Gaussian 09 GINC-KIMIK2029 CBGUSER 000287052 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 308.2514999999998 0 1 AuxInfo=1/0/N:24,23,21,22,6,5,17,18,8,7,11,12,14,15,19,10,9,13,16,20,25,3,4,1,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.2/rA:49N2N2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s9;;s11s13;s12s13;s13;s10;s10;s1s16;s2s3s16;s17;s18;s21s22;s19;s1s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s17;s18;s21;s22;s23;s24;s24;s24;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23889.inp" -scrdir="/scratch/" chk=000287052.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 000287052 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 14 14 14 14 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 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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 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 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 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 19 21 21 22 22 23 24 24 24 19 25 20 25 20 46 47 25 48 49 6 7 26 27 8 28 29 9 30 31 10 32 33 11 12 17 18 14 34 15 35 14 15 16 36 37 19 20 21 38 22 39 24 23 40 23 41 42 43 44 45 1.3619 1.3888 1.379 1.3811 1.3857 1.0075 1.0095 1.3855 1.0083 1.009 1.5328 1.5372 1.1077 1.1076 1.537 1.1077 1.1077 1.5043 1.1089 1.109 1.5048 1.1089 1.109 1.4036 1.4035 1.4036 1.4036 1.3955 1.0886 1.3956 1.0886 1.4043 1.4043 1.4693 1.0892 1.0888 1.4117 1.4258 1.3973 1.0878 1.3973 1.0878 1.4911 1.3985 1.0887 1.3985 1.0887 1.0874 1.1006 1.1021 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 19 20 20 20 46 25 25 48 6 6 6 7 7 26 5 5 5 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 11 8 8 17 9 9 14 9 9 15 14 14 15 11 11 13 12 12 13 13 13 19 10 10 21 10 10 22 1 1 16 2 2 3 17 17 23 18 18 23 21 21 22 19 19 19 43 43 44 1 1 2 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 24 24 24 25 25 25 25 25 46 47 47 48 49 49 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 12 12 17 18 18 14 34 34 15 35 35 15 16 16 13 36 36 13 37 37 19 20 20 21 38 38 22 39 39 16 24 24 3 16 16 23 40 40 23 41 41 22 42 42 43 44 45 44 45 45 2 4 4 117.0188 116.0172 119.5479 119.1208 116.9404 118.9469 118.7099 117.4666 111.3717 110.2082 110.2086 109.6101 109.6138 105.6695 111.3826 110.2223 110.2207 109.5962 109.5946 105.6643 110.7301 109.9541 109.9508 110.4794 110.4654 105.121 110.6824 110.0026 110.0008 110.455 110.4537 105.1095 120.3251 120.3286 119.3447 120.2527 120.2535 119.4925 120.3993 119.906 119.6944 120.3997 119.898 119.7022 119.5159 120.2919 120.1913 120.172 120.2304 119.5974 120.168 120.1628 119.6691 121.5255 121.0923 117.3799 120.137 119.9921 119.8709 120.137 119.9924 119.8706 122.0532 116.3847 121.5612 115.7494 122.0832 122.1219 120.245 119.8301 119.925 120.2449 119.8303 119.9247 119.7432 120.1284 120.1284 111.0275 112.2193 111.0083 107.5747 107.1021 107.6809 125.3897 117.2471 117.3205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 19 19 25 25 20 20 46 46 47 47 48 48 49 49 7 7 7 26 26 26 27 27 27 6 6 6 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 30 30 31 31 6 6 32 32 33 33 7 7 12 12 7 7 11 11 8 8 18 18 8 8 17 17 9 9 34 34 9 9 35 35 15 15 16 16 14 14 16 16 14 14 15 15 13 13 20 20 13 13 19 19 10 10 38 38 10 10 39 39 1 1 1 16 16 16 17 17 40 40 18 18 41 41 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 19 19 25 25 20 20 25 25 20 20 20 20 25 25 25 25 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 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 24 24 24 24 24 24 23 23 23 23 23 23 23 23 16 24 2 4 3 16 1 4 2 16 2 16 1 2 1 2 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 12 11 12 11 12 17 18 17 18 17 18 14 34 14 34 15 35 15 35 21 38 21 38 22 39 22 39 13 36 13 36 13 37 13 37 11 36 11 36 12 37 12 37 19 20 19 20 1 24 1 24 2 3 2 3 23 40 23 40 23 41 23 41 43 44 45 43 44 45 22 42 22 42 21 42 21 42 -0.9438 179.4054 2.3765 -175.1704 176.659 -0.9375 -1.4285 176.1168 166.6922 -15.7123 10.9169 -171.4876 -168.1849 14.0659 -13.5097 168.7411 -179.9791 58.1453 -58.1067 -58.1031 -179.9787 63.7693 58.1398 -63.7357 -179.9877 -179.9947 -57.6244 57.6548 57.7832 -179.8464 -64.5673 -57.7696 64.6008 179.8799 -179.9963 -57.6557 57.666 -57.7587 64.5819 179.9037 57.7691 -179.8903 -64.5685 -89.6376 89.9022 148.299 -32.1612 32.4121 -148.0482 -89.7797 89.8074 148.1444 -32.2685 32.293 -148.1199 179.7309 -0.0695 0.1866 -179.6137 -179.7523 0.1272 -0.208 179.6715 179.7914 -0.1596 0.2012 -179.7499 -179.7915 0.1596 -0.2012 179.7499 -0.0833 -179.93 179.7174 -0.1293 0.1261 -179.9511 -179.7536 0.1692 -0.0005 179.8471 179.658 -0.4943 -0.0208 -179.944 -179.6797 0.3971 99.1473 -80.287 -81.1964 99.3693 179.3645 -1.0026 -1.181 178.4519 -178.3638 4.1924 2.1792 -175.2646 -0.0721 179.9131 179.879 -0.1358 0.0722 -179.9129 -179.879 0.136 -119.4268 1.0019 121.5532 60.9205 -178.6507 -58.0995 -0.0582 179.9316 179.9566 -0.0535 0.0582 -179.9317 -179.9567 0.0534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 268 294 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 49 49 49 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= 19701 NPrTT= 100278 LenC2= 14356 LenP2D= 44282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 7.80D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00021358 0.00000001 0.00000001 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 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 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 2.59334 2.59168 2.58276 2.58594 2.60796 1.92086 1.92247 2.60451 1.91924 1.91958 2.91740 2.93794 2.09558 2.09584 2.93720 2.09600 2.09549 2.87425 2.09451 2.09306 2.87583 2.09398 2.09355 2.68047 2.68229 2.68159 2.68242 2.66847 2.07394 2.66541 2.07410 2.69076 2.68813 2.82072 2.07232 2.07138 2.68773 2.72620 2.67141 2.07404 2.67022 2.07423 2.86247 2.67236 2.07148 2.67298 2.07146 2.07089 2.09153 2.08251 2.08223 2.03325 2.02734 2.11377 2.05742 2.11033 2.08363 2.07241 2.12714 1.96720 1.91799 1.91354 1.90456 1.90293 1.85411 1.96759 1.91343 1.91819 1.90238 1.90457 1.85414 1.96341 1.89283 1.89705 1.92085 1.92300 1.86369 1.96336 1.89234 1.89770 1.92116 1.92253 1.86374 2.11821 2.10976 2.05450 2.11229 2.10578 2.06452 2.11564 2.08223 2.08529 2.11646 2.08207 2.08460 2.05114 2.11297 2.11903 2.11395 2.08979 2.07911 2.11465 2.09216 2.07631 2.15498 2.10853 2.01964 2.11134 2.08226 2.08956 2.11194 2.08185 2.08938 2.13791 2.00451 2.14070 2.01824 2.14067 2.12413 2.09678 2.09263 2.09376 2.09638 2.09308 2.09371 2.08540 2.09883 2.09894 1.93042 1.90285 1.95696 1.87094 1.88176 1.91896 2.20752 2.03663 2.03903 0.00156 -3.12827 -0.00055 3.13877 -3.11450 0.00892 -0.00461 3.13925 3.09393 -0.02968 0.01377 -3.10984 3.13843 -0.00521 -0.00182 3.13773 3.12035 0.99776 -1.03403 -1.03446 3.12614 1.09435 0.99724 -1.12535 3.12604 -3.12202 -0.99324 1.02671 1.02522 -3.12919 -1.10924 -0.99291 1.13587 -3.12736 -3.11844 -0.98964 1.03046 -0.98960 1.13920 -3.12389 1.02827 -3.12611 -1.10601 -1.65636 1.44371 2.51402 -0.66911 0.46337 -2.71975 -1.60485 1.49934 2.56596 -0.61304 0.51535 -2.66365 3.09807 -0.03630 -0.00326 -3.13763 -3.10157 0.05226 -0.00003 -3.12938 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1.92247 2.60452 1.91925 1.91957 2.91741 2.93795 2.09558 2.09584 2.93721 2.09600 2.09548 2.87422 2.09452 2.09306 2.87582 2.09399 2.09355 2.68049 2.68228 2.68158 2.68242 2.66847 2.07394 2.66540 2.07410 2.69074 2.68814 2.82072 2.07232 2.07138 2.68769 2.72620 2.67141 2.07403 2.67022 2.07423 2.86246 2.67236 2.07148 2.67298 2.07146 2.07088 2.09153 2.08251 2.08223 2.03325 2.02733 2.11377 2.05742 2.11033 2.08364 2.07241 2.12714 1.96720 1.91800 1.91353 1.90456 1.90293 1.85411 1.96760 1.91342 1.91820 1.90237 1.90457 1.85415 1.96342 1.89282 1.89706 1.92085 1.92299 1.86369 1.96336 1.89233 1.89771 1.92116 1.92253 1.86374 2.11821 2.10975 2.05451 2.11231 2.10577 2.06453 2.11564 2.08223 2.08529 2.11645 2.08207 2.08460 2.05115 2.11297 2.11903 2.11394 2.08980 2.07911 2.11465 2.09216 2.07631 2.15496 2.10855 2.01964 2.11134 2.08226 2.08956 2.11193 2.08185 2.08938 2.13791 2.00453 2.14068 2.01823 2.14068 2.12412 2.09678 2.09263 2.09376 2.09638 2.09308 2.09371 2.08541 2.09882 2.09894 1.93040 1.90286 1.95696 1.87094 1.88178 1.91894 2.20752 2.03664 2.03902 0.00159 -3.12830 -0.00056 3.13877 -3.11452 0.00894 -0.00463 3.13923 3.09393 -0.02973 0.01381 -3.10984 3.13845 -0.00518 -0.00183 3.13772 3.12038 0.99780 -1.03399 -1.03442 3.12619 1.09439 0.99728 -1.12530 3.12609 -3.12193 -0.99315 1.02681 1.02530 -3.12911 -1.10915 -0.99284 1.13595 -3.12728 -3.11835 -0.98956 1.03054 -0.98952 1.13927 -3.12382 1.02835 -3.12604 -1.10594 -1.65640 1.44368 2.51398 -0.66913 0.46333 -2.71977 -1.60495 1.49925 2.56588 -0.61311 0.51526 -2.66373 3.09808 -0.03629 -0.00327 -3.13763 -3.10159 0.05224 -0.00004 -3.12939 3.10298 -0.04465 -0.00208 3.13348 -3.10346 0.04537 0.00174 -3.13262 0.00087 -3.11293 3.13522 0.02142 0.00583 -3.12283 3.13517 0.00651 0.00474 3.11871 3.13726 -0.03195 -0.00804 3.12073 -3.14053 -0.01175 2.09901 -1.05154 -1.05201 2.08063 3.13546 -0.01875 0.00241 3.13138 -3.14129 -0.01890 -0.00799 3.11440 0.00045 3.13713 -3.13508 0.00160 0.00021 -3.13628 3.13455 -0.00194 -1.50031 0.55271 2.68183 1.65301 -2.57715 -0.44803 0.00154 3.13805 -3.13513 0.00138 -0.00187 -3.13838 3.13462 -0.00189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000013 0.000958 0.000214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.433959e-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 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 19 21 21 22 22 23 24 24 24 19 25 20 25 20 46 47 25 48 49 6 7 26 27 8 28 29 9 30 31 10 32 33 11 12 17 18 14 34 15 35 14 15 16 36 37 19 20 21 38 22 39 24 23 40 23 41 42 43 44 45 1.3723 1.3715 1.3667 1.3684 1.3801 1.0165 1.0173 1.3782 1.0156 1.0158 1.5438 1.5547 1.1089 1.1091 1.5543 1.1092 1.1089 1.521 1.1084 1.1076 1.5218 1.1081 1.1079 1.4184 1.4194 1.419 1.4195 1.4121 1.0975 1.4105 1.0976 1.4239 1.4225 1.4927 1.0966 1.0961 1.4223 1.4426 1.4136 1.0975 1.413 1.0976 1.5148 1.4142 1.0962 1.4145 1.0962 1.0959 1.1068 1.102 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 19 20 20 20 46 25 25 48 6 6 6 7 7 26 5 5 5 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 11 8 8 17 9 9 14 9 9 15 14 14 15 11 11 13 12 12 13 13 13 19 10 10 21 10 10 22 1 1 16 2 2 3 17 17 23 18 18 23 21 21 22 19 19 19 43 43 44 1 1 2 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 24 24 24 25 25 25 25 25 46 47 47 48 49 49 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 12 12 17 18 18 14 34 34 15 35 35 15 16 16 13 36 36 13 37 37 19 20 20 21 38 38 22 39 39 16 24 24 3 16 16 23 40 40 23 41 41 22 42 42 43 44 45 44 45 45 2 4 4 116.4967 116.1581 121.1101 117.8812 120.9133 119.3834 118.7405 121.876 112.7124 109.8927 109.6379 109.1234 109.0301 106.2325 112.7346 109.6317 109.9045 108.9982 109.1239 106.2347 112.495 108.4511 108.693 110.0567 110.1798 106.7814 112.4925 108.4231 108.7301 110.0743 110.153 106.7844 121.3642 120.8805 117.7143 121.0255 120.6525 118.2884 121.2172 119.3031 119.4785 121.2642 119.2935 119.4386 117.5219 121.0645 121.4115 121.1206 119.7363 119.1242 121.1603 119.8718 118.9638 123.4713 120.8101 115.7168 120.9711 119.3049 119.7231 121.0052 119.2811 119.7124 122.4934 114.8497 122.6533 115.6365 122.6513 121.7037 120.1365 119.8991 119.9638 120.1138 119.9249 119.9607 119.4848 120.2539 120.2606 110.6051 109.0253 112.1257 107.1967 107.817 109.9482 126.4817 116.6904 116.8278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 19 19 25 25 20 20 46 46 47 47 48 48 49 49 7 7 7 26 26 26 27 27 27 6 6 6 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 30 30 31 31 6 6 32 32 33 33 7 7 12 12 7 7 11 11 8 8 18 18 8 8 17 17 9 9 34 34 9 9 35 35 15 15 16 16 14 14 16 16 14 14 15 15 13 13 20 20 13 13 19 19 10 10 38 38 10 10 39 39 1 1 1 16 16 16 17 17 40 40 18 18 41 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 19 19 25 25 20 20 25 25 20 20 20 20 25 25 25 25 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 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 24 24 24 24 24 24 23 23 23 23 23 23 23 16 24 2 4 3 16 1 4 2 16 2 16 1 2 1 2 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 12 11 12 11 12 17 18 17 18 17 18 14 34 14 34 15 35 15 35 21 38 21 38 22 39 22 39 13 36 13 36 13 37 13 37 11 36 11 36 12 37 12 37 19 20 19 20 1 24 1 24 2 3 2 3 23 40 23 40 23 41 23 41 43 44 45 43 44 45 22 42 22 42 21 42 21 0.0896 -179.2368 -0.0317 179.8383 -178.4476 0.5109 -0.2643 179.8659 177.2689 -1.7004 0.7888 -178.1805 179.8186 -0.2985 -0.1044 179.7784 178.7829 57.1677 -59.2456 -59.27 179.1148 62.7016 57.1375 -64.4777 179.109 -178.8787 -56.9087 58.8261 58.7407 -179.2893 -63.5545 -56.8895 65.0805 -179.1848 -178.6733 -56.7021 59.041 -56.6999 65.2713 -178.9856 58.9157 -179.1131 -63.37 -94.9022 82.7183 144.0425 -38.337 26.5493 -155.8302 -91.951 85.9058 147.0186 -35.1245 29.5272 -152.616 177.5063 -2.0797 -0.1869 -179.7729 -177.707 2.9945 -0.002 -179.3005 177.7874 -2.5582 -0.1188 179.5355 -177.8147 2.5995 0.0997 -179.4861 0.0497 -178.3584 179.6349 1.2269 0.3334 -178.9248 179.6309 0.3728 0.2713 178.689 179.7502 -1.8322 -0.4599 178.8049 -179.9368 -0.6721 120.2704 -60.2424 -60.2712 119.216 179.6499 -1.0761 0.1388 179.4127 -179.9824 -1.086 -0.4572 178.4392 0.026 179.7447 -179.6269 0.0917 0.0123 -179.6951 179.5964 -0.111 -85.967 31.6626 153.6525 94.7078 -147.6625 -25.6727 0.0881 179.7971 -179.6303 0.0786 -0.107 -179.816 179.6003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 308.2514999999998 AuxInfo=1/0/N:24,23,21,22,6,5,17,18,8,7,11,12,14,15,19,10,9,13,16,20,25,3,4,1,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.2/rA:49N2N2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s9;;s11s13;s12s13;s13;s10;s10;s1s16;s2s3s16;s17;s18;s21s22;s19;s1s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s17;s18;s21;s22;s23;s24;s24;s24;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.461312 0.000000 4.175589 2.341404 0.000000 2.368676 2.362996 4.704349 0.000000 8.435979 8.853921 7.512144 10.554905 0.000000 9.968239 10.330227 8.869028 12.076618 1.532825 0.000000 7.980835 7.994697 6.384670 9.908883 1.537171 2.535693 0.000000 10.643530 11.297592 10.038496 12.865141 2.535718 1.537002 3.903245 0.000000 6.498503 6.512653 5.028345 8.404852 2.502547 3.865346 1.504282 5.038264 0.000000 12.131234 12.710143 11.342716 14.334348 3.865351 2.502115 5.037808 1.504806 6.328949 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9.098125 12.429475 2.179547 1.107719 2.772911 2.175192 4.167775 2.730756 5.205084 4.777463 6.897461 6.488107 6.150010 8.346433 3.727439 3.100905 9.021263 9.292682 4.735653 4.261251 4.959632 8.485076 11.063228 3.099080 2.546967 0.000000 10.413619 10.605524 9.001064 12.452838 2.179534 1.107727 2.772583 2.175178 4.167605 2.730818 4.776412 5.205795 6.897391 6.149052 6.488855 8.346652 3.100558 3.727864 9.058921 9.253817 4.261037 4.736023 4.959734 8.564077 11.070704 2.547183 3.099047 1.765420 0.000000 8.485785 8.380344 6.693439 10.333687 2.180853 2.766281 1.108941 4.197836 2.158679 5.157153 3.384294 2.679762 4.818669 4.546828 4.049124 6.260752 5.995715 5.629090 7.163658 7.022119 7.090176 6.783706 7.440468 6.970087 8.970009 3.095568 2.544500 2.540644 3.092043 0.000000 8.528630 8.343555 6.561335 10.361441 2.180833 2.766482 1.108971 4.197731 2.158526 5.157217 2.680586 3.383313 4.818426 4.049543 4.546043 6.260845 5.628482 5.996514 7.210562 6.970657 6.783303 7.090950 7.440700 7.065345 8.978954 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16.024029 6.940430 7.441332 5.729336 5.042716 8.009724 7.567019 5.540996 4.796970 9.299009 10.015585 11.646111 12.235050 2.504236 5.013234 0.000000 15.044667 15.586838 14.171414 17.216176 6.804417 5.407990 7.726009 4.732900 9.100595 3.454895 10.174378 9.508268 11.778994 11.442005 10.852396 13.201520 3.916253 2.177982 13.692725 14.285485 3.438029 1.096171 2.179684 12.905182 15.870139 7.417671 6.844064 4.925560 5.680298 7.369542 7.926810 4.811762 5.559191 10.121026 8.893313 12.277514 11.294831 5.013757 2.503903 4.346087 0.000000 16.279465 16.668780 15.122509 18.399064 7.720526 6.203761 8.650769 5.471005 10.103832 3.949756 10.940473 10.804548 12.876928 12.284347 12.162808 14.330932 3.444769 3.444281 14.915654 15.341220 2.182280 2.182649 1.095866 14.207549 17.038260 8.089282 8.052125 6.031430 6.064055 8.502016 8.560084 5.953563 5.956909 10.637342 10.390200 12.968800 12.774748 4.348616 4.348344 2.513777 2.514162 0.000000 2.932189 4.817808 5.519585 5.180185 6.906921 8.366312 6.734945 8.882507 5.453291 10.354173 5.561630 4.413658 3.507423 4.733112 3.310056 3.138258 11.394162 10.855981 2.167826 4.377483 12.739266 12.258464 13.139849 1.106789 4.172139 6.848864 6.244184 8.625890 9.077314 7.065927 7.585347 8.352881 8.849710 6.555281 4.752500 5.271533 2.747147 11.237438 10.243865 13.555917 12.743166 14.216871 0.000000 2.536447 4.743396 5.794294 4.732038 7.523111 9.011600 7.485207 9.403070 6.179112 10.913949 5.938765 5.458321 4.042205 4.957181 4.373329 3.406540 11.816350 11.586055 2.144117 4.529033 13.205589 12.998835 13.755701 1.102016 3.878619 7.202619 6.973553 9.462690 9.634525 8.032409 8.209849 8.946676 9.161055 6.765903 6.008154 5.170385 4.155115 11.515392 11.090036 13.934518 13.584462 14.848106 1.777817 0.000000 3.339625 4.872015 5.149440 5.654598 5.742727 7.247246 5.685349 7.734917 4.414611 9.248517 4.291363 3.764057 2.701021 3.527795 2.866651 2.747225 10.154282 9.937776 2.183085 4.152686 11.539959 11.348905 12.089442 1.101870 4.478992 5.468143 5.235747 7.694560 7.857444 6.255075 6.429343 7.342021 7.544907 5.161142 4.373763 3.996504 2.938182 9.874487 9.473374 12.277819 11.957019 13.181933 1.784769 1.804745 0.000000 4.799193 3.263589 1.016477 5.590047 6.797971 8.133211 5.604347 9.364368 4.281333 10.668634 3.518010 4.261079 2.594119 2.586354 3.531550 2.687424 11.326767 11.406398 4.082924 2.094624 12.581262 12.652906 13.203104 5.213003 4.405057 6.753648 6.980298 8.377873 8.210532 5.982412 5.693965 9.467804 9.343330 4.073665 5.181960 2.576057 4.092140 10.971610 11.117432 13.171397 13.293255 14.209732 5.661631 6.073247 5.132898 0.000000 4.700638 2.469741 1.017329 4.699883 8.540937 9.894051 7.372957 11.101186 6.030951 12.422184 5.207494 5.901961 3.951360 4.116252 4.966346 3.369591 13.061045 13.170546 4.487564 2.062203 14.321801 14.421698 14.965384 5.893580 3.830798 8.443806 8.688301 10.146074 9.957894 7.736307 7.438178 11.185094 11.038656 5.683480 6.782084 3.800179 5.286136 12.669488 12.869661 14.887921 15.058823 15.971072 6.368417 6.584484 6.090297 1.769376 0.000000 3.265926 2.516707 4.735687 1.015620 11.315220 12.837381 10.551921 13.718419 9.035127 15.194955 8.323215 8.465307 6.179218 6.927629 7.099414 4.712326 15.969908 15.920977 4.401285 3.874049 17.336653 17.291024 17.964656 5.692185 2.074767 11.077222 11.114114 13.174692 13.156665 10.982663 10.920538 13.524874 13.536982 8.988443 9.221400 6.573014 6.884130 15.569819 15.479882 17.973275 17.895183 19.035457 6.102954 5.708639 6.523996 5.725126 4.550401 0.000000 2.505159 3.260562 5.569637 1.015798 11.107640 12.649188 10.554215 13.366169 9.042315 14.872187 8.455940 8.342964 6.173722 7.079950 6.946639 4.696720 15.710804 15.564868 3.869132 4.384294 17.098305 16.963456 17.692282 4.807684 2.068284 10.843389 10.762826 13.011741 13.087902 11.005525 11.059606 13.054482 13.161634 9.204532 9.020129 6.848488 6.602260 15.341529 15.073705 17.775980 17.544886 18.778272 5.153557 4.565543 5.771542 6.453826 5.678028 1.775652 0.000000 0.8625842 0.0512345 0.0499679 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= 268 269 269 270 270 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 19701 NPrTT= 100278 LenC2= 14203 LenP2D= 43787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 8.10D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 268 268 268 269 269 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1031.82594507137 -1031.97623230046 -0.150287229090 -1032.26662172663 -0.290389426169 -1032.27130600926 -0.004684282627 -1032.28291324016 -0.011607230898 -1032.28499265013 -0.002079409968 -1032.28505912887 -0.000066478742 -1032.28507525112 -0.000016122256 -1032.28505068865 0.000024562475 -1032.28505811829 -0.000007429645 -1032.28505567112 0.000002447172 -1032.28505872032 -0.000003049201 -1032.28505879137 -0.000000071052 -1032.28505879189 -0.000000000512 -1032.28505879201 -0.000000000124 -1032.28505879204 -0.000000000028 -1032.28505879 16 1.027716657824e+03 -6.180002102296e+03 2.229863189618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.04123450e-01 6.54315241e-01 8.76529971e-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 48 49 7 7 7 7 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 1 1 1 0.019917344 0.002849847 -0.000037321 -0.000005651 -0.008092721 -0.000704672 -0.000948802 -0.005454780 -0.005499356 -0.007613696 0.000559820 0.005604272 -0.002736105 0.001733996 -0.000128976 0.002794425 -0.001762366 0.000157725 -0.000906260 0.006166607 -0.000230249 0.000733438 -0.006142073 0.000246367 -0.008463486 0.008712118 -0.000411492 0.008230960 -0.008695082 0.000417762 -0.002416201 -0.000096558 0.004682609 -0.002279140 -0.000645254 -0.004713716 0.005789132 0.000470118 0.000306849 0.001524968 -0.000015452 0.006575082 0.000752300 -0.001284180 -0.005890894 0.005546769 0.000462863 -0.000125045 0.000967568 0.000660943 0.003086886 0.001026750 0.000395770 -0.003090581 0.011415055 0.003752249 0.000166830 0.015586262 -0.000061887 0.004471263 -0.005157401 0.002526205 0.009547785 -0.005155656 0.001571426 -0.009775762 -0.009653243 0.002248874 -0.000106015 -0.007612818 -0.012172757 -0.001030771 -0.013462011 0.003746543 -0.003001268 -0.000167831 0.000406830 0.001189970 -0.000116039 0.000318953 -0.001217815 0.000168484 -0.000450394 -0.001163273 0.000132737 -0.000379301 0.001175302 -0.000424045 -0.002523389 -0.000988398 -0.000477332 -0.002512764 0.001218438 0.000513369 0.002552109 -0.001255477 0.000482681 0.002580726 0.001001841 -0.003539021 0.001678006 0.004351849 -0.003493733 0.001346503 -0.004531406 0.002990622 -0.000314655 0.003444390 0.003350848 -0.000535271 -0.003727923 0.003494847 -0.001320968 0.005034363 0.003521505 -0.001791251 -0.004879718 -0.002831437 0.000734899 0.004364930 -0.002842132 0.000297062 -0.004408813 -0.005697893 0.001156568 -0.000045584 -0.003302742 0.000631547 -0.001731916 0.003872925 0.003155047 0.000349871 -0.003625992 0.000696881 0.001684555 -0.010996590 0.000667996 0.000945805 0.009494375 0.001902326 0.001394205 0.003312977 0.009414754 -0.000228367 -0.001695080 -0.009146482 -0.002494141 0.019917344 0.004657638 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1032.29554853539 -1032.29551836267 0.000030172720 -1032.29560461103 -0.000086248362 -1032.29560957300 -0.000004961972 -1032.29560877603 0.000000796975 -1032.29560969279 -0.000000916766 -1032.29560970224 -0.000000009450 -1032.29560970235 -0.000000000101 -1032.29560970241 -0.000000000065 -1032.29560970 9 1.026937483177e+03 -6.138616234299e+03 2.209620201522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.15970 0.83038 0.88016 0.73588 0.93440 1.08785 0.92574 -0.03565 0.26576 0.30962 1.15963 0.83048 0.87531 0.71709 1.00248 1.01358 0.95020 0.10826 0.13632 0.32143 1.15905 0.83132 0.81795 0.74674 1.00212 0.96548 1.18820 0.19905 0.21046 0.51652 1.15906 0.83135 0.82155 0.72398 0.95568 1.01013 1.19024 0.18844 0.19612 0.51814 1.17432 0.81421 0.72592 0.61796 0.85724 0.86979 0.92015 0.06015 0.11328 0.21480 1.17432 0.81420 0.72584 0.61809 0.85628 0.87091 0.92016 0.06010 0.11334 0.21735 1.17426 0.81415 0.72054 0.69618 0.86154 0.88211 0.93027 0.08327 0.15047 0.26489 1.17426 0.81416 0.72067 0.69683 0.86226 0.88056 0.93060 0.07857 0.14664 0.26571 1.17442 0.81395 0.75569 0.41089 0.89813 0.76951 0.90439 -0.13503 0.14995 -0.24204 1.17443 0.81396 0.75752 0.39699 0.89719 0.75898 0.91337 -0.14324 0.17481 -0.24920 1.17439 0.81401 0.74983 0.55976 0.91222 0.78337 0.91600 0.10610 0.25662 0.15135 1.17439 0.81401 0.74968 0.56147 0.91531 0.77950 0.91886 0.11492 0.23421 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0.24095 0.86413 0.87754 0.78997 0.03027 0.28129 0.19794 0.51350 0.27536 0.51393 0.27732 0.51370 0.27754 0.51364 0.27529 0.51257 0.27964 0.51357 0.27713 0.51284 0.28064 0.51319 0.27845 0.51628 0.25049 0.51623 0.25175 0.51549 0.22185 0.51574 0.24623 0.51647 0.25256 0.51646 0.25326 0.51637 0.26101 0.51639 0.26103 0.51606 0.25725 0.50718 0.26016 0.50713 0.24586 0.50909 0.25459 0.48980 0.16811 0.48907 0.18934 0.49028 0.18755 0.48947 0.18531 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 48 49 N N N N 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 H H H -0.093849 -0.114766 -0.636907 -0.594701 -0.367828 -0.370611 -0.577676 -0.570257 0.500143 0.505170 -0.423661 -0.412771 0.274885 -0.431228 -0.384814 0.048096 -0.418477 -0.410342 0.095119 0.120989 -0.228065 -0.230350 -0.244202 -0.777383 -0.054356 0.211144 0.208757 0.208759 0.211071 0.207791 0.209298 0.206520 0.208359 0.233232 0.232019 0.262659 0.238024 0.230970 0.230286 0.222617 0.222581 0.226687 0.232658 0.247016 0.236317 0.342097 0.321589 0.322171 0.325221 0.00000 -3.92203712e-01 6.79834489e-01 7.43888149e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9969 1.7280 0.1891 2.0038 -140.9887 -147.4583 -140.9731 2.2231 2.3375 4.5404 2.1514 -4.3183 2.1669 2.2231 2.3375 4.5404 168.1531 29.2082 -2.0259 61.1244 37.4423 13.1119 -39.8241 2.6748 9.4896 4.9150 -21958.1921 -1135.5655 -688.5306 -531.8950 188.7526 157.9921 -92.7046 17.1628 -105.5389 -4600.4923 -4251.2111 -330.9397 57.5037 52.9671 28.5186 0 -1032.2956097 9.618E-9 1.789E-5 1.5994804,-3.2105211,1.6110407,1.652808,1.7379006,3.3757015 C01 [X(C21H24N4)] -0.3922037 0.6798345 0.0743888 @ 0.000007293 0.000000575 -0.000003298 -0.000007944 -0.000003229 0.000005052 -0.000008768 0.000004530 -0.000016356 0.000026836 0.000006570 -0.000030121 -0.000018135 -0.000053871 0.000039656 0.000022041 0.000053855 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0.000057291 -0.000010450 -0.000001995 -0.000010920 0.000005094 -0.000011876 -0.000018582 0.000015778 -0.000004107 -0.000006116 0.000011800 -0.000002057 0.000008800 -0.000005083 0.000003849 -0.000003264 -0.000007534 -0.000012114 -0.000000457 -0.000017394 -0.000000369 -0.000005446 -0.000000164 0.000003758 0.000003019 -0.000004242 0.000001815 -0.000000229 -0.000003463 0.000007074 0.000012007 0.000001752 -0.000001122 0.000000448 0.000002896 0.000001967 0.000003149 0.000000603 0.000005535 -0.000008414 0.000009219 0.000003808 -0.000006936 0.000012062 -0.000005774 0.000001048 0.000014067 -0.000007482 0.000001386 0.000011321 308.2514999999998 AuxInfo=1/0/N:24,23,21,22,6,5,17,18,8,7,11,12,14,15,19,10,9,13,16,20,25,3,4,1,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.2/rA:49N2N2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s9;;s11s13;s12s13;s13;s10;s10;s1s16;s2s3s16;s17;s18;s21s22;s19;s1s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s17;s18;s21;s22;s23;s24;s24;s24;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000287052 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H24N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 308.2514999999998 0 1 AuxInfo=1/0/N:24,23,21,22,6,5,17,18,8,7,11,12,14,15,19,10,9,13,16,20,25,3,4,1,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.2/rA:49N2N2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s9;;s11s13;s12s13;s13;s10;s10;s1s16;s2s3s16;s17;s18;s21s22;s19;s1s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s17;s18;s21;s22;s23;s24;s24;s24;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25426.inp" -scrdir="/scratch/" chk=000287052-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 000287052 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 14 14 14 14 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 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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 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 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| 0.000155 0.000045 0.077822 0.024711 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.289931e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1869.7629214110 298 696 298 89 89 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 49 49 49 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 0 0 308.2514999999998 AuxInfo=1/0/N:24,23,21,22,6,5,17,18,8,7,11,12,14,15,19,10,9,13,16,20,25,3,4,1,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.2/rA:49N2N2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s9;;s11s13;s12s13;s13;s10;s10;s1s16;s2s3s16;s17;s18;s21s22;s19;s1s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s17;s18;s21;s22;s23;s24;s24;s24;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.446460 0.000000 4.167657 2.324811 0.000000 2.340622 2.339769 4.664428 0.000000 8.623949 8.969395 7.609242 10.687608 0.000000 10.164136 10.465938 8.997560 12.222736 1.543823 0.000000 8.131493 8.108422 6.496930 10.022271 1.554691 2.579514 0.000000 10.872760 11.443452 10.167888 13.033007 2.579522 1.554301 3.969437 0.000000 6.637332 6.604066 5.104659 8.501632 2.557326 3.933473 1.520986 5.136513 0.000000 12.376064 12.887330 11.514744 14.524748 3.934135 2.557656 5.136779 1.521822 6.452874 0.000000 6.155861 5.879568 4.312486 7.854936 3.460249 4.822161 2.563431 5.950931 1.418446 7.284170 0.000000 5.920992 6.137586 4.941243 7.869509 3.345722 4.722919 2.558169 5.793705 1.419407 7.133995 2.428863 0.000000 3.830050 3.819523 2.934516 5.618945 5.170823 6.675542 4.403482 7.654658 2.883183 9.089113 2.469790 2.467645 0.000000 4.848102 4.511120 3.169725 6.462402 4.675865 6.123672 3.864449 7.154513 2.466215 8.551285 1.412093 2.810852 1.423889 0.000000 4.548451 4.844208 3.983928 6.481995 4.591864 6.045508 3.860014 7.024567 2.466212 8.423661 2.811534 1.410472 1.422495 2.433689 0.000000 2.450162 2.465113 2.465446 4.126634 6.613775 8.134645 5.896093 9.046244 4.375833 10.506671 3.838857 3.839430 1.492660 2.539469 2.542593 0.000000 13.239560 13.641792 12.189824 15.333135 4.800454 3.430758 5.917318 2.560415 7.255104 1.419036 7.896501 8.116381 9.904198 9.198333 9.388261 11.321850 0.000000 13.059787 13.621707 12.259646 15.235895 4.738958 3.371855 5.822478 2.556074 7.155981 1.419477 8.161509 7.646292 9.802216 9.412462 8.968454 11.220129 2.436754 0.000000 1.372339 2.800264 3.712842 3.581066 7.255347 8.794382 6.779305 9.522511 5.297739 11.020638 4.892931 4.589469 2.567618 3.664024 3.250230 1.422285 11.893317 11.703658 0.000000 2.789138 1.366740 1.380073 3.571929 7.663736 9.143238 6.755731 10.168782 5.259679 11.592079 4.547895 4.864817 2.552478 3.212735 3.649103 1.442643 12.341377 12.326776 2.425862 0.000000 14.621878 14.985604 13.470317 16.710272 6.108548 4.656097 7.129339 3.862517 8.529009 2.465094 9.201570 9.376707 11.240361 10.531526 10.685076 12.674943 1.413650 2.819470 13.269789 13.671800 0.000000 14.458383 14.966872 13.533386 16.620386 6.059934 4.612597 7.050407 3.859385 8.444344 2.465343 9.430282 8.971462 11.149989 10.719210 10.316800 12.583511 2.820104 1.413019 13.099152 13.658209 2.443285 0.000000 15.193764 15.610645 14.102316 17.320304 6.650436 5.146762 7.632321 4.375172 9.065026 2.853893 9.902729 9.763653 11.814783 11.233114 11.110181 13.261994 2.450631 2.450090 13.831544 14.289522 1.414151 1.414482 0.000000 2.434120 4.312227 5.035295 4.773450 6.749789 8.258061 6.577169 8.781851 5.230361 10.288066 5.076021 4.428251 3.063047 4.119056 3.290542 2.577249 11.224515 10.925474 1.514753 3.852591 12.603116 12.336313 13.118146 0.000000 1.371458 1.368423 3.564004 1.378249 9.322748 10.854921 8.644061 11.692211 7.123463 13.176663 6.497836 6.510287 4.240700 5.116225 5.133987 2.748407 13.987181 13.888791 2.333152 2.321548 15.358235 15.267992 15.962088 3.692973 0.000000 8.388144 8.779606 7.511233 10.441838 1.108933 2.185903 2.185499 2.823883 2.791782 4.243940 3.262197 3.730314 5.078082 4.409887 4.768190 6.453597 4.895864 5.273897 7.046883 7.509844 6.278140 6.577660 7.010426 6.531591 9.097313 0.000000 8.258374 8.858655 7.715489 10.420705 1.109069 2.182724 2.184385 2.803130 2.775900 4.214880 3.846568 3.081711 5.052487 4.850562 4.269153 6.427695 5.288745 4.815570 6.896045 7.602531 6.580337 6.205048 6.974568 6.216633 9.075215 1.774080 0.000000 10.528845 10.787028 9.266658 12.572443 2.182707 1.109154 2.803121 2.183689 4.215131 2.774078 5.301634 4.811311 7.002847 6.589953 6.200863 8.472312 3.811076 3.117914 9.158047 9.455255 4.823893 4.295771 5.028256 8.642401 11.201423 3.101397 2.546086 0.000000 10.639608 10.737000 9.116474 12.601351 2.186019 1.108886 2.823678 2.185130 4.242054 2.793280 4.910484 5.264057 7.034630 6.287258 6.567148 8.504444 3.219810 3.768176 9.280788 9.396454 4.382321 4.800677 5.059466 8.875795 11.231011 2.541869 3.101442 1.774135 0.000000 8.600949 8.542919 6.892337 10.467114 2.176304 2.785025 1.108368 4.230211 2.167527 5.221198 3.399805 2.737363 4.906673 4.588395 4.119021 6.375008 6.120619 5.651619 7.262116 7.196923 7.214766 6.820187 7.526551 7.065448 9.096590 3.090876 2.532894 2.549936 3.126532 0.000000 8.701446 8.436455 6.639756 10.463359 2.178904 2.803713 1.107601 4.256819 2.168519 5.262500 2.696604 3.435238 4.909463 4.094785 4.614483 6.376988 5.803049 6.066285 7.381753 7.074708 6.960943 7.182313 7.581880 7.322068 9.093986 2.527011 3.091705 3.124204 2.593042 1.778805 0.000000 10.558541 11.327957 10.217909 12.787531 2.782925 2.175388 4.228812 1.108086 5.219949 2.168275 6.155981 5.615901 7.546360 7.241893 6.788749 8.882638 3.408936 2.718547 9.224786 10.093558 4.594605 4.106803 4.877478 8.354295 11.468003 3.123909 2.547825 2.532868 3.090030 4.397820 4.764485 0.000000 10.700191 11.308634 10.106660 12.846361 2.806180 2.179238 4.258921 1.107860 5.264258 2.169107 5.845977 6.032730 7.603636 6.993670 7.151791 8.942253 2.702266 3.424978 9.377571 10.065971 4.098008 4.607706 4.880534 8.627634 11.526976 2.595814 3.127312 3.091751 2.526082 4.767724 4.446035 1.778820 0.000000 6.985940 6.565021 4.888494 8.575557 3.572535 4.737001 2.768685 5.861112 2.177213 7.104814 1.097481 3.426656 3.457402 2.173412 3.908971 4.711702 7.529694 8.102358 5.777588 5.270780 8.808334 9.303647 9.624001 5.985397 7.252379 3.201050 4.219340 5.335380 4.589887 3.716778 2.478799 6.250953 5.648582 0.000000 6.616196 6.972000 5.850346 8.599674 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2.167826 4.377484 12.739266 12.258464 13.139849 1.106788 4.172139 6.848864 6.244184 8.625891 9.077313 7.065927 7.585347 8.352881 8.849709 6.555281 4.752501 5.271534 2.747147 11.237438 10.243865 13.555916 12.743166 14.216870 0.000000 2.536446 4.743397 5.794295 4.732038 7.523112 9.011601 7.485208 9.403071 6.179113 10.913950 5.938766 5.458322 4.042205 4.957181 4.373330 3.406540 11.816350 11.586055 2.144118 4.529034 13.205589 12.998836 13.755702 1.102017 3.878619 7.202619 6.973553 9.462691 9.634525 8.032410 8.209850 8.946677 9.161056 6.765903 6.008156 5.170386 4.155115 11.515393 11.090037 13.934518 13.584463 14.848106 1.777817 0.000000 3.339624 4.872015 5.149440 5.654598 5.742727 7.247246 5.685350 7.734918 4.414611 9.248518 4.291363 3.764057 2.701020 3.527795 2.866651 2.747224 10.154282 9.937776 2.183085 4.152686 11.539959 11.348905 12.089442 1.101869 4.478991 5.468143 5.235747 7.694560 7.857444 6.255075 6.429343 7.342021 7.544907 5.161142 4.373764 3.996504 2.938182 9.874488 9.473375 12.277819 11.957020 13.181934 1.784769 1.804745 0.000000 4.799193 3.263589 1.016477 5.590047 6.797972 8.133211 5.604348 9.364368 4.281334 10.668635 3.518011 4.261079 2.594120 2.586355 3.531550 2.687425 11.326767 11.406398 4.082924 2.094624 12.581262 12.652906 13.203104 5.213004 4.405057 6.753648 6.980298 8.377873 8.210532 5.982412 5.693966 9.467804 9.343331 4.073665 5.181960 2.576058 4.092140 10.971611 11.117433 13.171397 13.293255 14.209732 5.661632 6.073248 5.132899 0.000000 4.700638 2.469740 1.017328 4.699883 8.540937 9.894050 7.372957 11.101187 6.030951 12.422184 5.207494 5.901961 3.951360 4.116252 4.966346 3.369591 13.061045 13.170546 4.487564 2.062203 14.321800 14.421698 14.965384 5.893580 3.830798 8.443806 8.688301 10.146074 9.957894 7.736307 7.438178 11.185094 11.038655 5.683480 6.782084 3.800178 5.286136 12.669488 12.869661 14.887920 15.058823 15.971072 6.368417 6.584485 6.090296 1.769376 0.000000 3.265926 2.516707 4.735687 1.015619 11.315220 12.837380 10.551921 13.718419 9.035128 15.194955 8.323215 8.465307 6.179217 6.927630 7.099414 4.712326 15.969908 15.920976 4.401285 3.874049 17.336653 17.291023 17.964656 5.692185 2.074767 11.077222 11.114114 13.174692 13.156665 10.982663 10.920539 13.524874 13.536981 8.988443 9.221400 6.573014 6.884130 15.569820 15.479882 17.973274 17.895183 19.035457 6.102953 5.708638 6.523995 5.725126 4.550401 0.000000 2.505159 3.260562 5.569637 1.015798 11.107640 12.649188 10.554216 13.366169 9.042315 14.872187 8.455940 8.342964 6.173722 7.079949 6.946639 4.696720 15.710803 15.564868 3.869132 4.384294 17.098304 16.963456 17.692281 4.807684 2.068284 10.843389 10.762826 13.011742 13.087902 11.005525 11.059606 13.054482 13.161633 9.204532 9.020129 6.848488 6.602260 15.341529 15.073706 17.775979 17.544885 18.778272 5.153557 4.565543 5.771541 6.453826 5.678028 1.775652 0.000000 C21H24N4 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 0 0 308.2514999999998 AuxInfo=1/0/N:24,23,21,22,6,5,17,18,8,7,11,12,14,15,19,10,9,13,16,20,25,3,4,1,2/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.2/rA:49N2N2NNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s9;;s11s13;s12s13;s13;s10;s10;s1s16;s2s3s16;s17;s18;s21s22;s19;s1s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s14;s15;s17;s18;s21;s22;s23;s24;s24;s24;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8625842 0.0512345 0.0499679 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= 19701 NPrTT= 100278 LenC2= 14203 LenP2D= 43787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 8.10D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 268 269 269 269 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1031.86254257666 -1032.00492726167 -0.142384685008 -1032.27658978885 -0.271662527181 -1032.28095538825 -0.004365599399 -1032.29293963658 -0.011984248329 -1032.29541812517 -0.002478488587 -1032.29549168422 -0.000073559058 -1032.29550591752 -0.000014233293 -1032.29559949733 -0.000093579811 -1032.29560539402 -0.000005896691 -1032.29560381800 0.000001576021 -1032.29560584934 -0.000002031338 -1032.29560589546 -0.000000046121 -1032.29560589602 -0.000000000568 -1032.29560589615 -0.000000000124 -1032.29560589613 0.000000000020 -1032.29560590 16 1.026937605763e+03 -6.138616268144e+03 2.209620135074e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289132 IEndB= 289132 NGot= 939524096 MDV= 939340707 LenX= 939340707 LenY= 939251462 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523304 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 590000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 7.20D+02 1.42D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 1.48D+02 1.81D+00. 147 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 5.07D-01 5.43D-02. 147 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 2.09D-04 1.10D-03. 88 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 5.40D-08 2.51D-05. 8 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 5.50D-12 1.80D-07. 2 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 2.70D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 686 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 414.510 28.088 209.641 -19.744 19.688 180.407 638.511 72.758 420.011 -46.963 67.139 358.110 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5764.100S 2018-04-15T21:35:18.000+02:00 -14.00745 -14.00087 -13.97774 -13.97099 -9.98703 -9.97782 -9.94055 -9.91739 -9.91466 -9.91166 -9.90607 -9.90565 -9.90512 -9.90468 -9.90385 -9.90382 -9.90251 -9.90139 -9.90121 -9.90113 -9.90037 -9.89812 -9.89589 -9.89512 -9.87907 -0.90622 -0.85033 -0.80840 -0.78396 -0.77666 -0.77462 -0.73438 -0.71596 -0.69252 -0.67510 -0.67028 -0.66777 -0.64484 -0.62653 -0.58867 -0.56908 -0.55441 -0.54882 -0.54243 -0.53225 -0.51708 -0.51495 -0.50245 -0.48490 -0.45865 -0.45452 -0.44826 -0.43162 -0.42096 -0.41446 -0.41230 -0.40588 -0.40494 -0.39350 -0.38320 -0.38136 -0.37433 -0.37161 -0.36964 -0.35458 -0.35286 -0.35154 -0.34300 -0.33704 -0.32844 -0.31746 -0.31647 -0.31400 -0.30921 -0.30182 -0.29881 -0.29581 -0.29056 -0.28177 -0.28126 -0.25281 -0.23975 -0.22808 -0.22393 -0.22264 -0.21333 -0.20292 -0.18317 -0.17272 -0.04699 -0.04025 -0.03503 -0.03312 -0.03174 -0.00635 0.07290 0.07901 0.08319 0.08343 0.08784 0.09353 0.09408 0.09912 0.10518 0.11167 0.11782 0.12433 0.12584 0.12919 0.13238 0.13275 0.13931 0.14355 0.14747 0.14937 0.15313 0.15586 0.15885 0.16978 0.17388 0.17507 0.18232 0.18309 0.18856 0.19051 0.19284 0.19766 0.20236 0.21144 0.21874 0.22319 0.22651 0.23349 0.23718 0.23878 0.24770 0.25075 0.25630 0.26400 0.26589 0.27275 0.27651 0.28364 0.28698 0.29282 0.29514 0.29817 0.30444 0.31047 0.31804 0.32081 0.32641 0.32993 0.33461 0.34020 0.34566 0.34791 0.35081 0.35320 0.35552 0.36474 0.36857 0.37224 0.37435 0.37804 0.38611 0.39141 0.39271 0.39794 0.40173 0.40741 0.40810 0.41071 0.41459 0.41954 0.41986 0.42754 0.43006 0.43742 0.43938 0.44183 0.45070 0.45432 0.46631 0.46981 0.48064 0.48853 0.49361 0.49908 0.50221 0.51367 0.52003 0.52810 0.54601 0.55413 0.56505 0.57303 0.58210 0.58639 0.58968 0.59679 0.60808 0.61429 0.61591 0.62615 0.63214 0.64427 0.65122 0.66135 0.66628 0.67417 0.68910 0.70330 0.71426 0.73475 0.74098 0.74528 0.75051 0.75784 0.78493 0.79565 0.80657 0.83299 0.83893 0.86626 0.87963 0.88122 0.90136 0.90790 0.91331 0.92039 0.93101 0.93565 0.94375 0.96324 0.96778 0.97907 1.00097 1.00957 1.01747 1.02059 1.03350 1.04192 1.05641 1.07052 1.07765 1.10454 1.10819 1.12169 1.13368 1.13661 1.14146 1.15704 1.16775 1.17186 1.17750 1.20236 1.22020 1.22348 1.23765 1.26790 1.28427 1.29974 1.32140 1.32611 1.38330 1.38689 1.39951 1.45310 1.48939 1.50440 1.52031 1.54130 22.31328 22.35518 22.45200 22.48973 22.52396 22.55620 22.55901 22.57861 22.58824 22.60173 22.64030 22.64774 22.67012 22.67611 22.67790 22.68327 22.68660 22.72113 22.75109 22.77997 22.79298 31.46751 31.48544 31.57013 31.57794 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 48 49 N N N N 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 H H H -0.093738 -0.114671 -0.636942 -0.594618 -0.367830 -0.370595 -0.577678 -0.570263 0.500156 0.505209 -0.423617 -0.412853 0.275012 -0.431325 -0.384848 0.048230 -0.418416 -0.410359 0.094920 0.121020 -0.228118 -0.230322 -0.244186 -0.777300 -0.054601 0.211149 0.208751 0.208741 0.211060 0.207793 0.209315 0.206505 0.208360 0.233217 0.232034 0.262705 0.238000 0.230960 0.230271 0.222627 0.222557 0.226681 0.232643 0.246998 0.236282 0.342093 0.321588 0.322177 0.325225 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 N N N N C C C C C C C C C C C C C C C C C C C C C -0.093738 -0.114671 0.026739 0.052784 0.052071 0.049207 -0.160569 -0.155398 0.500156 0.505209 -0.190401 -0.180819 0.275012 -0.168620 -0.146849 0.048230 -0.187456 -0.180088 0.094920 0.121020 -0.005491 -0.007765 -0.017504 -0.061376 -0.054601 0.00000 -3.95518043e-01 -6.52280596e-01 1.98878781e-01 4.14510280e+02 2.80883650e+01 2.09641126e+02 -1.97436455e+01 1.96876316e+01 1.80407114e+02 -12.0909 -3.7262 -2.1297 -0.0011 0.0008 0.0010 11.5629 12.5396 17.4269 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6999 12.2885 17.1540 23.4876 47.6711 49.3965 55.8736 76.2818 89.4879 98.4429 109.9291 144.2933 170.4107 178.4875 204.0376 212.6969 252.1946 290.9488 307.5180 319.1256 330.3160 337.3351 359.1468 400.9199 403.1667 405.5900 428.5105 434.7699 445.9054 501.6254 513.1436 523.6861 529.5498 540.2074 554.7830 573.6081 587.2810 590.2373 617.7104 618.1995 636.9999 683.8547 705.3668 712.6399 738.2796 746.6183 759.2611 780.9095 784.4938 805.0862 811.7928 849.5242 853.1769 856.1022 892.8715 910.8391 915.9066 936.1132 962.2291 975.3121 977.7773 989.5828 989.9129 992.7607 1003.1724 1018.3504 1026.9837 1035.6198 1040.2848 1042.8667 1062.1966 1066.0989 1072.5522 1076.3470 1107.6843 1127.4225 1132.9791 1171.2146 1185.8631 1189.8989 1214.9124 1217.0803 1230.1072 1232.6310 1273.9830 1278.6045 1280.9329 1294.2117 1299.8864 1304.9070 1326.6897 1330.2715 1343.9918 1356.0359 1375.1890 1382.1261 1393.9059 1405.3726 1430.7027 1439.7656 1454.6751 1466.1505 1467.2336 1468.7397 1476.3314 1479.8284 1483.6933 1489.4659 1507.1461 1518.9235 1558.5344 1565.8833 1592.8089 1596.9600 1612.9938 1614.1150 1618.6506 2963.7383 2967.5252 2975.8362 2980.4595 2988.3280 3002.5518 3017.6960 3036.5329 3051.7542 3075.3461 3111.4156 3112.4037 3113.2855 3113.7068 3116.4569 3130.1817 3136.7845 3141.6190 3144.1037 3160.9145 3543.0461 3564.3026 3697.9767 3725.5371 4.1403 4.5123 5.3473 3.4204 4.2580 4.0534 4.5720 4.8103 1.0693 2.5339 1.8507 3.9195 4.9335 4.5234 4.4140 6.4758 4.5696 4.1788 2.7711 2.6853 3.0156 2.4169 3.6073 3.5765 2.8178 2.7788 1.2994 2.3641 1.4477 3.3199 2.5220 1.2320 3.1492 1.2472 6.3776 3.5200 3.6290 3.4395 6.3334 4.6841 6.7875 5.0859 1.7280 9.2044 1.0809 4.0676 2.0141 1.2969 5.7293 3.4159 4.3113 1.7828 1.2478 1.2428 1.3600 3.6401 1.4588 2.1040 1.3504 1.3874 1.4144 5.0753 4.1573 1.3392 4.0860 2.4140 2.1770 1.5935 1.5775 5.4527 2.5315 2.0425 1.9282 1.8273 1.3158 1.2127 2.3046 1.0519 1.1128 1.1073 2.3085 2.2647 1.3855 1.4215 4.0743 1.2284 1.0690 1.4598 5.9306 1.4255 1.2660 1.4130 1.5338 3.4014 3.1754 7.8885 1.4908 3.1556 3.4645 2.1786 1.1209 1.0752 1.1049 1.2349 2.7160 1.1319 2.1888 1.1035 2.9474 4.4473 4.6059 6.2320 6.0488 1.4587 1.6435 5.9878 5.3677 1.0591 1.0590 1.0598 1.0591 1.0402 1.0983 1.1015 1.1043 1.1048 1.0922 1.0876 1.0870 1.0878 1.0868 1.1008 1.0907 1.0956 1.0958 1.0965 1.1014 1.0442 1.0438 1.1052 1.1059 0.0003 0.0004 0.0009 0.0011 0.0057 0.0058 0.0084 0.0165 0.0050 0.0145 0.0132 0.0481 0.0844 0.0849 0.1083 0.1726 0.1712 0.2084 0.1544 0.1611 0.1939 0.1620 0.2741 0.3387 0.2699 0.2693 0.1406 0.2633 0.1696 0.4922 0.3913 0.1991 0.5203 0.2144 1.1565 0.6824 0.7374 0.7060 1.4238 1.0547 1.6227 1.4014 0.5066 2.7541 0.3471 1.3359 0.6841 0.4660 2.0775 1.3045 1.6740 0.7581 0.5351 0.5367 0.6388 1.7793 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