909 0.21705 0.21866 0.22669 0.23573 0.23758 0.24140 0.24438 0.25560 0.25900 0.26078 0.26460 0.27354 0.27498 0.28318 0.28950 0.29300 0.29604 0.30483 0.31424 0.31750 0.32328 0.32918 0.33362 0.33638 0.34177 0.34631 0.34711 0.35281 0.35742 0.36205 0.36460 0.36718 0.37236 0.37507 0.38148 0.38242 0.38717 0.39474 0.39578 0.40052 0.40276 0.41214 0.41479 0.42139 0.42394 0.43036 0.43393 0.44135 0.44819 0.45486 0.45951 0.46612 0.47142 0.48212 0.49218 0.50623 0.51029 0.51758 0.53535 0.55345 0.55901 0.58244 0.58677 0.60230 0.61208 0.61913 0.62268 0.63187 0.64654 0.65199 0.65715 0.68178 0.68968 0.69147 0.70371 0.70898 0.71483 0.74559 0.76539 0.78395 0.80091 0.80991 0.83430 0.85557 0.87443 0.87982 0.89987 0.90309 0.91299 0.92806 0.93728 0.94132 0.94584 0.95782 0.96408 0.97247 0.97986 0.99251 1.00558 1.02627 1.04005 1.04568 1.05139 1.06131 1.06189 1.07987 1.09826 1.11637 1.13464 1.13664 1.15089 1.16001 1.16597 1.19268 1.20480 1.21170 1.22181 1.25751 1.27072 1.28972 1.30098 1.31745 1.33227 1.34609 1.39020 1.42365 1.46152 1.48139 1.50083 1.56310 1.61453 1.74959 22.28175 22.31300 22.50414 22.50953 22.52611 22.54562 22.56259 22.57627 22.60159 22.60680 22.60967 22.63714 22.65185 22.67083 22.67654 22.68754 22.69323 22.76730 22.78163 31.49543 31.53144 31.54834 41.59637 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O 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 H H H H -0.284850 -0.169872 -0.132283 -0.099062 -0.360943 0.332776 -0.420788 0.051209 -0.585239 0.116966 -0.349141 -0.352172 0.490980 -0.343551 -0.210187 -0.249210 -0.377380 -0.441650 -0.646734 -0.605525 -0.228593 -0.218147 -0.241397 0.218996 0.282063 0.244201 0.228663 0.246930 0.255162 0.190142 0.208811 0.236357 0.262580 0.225334 0.229588 0.257587 0.234851 0.285046 0.182676 0.215495 0.185674 0.218818 0.222673 0.231480 0.229636 0.232030 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 -0.284850 -0.169872 -0.132283 -0.099062 0.140116 0.332776 0.052076 0.051209 -0.083147 0.116966 0.049812 -0.115815 0.490980 -0.080971 0.015147 -0.019622 -0.119793 -0.206798 0.036483 0.021640 0.002887 0.011488 -0.009367 0.00000 2.95327993e-01 1.98637130e+00 1.35925397e-01 2.83882712e+02 2.93459505e+01 2.43515664e+02 -1.47498960e+01 1.90422308e-01 1.61610297e+02 -8.9022 -4.5642 -0.0004 -0.0002 0.0003 4.9993 18.4705 22.6794 32.9237 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3532 22.4166 32.8973 34.5511 40.8595 51.8206 82.0073 103.8329 129.8761 152.0384 175.2086 198.6884 211.9206 218.1388 230.0917 272.4145 290.0941 291.8943 302.8743 320.2224 331.1447 341.4660 387.8716 403.7211 419.5375 428.3330 456.0133 477.2339 535.1096 545.9689 558.6457 591.8347 613.8199 621.9979 657.5192 665.2860 702.9827 710.8404 730.7392 748.4002 752.9239 767.0123 781.1273 802.6522 820.8795 857.2022 860.0606 876.7701 886.4307 920.8560 951.4559 958.2694 982.2137 983.8044 990.1112 993.5380 1001.1799 1006.8462 1019.8054 1026.1551 1040.1186 1053.2325 1072.7813 1081.8663 1084.8674 1091.8157 1101.8361 1134.8010 1139.4680 1165.8622 1172.9583 1185.1593 1188.6312 1201.8917 1206.3682 1228.5750 1247.0809 1264.8669 1269.0417 1272.0891 1299.5815 1308.3758 1315.4390 1323.6236 1351.7193 1360.3280 1365.4763 1368.0592 1388.1447 1411.9985 1420.3132 1441.7248 1443.1532 1452.0535 1457.9330 1458.7876 1460.8463 1465.1111 1470.7783 1473.7442 1476.6807 1483.9834 1486.9058 1497.0896 1592.5543 1595.8046 1614.9869 1617.3911 1628.5144 2824.8913 2843.8272 2861.1316 2971.4793 2995.8918 3004.8178 3014.5096 3026.2347 3030.4370 3031.6501 3058.6872 3074.2809 3084.7748 3092.9927 3114.2489 3125.8735 3129.7291 3137.4675 3143.9648 3148.2489 3154.4078 3165.1664 3170.2571 4.2662 3.9542 4.6458 3.8200 3.4397 4.3217 3.2089 3.7622 4.6550 5.7121 4.6572 4.0554 1.7221 4.1447 1.1719 1.5750 2.7659 2.3886 3.4254 2.7666 3.6620 2.0086 4.6909 2.8442 2.3782 2.8822 2.9366 4.0177 4.1793 5.2590 5.7468 4.5871 6.0785 4.4714 5.3198 5.3617 3.1419 2.3164 1.7679 1.8295 1.8507 2.2932 2.7786 3.4526 3.3441 1.3814 1.2688 1.8281 2.7356 1.5470 1.3760 2.4596 1.3899 1.3188 5.4898 2.0535 1.7726 2.7560 1.9523 2.1452 1.5407 2.3286 2.3175 1.8488 1.6021 1.6107 1.9706 1.8714 1.5086 1.2054 1.0557 1.1187 1.9919 2.4028 2.2311 1.5287 1.7040 1.7554 2.7647 2.0078 1.6841 1.4201 1.2348 1.4191 1.4778 1.5799 1.7385 1.6951 4.5313 5.7449 1.1442 2.0028 1.1710 1.1250 1.2635 2.1885 1.0533 1.0913 3.0741 1.0928 1.0600 2.1968 1.0561 1.0551 7.4371 6.1882 6.3229 9.4005 8.0573 1.0699 1.0574 1.0567 1.0614 1.0848 1.0627 1.0714 1.0629 1.0742 1.0974 1.1001 1.1009 1.1014 1.1036 1.0880 1.0859 1.0858 1.0909 1.0895 1.0959 1.0952 1.1014 1.1001 0.0008 0.0012 0.0030 0.0027 0.0034 0.0068 0.0127 0.0239 0.0463 0.0778 0.0842 0.0943 0.0456 0.1162 0.0366 0.0689 0.1371 0.1199 0.1851 0.1671 0.2366 0.1380 0.4158 0.2731 0.2466 0.3116 0.3598 0.5391 0.7051 0.9236 1.0567 0.9467 1.3494 1.0192 1.3551 1.3982 0.9148 0.6896 0.5562 0.6037 0.6182 0.7949 0.9989 1.3105 1.3276 0.5980 0.5530 0.8280 1.2665 0.7729 0.7339 1.3307 0.7900 0.7521 3.1708 1.1943 1.0468 1.6461 1.1963 1.3309 0.9820 1.5219 1.5714 1.2750 1.1109 1.1312 1.4096 1.4199 1.1540 0.9653 0.8557 0.9258 1.6581 2.0450 1.9130 1.3595 1.5614 1.6547 2.6233 1.9143 1.6758 1.4323 1.2589 1.4649 1.5909 1.7226 1.9098 1.8691 5.1445 6.7484 1.3599 2.4528 1.4369 1.3975 1.5824 2.7440 1.3243 1.3801 3.9180 1.3984 1.3618 2.8504 1.3757 1.3933 11.1132 9.2849 9.7164 14.4888 12.5900 5.0305 5.0385 5.0966 5.5218 5.7366 5.6533 5.7365 5.7351 5.8121 5.9425 6.0641 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15.2026 8.1294 1.1219 3.7231 10.0987 10.0889 31.8335 16.9907 24.8384 25.5033 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 1 1 1 1 -0.02 0.02 -0.10 -0.03 0.03 0.02 -0.04 0.02 0.07 0.02 0.11 0.03 -0.03 0.04 0.05 -0.04 -0.01 0.04 -0.07 -0.03 0.06 -0.03 -0.01 -0.03 -0.07 0.03 0.08 -0.03 0.01 -0.05 -0.06 0.04 0.10 -0.05 -0.03 0.07 0.01 -0.01 0.02 -0.03 -0.04 -0.08 -0.05 -0.05 0.03 -0.04 -0.06 -0.05 0.10 -0.01 0.01 0.00 -0.06 -0.04 0.04 0.05 -0.08 0.03 0.17 0.09 0.18 -0.05 -0.05 0.08 -0.10 -0.10 0.17 -0.10 -0.10 -0.03 0.07 0.11 -0.01 0.07 0.01 -0.06 -0.08 0.00 -0.13 -0.07 0.11 -0.06 0.06 0.17 -0.15 0.05 0.05 -0.09 -0.02 0.10 -0.08 0.09 0.18 -0.06 -0.03 0.12 -0.02 -0.04 -0.13 -0.05 -0.07 0.05 -0.04 -0.07 -0.08 0.10 0.03 0.05 -0.07 -0.07 -0.04 0.04 0.02 -0.11 0.02 -0.02 -0.09 0.09 0.12 -0.14 -0.01 0.13 0.10 0.02 0.22 0.18 0.09 0.23 0.04 0.25 -0.05 -0.05 0.07 -0.14 -0.14 0.23 -0.14 -0.15 -0.07 -0.03 0.06 -0.04 -0.04 -0.01 -0.02 -0.02 -0.04 0.04 0.08 -0.03 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