Gaussian 09 GINC-KIMIK2033 CBGUSER 000233436 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 278.2420999999998 0 1 AuxInfo=1/0/N:11,12,23,21,22,17,18,15,16,19,20,13,14,8,9,5,10,6,7,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:44NCC3C3CC3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4s6;s3;s4;s5;s1;s1;s6;s7;s8;s9;s13s15;s14s16;s10;s10;s19;s20;s21s22;s5;s5;s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14240.inp" -scrdir="/scratch/" chk=000233436.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233436 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 14 12 12 12 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 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 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 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 2 11 12 3 4 5 6 8 7 9 10 24 25 7 13 14 15 26 16 27 19 20 28 29 30 31 32 33 17 34 18 35 17 36 18 37 38 39 21 40 22 41 23 42 23 43 44 1.5019 1.4936 1.495 1.5389 1.54 1.5499 1.4256 1.3837 1.4276 1.3827 1.5043 1.1105 1.1123 1.4708 1.3872 1.3867 1.4082 1.0884 1.4093 1.0871 1.4036 1.4037 1.1005 1.1034 1.1014 1.1032 1.1008 1.1005 1.4071 1.0866 1.4073 1.0868 1.3943 1.0886 1.3931 1.0884 1.0886 1.0887 1.3972 1.0884 1.3972 1.0885 1.3984 1.0884 1.3984 1.0884 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 11 1 1 1 3 3 4 2 2 6 2 2 7 2 2 2 10 10 24 3 3 7 4 4 6 3 3 15 4 4 16 5 5 19 1 1 1 28 28 29 1 1 1 31 31 32 6 6 17 7 7 18 8 8 17 9 9 18 13 13 15 14 14 16 10 10 21 10 10 22 19 19 23 20 20 23 21 21 22 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 12 12 3 4 5 4 5 5 6 8 8 7 9 9 10 24 25 24 25 25 7 13 13 6 14 14 15 26 26 16 27 27 19 20 20 28 29 30 29 30 30 31 32 33 32 33 33 17 34 34 18 35 35 17 36 36 18 37 37 15 38 38 16 39 39 21 40 40 22 41 41 23 42 42 23 43 43 22 44 44 113.6534 112.1393 109.3098 108.8826 115.3537 108.6924 101.6415 110.4161 111.6247 110.5717 128.6959 120.7321 110.336 129.432 120.228 113.6222 109.4296 108.154 109.835 110.3233 105.1168 108.6339 120.6108 130.7553 108.8107 120.8849 130.3039 118.4674 120.7669 120.7625 118.8072 121.3281 119.8638 120.3287 120.2307 119.4283 114.7322 107.8661 110.4261 108.1336 108.4793 106.8988 109.2354 109.1793 114.5041 106.9271 108.125 108.6006 118.4367 121.0855 120.4776 118.4646 121.0673 120.4675 120.8688 119.2511 119.8802 120.8646 119.2278 119.9074 120.881 119.2502 119.8689 120.7466 119.2864 119.9666 120.173 119.9987 119.8227 120.178 119.9782 119.8392 120.2507 119.7941 119.9549 120.244 119.7979 119.9579 119.7253 120.1402 120.1341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 11 11 11 12 12 12 2 2 2 12 12 12 2 2 2 11 11 11 1 1 4 4 5 5 1 1 3 3 5 5 1 1 1 3 3 3 4 4 4 2 2 8 8 2 2 6 6 2 2 9 9 2 2 7 7 2 2 24 24 25 25 3 3 13 13 3 3 7 7 4 4 6 6 3 3 26 26 4 4 27 27 5 5 20 20 5 5 19 19 6 6 34 34 7 7 35 35 8 8 36 36 9 9 37 37 10 10 40 40 10 10 41 41 19 19 42 42 20 20 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 2 2 2 2 2 2 11 11 11 11 11 11 12 12 12 12 12 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 7 7 7 7 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 3 4 5 3 4 5 28 29 30 28 29 30 31 32 33 31 32 33 6 8 6 8 6 8 7 9 7 9 7 9 10 24 25 10 24 25 10 24 25 7 13 7 13 15 26 15 26 6 14 6 14 16 27 16 27 19 20 19 20 19 20 4 14 4 14 17 34 17 34 18 35 18 35 17 36 17 36 18 37 18 37 21 40 21 40 22 41 22 41 15 38 15 38 16 39 16 39 13 38 13 38 14 39 14 39 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 44 178.5629 65.1054 -61.1105 53.9559 -59.5015 174.2826 -72.6039 166.8317 50.3478 53.5118 -67.0526 176.4636 -62.3157 -178.9222 59.0933 170.7058 54.0993 -67.8851 -122.877 57.3217 -0.7003 179.4985 117.8658 -61.9355 117.9267 -62.8163 0.3284 179.5854 -117.369 61.888 -173.1028 63.7371 -50.2595 -53.7304 -176.8905 69.1129 58.552 -64.6081 -178.6047 0.8223 -179.1444 -179.3581 0.6751 179.2387 -1.4044 -0.5449 178.812 0.1365 179.9256 -179.1994 0.5898 -179.9523 -0.2877 -0.7586 178.906 -87.0388 94.2446 35.899 -142.8176 151.3182 -27.3984 -0.5947 179.6426 179.3676 -0.3952 -0.327 179.5273 179.7146 -0.4311 -0.0511 -179.7907 179.6872 -0.0524 0.0935 -179.9085 -179.2634 0.7345 0.4151 -179.7681 -179.2546 0.5623 -178.5828 2.281 0.144 -178.9921 178.566 -2.2209 -0.1622 179.0509 -0.1239 179.8739 -179.9791 0.0187 -0.2974 179.9398 179.4438 -0.319 0.246 -179.7518 -179.7519 0.2503 0.1196 179.8809 -179.696 0.0652 0.0649 -179.7752 179.2026 -0.6375 -0.0285 179.8065 -179.2427 0.5923 -0.2559 179.952 179.584 -0.2081 0.2377 -179.9702 -179.5971 0.1951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83167 LenC2= 15048 LenP2D= 48797. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.88D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00399 0.00452 0.00522 0.00646 0.01080 0.01299 0.01441 0.01558 0.01594 0.01692 0.01748 0.01855 0.02038 0.02045 0.02067 0.02081 0.02081 0.02084 0.02087 0.02092 0.02095 0.02105 0.02114 0.02116 0.02118 0.02120 0.02138 0.02143 0.02173 0.02193 0.02206 0.02254 0.04401 0.05127 0.05904 0.06685 0.06910 0.07149 0.07377 0.07488 0.09271 0.09938 0.12925 0.14727 0.15619 0.15888 0.15978 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16009 0.16018 0.16048 0.16099 0.16141 0.16321 0.16704 0.19251 0.20648 0.21694 0.21995 0.22005 0.22011 0.22375 0.22629 0.22805 0.23976 0.24043 0.24386 0.24836 0.25137 0.25279 0.26930 0.28124 0.28978 0.31228 0.32344 0.32716 0.32802 0.33234 0.33294 0.33405 0.33584 0.33649 0.33770 0.34317 0.34514 0.34962 0.34972 0.34975 0.34985 0.34999 0.35001 0.35005 0.35061 0.35116 0.35158 0.35192 0.35289 0.35689 0.36415 0.36601 0.39191 0.41552 0.41588 0.41668 0.41792 0.42548 0.43525 0.45037 0.45387 0.45702 0.45874 0.45980 0.46451 0.46893 0.47040 0.47989 0.48881 RFO step: Lambda=-5.81811128D-09. 1 2 0.00040745 0.00000006 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.84702 2.79471 2.80171 2.90961 2.93097 2.97716 2.68708 2.65116 2.69589 2.65802 2.87890 2.08974 2.09117 2.79206 2.66752 2.66585 2.67948 2.07037 2.68241 2.07000 2.68184 2.68090 2.11097 2.08943 2.08084 2.08173 2.08881 2.10889 2.67436 2.07095 2.67501 2.07110 2.67919 2.07108 2.67617 2.07113 2.07118 2.07099 2.66984 2.07151 2.66937 2.07186 2.67206 2.07135 2.67207 2.07123 2.07118 2.04763 1.98590 1.92371 1.90504 2.01832 1.90130 1.76425 1.93243 1.93848 1.93975 2.23382 2.10959 1.92914 2.25856 2.09539 2.02094 1.88758 1.85542 1.89580 1.92171 1.87723 1.89460 2.10246 2.28592 1.89635 2.10926 2.27757 2.07398 2.09933 2.10962 2.08130 2.11497 2.08686 2.11193 2.10692 2.06402 1.98931 1.88676 1.94165 1.87108 1.89762 1.87260 1.92263 1.89726 1.97835 1.88708 1.89032 1.88589 2.07238 2.11285 2.09794 2.07445 2.11123 2.09750 2.10228 2.09275 2.08816 2.10309 2.09066 2.08942 2.10548 2.09059 2.08708 2.10275 2.09168 2.08874 2.11073 2.08441 2.08803 2.11268 2.08246 2.08804 2.09813 2.09034 2.09471 2.09659 2.09112 2.09547 2.08418 2.09943 2.09956 -3.01236 1.29675 -0.90043 0.98875 -0.98533 3.10067 -1.22809 2.97679 0.92500 1.08233 -0.99597 -3.04776 -0.88529 -2.95003 1.23581 3.05612 0.99138 -1.10597 -2.16983 0.96386 -0.03473 3.09896 2.02052 -1.12897 2.07846 -1.07913 0.02421 -3.13338 -2.02663 1.09897 -2.94422 1.20765 -0.80396 -0.84915 -2.98047 1.29111 1.09633 -1.03498 -3.04660 0.03320 -3.12786 -3.10114 0.02099 3.13338 -0.03197 -0.01680 3.10103 -0.00635 3.13661 -3.13367 0.00930 3.14035 -0.01280 -0.01855 3.11149 -1.48632 1.68247 0.64062 -2.47377 2.69204 -0.42235 -0.01649 3.12356 -3.13585 0.00419 -0.00873 3.13777 3.10841 -0.02827 0.00424 -3.13137 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0.00005 0.00003 0.00003 -0.00005 -0.00005 -0.00003 -0.00003 0.00013 0.00008 0.00016 0.00011 0.00016 0.00011 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00004 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00003 0.00003 0.00002 0.00002 0.00003 -0.00003 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00013 0.00000 -0.00001 0.00000 -0.00005 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00011 -0.00003 0.00001 -0.00008 -0.00008 -0.00007 0.00002 0.00010 0.00012 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00005 0.00004 0.00000 0.00009 -0.00003 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00001 0.00006 -0.00002 -0.00001 -0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00005 -0.00004 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00016 -0.00009 -0.00014 -0.00004 0.00004 -0.00001 0.00006 0.00009 0.00013 -0.00007 -0.00005 -0.00001 0.00000 0.00005 0.00000 0.00017 0.00022 0.00017 0.00023 0.00020 0.00012 0.00008 0.00031 0.00027 -0.00023 -0.00017 -0.00012 -0.00005 -0.00029 -0.00022 0.00021 0.00009 0.00013 0.00013 0.00001 0.00005 0.00028 0.00016 0.00020 -0.00008 -0.00006 -0.00005 -0.00002 0.00006 0.00007 0.00002 0.00003 0.00008 0.00009 0.00002 0.00003 -0.00010 -0.00015 -0.00003 -0.00007 0.00037 0.00030 0.00046 0.00039 0.00044 0.00037 0.00000 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00004 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00005 -0.00004 -0.00005 0.00003 0.00002 0.00003 0.00002 -0.00004 -0.00005 0.00002 -0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 2.84715 2.79471 2.80170 2.90961 2.93092 2.97710 2.68709 2.65115 2.69590 2.65802 2.87891 2.08975 2.09118 2.79207 2.66751 2.66583 2.67946 2.07036 2.68239 2.06998 2.68185 2.68087 2.11095 2.08943 2.08084 2.08174 2.08881 2.10888 2.67435 2.07094 2.67500 2.07109 2.67918 2.07108 2.67616 2.07112 2.07118 2.07098 2.66983 2.07150 2.66937 2.07186 2.67205 2.07135 2.67205 2.07122 2.07117 2.04753 1.98587 1.92371 1.90496 2.01825 1.90123 1.76427 1.93253 1.93860 1.93973 2.23384 2.10959 1.92914 2.25857 2.09537 2.02089 1.88762 1.85542 1.89589 1.92168 1.87718 1.89460 2.10246 2.28591 1.89635 2.10927 2.27757 2.07398 2.09931 2.10965 2.08130 2.11495 2.08688 2.11195 2.10690 2.06403 1.98937 1.88675 1.94164 1.87104 1.89764 1.87258 1.92262 1.89726 1.97840 1.88705 1.89029 1.88591 2.07237 2.11283 2.09797 2.07444 2.11121 2.09752 2.10229 2.09277 2.08812 2.10310 2.09068 2.08939 2.10548 2.09062 2.08706 2.10275 2.09171 2.08872 2.11071 2.08443 2.08803 2.11268 2.08247 2.08803 2.09814 2.09033 2.09471 2.09660 2.09112 2.09547 2.08418 2.09944 2.09956 -3.01252 1.29666 -0.90057 0.98871 -0.98529 3.10067 -1.22803 2.97688 0.92513 1.08226 -0.99602 -3.04776 -0.88529 -2.94998 1.23581 3.05629 0.99160 -1.10580 -2.16960 0.96406 -0.03461 3.09904 2.02083 -1.12870 2.07823 -1.07929 0.02409 -3.13343 -2.02692 1.09875 -2.94401 1.20774 -0.80383 -0.84902 -2.98045 1.29116 1.09661 -1.03482 -3.04640 0.03311 -3.12792 -3.10119 0.02096 3.13344 -0.03190 -0.01679 3.10107 -0.00628 3.13670 -3.13365 0.00933 3.14025 -0.01295 -0.01857 3.11141 -1.48595 1.68278 0.64108 -2.47338 2.69248 -0.42198 -0.01648 3.12354 -3.13588 0.00415 -0.00873 3.13776 3.10845 -0.02825 0.00423 -3.13136 -3.13564 0.01196 0.00094 3.13954 -3.11676 0.02184 0.01457 -3.13372 -3.11561 0.01929 -3.12425 0.02260 -0.00913 3.13771 3.12207 -0.01991 0.00688 -3.13510 -0.00703 -3.14074 3.12971 -0.00400 -0.00831 3.13937 3.12733 -0.00818 0.01105 -3.13842 -3.12756 0.00616 -0.00105 3.13447 -3.13595 -0.00044 0.00554 -3.13974 -3.14132 -0.00342 -0.00100 -3.14053 3.14098 0.00145 0.00053 3.13761 -3.13736 -0.00028 -0.00277 -3.13986 3.13675 -0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.002236 0.000407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.675419e-09 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 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 2 11 12 3 4 5 6 8 7 9 10 24 25 7 13 14 15 26 16 27 19 20 28 29 30 31 32 33 17 34 18 35 17 36 18 37 38 39 21 40 22 41 23 42 23 43 44 1.5066 1.4789 1.4826 1.5397 1.551 1.5754 1.4219 1.4029 1.4266 1.4066 1.5234 1.1058 1.1066 1.4775 1.4116 1.4107 1.4179 1.0956 1.4195 1.0954 1.4192 1.4187 1.1171 1.1057 1.1011 1.1016 1.1054 1.116 1.4152 1.0959 1.4156 1.096 1.4178 1.096 1.4162 1.096 1.096 1.0959 1.4128 1.0962 1.4126 1.0964 1.414 1.0961 1.414 1.096 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 11 1 1 1 3 3 4 2 2 6 2 2 7 2 2 2 10 10 24 3 3 7 4 4 6 3 3 15 4 4 16 5 5 19 1 1 1 28 28 29 1 1 1 31 31 32 6 6 17 7 7 18 8 8 17 9 9 18 13 13 15 14 14 16 10 10 21 10 10 22 19 19 23 20 20 23 21 21 22 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 11 12 12 3 4 5 4 5 5 6 8 8 7 9 9 10 24 25 24 25 25 7 13 13 6 14 14 15 26 26 16 27 27 19 20 20 28 29 30 29 30 30 31 32 33 32 33 33 17 34 34 18 35 35 17 36 36 18 37 37 15 38 38 16 39 39 21 40 40 22 41 41 23 42 42 23 43 43 22 44 44 117.3208 113.7839 110.2202 109.1506 115.6415 108.9363 101.0842 110.7203 111.0668 111.1393 127.9885 120.8707 110.5313 129.4057 120.0569 115.7914 108.1503 106.308 108.6215 110.1061 107.5574 108.5529 120.462 130.9734 108.6531 120.8515 130.4954 118.8306 120.2826 120.8725 119.2495 121.1789 119.5683 121.0048 120.7177 118.2599 113.9792 108.1036 111.2484 107.2049 108.7257 107.2919 110.1585 108.7048 113.351 108.1218 108.3071 108.0538 118.7387 121.0575 120.2033 118.857 120.9645 120.1776 120.4516 119.9056 119.6425 120.498 119.7859 119.715 120.6351 119.7822 119.5811 120.4787 119.8444 119.676 120.9357 119.4282 119.6354 121.0479 119.3161 119.6361 120.2139 119.7675 120.0182 120.126 119.8121 120.0617 119.4147 120.2888 120.296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 11 11 11 12 12 12 2 2 2 12 12 12 2 2 2 11 11 11 1 1 4 4 5 5 1 1 3 3 5 5 1 1 1 3 3 3 4 4 4 2 2 8 8 2 2 6 6 2 2 9 9 2 2 7 7 2 2 24 24 25 25 3 3 13 13 3 3 7 7 4 4 6 6 3 3 26 26 4 4 27 27 5 5 20 20 5 5 19 19 6 6 34 34 7 7 35 35 8 8 36 36 9 9 37 37 10 10 40 40 10 10 41 41 19 19 42 42 20 20 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 2 2 2 2 2 2 11 11 11 11 11 11 12 12 12 12 12 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 7 7 7 7 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 3 4 5 3 4 5 28 29 30 28 29 30 31 32 33 31 32 33 6 8 6 8 6 8 7 9 7 9 7 9 10 24 25 10 24 25 10 24 25 7 13 7 13 15 26 15 26 6 14 6 14 16 27 16 27 19 20 19 20 19 20 4 14 4 14 17 34 17 34 18 35 18 35 17 36 17 36 18 37 18 37 21 40 21 40 22 41 22 41 15 38 15 38 16 39 16 39 13 38 13 38 14 39 14 39 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 -172.5956 74.2982 -51.5911 56.6511 -56.4552 177.6556 -70.3646 170.5573 52.9988 62.013 -57.0651 -174.6236 -50.7233 -169.0243 70.8068 175.1027 56.8017 -63.3672 -124.3221 55.225 -1.9898 177.5573 115.7673 -64.6855 119.0871 -61.8294 1.3871 -179.5293 -116.1173 62.9663 -168.6913 69.1931 -46.0637 -48.6526 -170.7681 73.975 62.8153 -59.3002 -174.5571 1.9021 -179.2134 -177.6821 1.2025 179.5292 -1.8317 -0.9629 177.6762 -0.3639 179.7146 -179.5458 0.5328 179.9289 -0.7333 -1.0626 178.2751 -85.1599 96.3987 36.7049 -141.7365 154.2426 -24.1987 -0.9447 178.9666 -179.6712 0.2401 -0.5004 179.781 178.099 -1.6196 0.2427 -179.414 -179.6594 0.6839 0.0538 179.882 -178.577 1.2513 0.8349 -179.5489 -178.5137 1.1025 -179.0041 1.2977 -0.5254 179.7765 178.8794 -1.142 0.3962 -179.6253 -0.4039 -179.9499 179.3172 -0.2288 -0.4747 179.8733 179.1848 -0.4672 0.6343 -179.8187 -179.1944 0.3526 -0.0617 179.5908 -179.6782 -0.0257 0.318 -179.8939 -179.9844 -0.1963 -0.0584 -179.9395 179.9631 0.082 0.0314 179.7715 -179.7562 -0.0161 -0.1596 -179.8997 179.7211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.2420999999998 AuxInfo=1/0/N:11,12,23,21,22,17,18,15,16,19,20,13,14,8,9,5,10,6,7,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:44NCC3C3CC3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4s6;s3;s4;s5;s1;s1;s6;s7;s8;s9;s13s15;s14s16;s10;s10;s19;s20;s21s22;s5;s5;s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.501850 0.000000 2.473779 1.538869 0.000000 2.570604 1.540025 2.386677 0.000000 2.479829 1.549850 2.536555 2.555956 0.000000 3.498497 2.437625 1.425560 2.357012 3.515940 0.000000 3.537530 2.436781 2.352746 1.427622 3.526921 1.470814 0.000000 3.143287 2.635336 1.383655 3.750782 3.235806 2.441863 3.666808 0.000000 3.321192 2.643623 3.752074 1.382740 3.271565 3.666305 2.436739 5.094998 0.000000 3.841136 2.556055 2.976716 3.047885 1.504307 3.559654 3.601837 3.632314 3.749720 0.000000 1.493620 2.507271 3.837998 3.134676 2.972363 4.737527 4.403903 4.580686 3.264651 4.409766 0.000000 1.495036 2.486570 2.869735 3.053256 3.831785 3.522780 3.609833 3.476211 3.811762 5.028414 2.437795 0.000000 4.703679 3.752835 2.443434 3.717154 4.718372 1.387173 2.598354 2.839033 4.973232 4.553123 6.034661 4.526261 0.000000 4.769544 3.753987 3.710977 2.448182 4.741662 2.593254 1.386735 4.972089 2.835614 4.632387 5.445541 4.674688 3.273415 0.000000 4.444704 3.879455 2.398931 4.720288 4.513694 2.783416 4.233688 1.408160 6.102407 4.607538 5.916497 4.484826 2.436826 5.346096 0.000000 4.611611 3.888334 4.720744 2.403350 4.556971 4.232406 2.780602 6.103510 1.409294 4.748403 4.574358 4.828914 5.347143 2.434368 6.920874 0.000000 5.076644 4.307408 2.783154 4.706863 5.114275 2.400662 3.825474 2.437589 6.052484 4.991568 6.525927 4.924520 1.407116 4.658231 1.394327 6.606038 0.000000 5.198597 4.314338 4.705200 2.790342 5.153742 3.823304 2.400827 6.053826 2.437496 5.117902 5.500782 5.187913 4.659324 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1.100486 2.703194 6.236569 5.082234 6.511844 3.876123 6.926013 4.903760 5.195209 6.034773 6.566724 7.247784 7.479735 3.121558 4.037795 5.242273 2.186439 0.000000 2.111803 3.425888 4.579805 4.172824 3.857168 5.568073 5.363592 5.100506 4.313488 5.345411 1.103428 2.711257 6.788259 6.413216 6.415682 5.568121 7.142961 6.486044 6.048736 6.287421 7.439697 7.634633 8.140042 3.540301 3.814763 4.749848 3.794484 1.784514 0.000000 2.142926 2.701620 4.140960 3.395653 2.546365 5.113814 4.762216 4.848632 3.412881 3.942813 1.101368 3.404567 6.441110 5.814226 6.238818 4.775435 6.910135 5.804673 4.501393 5.039961 5.889009 6.309336 6.670677 1.900353 2.728551 4.572117 2.741651 1.786735 1.771182 0.000000 2.130506 2.748075 2.496577 3.429238 4.121753 3.106793 3.606809 2.812372 4.451060 5.143496 3.391734 1.103242 3.846812 4.716457 3.600896 5.386812 4.044864 5.496469 6.044578 5.614488 7.178747 6.821579 7.523636 4.703127 4.196265 3.079224 4.831568 3.760187 3.649961 4.244770 0.000000 2.127989 3.431893 3.869926 4.061288 4.604107 4.599073 4.692953 4.261300 4.645013 5.920656 2.621924 1.100835 5.529060 5.700277 5.248934 5.659878 5.801852 6.115042 6.739564 6.627949 8.028686 7.935579 8.562247 4.811185 4.620869 4.194699 4.676031 2.920175 2.429057 3.660346 1.770928 0.000000 2.193435 2.800832 3.249661 2.766002 4.253788 3.482336 3.206353 4.131405 3.311547 5.313967 2.811927 1.100538 4.504246 4.018894 5.017264 4.093333 5.173492 4.393257 5.861396 6.157459 7.071101 7.318047 7.724549 4.492570 4.676785 4.477555 3.658529 2.632743 3.242821 3.797886 1.784308 1.787706 0.000000 5.578815 4.595632 3.435941 4.246984 5.574756 2.159074 2.914213 3.925658 5.347840 5.282657 6.830608 5.293033 1.086644 3.108891 3.420551 5.442450 2.170674 4.508034 5.624997 5.247708 5.918134 5.561982 5.892845 6.447335 6.103893 5.014001 6.341276 6.897448 7.622080 7.259594 4.661748 6.296030 5.083592 0.000000 5.617287 4.594089 4.237091 3.439986 5.592086 2.905246 2.158653 5.344257 3.922424 5.342757 6.422048 5.384499 3.104448 1.086840 5.438838 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5.373888 5.367746 3.910724 7.191092 2.182140 5.702693 5.340910 5.625909 6.500878 3.447520 8.071112 1.095993 7.773193 2.178405 5.047734 7.032575 5.930724 7.695826 7.219765 4.927469 6.395277 7.718215 2.504515 4.493188 6.239722 5.649631 6.104731 6.473825 4.839823 6.561450 4.350851 9.143733 0.000000 6.180397 5.435554 3.908943 5.775396 6.222921 3.428175 4.787868 3.449843 7.119381 5.983311 7.645401 6.018341 2.178296 5.459206 2.178418 7.585470 1.096022 6.867849 6.683597 5.541531 6.955433 5.866457 6.578951 7.254278 6.361230 4.359222 7.950658 8.141540 8.169789 8.018596 5.024435 6.734822 6.480442 2.510931 5.114932 2.500882 8.677095 0.000000 6.324930 5.456052 5.772702 3.921378 6.262957 4.784357 3.429002 7.116372 3.451013 6.236017 6.776795 6.225039 5.458562 2.179188 7.583497 2.177922 6.866016 1.095919 5.558734 7.287438 6.082028 7.699412 7.158259 6.232158 7.307057 7.930195 4.347368 6.150960 7.680620 7.217533 6.277268 7.212717 5.464125 5.118265 2.511877 8.674576 2.502019 7.547839 0.000000 4.692977 3.449091 4.261501 2.993975 2.765000 4.336519 3.631382 5.344653 2.936326 2.178168 4.885331 5.748130 5.460598 4.145040 6.289254 3.547781 6.333631 4.102494 1.096198 3.431207 2.174701 3.915621 3.440814 2.541582 3.775517 5.702437 3.091182 4.800101 5.980686 4.522158 6.021171 6.683179 5.719621 5.892555 4.972342 7.213132 4.081756 7.279458 4.914871 0.000000 4.536157 3.611690 3.280418 4.681361 2.756560 4.172119 4.938505 2.999489 5.735305 2.176652 5.362108 5.655607 4.713039 6.155948 3.704060 6.815333 4.498116 6.993891 3.430699 1.096381 3.913811 2.174637 3.440037 3.690156 2.453745 2.900690 5.946534 6.111883 6.060945 4.943825 5.463656 6.321881 6.373148 5.626280 6.641994 4.084650 7.705477 5.304813 7.983178 4.339245 0.000000 6.905950 5.497967 5.785125 5.059484 4.736607 5.560367 5.116066 6.636111 5.169761 3.452715 7.291555 7.907506 6.224612 5.295076 7.201006 5.348423 7.010119 5.408428 2.176058 3.913533 1.096114 3.437222 2.179815 4.792775 5.558909 7.115371 5.507456 7.284686 8.372008 6.872331 7.953309 8.898774 7.925073 6.415413 5.721629 8.025750 5.816701 7.718482 5.913553 2.499067 5.009908 0.000000 6.801761 5.603445 5.107058 6.212582 4.732934 5.435832 6.117670 4.945937 7.145751 3.453257 7.620827 7.842299 5.582527 6.987300 5.099733 7.908968 5.409530 7.837252 3.915458 2.176261 3.437451 1.096047 2.180230 5.490811 4.760616 5.148353 7.496615 8.211138 8.430617 7.158010 7.541559 8.632002 8.411637 6.174673 7.225074 5.388782 8.754725 5.892728 8.639940 5.011647 2.499627 4.346645 0.000000 7.747539 6.335638 6.128858 6.368949 5.473249 6.033058 6.197712 6.489981 6.936105 3.949973 8.397342 8.774498 6.284892 6.630227 6.722081 7.330432 6.617795 7.187740 3.444924 3.443976 2.182638 2.182719 1.096019 5.913950 5.938223 6.912074 7.337589 8.689457 9.381976 7.927974 8.589332 9.714890 9.058940 6.551372 6.822999 7.281617 7.999028 7.106321 7.766629 4.346443 4.346230 2.515139 2.515950 0.000000 0.3122832 0.2641835 0.2303565 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= 264 264 264 264 265 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 16290 NPrTT= 83167 LenC2= 14980 LenP2D= 48380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.02D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 264 264 264 265 265 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -904.094248265263 -904.229185552303 -0.134937287040 -904.430290429880 -0.201104877577 -904.430433107088 -0.000142677208 -904.432382861908 -0.001949754820 -904.432544420740 -0.000161558831 -904.432570341932 -0.000025921192 -904.432573892481 -0.000003550549 -904.432528864131 0.000045028350 -904.432530007463 -0.000001143332 -904.432529732722 0.000000274741 -904.432530128647 -0.000000395925 -904.432530137169 -0.000000008522 -904.432530137868 -0.000000000699 -904.432530137916 -0.000000000048 -904.432530137969 -0.000000000053 -904.432530138 16 9.004918525379e+02 -5.915749462869e+03 2.203099250172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.66864934e-01 2.18808952e-01 1.38051937e-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 7 6 6 6 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 -0.009530928 0.010051567 0.001538361 -0.002570446 -0.006366388 0.000154121 -0.001065749 0.015911745 0.007043581 0.001025939 -0.017952597 0.002031716 0.000565949 0.000548479 -0.013573183 -0.000361731 0.011250810 -0.013498176 0.000204722 -0.007979456 -0.013445534 0.000333319 -0.004444185 -0.006761336 -0.001322072 0.009590147 -0.003682110 -0.005207599 0.001555809 -0.007504981 0.001552112 -0.011208152 -0.008145888 0.003610476 -0.011179750 -0.006562948 0.000517189 -0.005975595 0.008394454 -0.000584040 0.003575043 0.009546713 0.000414767 -0.008780650 -0.010350251 -0.001267002 0.011209541 -0.007504497 0.000504590 -0.002733666 0.013558586 -0.000105075 -0.000631616 0.013765561 -0.000993874 0.004036114 0.000331141 -0.000460296 -0.003844786 -0.001383617 0.003326720 0.008773031 0.004827023 0.004885169 -0.009223195 0.000860926 0.007975698 -0.000299449 0.004968474 0.001538874 -0.001313638 0.004504296 -0.002162683 0.000532752 0.004098308 -0.000314332 -0.000883470 -0.004754041 0.000993503 0.003084104 -0.003806131 -0.003729306 0.004821803 0.005240173 -0.001777146 0.000384760 -0.000410121 -0.001083036 0.000053615 -0.000748008 0.000109120 0.000990136 0.000483542 -0.001069248 0.001406663 -0.002789578 -0.001095045 0.007070633 0.004336928 -0.000080954 0.000488776 0.006262899 0.000318550 -0.002088432 0.005769421 0.000371004 -0.005109001 -0.000994293 -0.000480095 0.005281154 0.000273275 0.000381788 -0.004276256 0.002877079 -0.000272866 0.003328256 0.003763910 -0.001959098 0.003794080 -0.001434397 -0.001516012 -0.003209090 -0.002917059 0.002125468 0.004409622 0.002282943 0.002922987 -0.004478546 0.000357539 0.005330688 -0.000170721 0.002995179 0.017952597 0.005584783 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -904.440708810664 -904.440718899384 -0.000010088721 -904.440718778048 0.000000121336 -904.440718963443 -0.000000185394 -904.440718968203 -0.000000004761 -904.440718970370 -0.000000002167 -904.440718970420 -0.000000000050 -904.440718970467 -0.000000000047 -904.440718970 8 8.996068850505e+02 -5.865586467865e+03 2.178551155661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.991436 -9.947371 -9.909538 -9.909386 -9.907724 -9.906137 -9.905865 -9.905834 -9.905129 -9.904855 -9.904731 -9.904226 -9.903507 -9.903288 -9.902976 -9.900444 -9.900259 -9.900191 -9.896399 -9.896104 -9.895931 -9.893580 -9.892914 -0.841716 -0.794927 -0.767364 -0.764706 -0.723723 -0.700935 -0.680755 -0.671184 -0.662881 -0.644902 -0.640883 -0.630665 -0.589716 -0.572385 -0.552035 -0.536105 -0.523929 -0.519490 -0.515939 -0.495312 -0.460363 -0.447247 -0.443152 -0.433482 -0.417222 -0.407254 -0.405889 -0.396466 -0.394113 -0.389245 -0.386688 -0.374748 -0.371387 -0.364576 -0.361129 -0.354427 -0.350211 -0.341203 -0.335009 -0.331997 -0.325546 -0.318839 -0.310006 -0.308363 -0.305972 -0.298823 -0.291254 -0.289564 -0.284850 -0.280048 -0.252235 -0.224450 -0.220705 -0.213458 -0.209052 -0.193191 -0.160486 -0.062211 -0.047224 -0.030589 -0.027301 -0.023001 0.001887 0.074833 0.079627 0.089368 0.094959 0.100822 0.103746 0.106582 0.113862 0.120000 0.122798 0.125578 0.129928 0.133137 0.134256 0.140164 0.143437 0.145825 0.149141 0.152175 0.162762 0.164183 0.172282 0.177081 0.179782 0.185953 0.189072 0.199534 0.203884 0.207345 0.210910 0.215563 0.218680 0.224956 0.235925 0.238573 0.243693 0.246287 0.249374 0.258647 0.260200 0.269897 0.276789 0.280561 0.286675 0.291710 0.295005 0.300028 0.313329 0.315574 0.319415 0.331078 0.336125 0.342071 0.343526 0.346414 0.351492 0.360023 0.361908 0.364617 0.365720 0.371624 0.373691 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.15941 0.83088 0.82771 0.77139 0.90196 1.11584 0.98357 0.07900 0.29230 0.14937 1.17442 0.81364 0.72378 0.62270 0.81968 0.87148 0.85052 0.00998 0.08203 -0.04452 1.17437 0.81361 0.75049 0.44760 0.76703 0.91536 0.90890 0.23356 -0.07372 -0.21806 1.17438 0.81361 0.75087 0.44569 0.76455 0.91996 0.90098 0.20850 -0.09788 -0.12229 1.17427 0.81404 0.71967 0.71711 0.85268 0.93665 0.88152 0.10660 0.28743 0.18365 1.17434 0.81369 0.75277 0.46396 0.77598 0.91155 0.92658 0.20205 -0.06696 -0.11698 1.17435 0.81368 0.75358 0.46304 0.77284 0.90721 0.93076 0.20871 -0.03075 -0.17326 1.17435 0.81395 0.74956 0.56869 0.75853 0.91936 0.94617 0.23478 0.05243 0.24559 1.17435 0.81395 0.74828 0.56615 0.76759 0.92403 0.93309 0.25696 0.06753 0.17808 1.17440 0.81391 0.75380 0.40509 0.86566 0.90468 0.80824 -0.03823 -0.24659 0.04041 1.17427 0.81429 0.73209 0.70811 0.94755 0.86431 0.87063 0.22235 0.16238 0.16109 1.17427 0.81430 0.73097 0.71386 0.82178 0.94263 0.91780 0.11825 0.21628 0.19179 1.17436 0.81400 0.74854 0.56452 0.76581 0.91369 0.94018 0.24588 0.05008 0.18711 1.17436 0.81401 0.74860 0.56404 0.76564 0.91734 0.93680 0.24666 0.09070 0.15815 1.17441 0.81414 0.75430 0.53163 0.75767 0.93265 0.91137 0.25127 0.14279 -0.02593 1.17441 0.81412 0.75347 0.53749 0.76007 0.93279 0.90920 0.25021 0.15913 -0.02727 1.17442 0.81413 0.75489 0.53534 0.75606 0.92342 0.92119 0.24763 0.07572 0.03130 1.17442 0.81413 0.75453 0.53334 0.75764 0.91531 0.92866 0.24426 0.02251 0.08618 1.17439 0.81398 0.75198 0.56542 0.88679 0.91637 0.80900 0.10004 0.20739 0.17150 1.17440 0.81399 0.75304 0.56032 0.88485 0.90852 0.81725 0.08530 0.16631 0.23653 1.17441 0.81413 0.75452 0.52353 0.88110 0.91154 0.81222 0.06208 0.09066 0.21532 1.17441 0.81413 0.75450 0.52319 0.88510 0.91384 0.80626 0.09274 0.11953 0.15652 1.17442 0.81417 0.75425 0.53759 0.89541 0.89530 0.81245 0.16507 -0.00089 0.19803 0.51500 0.26634 0.51137 0.25497 0.51514 0.21495 0.51783 0.23470 0.51150 0.28787 0.51284 0.26133 0.51702 0.23833 0.51302 0.23005 0.51355 0.27352 0.50930 0.28310 0.51639 0.24521 0.51630 0.24415 0.51618 0.25904 0.51611 0.25859 0.51611 0.26093 0.51609 0.25918 0.51659 0.24133 0.51742 0.25247 0.51663 0.26184 0.51666 0.26174 0.51637 0.25946 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 N C C C 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 -0.111419 0.076292 0.280864 0.241622 -0.673615 0.163030 0.179851 -0.463429 -0.430001 0.518639 -0.657068 -0.641919 -0.404164 -0.416280 -0.244304 -0.263610 -0.234091 -0.230974 -0.396858 -0.400510 -0.239504 -0.240221 -0.245807 0.218661 0.233661 0.269906 0.247470 0.200633 0.225822 0.244647 0.256928 0.212931 0.207599 0.238406 0.239557 0.224771 0.225302 0.222963 0.224731 0.242083 0.230107 0.221531 0.221599 0.224168 0.00000 -2.42311373e-01 1.87759281e-01 2.53232998e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6159 0.4772 0.0644 0.7818 -136.6251 -122.4622 -126.5505 -3.6374 4.2279 -0.2524 -8.0792 6.0837 1.9954 -3.6374 4.2279 -0.2524 28.8745 -21.2223 30.9591 6.9972 -10.6474 7.1027 -13.3582 -2.2102 9.3815 9.1335 -3385.7200 -2527.9736 -1875.1508 90.4533 145.0001 67.3886 -16.8579 -22.5134 -43.8306 -1064.8153 -947.8284 -738.9938 13.1382 -17.3036 14.7162 0 -904.440719 8.609E-9 8.72E-6 -6.0066748,4.52311,1.4835649,-2.7043409,3.1433474,-0.1876164 C01 [X(C22H21N1)] -0.2423114 0.1877593 0.0253233 @ -0.000034125 -0.000018041 -0.000020647 0.000044848 0.000009949 0.000026242 -0.000008329 -0.000006863 -0.000007069 -0.000005205 -0.000003559 -0.000012396 -0.000013074 0.000005318 0.000002133 0.000000665 -0.000003255 0.000011388 0.000002224 0.000012355 0.000007427 0.000001007 -0.000007746 0.000009502 -0.000005079 0.000006427 -0.000001396 0.000007323 -0.000016611 -0.000002353 0.000009213 -0.000003023 0.000022646 0.000011899 0.000016148 -0.000003540 0.000001955 0.000003944 0.000003960 -0.000000284 0.000004251 -0.000003422 0.000001161 0.000007261 0.000005947 0.000000498 -0.000002385 -0.000010716 0.000000562 0.000006243 0.000006708 0.000000032 0.000005004 -0.000006251 -0.000004197 0.000009287 0.000000781 -0.000009537 0.000004966 -0.000002039 -0.000000982 0.000000142 -0.000006015 0.000003090 0.000004956 0.000004107 0.000000219 0.000000639 -0.000003820 -0.000005909 -0.000007807 -0.000011286 0.000001105 -0.000005259 -0.000003482 0.000001299 0.000000809 0.000008627 0.000001148 -0.000006328 -0.000003649 -0.000004236 -0.000009762 -0.000011306 -0.000003753 -0.000006711 -0.000001603 -0.000000724 -0.000009676 -0.000005752 -0.000001750 -0.000006377 0.000007425 -0.000000781 -0.000009953 0.000005614 -0.000001145 -0.000009564 0.000001289 0.000002300 0.000010490 0.000000910 0.000002752 0.000006760 -0.000005603 0.000002192 0.000000418 0.000015414 -0.000001117 0.000000851 -0.000005057 0.000003327 0.000004713 0.000005959 -0.000000257 0.000009396 -0.000010073 0.000002567 -0.000004478 -0.000005897 0.000001513 -0.000001549 0.000005189 -0.000000620 0.000002161 -0.000007248 0.000000167 0.000002720 0.000002915 -0.000001960 0.000003738 -0.000003562 278.2420999999998 AuxInfo=1/0/N:11,12,23,21,22,17,18,15,16,19,20,13,14,8,9,5,10,6,7,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:44NCC3C3CC3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4s6;s3;s4;s5;s1;s1;s6;s7;s8;s9;s13s15;s14s16;s10;s10;s19;s20;s21s22;s5;s5;s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000233436 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 278.2420999999998 0 1 AuxInfo=1/0/N:11,12,23,21,22,17,18,15,16,19,20,13,14,8,9,5,10,6,7,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:44NCC3C3CC3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4s6;s3;s4;s5;s1;s1;s6;s7;s8;s9;s13s15;s14s16;s10;s10;s19;s20;s21s22;s5;s5;s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15049.inp" -scrdir="/scratch/" chk=000233436-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000233436 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 14 12 12 12 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 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 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 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000431 0.000082 0.099304 0.026090 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.674188e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1882.9877201032 272 636 272 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.2420999999998 AuxInfo=1/0/N:11,12,23,21,22,17,18,15,16,19,20,13,14,8,9,5,10,6,7,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:44NCC3C3CC3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4s6;s3;s4;s5;s1;s1;s6;s7;s8;s9;s13s15;s14s16;s10;s10;s19;s20;s21s22;s5;s5;s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.506577 0.000000 2.482418 1.539700 0.000000 2.588001 1.551002 2.386316 0.000000 2.508445 1.575442 2.563036 2.577654 0.000000 3.521206 2.443711 1.421944 2.359342 3.527182 0.000000 3.563936 2.448032 2.354114 1.426605 3.539416 1.477494 0.000000 3.138186 2.645372 1.402934 3.768240 3.281126 2.457095 3.688455 0.000000 3.349094 2.674656 3.775641 1.406561 3.309284 3.691771 2.454317 5.135408 0.000000 3.896591 2.625162 3.015099 3.158931 1.523450 3.599818 3.685159 3.660309 3.898188 0.000000 1.478898 2.549935 3.856269 3.293461 2.964096 4.825839 4.557651 4.526557 3.479666 4.465319 0.000000 1.482602 2.503896 2.931988 3.066523 3.865673 3.611046 3.670337 3.527309 3.802363 5.108792 2.429180 0.000000 4.743300 3.780027 2.459612 3.744324 4.749664 1.411593 2.628821 2.857563 5.022740 4.592258 6.128591 4.641955 0.000000 4.818580 3.788432 3.736278 2.467668 4.771784 2.622998 1.410704 5.017271 2.854554 4.741240 5.653522 4.749639 3.319191 0.000000 4.456640 3.903532 2.428419 4.752794 4.563224 2.816445 4.272729 1.417916 6.158593 4.633992 5.889983 4.565856 2.461243 5.407637 0.000000 4.653577 3.931154 4.756726 2.438115 4.601366 4.273322 2.814757 6.157831 1.419468 4.909244 4.817817 4.840742 5.410809 2.458234 6.992880 0.000000 5.112422 4.340349 2.812989 4.741390 5.161297 2.432381 3.862643 2.461342 6.110254 5.023842 6.569228 5.038103 1.415212 4.711933 1.417765 6.677258 0.000000 5.254114 4.361228 4.740509 2.825514 5.198876 3.861131 2.433395 6.108378 2.461871 5.263559 5.749650 5.239239 4.713850 1.415553 6.676683 1.416167 6.088316 0.000000 4.795648 3.441498 3.946204 3.336527 2.561701 4.103430 3.765144 4.831377 3.687262 1.419170 5.198318 5.910193 5.078798 4.449066 5.680172 4.383037 5.780810 4.720166 0.000000 4.710834 3.534287 3.379013 4.289847 2.557639 4.005919 4.523255 3.515179 5.217544 1.418671 5.456711 5.860220 4.638451 5.604858 4.213895 6.182095 4.716740 6.346999 2.435813 0.000000 6.124161 4.711927 4.921276 4.530666 3.863168 4.865527 4.637318 5.664305 4.880683 2.464056 6.601958 7.182762 5.552141 5.090531 6.261789 5.315315 6.205499 5.411394 1.412817 2.817441 0.000000 6.058613 4.781474 4.480077 5.275465 3.860992 4.785817 5.275037 4.592213 6.123267 2.464770 6.808039 7.142738 5.154232 6.131008 4.968867 6.879259 5.228725 6.881600 2.819438 1.412569 2.441857 0.000000 6.667233 5.271085 5.150741 5.380179 4.377253 5.173014 5.328105 5.569299 5.987279 2.853955 7.304366 7.729054 5.590632 5.904738 5.955793 6.510167 5.958992 6.471742 2.450724 2.449431 1.413994 1.413997 0.000000 2.805993 2.188684 3.498597 2.789943 1.105844 4.333321 4.007816 4.324587 3.026626 2.149346 2.699478 4.190110 5.644332 5.077686 5.633686 4.341518 6.182640 5.204796 2.708026 3.370334 4.082785 4.550297 4.840000 0.000000 2.588334 2.164641 2.875220 3.500705 1.106601 4.106515 4.401466 3.125099 4.291539 2.168990 3.014676 3.999742 5.198653 5.717621 4.456198 5.633094 5.328164 6.229175 3.432055 2.676645 4.603639 4.070488 4.863720 1.784869 0.000000 3.037730 2.915585 2.172259 4.307103 3.258086 3.449853 4.523669 1.095595 5.574414 3.859783 4.260913 3.620631 3.952876 5.906124 2.192047 6.744170 3.458118 6.881831 5.184026 3.653190 6.091915 4.854059 5.960007 4.244686 2.742805 0.000000 3.333393 2.969791 4.339106 2.184862 3.285254 4.543443 3.455811 5.598839 1.095395 4.087976 2.995622 3.988119 5.926568 3.949638 6.767223 2.179293 6.902210 3.449141 3.930485 5.471790 5.214192 6.459314 6.356911 2.670092 4.166695 5.844273 0.000000 2.185818 2.966902 4.364842 3.163142 3.492052 5.069155 4.479171 5.265168 2.921110 4.875750 1.117079 2.761184 6.423600 5.353587 6.575071 4.125330 7.066996 5.196628 5.331431 6.039007 6.737592 7.311990 7.617355 3.011249 3.824799 5.168661 2.293803 0.000000 2.103779 3.462853 4.570893 4.286887 3.910402 5.606506 5.461754 5.017549 4.487231 5.432570 1.105676 2.627152 6.822639 6.559114 6.341350 5.764649 7.128922 6.676995 6.257544 6.301764 7.652460 7.688912 8.286060 3.703913 3.729338 4.598687 3.987072 1.789151 0.000000 2.140088 2.791672 4.162456 3.656642 2.570568 5.226578 4.987144 4.756648 3.788395 4.033963 1.101131 3.397902 6.543259 6.113634 6.169713 5.176553 6.932681 6.181808 4.781482 5.011538 6.164760 6.345176 6.841174 2.091705 2.494939 4.375752 3.156747 1.802815 1.777298 0.000000 2.130101 2.695357 2.493691 3.274346 4.148009 3.040748 3.458758 2.901008 4.283009 5.178048 3.389392 1.101605 3.827659 4.559021 3.701821 5.201987 4.101076 5.316741 6.035549 5.730142 7.188994 6.935427 7.590210 4.708726 4.259922 3.193333 4.688273 3.790414 3.617686 4.241752 0.000000 2.114476 3.436147 3.858557 4.123044 4.614782 4.644993 4.774612 4.181111 4.732813 5.960960 2.635359 1.105351 5.579960 5.825594 5.189422 5.780955 5.807981 6.256269 6.844718 6.649747 8.146163 7.983561 8.655554 4.866538 4.544780 4.045045 4.752342 3.059731 2.347052 3.629674 1.786845 0.000000 2.180624 2.904357 3.481088 2.881726 4.324845 3.797866 3.461868 4.344686 3.308664 5.495766 2.763218 1.115979 4.870553 4.275496 5.299166 4.135507 5.523027 4.554305 6.058127 6.414075 7.328137 7.626961 8.033794 4.476924 4.687935 4.598691 3.558359 2.627824 3.066792 3.795653 1.797569 1.797717 0.000000 5.630785 4.631601 3.458796 4.281169 5.609730 2.188548 2.951208 3.953437 5.402245 5.332521 6.962531 5.419913 1.095900 3.156060 3.453457 5.510376 2.182721 4.563218 5.581318 5.423683 5.896639 5.750257 5.980309 6.426935 6.166348 5.048698 6.401345 7.129884 7.687954 7.412233 4.622262 6.379510 5.470150 0.000000 5.676024 4.633551 4.267139 3.465321 5.623802 2.939835 2.186828 5.393432 3.950461 5.436782 6.631141 5.485852 3.149578 1.095979 5.503611 3.450757 4.556887 2.182818 5.140702 6.107454 5.561956 6.470590 6.221125 6.039551 6.519488 6.381890 5.045430 6.385236 7.498242 7.111924 5.113795 6.543622 5.051562 2.632949 0.000000 5.206808 4.815571 3.423818 5.791454 5.336440 3.912335 5.366964 2.182016 7.191965 5.402410 6.595790 5.309218 3.449237 6.497384 1.095970 8.071018 2.179040 7.772235 6.532190 4.777402 7.047276 5.458202 6.578165 6.418214 5.042576 2.526622 7.742759 7.377220 6.928427 6.830468 4.440590 5.772110 6.138859 4.351769 6.554282 0.000000 5.430484 4.844216 5.796071 3.431356 5.373888 5.367745 3.910724 7.191092 2.182140 5.702693 5.340910 5.625909 6.500877 3.447520 8.071111 1.095993 7.773193 2.178405 5.047735 7.032575 5.930724 7.695826 7.219766 4.927469 6.395278 7.718215 2.504515 4.493188 6.239722 5.649631 6.104730 6.473825 4.839823 6.561450 4.350851 9.143732 0.000000 6.180397 5.435554 3.908943 5.775396 6.222922 3.428175 4.787868 3.449843 7.119381 5.983311 7.645402 6.018341 2.178296 5.459206 2.178418 7.585471 1.096022 6.867849 6.683597 5.541531 6.955433 5.866456 6.578951 7.254278 6.361231 4.359222 7.950658 8.141540 8.169789 8.018595 5.024435 6.734823 6.480443 2.510931 5.114933 2.500882 8.677095 0.000000 6.324929 5.456052 5.772702 3.921377 6.262957 4.784356 3.429001 7.116372 3.451012 6.236017 6.776796 6.225039 5.458561 2.179188 7.583497 2.177922 6.866016 1.095919 5.558735 7.287438 6.082028 7.699411 7.158259 6.232158 7.307057 7.930195 4.347368 6.150960 7.680620 7.217532 6.277267 7.212717 5.464125 5.118264 2.511876 8.674576 2.502019 7.547839 0.000000 4.692977 3.449091 4.261502 2.993975 2.765000 4.336519 3.631382 5.344654 2.936326 2.178169 4.885332 5.748129 5.460598 4.145040 6.289253 3.547780 6.333631 4.102494 1.096199 3.431207 2.174702 3.915622 3.440814 2.541583 3.775518 5.702438 3.091182 4.800101 5.980686 4.522158 6.021171 6.683179 5.719622 5.892555 4.972342 7.213132 4.081756 7.279458 4.914870 0.000000 4.536157 3.611690 3.280418 4.681361 2.756561 4.172119 4.938505 2.999489 5.735305 2.176652 5.362109 5.655606 4.713038 6.155947 3.704059 6.815332 4.498116 6.993891 3.430698 1.096381 3.913811 2.174637 3.440037 3.690156 2.453745 2.900690 5.946534 6.111884 6.060945 4.943825 5.463656 6.321881 6.373148 5.626280 6.641994 4.084649 7.705477 5.304812 7.983177 4.339245 0.000000 6.905949 5.497966 5.785125 5.059483 4.736607 5.560367 5.116065 6.636111 5.169761 3.452715 7.291555 7.907505 6.224611 5.295075 7.201004 5.348422 7.010119 5.408427 2.176058 3.913533 1.096114 3.437222 2.179815 4.792775 5.558909 7.115371 5.507455 7.284686 8.372008 6.872330 7.953309 8.898774 7.925073 6.415412 5.721628 8.025750 5.816701 7.718481 5.913552 2.499067 5.009907 0.000000 6.801761 5.603445 5.107058 6.212582 4.732935 5.435833 6.117670 4.945937 7.145751 3.453257 7.620828 7.842299 5.582526 6.987300 5.099733 7.908968 5.409530 7.837252 3.915457 2.176261 3.437451 1.096047 2.180231 5.490811 4.760616 5.148353 7.496615 8.211139 8.430617 7.158010 7.541559 8.632002 8.411637 6.174673 7.225074 5.388782 8.754726 5.892727 8.639941 5.011648 2.499626 4.346645 0.000000 7.747539 6.335638 6.128858 6.368949 5.473249 6.033058 6.197711 6.489981 6.936105 3.949973 8.397343 8.774497 6.284891 6.630226 6.722080 7.330431 6.617795 7.187739 3.444924 3.443976 2.182637 2.182719 1.096019 5.913950 5.938223 6.912074 7.337588 8.689458 9.381976 7.927973 8.589332 9.714890 9.058940 6.551371 6.822998 7.281616 7.999028 7.106321 7.766629 4.346443 4.346229 2.515139 2.515951 0.000000 C22H21N 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 0 278.2420999999998 AuxInfo=1/0/N:11,12,23,21,22,17,18,15,16,19,20,13,14,8,9,5,10,6,7,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:44NCC3C3CC3C3C3C3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4s6;s3;s4;s5;s1;s1;s6;s7;s8;s9;s13s15;s14s16;s10;s10;s19;s20;s21s22;s5;s5;s8;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3122832 0.2641835 0.2303565 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= 16290 NPrTT= 83167 LenC2= 14980 LenP2D= 48380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.02D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 264 264 264 264 265 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -904.122985692992 -904.248624702916 -0.125639009924 -904.437727622374 -0.189102919458 -904.436808369826 0.000919252548 -904.440144503938 -0.003336134112 -904.440792848611 -0.000648344673 -904.440824083285 -0.000031234675 -904.440829505412 -0.000005422126 -904.440701725112 0.000127780300 -904.440702792420 -0.000001067308 -904.440702402822 0.000000389598 -904.440703017669 -0.000000614847 -904.440703028388 -0.000000010718 -904.440703029461 -0.000000001073 -904.440703029801 -0.000000000341 -904.440703029803 -0.000000000002 -904.440703029814 -0.000000000010 -904.440703030 17 8.996068642054e+02 -5.865586345564e+03 2.178551058225e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680134. IVT= 244306 IEndB= 244306 NGot= 939524096 MDV= 250017035 LenX= 250017035 LenY= 249942610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448716. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 5.44D+02 1.25D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 8.80D+01 1.65D+00. 132 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 4.07D-01 4.80D-02. 132 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 1.48D-04 7.38D-04. 82 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 2.72D-08 1.33D-05. 4 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 3.90D-12 1.48D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 2.74D-15 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 617 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.422 -37.709 266.931 -20.431 -13.556 215.470 359.717 -115.045 557.822 -57.101 -45.458 446.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6184.400S 2017-12-19T17:05:32.000+01:00 -13.99143 -9.94737 -9.90952 -9.90938 -9.90771 -9.90613 -9.90589 -9.90583 -9.90512 -9.90485 -9.90473 -9.90422 -9.90350 -9.90329 -9.90297 -9.90044 -9.90027 -9.90019 -9.89641 -9.89612 -9.89595 -9.89360 -9.89293 -0.84172 -0.79492 -0.76738 -0.76470 -0.72372 -0.70094 -0.68076 -0.67118 -0.66289 -0.64490 -0.64089 -0.63066 -0.58972 -0.57238 -0.55203 -0.53611 -0.52393 -0.51950 -0.51593 -0.49531 -0.46037 -0.44725 -0.44315 -0.43348 -0.41722 -0.40726 -0.40589 -0.39646 -0.39411 -0.38925 -0.38668 -0.37475 -0.37138 -0.36458 -0.36113 -0.35443 -0.35021 -0.34120 -0.33501 -0.33200 -0.32555 -0.31884 -0.31001 -0.30836 -0.30597 -0.29883 -0.29126 -0.28957 -0.28485 -0.28005 -0.25223 -0.22445 -0.22070 -0.21346 -0.20906 -0.19318 -0.16048 -0.06220 -0.04722 -0.03059 -0.02732 -0.02301 0.00190 0.07484 0.07963 0.08935 0.09497 0.10082 0.10375 0.10658 0.11386 0.12001 0.12280 0.12559 0.12992 0.13314 0.13426 0.14016 0.14344 0.14582 0.14914 0.15218 0.16276 0.16418 0.17228 0.17710 0.17978 0.18595 0.18908 0.19954 0.20388 0.20734 0.21087 0.21556 0.21867 0.22496 0.23594 0.23857 0.24369 0.24625 0.24936 0.25863 0.26018 0.26988 0.27679 0.28056 0.28667 0.29170 0.29502 0.30004 0.31333 0.31557 0.31940 0.33108 0.33613 0.34209 0.34353 0.34641 0.35149 0.36002 0.36190 0.36462 0.36570 0.37163 0.37372 0.37738 0.38140 0.38666 0.39281 0.39471 0.39738 0.39857 0.40572 0.41003 0.41994 0.42655 0.43382 0.43605 0.43814 0.44012 0.45273 0.45605 0.46021 0.46578 0.47151 0.47639 0.48290 0.50112 0.50635 0.51573 0.51933 0.52650 0.55326 0.56563 0.57297 0.57837 0.58903 0.59210 0.60492 0.60727 0.61370 0.62210 0.62994 0.63321 0.64384 0.64918 0.65408 0.65630 0.67241 0.68592 0.69677 0.70702 0.72282 0.72781 0.74417 0.76164 0.79275 0.82241 0.83161 0.83536 0.87347 0.88622 0.90174 0.91662 0.92435 0.92723 0.94329 0.95193 0.95519 0.97185 0.97299 0.99032 1.00027 1.00149 1.01052 1.02419 1.03580 1.04665 1.05980 1.07813 1.12051 1.12582 1.13553 1.14745 1.15057 1.16021 1.17502 1.18230 1.19359 1.20292 1.22148 1.23560 1.25067 1.27023 1.27292 1.31160 1.31831 1.34876 1.39076 1.40272 1.42710 1.45590 1.48942 1.51352 1.53061 1.56303 22.29585 22.36785 22.45667 22.53270 22.55892 22.56771 22.57025 22.58869 22.60196 22.60989 22.64224 22.65110 22.68716 22.69110 22.69614 22.70628 22.74783 22.75035 22.77059 22.80040 22.81614 22.82657 31.55739 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 N C C C 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 -0.111562 0.076096 0.281310 0.241614 -0.673673 0.163124 0.179832 -0.463493 -0.430187 0.518681 -0.656915 -0.641770 -0.404149 -0.416240 -0.244257 -0.263614 -0.234118 -0.231022 -0.396869 -0.400660 -0.239570 -0.240180 -0.245781 0.218701 0.233714 0.269896 0.247456 0.200578 0.225790 0.244591 0.256906 0.212906 0.207548 0.238400 0.239549 0.224747 0.225294 0.222972 0.224734 0.242076 0.230198 0.221574 0.221611 0.224160 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 N C C C C C C C C C C C C C C C C C C C C C C -0.111562 0.076096 0.281310 0.241614 -0.221258 0.163124 0.179832 -0.193596 -0.182731 0.518681 0.014044 0.035589 -0.165749 -0.176691 -0.019510 -0.038320 -0.011146 -0.006289 -0.154793 -0.170462 -0.017996 -0.018569 -0.021621 0.00000 2.85664071e-01 -1.12789923e-01 2.05503018e-02 2.14422179e+02 -3.77088369e+01 2.66931047e+02 -2.04306341e+01 -1.35561096e+01 2.15469845e+02 -10.6587 -8.3988 -2.4212 -0.0008 -0.0006 0.0003 25.1471 38.8556 58.3029 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0366 38.8505 58.2767 61.5475 85.4662 105.3316 109.3291 153.4721 166.0619 173.9250 219.9331 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