Gaussian 09 GINC-KIMIK2153 CBGUSER 000152499 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 342.28759999999977 0 1 AuxInfo=1/0/N:27,28,23,24,25,26,19,20,21,22,13,14,15,16,8,9,10,4,5,17,18,11,12,6,7,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2/rA:47N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s6;s7;s2s9;s3s10;s4;s5;s11s13;s12s14;s2;s3;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s8;s9;s10;s13;s14;s15;s16;s2;s3;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14219.inp" -scrdir="/scratch/" chk=000152499.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000152499 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 14 14 14 12 12 12 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 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 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 2 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R49 R50 R51 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 9 9 10 10 11 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 6 7 11 17 36 12 18 37 6 8 13 7 8 14 9 10 29 11 30 12 31 15 16 15 32 16 33 34 35 19 20 21 22 23 38 24 39 25 40 26 41 27 42 27 43 28 44 28 45 46 47 1.347 1.3471 1.4104 1.4084 1.0162 1.4105 1.4084 1.0163 1.405 1.3986 1.4058 1.4052 1.3984 1.4058 1.3924 1.3923 1.0892 1.397 1.0889 1.3971 1.0889 1.389 1.389 1.3918 1.0878 1.3918 1.0878 1.0865 1.0866 1.3959 1.396 1.3959 1.3962 1.3949 1.0871 1.3949 1.0865 1.3949 1.0871 1.3949 1.0865 1.3949 1.086 1.395 1.0861 1.395 1.086 1.3948 1.086 1.0859 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 11 17 12 12 18 6 6 8 7 7 8 1 1 4 1 1 5 4 4 5 6 6 11 7 7 12 2 2 9 3 3 10 4 4 15 5 5 16 11 11 13 12 12 14 2 2 19 3 3 21 17 17 23 17 17 24 18 18 25 18 18 26 19 19 27 20 20 27 21 21 28 22 22 28 23 23 24 25 25 26 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 7 17 36 36 18 37 37 8 13 13 8 14 14 4 9 9 5 10 10 5 29 29 11 30 30 12 31 31 9 15 15 10 16 16 15 32 32 16 33 33 13 34 34 14 35 35 19 20 20 21 22 22 23 38 38 24 39 39 25 40 40 26 41 41 27 42 42 27 43 43 28 44 44 28 45 45 24 46 46 26 47 47 120.0929 132.6281 113.658 113.7139 132.6286 113.6536 113.7178 117.771 120.4565 121.7725 117.7749 120.4426 121.7825 121.897 120.0627 118.0403 121.8886 120.0622 118.0492 120.5755 119.7083 119.7161 121.6621 118.1066 120.2163 121.6568 118.1147 120.2136 119.969 120.066 119.965 119.9595 120.0745 119.9659 120.3711 120.616 119.0129 120.3816 120.6088 119.0096 119.5049 120.961 119.534 119.5039 120.9657 119.5304 120.0794 120.0779 119.8428 120.0809 120.0788 119.8402 120.0757 120.6392 119.2851 120.0815 121.5461 118.3581 120.0763 120.6335 119.2902 120.0803 121.5428 118.363 120.0091 120.0056 119.9853 120.0025 120.0184 119.9784 120.0068 120.0032 119.9899 120.0003 120.0163 119.9826 119.9885 120.0064 120.0051 119.9961 119.9956 120.0082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 7 7 6 6 17 17 36 36 11 11 36 36 18 18 37 37 12 12 37 37 8 8 13 13 6 6 13 13 6 6 8 8 8 8 14 14 7 7 14 14 7 7 8 8 1 1 4 4 1 1 5 5 6 6 30 30 7 7 31 31 2 2 9 9 3 3 10 10 4 4 32 32 5 5 33 33 2 2 20 20 2 2 19 19 3 3 22 22 3 3 21 21 17 17 38 38 17 17 39 39 18 18 40 40 18 18 41 41 19 19 42 42 20 20 43 43 21 21 44 44 22 22 45 45 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 6 6 7 7 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 6 6 6 6 8 8 8 8 13 13 13 13 7 7 7 7 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 4 9 5 10 9 15 9 15 19 20 19 20 10 16 10 16 21 22 21 22 1 9 1 9 5 29 5 29 15 32 15 32 1 10 1 10 4 29 4 29 16 33 16 33 11 30 11 30 12 31 12 31 2 15 2 15 3 16 3 16 13 34 13 34 14 35 14 35 11 34 11 34 12 35 12 35 23 38 23 38 24 39 24 39 25 40 25 40 26 41 26 41 27 42 27 42 27 43 27 43 28 44 28 44 28 45 28 45 24 46 24 46 23 46 23 46 26 47 26 47 25 47 25 47 0.0124 179.9953 -0.0063 -179.9991 -29.9045 150.0534 149.9959 -30.0462 149.9458 -30.0398 -29.9546 150.0599 30.0034 -149.951 -149.9815 30.0642 -150.0505 29.9709 29.9343 -150.0443 -0.0157 -179.9989 179.9878 0.0045 0.0131 -179.9981 -179.9904 -0.0016 -0.0067 -179.9822 179.9969 0.0214 0.0039 179.9969 -179.9993 -0.0063 -0.0075 -179.9963 179.9957 0.0069 0.0069 179.9812 -179.9964 -0.0222 -179.9863 1.4201 -0.0027 -178.5963 -179.9987 -1.4058 0.0082 178.6011 179.961 0.003 -1.4746 178.5674 -179.9649 -0.0105 1.4713 -178.5744 -179.9629 -0.0251 -0.005 179.9329 179.9651 0.0281 0.0107 -179.9262 0.0068 -179.9319 179.9827 0.044 -0.009 179.9288 -179.9837 -0.0458 -179.9878 -0.0521 -0.0022 179.9335 179.9955 -1.4024 0.0099 178.612 -179.9845 0.0628 -0.0058 -179.9586 -179.9982 1.3831 0.0232 -178.5956 -0.0151 -179.9931 -179.9516 0.0704 -0.0004 179.6745 -178.6466 1.0283 -0.0167 179.9923 179.9366 -0.0543 -0.018 -179.6988 178.6442 -1.0365 0.0247 -179.9161 -179.9974 0.0619 -0.0169 179.9238 -179.6919 0.2488 0.0219 179.9306 -179.9871 -0.0784 -0.0046 -179.9133 179.6763 -0.2324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 282 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 47 47 47 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= 21321 NPrTT= 110391 LenC2= 16275 LenP2D= 49727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.23D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00948 0.01553 0.01569 0.01569 0.01581 0.01621 0.01973 0.01980 0.01984 0.02029 0.02061 0.02061 0.02075 0.02083 0.02103 0.02108 0.02110 0.02121 0.02135 0.02137 0.02143 0.02149 0.02149 0.02151 0.02152 0.02154 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02159 0.02164 0.02168 0.02194 0.02201 0.02205 0.02217 0.02262 0.02315 0.02621 0.14461 0.15736 0.15987 0.15989 0.15996 0.15997 0.15999 0.15999 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16009 0.16144 0.21234 0.22000 0.22000 0.22002 0.22015 0.22339 0.22391 0.22430 0.23444 0.23466 0.23497 0.23507 0.23544 0.24390 0.24598 0.24882 0.24959 0.24989 0.24990 0.24998 0.31682 0.34893 0.34942 0.35037 0.35060 0.35072 0.35150 0.35156 0.35202 0.35215 0.35218 0.35255 0.35269 0.35276 0.35280 0.35282 0.35346 0.35811 0.38345 0.41024 0.41835 0.41984 0.42144 0.42192 0.42402 0.42407 0.43094 0.43931 0.44112 0.44256 0.44496 0.44809 0.44940 0.45028 0.45115 0.45484 0.45555 0.45841 0.46171 0.46305 0.46320 0.46384 0.46472 0.46476 0.46523 0.46771 0.46958 0.47091 0.48040 0.51771 0.54632 0.54878 RFO step: Lambda=-1.27668357D-07. 1 2 0.00074114 0.00000082 0.00000012 0.00000003 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 R49 R50 R51 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.59694 2.59694 2.66053 2.67677 1.93098 2.66053 2.67676 1.93098 2.76447 2.67146 2.71705 2.76447 2.67146 2.71705 2.70782 2.70782 2.07451 2.65018 2.06229 2.65018 2.06229 2.74104 2.74104 2.61838 2.07260 2.61839 2.07260 2.07418 2.07418 2.69155 2.68876 2.69155 2.68876 2.66259 2.07435 2.66609 2.06479 2.66258 2.07435 2.66609 2.06479 2.67361 2.07077 2.67214 2.07098 2.67361 2.07077 2.67214 2.07098 2.06896 2.06896 2.06386 2.27321 2.00618 2.00326 2.27324 2.00618 2.00325 2.06210 2.06657 2.15447 2.06209 2.06657 2.15447 2.14082 2.05799 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0.00003 0.00012 0.00019 -0.00013 0.00008 -0.00007 0.00014 0.00004 -0.00003 -0.00011 -0.00018 -0.00042 -0.00021 -0.00021 0.00000 0.00038 0.00017 0.00031 0.00010 0.00041 0.00021 0.00020 0.00000 -0.00037 -0.00016 -0.00030 -0.00010 2.59697 2.59697 2.66063 2.67681 1.93098 2.66064 2.67680 1.93098 2.76461 2.67154 2.71700 2.76461 2.67154 2.71700 2.70788 2.70788 2.07447 2.65028 2.06227 2.65028 2.06227 2.74091 2.74091 2.61848 2.07261 2.61848 2.07261 2.07420 2.07420 2.69166 2.68873 2.69166 2.68873 2.66254 2.07436 2.66616 2.06480 2.66254 2.07436 2.66616 2.06480 2.67367 2.07079 2.67213 2.07098 2.67367 2.07079 2.67213 2.07098 2.06897 2.06897 2.06386 2.27336 2.00609 2.00320 2.27336 2.00609 2.00320 2.06215 2.06658 2.15441 2.06215 2.06658 2.15441 2.14082 2.05802 2.08430 2.14082 2.05802 2.08430 2.09658 2.09330 2.09330 2.11010 2.03669 2.13565 2.11010 2.03669 2.13565 2.17530 2.02562 2.08190 2.17529 2.02563 2.08190 2.11098 2.07711 2.09507 2.11098 2.07711 2.09507 2.11234 2.07374 2.09706 2.11234 2.07374 2.09706 2.05587 2.15160 2.07436 2.05586 2.15161 2.07436 2.10572 2.08481 2.09260 2.09299 2.10149 2.08810 2.10572 2.08481 2.09260 2.09299 2.10149 2.08810 2.10221 2.08430 2.09663 2.11443 2.07585 2.09284 2.10221 2.08430 2.09664 2.11443 2.07585 2.09284 2.07654 2.10308 2.10355 2.07654 2.10309 2.10355 -0.00065 -3.13228 0.00065 3.13228 -0.28905 2.88199 2.81504 -0.29711 2.75683 -0.44148 -0.34731 2.73757 0.28917 -2.88187 -2.81501 0.29714 -2.75705 0.44123 0.34717 -2.73773 0.00097 3.13245 -3.13012 0.00136 -0.00127 -3.13742 3.12925 -0.00690 -0.01276 3.13748 3.13993 0.00699 -0.00096 -3.13245 3.13013 -0.00136 0.00127 3.13742 -3.12926 0.00690 0.01276 -3.13749 -3.13993 -0.00699 -3.13729 0.04465 0.01393 -3.08732 3.13729 -0.04465 -0.01394 3.08731 -3.12904 -0.01777 -0.03012 3.08115 3.12904 0.01777 0.03012 -3.08114 3.12009 -0.03186 0.00627 3.13751 -3.12008 0.03187 -0.00627 -3.13750 0.00915 -3.12195 -3.14118 0.01090 -0.00916 3.12194 3.14118 -0.01091 3.09224 -0.06041 0.00478 3.13531 -3.09733 0.00671 -0.01302 3.09102 -3.09226 0.06039 -0.00478 -3.13531 3.09734 -0.00671 0.01301 -3.09104 0.00856 3.14034 -3.12192 0.00986 0.00815 3.13780 -3.09618 0.03347 -0.00856 -3.14034 3.12193 -0.00986 -0.00815 -3.13779 3.09619 -0.03346 -0.01348 3.13197 3.13799 0.00026 0.00515 -3.14030 -3.12438 0.01336 0.01347 -3.13197 -3.13800 -0.00025 -0.00515 3.14029 3.12438 -0.01336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000016 0.002526 0.000742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.806469e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 9 9 10 10 11 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 6 7 11 17 36 12 18 37 6 8 13 7 8 14 9 10 29 11 30 12 31 15 16 15 32 16 33 34 35 19 20 21 22 23 38 24 39 25 40 26 41 27 42 27 43 28 44 28 45 46 47 1.3742 1.3742 1.4079 1.4165 1.0218 1.4079 1.4165 1.0218 1.4629 1.4137 1.4378 1.4629 1.4137 1.4378 1.4329 1.4329 1.0978 1.4024 1.0913 1.4024 1.0913 1.4505 1.4505 1.3856 1.0968 1.3856 1.0968 1.0976 1.0976 1.4243 1.4228 1.4243 1.4228 1.409 1.0977 1.4108 1.0926 1.409 1.0977 1.4108 1.0926 1.4148 1.0958 1.414 1.0959 1.4148 1.0958 1.414 1.0959 1.0948 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 11 11 17 12 12 18 6 6 8 7 7 8 1 1 4 1 1 5 4 4 5 6 6 11 7 7 12 2 2 9 3 3 10 4 4 15 5 5 16 11 11 13 12 12 14 2 2 19 3 3 21 17 17 23 17 17 24 18 18 25 18 18 26 19 19 27 20 20 27 21 21 28 22 22 28 23 23 24 25 25 26 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 7 17 36 36 18 37 37 8 13 13 8 14 14 4 9 9 5 10 10 5 29 29 11 30 30 12 31 31 9 15 15 10 16 16 15 32 32 16 33 33 13 34 34 14 35 35 19 20 20 21 22 22 23 38 38 24 39 39 25 40 40 26 41 41 27 42 42 27 43 43 28 44 44 28 45 45 24 46 46 26 47 47 118.2506 130.2455 114.9459 114.7786 130.2469 114.9454 114.7778 118.1494 118.4058 123.4419 118.1493 118.406 123.4418 122.6601 117.9143 119.4232 122.6602 117.9142 119.4231 120.1303 119.9346 119.9344 120.9001 116.6858 122.3713 120.9001 116.6858 122.3713 124.6328 116.0606 119.2854 124.6327 116.0606 119.2854 120.9523 119.0017 120.0441 120.9523 119.0017 120.0441 121.0236 118.8056 120.168 121.0235 118.8056 120.1681 117.7975 123.2705 118.855 117.7965 123.272 118.8546 120.6479 119.4513 119.8977 119.9171 120.4059 119.6425 120.6483 119.4512 119.8974 119.9171 120.4065 119.6419 120.447 119.4185 120.1322 121.1488 118.9423 119.9053 120.447 119.4184 120.1323 121.1492 118.942 119.9052 118.9777 120.5047 120.5173 118.9774 120.5049 120.5174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 7 7 6 6 17 17 36 36 11 11 36 36 18 18 37 37 12 12 37 37 8 8 13 13 6 6 13 13 6 6 8 8 8 8 14 14 7 7 14 14 7 7 8 8 1 1 4 4 1 1 5 5 6 6 30 30 7 7 31 31 2 2 9 9 3 3 10 10 4 4 32 32 5 5 33 33 2 2 20 20 2 2 19 19 3 3 22 22 3 3 21 21 17 17 38 38 17 17 39 39 18 18 40 40 18 18 41 41 19 19 42 42 20 20 43 43 21 21 44 44 22 22 45 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 6 6 7 7 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 6 6 6 6 8 8 8 8 13 13 13 13 7 7 7 7 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 4 9 5 10 9 15 9 15 19 20 19 20 10 16 10 16 21 22 21 22 1 9 1 9 5 29 5 29 15 32 15 32 1 10 1 10 4 29 4 29 16 33 16 33 11 30 11 30 12 31 12 31 2 15 2 15 3 16 3 16 13 34 13 34 14 35 14 35 11 34 11 34 12 35 12 35 23 38 23 38 24 39 24 39 25 40 25 40 26 41 26 41 27 42 27 42 27 43 27 43 28 44 28 44 28 45 28 45 24 46 24 46 23 46 23 46 26 47 26 47 25 47 25 -0.0353 -179.4671 0.0353 179.4664 -16.6311 165.062 161.2445 -17.0624 157.9755 -25.258 -19.903 156.8636 16.6442 -165.0502 -161.2387 17.0669 -157.9912 25.2418 19.8946 -156.8724 0.0487 179.4723 -179.3542 0.0694 -0.0613 -179.7634 179.3093 -0.3928 -0.7268 179.7728 179.9041 0.4037 -0.0488 -179.4716 179.354 -0.0689 0.0613 179.7634 -179.3091 0.393 0.7269 -179.773 -179.9042 -0.404 -179.7491 2.5755 0.8 -176.8753 179.7488 -2.5767 -0.8011 176.8734 -179.2651 -1.009 -1.7244 176.5317 179.2646 1.0099 1.7248 -176.5299 178.7482 -1.8542 0.3454 179.743 -178.7471 1.8556 -0.3456 -179.7429 0.5313 -178.8582 -179.9735 0.6371 -0.5316 178.8576 179.9735 -0.6374 177.1753 -3.4619 0.2619 179.6247 -177.4654 0.3923 -0.7312 177.1264 -177.1762 3.4606 -0.2623 -179.6254 177.4657 -0.3916 0.7311 -177.1262 0.4829 179.9331 -178.877 0.5731 0.4695 179.7809 -177.4046 1.9068 -0.4828 -179.9329 178.8776 -0.5725 -0.4688 -179.7808 177.405 -1.907 -0.748 179.4606 179.8059 0.0145 0.2733 -179.9353 -179.0315 0.7599 0.7484 -179.4606 -179.8055 -0.0145 -0.2742 179.9349 179.0313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 342.28759999999977 AuxInfo=1/0/N:27,28,23,24,25,26,19,20,21,22,13,14,15,16,8,9,10,4,5,17,18,11,12,6,7,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2/rA:47N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s6;s7;s2s9;s3s10;s4;s5;s11s13;s12s14;s2;s3;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s8;s9;s10;s13;s14;s15;s16;s2;s3;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.803842 0.000000 4.803860 9.605600 0.000000 2.405941 4.197003 6.399283 0.000000 2.406052 6.399237 4.197197 2.429300 0.000000 1.346989 3.716998 6.019714 1.405037 2.764907 0.000000 1.347053 6.019767 3.716947 2.764956 1.405211 2.334200 0.000000 2.770051 5.595264 5.595219 1.398638 1.398401 2.400330 2.400326 0.000000 2.373212 2.430919 7.176323 2.398362 4.157236 1.392371 3.607969 3.665296 0.000000 2.373216 7.176308 2.430933 4.157233 2.398578 3.607903 1.392318 3.665258 4.746200 0.000000 3.658903 1.410445 8.437840 2.786616 5.026773 2.435612 4.769707 4.185007 1.396966 6.012283 0.000000 3.659003 8.437910 1.410465 5.026849 2.786792 4.769712 2.435617 4.184945 6.012370 1.397096 7.205000 0.000000 3.681452 3.694423 7.792026 1.405781 3.725470 2.439819 4.170164 2.450098 2.772201 5.562479 2.402196 6.408940 0.000000 3.681460 7.791998 3.694477 3.725580 1.405772 4.170100 2.439793 2.450002 5.562468 2.772239 6.408898 2.402158 4.899900 0.000000 4.168444 2.425232 8.708582 2.427273 4.856336 2.821666 4.996189 3.716235 2.412308 6.354982 1.389014 7.375871 1.391765 6.133747 0.000000 4.168512 8.708604 2.425338 4.856442 2.427383 4.996165 2.821667 3.716154 6.355025 2.412416 7.375854 1.388996 6.133766 1.391754 7.283000 0.000000 5.346020 1.408434 10.038896 5.248517 7.248020 4.497528 6.650980 6.619574 3.121018 7.652202 2.581421 8.987197 4.943597 8.650773 3.747332 9.431362 0.000000 5.346344 10.039248 1.408372 7.248084 5.248617 6.651167 4.497610 6.619431 7.652564 3.121241 8.987385 2.581387 8.650820 4.943337 9.431462 3.747066 10.285600 0.000000 6.491547 2.429609 11.120924 6.472558 8.466425 5.702124 7.818789 7.850427 4.310118 8.761797 3.753613 10.120749 6.113570 9.871795 4.849929 10.621574 1.395907 11.316581 0.000000 5.133458 2.429690 9.602243 5.379037 7.124657 4.491949 6.414708 6.656191 3.252337 7.295087 3.122426 8.630325 5.300033 8.491933 4.305686 9.163662 1.396021 9.713850 2.415963 0.000000 6.492469 11.121994 2.429602 8.467143 6.473229 7.819615 5.702781 7.850901 8.762818 4.310816 10.121635 3.753935 9.872535 6.113788 10.622387 4.850035 11.317077 1.395939 12.262000 10.770619 0.000000 5.133842 9.602656 2.429774 7.124400 5.378729 6.414850 4.491883 6.655608 7.295538 3.252555 8.630469 3.122249 8.491623 5.299244 9.163527 4.304981 9.714183 1.396168 10.770742 8.984700 2.416087 0.000000 7.310966 3.705368 11.745750 7.588915 9.434639 6.687667 8.655290 8.937635 5.313444 9.466617 4.957904 10.852065 7.343305 10.830359 6.120966 11.474377 2.417850 11.784787 1.394922 2.789656 12.670776 11.135535 0.000000 6.137057 3.705434 10.319534 6.680714 8.251884 5.691126 7.411489 7.909321 4.498204 8.128196 4.498989 9.477440 6.681214 9.589481 5.699400 10.139894 2.417970 10.255603 2.789807 1.394864 11.233920 9.419035 2.415962 0.000000 7.312274 11.747393 3.705346 9.435515 7.589585 8.656478 6.688509 8.938129 9.468148 5.314320 10.853401 4.958196 10.831271 7.343341 11.475488 6.120857 11.785908 2.417880 12.671652 11.135796 1.394916 2.789717 12.935400 11.435158 0.000000 6.137771 10.320380 3.705539 8.251814 6.680548 7.411950 5.691297 7.908872 8.129052 4.498625 9.477937 4.498943 9.589359 6.680483 10.140015 5.698751 10.256373 2.418132 11.234701 9.419220 2.789919 1.394922 11.435529 9.658000 2.416009 0.000000 7.156506 4.200558 11.374431 7.678786 9.339347 6.683217 8.474475 8.963770 5.391064 9.179923 5.259124 10.557888 7.586708 10.703018 6.476793 11.254630 2.792123 11.289087 2.416184 2.416085 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11.801850 10.612836 8.311536 7.919696 11.769060 8.735178 2.556741 7.005974 5.037176 5.111845 0.000000 5.318681 2.615731 9.896785 3.453291 5.893476 3.945490 6.125859 4.663938 3.446485 7.526820 2.200664 8.526132 2.157116 7.168691 1.097607 8.349637 4.002044 10.648208 4.814227 4.921160 11.964607 10.349303 6.182241 6.264735 12.886519 11.407700 6.815790 12.638760 4.859382 4.373935 7.893560 2.486319 7.332558 0.000000 5.318682 9.896784 2.615731 5.893475 3.453291 6.125860 3.945491 4.663939 7.526820 3.446485 8.526132 2.200663 7.168692 2.157117 8.349637 1.097606 10.648162 4.002001 11.964479 10.349286 4.814163 4.921126 12.886352 11.407621 6.182163 6.264681 12.638614 6.815722 4.859378 7.893562 4.373934 7.332562 2.486322 9.308703 0.000000 5.714452 1.021831 10.591890 4.746788 7.096248 4.512768 6.866920 6.141287 3.341027 8.110861 2.059081 9.328282 3.901243 8.499244 2.525684 9.484773 2.064905 11.092772 2.558305 3.346334 12.365705 10.598182 3.949958 4.494919 13.098318 11.449275 4.750669 12.679558 6.633642 3.764481 8.175921 4.590831 8.895352 2.285579 10.532624 0.000000 5.714438 10.591872 1.021831 7.096237 4.746780 6.866907 4.512758 6.141280 8.110846 3.341015 9.328267 2.059078 8.499233 3.901243 9.484759 2.525689 11.092690 2.064892 12.365514 10.598138 2.558247 3.346356 13.098070 11.449148 3.949910 4.494925 12.679337 4.750652 6.633634 8.175906 3.764462 8.895345 4.590835 10.532610 2.285596 11.356267 0.000000 7.221908 2.642200 12.039466 6.818026 9.001414 6.258984 8.510569 8.220051 4.891087 9.577537 3.996571 10.896195 6.160699 10.427477 4.820140 11.268863 2.184271 12.337946 1.097699 3.446005 13.523873 11.721945 2.175321 3.911642 14.083214 12.367027 3.443767 13.543133 8.820976 4.815001 9.411218 6.901374 10.940326 4.608585 12.347632 2.351428 12.869278 0.000000 4.284332 2.763537 8.772051 4.885532 6.420318 3.806564 5.585375 6.099040 2.647287 6.408787 2.917685 7.754633 5.019321 7.794281 4.216570 8.360789 2.189062 8.880828 3.447469 1.092639 10.156847 8.016011 3.921282 2.170059 10.613126 8.594013 3.443710 9.901755 6.983609 2.152501 6.122273 6.042983 8.527588 4.814840 9.439650 3.722045 9.709735 4.357408 0.000000 7.222062 12.039657 2.642178 9.001541 6.818107 8.510724 6.259105 8.220144 9.577715 4.891197 10.896370 3.996615 10.427610 6.160729 11.269017 4.820139 12.338056 2.184274 13.523884 11.722059 1.097699 3.446005 14.083146 12.367036 2.175316 3.911635 13.543062 3.443765 8.821044 9.411417 4.815144 10.940443 6.901382 12.347786 4.608520 12.869501 2.351331 14.097256 10.900700 0.000000 4.284271 8.771979 2.763573 6.420263 4.885490 5.585314 3.806515 6.098994 6.408719 2.647254 7.754567 2.917678 7.794225 5.019298 8.360727 4.216562 8.880715 2.189068 10.156659 8.015922 3.447472 1.092638 10.612893 8.593856 3.921281 2.170052 9.901534 3.443708 6.983565 6.122196 2.152487 8.527537 6.042962 9.439589 4.814842 9.709669 3.722108 10.900495 7.081945 4.357415 0.000000 8.592558 4.599784 13.187359 8.739427 10.705976 7.895862 9.958024 10.128539 6.465726 10.810940 5.918188 12.197862 8.301295 12.135578 6.998009 12.800043 3.449376 13.234396 2.168584 3.925177 14.347747 12.425153 1.095803 3.434437 14.681519 12.813425 2.181520 13.953325 10.859573 6.016912 10.420901 9.143909 12.782528 6.916947 13.897038 4.641183 14.098958 2.494393 5.017006 15.041450 11.649023 0.000000 6.299678 4.657925 10.262790 7.314223 8.627520 6.113762 7.585211 8.479609 4.965646 8.109151 5.234380 9.470110 7.480307 9.942677 6.585524 10.308196 3.439896 10.060380 3.909852 2.165166 11.198984 8.987586 3.433105 1.095917 11.363909 9.199571 2.178477 10.427547 9.412283 4.170903 7.551862 8.504008 10.770241 7.049254 11.368088 5.455139 11.260387 5.007518 2.481806 12.063818 8.165360 4.345225 0.000000 8.592762 13.187633 4.599767 10.706134 8.739513 9.958228 7.896007 10.128644 10.811188 6.465859 12.198106 5.918228 12.135746 8.301313 12.800249 6.997992 13.234600 3.449380 14.347870 12.425349 2.168580 3.925179 14.681565 12.813520 1.095803 3.434434 13.953356 2.181522 10.859644 10.421185 6.017110 12.782671 9.143896 13.897245 6.916858 14.099264 4.641117 15.041571 11.649293 2.494385 5.017006 15.607652 12.338907 0.000000 6.299752 10.262877 4.657935 8.627555 7.314228 7.585275 6.113804 8.479618 8.109235 4.965698 9.470187 5.234386 9.942712 7.480286 10.308249 6.585497 10.060435 3.439895 11.198981 8.987650 3.909845 2.165164 11.363857 9.199567 3.433102 1.095917 10.427493 2.178475 9.412274 7.551964 4.171024 10.770261 8.503972 11.368140 7.049203 11.260480 5.455156 12.063805 8.165493 5.007512 2.481791 12.338822 8.544950 4.345224 0.000000 8.230979 5.361220 12.416340 8.955535 10.564137 7.852684 9.586231 10.251854 6.508501 10.198126 6.402323 11.593154 8.848355 11.943027 7.706482 12.397965 3.946839 12.232087 3.444363 3.451649 13.305380 11.226267 2.184710 2.184143 13.445213 11.397260 1.094845 12.536201 11.123893 5.781074 9.636516 9.818949 12.724828 7.903831 13.481979 5.824705 13.396282 4.349227 4.345074 14.127208 10.470723 2.520660 2.516426 14.365721 10.762882 0.000000 8.231160 12.416581 5.361223 10.564266 8.955599 9.586407 7.852806 10.251932 10.198345 6.508619 11.593366 6.402356 11.943163 8.848360 12.398137 7.706464 12.232279 3.946847 13.305510 11.226454 3.444362 3.451653 13.445279 11.397362 2.184713 2.184143 12.536251 1.094845 11.123940 9.636772 5.781269 12.724938 9.818927 13.482152 7.903757 13.396542 5.824686 14.127336 10.470972 4.349226 4.345069 14.365749 10.762973 2.520666 2.516426 12.815547 0.000000 0.2650101 0.0726591 0.0578086 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= 293 293 293 293 293 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 21321 NPrTT= 110391 LenC2= 16009 LenP2D= 48841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.46D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 290 290 290 290 290 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1126.39768211315 -1126.54014363657 -0.142461523424 -1126.64857374739 -0.108430110817 -1124.29289069230 2.355683055089 -1126.48984507711 -2.196954384811 -1126.76635144687 -0.276506369764 -1126.79153846178 -0.025187014907 -1126.79453114824 -0.002992686457 -1126.79601600822 -0.001484859981 -1126.79606381062 -0.000047802400 -1126.79606719224 -0.000003381624 -1126.79576454136 0.000302650882 -1126.79576522360 -0.000000682237 -1126.79576497977 0.000000243825 -1126.79576543636 -0.000000456592 -1126.79576547300 -0.000000036638 -1126.79576547590 -0.000000002894 -1126.79576547638 -0.000000000486 -1126.79576547643 -0.000000000046 -1126.79576548 19 1.122838056092e+03 -7.001893119347e+03 2.560921910376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302893741. IVT= 327740 IEndB= 327740 NGot= 2818572288 MDV= 1531909268 LenX= 1531909268 LenY= 1531807703 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= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.22191487e-04 -1.08980179e+00 5.91928940e-02 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 7 7 7 6 6 6 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 0.000054308 0.033285420 -0.008317157 -0.014565536 -0.018219016 -0.004743337 0.014579225 -0.018287798 -0.004787863 0.010940517 -0.034374443 0.009108533 -0.010740224 -0.034124675 0.009049833 0.006128050 0.013974263 -0.001998652 -0.006250864 0.013881833 -0.001984887 -0.000154950 -0.012312761 0.003284757 -0.018164757 0.021731710 -0.004888238 0.018280631 0.021631012 -0.004866554 0.001025345 0.052152356 -0.006100160 -0.001113631 0.052228926 -0.006096020 -0.024695599 -0.005522701 -0.000621796 0.024682745 -0.005562728 -0.000622349 0.003186346 -0.040557924 0.007242297 -0.003141217 -0.040571847 0.007234195 0.019176334 -0.015632206 -0.000827537 -0.019180222 -0.015525918 -0.000720064 -0.012268817 -0.001329190 -0.010341858 0.011204622 0.007038534 0.014228128 0.012242315 -0.001332981 -0.010295613 -0.011162306 0.006995289 0.014135016 -0.007105916 0.001466633 -0.003361657 0.004251980 0.001972820 0.004832373 0.007024171 0.001481988 -0.003365046 -0.004305123 0.001839099 0.004811025 -0.004091199 0.016556077 0.001621227 0.004258566 0.016667050 0.001599832 0.000002487 -0.005458859 0.001444573 0.000609632 0.002802228 -0.000577849 -0.000615021 0.002831932 -0.000589533 0.001799966 -0.005493338 0.001504587 -0.001793253 -0.005509187 0.001510284 -0.006494667 -0.001837771 0.001407114 0.006452139 -0.001806837 0.001393374 -0.005095374 -0.003887346 -0.001779159 0.005061869 -0.003849258 -0.001774739 -0.001343833 -0.004714266 -0.005043548 0.003793662 -0.005373943 0.000713919 0.001359361 -0.004714915 -0.005072913 -0.003786834 -0.005362963 0.000703877 -0.004631882 0.002220516 -0.003961378 0.003162386 0.002769014 0.004768591 0.004640736 0.002232434 -0.003953062 -0.003186841 0.002799670 0.004821384 -0.001517142 0.006445682 0.000639272 0.001487816 0.006358387 0.000636776 0.052228926 0.012379890 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1126.82609326611 -1126.82632008257 -0.000226816461 -1126.82630809108 0.000011991490 -1126.82632221674 -0.000014125659 -1126.82612598138 0.000196235358 -1126.82612538654 0.000000594845 -1126.82612639065 -0.000001004110 -1126.82612666084 -0.000000270191 -1126.82612673811 -0.000000077277 -1126.82612673860 -0.000000000481 -1126.82612673897 -0.000000000372 -1126.82612673897 0.000000000001 -1126.82612674 12 1.121005819925e+03 -6.928859501749e+03 2.525386908283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302893741. IVT= 327740 IEndB= 327740 NGot= 2818572288 MDV= 1531909268 LenX= 1531909268 LenY= 1531807703 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= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|47 H 1S|2S 1.15974 0.83026 0.88158 0.78646 0.91477 1.14352 0.86413 -0.11254 0.29657 0.29462 1.15905 0.83120 0.81203 0.76899 0.97245 0.96914 1.19053 0.17385 0.15868 0.48490 1.15905 0.83120 0.81203 0.76899 0.97245 0.96915 1.19051 0.17385 0.15870 0.48487 1.17431 0.81387 0.75397 0.40799 0.92459 0.90728 0.79084 -0.15094 -0.28502 0.20871 1.17431 0.81387 0.75397 0.40799 0.92459 0.90728 0.79084 -0.15094 -0.28503 0.20871 1.17439 0.81376 0.76417 0.42245 0.90206 0.90194 0.76961 0.01266 0.07731 0.21923 1.17439 0.81376 0.76417 0.42245 0.90206 0.90194 0.76961 0.01266 0.07732 0.21923 1.17437 0.81385 0.74991 0.60339 0.92952 0.93904 0.74390 0.05421 0.22599 0.24700 1.17427 0.81398 0.74345 0.56303 0.89456 0.94534 0.80829 0.12547 0.21265 0.25359 1.17427 0.81398 0.74345 0.56304 0.89456 0.94534 0.80828 0.12548 0.21265 0.25359 1.17440 0.81407 0.76487 0.33000 0.86414 0.90962 0.79512 -0.12637 -0.21738 0.18613 1.17440 0.81407 0.76487 0.33000 0.86413 0.90962 0.79513 -0.12636 -0.21739 0.18613 1.17438 0.81402 0.75209 0.55553 0.91721 0.93801 0.75954 0.08298 0.16970 0.24553 1.17438 0.81402 0.75209 0.55553 0.91721 0.93800 0.75954 0.08298 0.16970 0.24553 1.17434 0.81406 0.74557 0.57728 0.93835 0.89582 0.79026 0.20801 0.07524 0.26362 1.17434 0.81406 0.74557 0.57728 0.93835 0.89582 0.79025 0.20801 0.07523 0.26362 1.17440 0.81414 0.76628 0.31237 0.90613 0.82075 0.84129 -0.07740 -0.07470 0.05097 1.17440 0.81414 0.76629 0.31236 0.90613 0.82076 0.84127 -0.07745 -0.07467 0.05100 1.17434 0.81412 0.74729 0.54754 0.88034 0.91831 0.82799 0.14271 0.16584 0.22784 1.17433 0.81411 0.75034 0.53523 0.90667 0.90557 0.81764 0.19932 0.05925 0.21129 1.17434 0.81412 0.74728 0.54755 0.88035 0.91831 0.82799 0.14267 0.16586 0.22786 1.17433 0.81411 0.75034 0.53522 0.90669 0.90556 0.81763 0.19931 0.05926 0.21129 1.17443 0.81416 0.75728 0.51302 0.89267 0.90306 0.80541 0.16037 -0.01336 0.19063 1.17443 0.81413 0.75633 0.52894 0.87921 0.91360 0.80770 0.07446 0.06975 0.20220 1.17443 0.81416 0.75728 0.51302 0.89269 0.90305 0.80540 0.16036 -0.01335 0.19063 1.17443 0.81413 0.75633 0.52894 0.87923 0.91359 0.80769 0.07441 0.06977 0.20222 1.17439 0.81421 0.75250 0.52800 0.87194 0.92490 0.81379 0.06098 0.14638 0.17401 1.17439 0.81421 0.75250 0.52800 0.87196 0.92489 0.81378 0.06096 0.14638 0.17403 0.51548 0.23243 0.51181 0.19263 0.51181 0.19263 0.51557 0.25112 0.51557 0.25112 0.51534 0.26146 0.51534 0.26145 0.49899 0.20295 0.49899 0.20295 0.51554 0.26035 0.51490 0.21647 0.51554 0.26036 0.51490 0.21648 0.51619 0.25896 0.51599 0.25784 0.51619 0.25896 0.51599 0.25784 0.51569 0.25553 0.51569 0.25553 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 47 N N N C C C 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 -0.059127 -0.520820 -0.520817 0.454407 0.454403 -0.057569 -0.057571 -0.481171 -0.534632 -0.534635 0.505394 0.505399 -0.408974 -0.408972 -0.482534 -0.482536 0.465768 0.465767 -0.446332 -0.373757 -0.446336 -0.373745 -0.197681 -0.220741 -0.197682 -0.220740 -0.261093 -0.261099 0.252094 0.295563 0.295561 0.233308 0.233308 0.223206 0.223209 0.298054 0.298054 0.224110 0.268627 0.224102 0.268621 0.224855 0.226170 0.224854 0.226167 0.228782 0.228781 0.00000 -2.07843843e-04 -1.06281538e+00 -2.73303572e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0005 -2.7014 -0.0695 2.7023 -119.8811 -138.0622 -170.2735 -0.0016 -0.0002 2.8730 22.8578 4.6768 -27.5346 -0.0016 -0.0002 2.8730 -0.0286 -30.9871 -6.6183 -0.0103 -50.1446 -106.8441 -0.0116 2.4205 22.8125 0.0130 -16353.1038 -4593.3545 -377.2322 0.1967 -0.0671 0.1258 -0.7624 -0.0707 -36.6170 -3418.7149 -3336.5068 -991.0113 -81.2760 0.0121 0.0539 0 -1126.8261267 9.602E-9 2.96E-5 16.9942504,3.47706,-20.4713103,-0.0011826,-0.0001416,2.135976 C01 [X(C25H19N3)] -0.0002078 -1.0628154 -0.0273304 @ -0.000000058 0.000021030 -0.000014837 -0.000065104 -0.000001007 0.000016429 0.000064963 -0.000002881 0.000018933 -0.000045644 -0.000051494 0.000003525 0.000044619 -0.000052930 0.000003896 0.000007027 0.000057607 0.000005800 -0.000006440 0.000059057 0.000005050 0.000000542 -0.000075542 0.000024058 0.000044457 0.000036136 -0.000018981 -0.000044029 0.000035551 -0.000018116 0.000010093 -0.000083815 -0.000004580 -0.000010500 -0.000082263 -0.000006943 0.000058933 -0.000040953 0.000003809 -0.000058204 -0.000040789 0.000003838 -0.000035247 0.000113652 -0.000010467 0.000034880 0.000113177 -0.000010518 0.000072515 0.000004652 -0.000000521 -0.000071551 0.000006543 -0.000002339 -0.000039286 0.000029945 -0.000021140 -0.000011101 -0.000004214 -0.000005830 0.000038542 0.000029416 -0.000021390 0.000011593 -0.000004592 -0.000005424 -0.000013321 -0.000040716 0.000006236 -0.000015589 0.000025802 0.000008666 0.000012999 -0.000040011 0.000005746 0.000014693 0.000025750 0.000008404 0.000029748 0.000021120 0.000004560 -0.000028974 0.000020718 0.000004955 -0.000000130 0.000010402 -0.000000332 -0.000026347 -0.000003785 0.000009126 0.000026661 -0.000002983 0.000009778 -0.000013700 -0.000003166 0.000002551 0.000013725 -0.000003191 0.000002545 0.000006908 -0.000031577 -0.000009165 -0.000006904 -0.000031644 -0.000009252 0.000002368 -0.000001351 0.000011646 -0.000002248 -0.000001564 0.000012647 -0.000002936 -0.000004178 -0.000001291 0.000001578 -0.000005487 0.000006428 0.000002773 -0.000004159 -0.000001394 -0.000002318 -0.000006304 0.000006148 -0.000008102 0.000010407 -0.000003052 0.000008299 -0.000007885 0.000005657 0.000008128 0.000010461 -0.000002932 -0.000008325 -0.000007814 0.000005708 -0.000012821 0.000002499 -0.000013803 0.000012837 0.000002372 -0.000013831 342.28759999999977 AuxInfo=1/0/N:27,28,23,24,25,26,19,20,21,22,13,14,15,16,8,9,10,4,5,17,18,11,12,6,7,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2/rA:47N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s6;s7;s2s9;s3s10;s4;s5;s11s13;s12s14;s2;s3;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s8;s9;s10;s13;s14;s15;s16;s2;s3;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000152499 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C25H19N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 342.28759999999977 0 1 AuxInfo=1/0/N:27,28,23,24,25,26,19,20,21,22,13,14,15,16,8,9,10,4,5,17,18,11,12,6,7,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2/rA:47N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s6;s7;s2s9;s3s10;s4;s5;s11s13;s12s14;s2;s3;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s8;s9;s10;s13;s14;s15;s16;s2;s3;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28239.inp" -scrdir="/scratch/" chk=000152499-Freq.chk nprocshared=12 mem=21GB #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 000152499 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 14 14 14 12 12 12 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 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 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 2 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000105 0.000031 0.014890 0.004462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.419476e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2155.6406147001 318 748 318 95 95 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 47 47 47 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 0 342.28759999999977 AuxInfo=1/0/N:27,28,23,24,25,26,19,20,21,22,13,14,15,16,8,9,10,4,5,17,18,11,12,6,7,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2/rA:47N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s6;s7;s2s9;s3s10;s4;s5;s11s13;s12s14;s2;s3;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s8;s9;s10;s13;s14;s15;s16;s2;s3;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.893706 0.000000 4.893708 9.787002 0.000000 2.489663 4.276646 6.501497 0.000000 2.489662 6.501495 4.276646 2.450163 0.000000 1.374243 3.786336 6.117510 1.462896 2.814250 0.000000 1.374244 6.117508 3.786339 2.814249 1.462892 2.359003 0.000000 2.872839 5.690132 5.690134 1.413674 1.413676 2.467760 2.467759 0.000000 2.405312 2.488603 7.298530 2.500570 4.247128 1.432914 3.660604 3.775293 0.000000 2.405312 7.298528 2.488605 4.247129 2.500568 3.660604 1.432915 3.775293 4.809989 0.000000 3.696692 1.407890 8.562742 2.872697 5.109976 2.466574 4.824829 4.285326 1.402416 6.085000 0.000000 3.696692 8.562739 1.407894 5.109975 2.872694 4.824829 2.466574 4.285325 6.085000 1.402416 7.289093 0.000000 3.769296 3.709189 7.930733 1.437802 3.790649 2.491692 4.248831 2.511180 2.850855 5.681310 2.468896 6.533943 0.000000 3.769295 7.930730 3.709191 3.790646 1.437801 4.248831 2.491690 2.511179 5.681309 2.850854 6.533942 2.468895 5.020783 0.000000 4.221617 2.424953 8.826799 2.456910 4.906070 2.848111 5.047168 3.766829 2.461869 6.439110 1.450495 7.466685 1.385590 6.234792 0.000000 4.221617 8.826797 2.424955 4.906068 2.456909 5.047168 2.848110 3.766829 6.439110 2.461870 7.466685 1.450494 6.234792 1.385590 7.359962 0.000000 5.414020 1.416488 10.216476 5.354701 7.368920 4.561514 6.744040 6.744388 3.137574 7.756018 2.562310 9.099877 5.002128 8.805542 3.788453 9.556986 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3.940539 6.796007 3.470974 7.559586 2.937981 8.799502 6.955395 4.201522 2.659967 9.417300 7.726030 4.998818 3.795430 8.938041 4.842029 5.597915 4.638347 0.000000 4.669191 4.579637 8.426314 2.190732 4.162232 3.485585 4.920178 2.757452 3.947617 6.338108 3.464294 7.018694 1.096774 5.183473 2.155105 6.501345 5.929809 9.414456 6.982367 6.509279 10.706898 9.374941 8.311549 7.919723 11.801964 10.612880 8.735197 11.769155 2.556748 5.037178 7.005973 0.000000 4.669189 8.426310 4.579640 4.162229 2.190732 4.920178 3.485583 2.757450 6.338106 3.947617 7.018692 3.464294 5.183471 1.096775 6.501343 2.155106 9.414426 5.929794 10.706805 9.374937 6.982362 6.509255 11.801851 10.612836 8.311536 7.919696 11.769061 8.735178 2.556741 7.005974 5.037176 5.111846 0.000000 5.318682 2.615731 9.896785 3.453291 5.893476 3.945491 6.125859 4.663938 3.446486 7.526820 2.200665 8.526131 2.157116 7.168690 1.097606 8.349637 4.002044 10.648208 4.814227 4.921160 11.964607 10.349303 6.182241 6.264735 12.886519 11.407700 6.815791 12.638760 4.859381 4.373936 7.893560 2.486318 7.332559 0.000000 5.318682 9.896784 2.615731 5.893476 3.453291 6.125860 3.945491 4.663939 7.526820 3.446485 8.526132 2.200663 7.168692 2.157118 8.349638 1.097607 10.648162 4.002001 11.964479 10.349285 4.814164 4.921127 12.886353 11.407622 6.182164 6.264681 12.638615 6.815723 4.859379 7.893562 4.373934 7.332562 2.486322 9.308703 0.000000 5.714452 1.021831 10.591890 4.746788 7.096248 4.512768 6.866920 6.141287 3.341027 8.110861 2.059080 9.328281 3.901243 8.499243 2.525684 9.484772 2.064905 11.092772 2.558305 3.346333 12.365705 10.598182 3.949958 4.494919 13.098318 11.449275 4.750669 12.679558 6.633642 3.764481 8.175920 4.590830 8.895352 2.285579 10.532624 0.000000 5.714437 10.591871 1.021831 7.096237 4.746779 6.866906 4.512757 6.141279 8.110845 3.341015 9.328266 2.059078 8.499233 3.901243 9.484759 2.525689 11.092690 2.064892 12.365513 10.598138 2.558248 3.346357 13.098070 11.449148 3.949911 4.494925 12.679337 4.750652 6.633633 8.175905 3.764462 8.895345 4.590835 10.532610 2.285596 11.356266 0.000000 7.221909 2.642201 12.039466 6.818026 9.001415 6.258984 8.510570 8.220051 4.891087 9.577537 3.996572 10.896195 6.160700 10.427477 4.820140 11.268863 2.184272 12.337946 1.097699 3.446005 13.523874 11.721945 2.175320 3.911642 14.083214 12.367027 3.443766 13.543133 8.820976 4.815001 9.411218 6.901374 10.940326 4.608586 12.347633 2.351429 12.869278 0.000000 4.284332 2.763537 8.772052 4.885532 6.420318 3.806564 5.585375 6.099041 2.647287 6.408788 2.917684 7.754633 5.019321 7.794281 4.216570 8.360789 2.189061 8.880829 3.447469 1.092639 10.156848 8.016012 3.921281 2.170059 10.613127 8.594014 3.443710 9.901755 6.983609 2.152502 6.122273 6.042982 8.527589 4.814840 9.439650 3.722045 9.709735 4.357408 0.000000 7.222062 12.039656 2.642178 9.001541 6.818107 8.510723 6.259104 8.220144 9.577715 4.891197 10.896370 3.996615 10.427611 6.160730 11.269018 4.820140 12.338056 2.184274 13.523884 11.722058 1.097699 3.446005 14.083147 12.367036 2.175317 3.911635 13.543063 3.443765 8.821044 9.411417 4.815145 10.940443 6.901382 12.347786 4.608520 12.869500 2.351332 14.097256 10.900700 0.000000 4.284270 8.771978 2.763573 6.420263 4.885489 5.585313 3.806514 6.098994 6.408719 2.647254 7.754566 2.917677 7.794225 5.019298 8.360727 4.216562 8.880715 2.189068 10.156658 8.015921 3.447472 1.092638 10.612893 8.593856 3.921282 2.170053 9.901535 3.443708 6.983565 6.122195 2.152487 8.527537 6.042962 9.439589 4.814842 9.709668 3.722108 10.900495 7.081945 4.357415 0.000000 8.592558 4.599784 13.187359 8.739426 10.705976 7.895861 9.958024 10.128539 6.465726 10.810940 5.918187 12.197862 8.301295 12.135577 6.998009 12.800042 3.449376 13.234396 2.168583 3.925177 14.347747 12.425153 1.095803 3.434437 14.681519 12.813424 2.181520 13.953325 10.859572 6.016912 10.420901 9.143908 12.782529 6.916947 13.897037 4.641183 14.098957 2.494393 5.017006 15.041450 11.649022 0.000000 6.299678 4.657925 10.262790 7.314223 8.627521 6.113762 7.585211 8.479610 4.965646 8.109151 5.234380 9.470109 7.480307 9.942677 6.585524 10.308196 3.439896 10.060380 3.909852 2.165167 11.198985 8.987585 3.433106 1.095917 11.363909 9.199571 2.178477 10.427547 9.412284 4.170904 7.551862 8.504008 10.770242 7.049255 11.368089 5.455139 11.260387 5.007518 2.481806 12.063818 8.165360 4.345225 0.000000 8.592762 13.187633 4.599768 10.706135 8.739513 9.958228 7.896007 10.128644 10.811188 6.465859 12.198107 5.918229 12.135747 8.301313 12.800250 6.997992 13.234601 3.449380 14.347871 12.425349 2.168580 3.925179 14.681566 12.813520 1.095803 3.434434 13.953357 2.181522 10.859644 10.421185 6.017111 12.782671 9.143896 13.897245 6.916858 14.099264 4.641118 15.041572 11.649294 2.494386 5.017006 15.607652 12.338907 0.000000 6.299752 10.262877 4.657935 8.627556 7.314228 7.585275 6.113805 8.479619 8.109236 4.965699 9.470187 5.234387 9.942712 7.480287 10.308250 6.585498 10.060436 3.439896 11.198981 8.987650 3.909845 2.165164 11.363857 9.199567 3.433102 1.095917 10.427493 2.178475 9.412274 7.551964 4.171025 10.770261 8.503972 11.368141 7.049203 11.260480 5.455156 12.063805 8.165494 5.007512 2.481792 12.338822 8.544950 4.345224 0.000000 8.230979 5.361221 12.416340 8.955535 10.564137 7.852684 9.586231 10.251854 6.508502 10.198126 6.402322 11.593153 8.848355 11.943027 7.706482 12.397964 3.946839 12.232087 3.444363 3.451649 13.305381 11.226267 2.184710 2.184143 13.445213 11.397260 1.094845 12.536200 11.123893 5.781074 9.636516 9.818949 12.724828 7.903831 13.481979 5.824705 13.396281 4.349227 4.345074 14.127208 10.470722 2.520661 2.516426 14.365721 10.762882 0.000000 8.231159 12.416580 5.361222 10.564265 8.955598 9.586406 7.852805 10.251932 10.198344 6.508619 11.593365 6.402356 11.943162 8.848360 12.398137 7.706464 12.232279 3.946847 13.305510 11.226453 3.444362 3.451652 13.445279 11.397362 2.184712 2.184143 12.536251 1.094845 11.123940 9.636771 5.781269 12.724937 9.818927 13.482151 7.903756 13.396541 5.824686 14.127336 10.470972 4.349225 4.345068 14.365749 10.762973 2.520666 2.516425 12.815547 0.000000 C25H19N3 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 0 342.28759999999977 AuxInfo=1/0/N:27,28,23,24,25,26,19,20,21,22,13,14,15,16,8,9,10,4,5,17,18,11,12,6,7,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,28.2/rA:47N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s6;s7;s2s9;s3s10;s4;s5;s11s13;s12s14;s2;s3;s17;s17;s18;s18;s19;s20;s21;s22;s23s24;s25s26;s8;s9;s10;s13;s14;s15;s16;s2;s3;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2650101 0.0726591 0.0578086 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= 21321 NPrTT= 110391 LenC2= 16009 LenP2D= 48841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.46D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 290 290 290 290 290 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1126.45579452767 -1126.58815508116 -0.132360553489 -1126.69450854162 -0.106353460464 -1124.47068229779 2.223826243834 -1126.48722289166 -2.016540593878 -1126.78232436595 -0.295101474286 -1126.81916888173 -0.036844515783 -1126.82488246621 -0.005713584481 -1126.82627955939 -0.001397093180 -1126.82632329641 -0.000043737014 -1126.82633645916 -0.000013162755 -1126.82612649887 0.000209960293 -1126.82612674712 -0.000000248247 -1126.82612697785 -0.000000230729 -1126.82612719864 -0.000000220795 -1126.82612724914 -0.000000050501 -1126.82612725157 -0.000000002433 -1126.82612725191 -0.000000000333 -1126.82612725192 -0.000000000012 -1126.82612725 19 1.121005826819e+03 -6.928859472128e+03 2.525386903357e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1302894265. IVT= 328264 IEndB= 328264 NGot= 2818572288 MDV= 1531908744 LenX= 1531908744 LenY= 1531807179 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= 50721 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 2818571496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1302580120. 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= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 2.65D+03 4.00D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 5.79D+02 6.30D+00. 141 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 2.15D+00 1.05D-01. 141 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 8.98D-04 2.48D-03. 106 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 1.63D-07 2.96D-05. 17 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 1.76D-11 3.38D-07. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 4.88D-15 5.89D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 690 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 385.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 640.037 0.005 381.015 0.000 4.893 134.832 1251.954 0.012 762.561 -0.008 12.896 234.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5250.800S Sat Sep 2 10:04:13 2017 -14.03411 -14.03411 -13.97772 -9.95653 -9.95652 -9.95329 -9.95329 -9.93570 -9.93570 -9.91626 -9.91534 -9.91529 -9.91367 -9.91366 -9.91326 -9.91326 -9.90746 -9.90746 -9.90655 -9.90654 -9.90551 -9.90551 -9.90211 -9.90210 -9.89999 -9.89998 -9.89190 -9.89189 -0.87685 -0.87649 -0.85212 -0.77998 -0.77469 -0.76125 -0.75712 -0.72242 -0.69098 -0.68728 -0.67663 -0.67524 -0.67037 -0.65577 -0.64802 -0.59920 -0.57915 -0.56526 -0.56059 -0.54724 -0.54343 -0.53890 -0.52626 -0.51056 -0.49188 -0.48531 -0.47743 -0.45882 -0.45319 -0.43909 -0.43143 -0.43108 -0.41599 -0.39892 -0.39652 -0.39015 -0.38983 -0.38832 -0.38366 -0.37978 -0.37422 -0.37410 -0.36974 -0.36840 -0.35697 -0.35419 -0.34539 -0.32677 -0.32551 -0.32390 -0.31523 -0.31186 -0.30988 -0.30816 -0.30149 -0.30020 -0.28289 -0.28233 -0.25197 -0.23143 -0.22697 -0.22587 -0.22572 -0.20104 -0.19080 -0.16941 -0.16548 -0.09196 -0.04725 -0.03762 -0.03760 -0.03601 -0.02863 -0.00914 -0.00696 0.02779 0.05490 0.05739 0.09062 0.09574 0.09654 0.09839 0.10164 0.10327 0.10719 0.10810 0.12698 0.13311 0.13420 0.13611 0.13914 0.14052 0.14475 0.14805 0.15656 0.15738 0.16195 0.16593 0.17568 0.18189 0.18325 0.18956 0.18976 0.21010 0.21175 0.21579 0.22358 0.22479 0.22733 0.23354 0.23617 0.24560 0.24733 0.25632 0.26136 0.26510 0.27191 0.27381 0.27643 0.27988 0.28188 0.28705 0.29664 0.29748 0.30092 0.30425 0.31904 0.31934 0.32376 0.32554 0.33086 0.33214 0.33466 0.33827 0.34150 0.34565 0.35016 0.35617 0.35835 0.36254 0.36302 0.36430 0.37006 0.37264 0.37266 0.37406 0.37674 0.38244 0.38445 0.39009 0.39261 0.39678 0.39711 0.40250 0.40594 0.40760 0.40800 0.41658 0.41711 0.42231 0.42874 0.42946 0.43514 0.44132 0.44132 0.44826 0.45244 0.45725 0.46651 0.46867 0.47139 0.47882 0.48446 0.48966 0.49779 0.50058 0.50746 0.50874 0.52217 0.53202 0.54267 0.55275 0.57013 0.57229 0.58999 0.60059 0.60308 0.60380 0.60803 0.61644 0.62477 0.63069 0.63148 0.63270 0.63428 0.64796 0.65775 0.66345 0.66707 0.67136 0.68897 0.70049 0.70215 0.71502 0.71775 0.73677 0.75873 0.76835 0.78888 0.81422 0.82079 0.84692 0.86025 0.89269 0.89558 0.91294 0.91335 0.92032 0.92516 0.94446 0.94703 0.95423 0.95986 0.96617 0.96960 0.98110 0.98457 0.99116 0.99704 1.00965 1.01633 1.02642 1.03495 1.05210 1.05518 1.09513 1.10281 1.10805 1.12488 1.12944 1.13221 1.13671 1.14949 1.18016 1.18094 1.19675 1.20721 1.21394 1.26605 1.26813 1.31349 1.31780 1.35307 1.38009 1.38767 1.44999 1.47315 1.48285 1.50509 1.50638 1.52398 1.56806 22.26697 22.30466 22.31879 22.41830 22.52269 22.54013 22.54028 22.55454 22.55473 22.57540 22.57683 22.59001 22.63242 22.63526 22.63983 22.67201 22.67220 22.68156 22.72623 22.74179 22.76721 22.77302 22.77437 22.78672 22.80036 31.53374 31.53851 31.59984 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 47 N N N C C C 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 -0.059117 -0.520824 -0.520821 0.454442 0.454439 -0.057572 -0.057574 -0.481217 -0.534645 -0.534648 0.505389 0.505394 -0.408980 -0.408977 -0.482533 -0.482534 0.465768 0.465767 -0.446328 -0.373762 -0.446331 -0.373749 -0.197686 -0.220745 -0.197687 -0.220744 -0.261088 -0.261094 0.252097 0.295563 0.295561 0.233309 0.233308 0.223212 0.223215 0.298056 0.298055 0.224111 0.268629 0.224103 0.268623 0.224859 0.226171 0.224858 0.226168 0.228779 0.228779 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 24 25 26 27 28 N N N C C C C C C C C C C C C C C C C C C C C C C C C C -0.059117 -0.222768 -0.222766 0.454442 0.454439 -0.057572 -0.057574 -0.229119 -0.239082 -0.239087 0.505389 0.505394 -0.175672 -0.175669 -0.259320 -0.259319 0.465768 0.465767 -0.222217 -0.105133 -0.222228 -0.105126 0.027173 0.005426 0.027171 0.005424 -0.032309 -0.032315 0.00000 -1.80474462e-04 -1.06315449e+00 -7.06900829e-03 6.40036859e+02 4.89858543e-03 3.81015409e+02 -2.36301854e-04 4.89281448e+00 1.34831819e+02 -4.9378 -0.0008 -0.0004 -0.0004 2.2286 5.2654 23.3020 27.2674 37.2664 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2533 27.2623 37.2140 38.1200 51.9846 71.6797 93.9973 101.3761 148.9561 197.8774 198.6417 203.9720 209.9707 271.0770 281.5872 288.6284 328.9217 331.1351 354.0560 407.8121 407.9226 422.8699 432.1239 439.0912 465.3896 473.3235 488.7854 489.7384 524.3414 532.9315 535.9766 580.8221 590.3549 607.7252 609.6694 615.8528 622.8697 639.0230 642.0958 652.2425 693.3549 694.5341 727.5823 739.4710 751.5201 758.2541 768.1447 785.9912 801.2456 811.7594 823.6674 825.6535 834.5824 840.1986 857.8776 860.9850 882.4906 885.0195 909.7289 911.3083 913.3170 949.9463 950.0953 957.9952 965.2109 966.0997 976.0617 983.7702 983.7907 985.9060 986.3496 1026.0694 1026.2383 1089.9212 1090.7489 1131.5408 1149.9123 1171.4406 1171.4634 1173.4119 1187.0711 1190.9786 1191.1509 1207.3235 1236.2995 1248.4273 1258.3533 1267.4911 1278.6815 1305.9094 1310.0918 1326.1374 1335.1000 1360.4286 1382.2283 1384.8993 1407.0192 1411.2384 1428.6239 1434.9175 1458.7098 1461.5178 1484.6628 1487.9040 1492.6789 1511.1421 1529.1643 1536.9206 1558.6885 1593.3290 1597.2246 1598.2247 1609.6102 1615.3951 1626.0863 1652.3943 3109.6529 3109.8768 3112.5140 3112.5261 3113.3029 3131.0621 3131.0918 3135.4727 3136.1546 3142.3678 3142.3987 3163.4646 3163.5477 3176.4772 3176.5211 3187.5465 3187.8249 3534.5645 3534.6273 5.0196 5.0024 4.4472 4.3790 4.7453 4.9166 5.6584 4.5075 5.4051 5.0211 5.0535 4.6855 5.3175 4.2405 5.0151 5.5767 5.7675 4.1632 4.6405 2.9451 2.9181 3.7889 4.4223 4.1005 2.9396 2.8512 2.0753 2.0625 6.3111 1.6341 1.5912 6.6763 6.5135 5.8771 5.3327 5.3969 5.6652 6.7803 5.8952 3.9154 2.0188 1.9757 6.5295 3.3365 2.5952 1.7435 2.6993 1.9697 1.8960 1.6656 1.9822 1.7779 2.0493 2.5705 4.4977 3.9847 1.5633 1.6622 1.5284 1.4263 1.4038 3.3280 1.3448 1.4341 1.4230 1.3827 2.4144 5.5580 5.2088 1.3247 1.3399 2.1618 2.1639 1.5749 1.5655 1.7721 1.7481 1.0755 1.0511 1.6486 1.2554 1.1177 1.1389 2.6965 1.7092 3.6054 1.4360 1.7973 1.9265 2.3135 2.9257 1.6521 1.5905 2.4727 4.4218 5.5719 3.3777 4.7298 2.4761 3.7071 2.8496 4.5967 2.4270 2.3476 2.9224 3.9441 2.9247 2.7673 4.5005 6.1538 5.1335 4.2196 5.0733 6.0092 5.9614 6.7516 1.0864 1.0860 1.0879 1.0879 1.0917 1.0866 1.0866 1.0979 1.0978 1.0932 1.0932 1.0974 1.0974 1.0968 1.0969 1.0916 1.0917 1.0752 1.0752 0.0016 0.0022 0.0036 0.0037 0.0076 0.0149 0.0295 0.0273 0.0707 0.1158 0.1175 0.1149 0.1381 0.1836 0.2343 0.2737 0.3676 0.2690 0.3427 0.2886 0.2861 0.3992 0.4865 0.4658 0.3751 0.3764 0.2921 0.2915 1.0223 0.2734 0.2693 1.3270 1.3375 1.2789 1.1679 1.2060 1.2950 1.6313 1.4320 0.9814 0.5718 0.5615 2.0365 1.0749 0.8636 0.5906 0.9384 0.7169 0.7172 0.6466 0.7923 0.7141 0.8410 1.0691 1.9503 1.7404 0.7173 0.7671 0.7453 0.6979 0.6899 1.7694 0.7152 0.7755 0.7811 0.7604 1.3552 3.1692 2.9703 0.7586 0.7681 1.3410 1.3427 1.1023 1.0974 1.3368 1.3619 0.8696 0.8499 1.3374 1.0423 0.9341 0.9521 2.3158 1.5391 3.3108 1.3397 1.7012 1.8559 2.3245 2.9585 1.7119 1.6704 2.6963 4.9775 6.2964 3.9398 5.5500 2.9775 4.4972 3.5725 5.7851 3.1519 3.0621 3.8364 5.3065 4.0294 3.8513 6.4422 9.2047 7.7160 6.3504 7.7443 9.2390 9.2872 10.8614 6.1895 6.1885 6.2096 6.2098 6.2346 6.2761 6.2763 6.3592 6.3614 6.3603 6.3605 6.4704 6.4707 6.5206 6.5209 6.5345 6.5363 7.9144 7.9146 0.1448 0.3470 2.3484 0.2527 0.9455 0.0004 3.6669 2.9543 1.5231 2.4195 0.9911 5.4053 0.4728 3.3715 6.4553 5.4619 0.5801 22.2600 3.1392 2.6636 0.0709 7.4936 7.9445 3.0567 14.4069 14.0046 119.0185 88.6626 5.7856 55.6831 62.3265 0.6516 0.5969 4.3077 0.2518 1.2364 2.7237 8.9932 9.1804 13.7627 34.4547 53.2057 0.6478 16.8317 18.7127 142.7363 1.5902 54.1363 29.3553 0.7401 1.3568 1.7929 1.1260 1.0407 6.1805 0.1740 0.8388 35.5877 25.0993 1.0443 27.4571 1.8734 0.0074 7.7309 0.4103 2.2998 14.0024 2.2693 2.2381 0.0180 0.0484 10.7981 5.3187 6.0167 10.3769 10.3732 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