Gaussian 09 GINC-KIMIK2035 CBGUSER 000225248 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 340.25029999999975 0 1 AuxInfo=1/0/N:14,20,21,26,27,22,24,23,25,16,18,17,19,11,12,7,9,8,10,13,15,4,3,5,6,1,2/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.2,26.1,27.1/rA:47O1O1NN2NNCC3C3C3C3C3C3CC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s3;s4s5s9;s7;s7;s1s6s9;s3;s2s5s6;s11;s12;s11;s12;s5;s6;s16;s17;s18;s19;s22s24;s23s25;s7;s14;s14;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4160.inp" -scrdir="/scratch/" chk=000225248.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 000225248 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 9 9 11 11 12 12 14 14 14 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 27 13 15 8 9 14 8 10 10 15 20 13 15 21 8 11 12 28 10 13 16 18 17 19 29 30 31 22 32 23 33 24 34 25 35 36 37 38 39 40 41 26 42 27 43 26 44 27 45 46 47 1.2168 1.2166 1.394 1.4056 1.464 1.379 1.3872 1.3934 1.4287 1.4829 1.4378 1.429 1.4894 1.5026 1.5202 1.5195 1.13 1.4228 1.443 1.4032 1.4016 1.4029 1.4019 1.1064 1.1046 1.1153 1.3973 1.0885 1.3978 1.0876 1.3978 1.091 1.3974 1.0905 1.1068 1.1042 1.1054 1.1064 1.1037 1.1038 1.3986 1.0892 1.3981 1.0885 1.3982 1.0895 1.3985 1.0888 1.0885 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 8 10 10 15 13 13 15 8 8 8 11 11 12 3 3 4 3 3 10 4 4 5 7 7 16 7 7 17 1 1 6 3 3 3 29 29 30 2 2 5 11 11 22 12 12 23 11 11 24 12 12 25 5 5 5 36 36 37 6 6 6 39 39 40 16 16 26 17 17 27 18 18 26 19 19 27 22 22 24 23 23 25 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 9 14 14 10 15 20 20 15 21 21 11 12 28 12 28 28 4 7 7 10 13 13 5 9 9 16 18 18 17 19 19 6 9 9 29 30 31 30 31 31 5 6 6 22 32 32 23 33 33 24 34 34 25 35 35 36 37 38 37 38 38 39 40 41 40 41 41 26 42 42 27 43 43 26 44 44 27 45 45 24 46 46 25 47 47 107.1601 128.3807 124.4413 105.3235 119.8415 120.2905 119.8678 126.2531 118.3611 115.3857 111.3146 112.7748 106.5672 110.0603 108.106 107.7895 111.3131 122.3987 126.288 105.5772 130.4404 123.9822 128.7883 110.6244 120.5873 118.8229 121.4163 119.7578 118.9389 121.2703 119.7805 120.3104 127.7389 111.9505 110.914 111.0845 110.3441 109.054 107.9263 107.3973 120.6717 121.9451 117.3832 120.0031 120.3265 119.6643 119.9825 120.5343 119.4829 119.9724 120.29 119.7369 119.9686 119.9254 120.0959 110.1299 110.2634 110.1323 108.889 109.059 108.3261 109.9192 110.3671 110.3659 108.9471 108.9423 108.2563 120.2068 119.8245 119.9684 120.1979 119.8042 119.9979 120.2622 119.7414 119.9962 120.2475 119.7489 120.0034 119.7954 120.0951 120.109 119.8226 120.0922 120.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 14 14 8 8 14 14 8 8 8 9 9 9 10 10 8 8 15 15 20 20 10 10 20 20 10 10 10 15 15 15 15 15 21 21 13 13 21 21 13 13 13 15 15 15 11 11 12 12 28 28 8 8 12 12 28 28 8 8 11 11 28 28 3 3 13 13 3 3 10 10 7 7 18 18 7 7 16 16 7 7 19 19 7 7 17 17 11 11 32 32 12 12 33 33 11 11 34 34 12 12 35 35 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45 45 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 8 8 8 8 9 9 9 9 14 14 14 14 14 14 8 8 10 10 10 10 10 10 15 15 15 15 20 20 20 20 20 20 13 13 13 13 15 15 15 15 21 21 21 21 21 21 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 4 7 4 7 10 13 10 13 29 30 31 29 30 31 3 7 5 9 4 9 4 9 2 6 2 6 36 37 38 36 37 38 1 9 1 9 2 5 2 5 39 40 41 39 40 41 3 4 3 4 3 4 16 18 16 18 16 18 17 19 17 19 17 19 4 5 4 5 1 6 1 6 22 32 22 32 24 34 24 34 23 33 23 33 25 35 25 35 26 42 26 42 27 43 27 43 26 44 26 44 27 45 27 45 24 46 24 46 25 47 25 47 22 46 22 46 23 47 23 47 -0.1747 179.6896 178.3181 -1.8176 -0.0912 179.7503 -178.6586 1.1829 -53.1275 68.3323 -172.6731 125.1262 -113.414 5.5806 0.3692 -179.4886 179.5442 -0.4264 179.9123 -0.1196 -0.2476 179.7205 179.8069 -0.2244 -0.0339 179.9348 -172.0842 67.726 -51.767 7.7559 -112.4339 128.0731 -179.7589 0.09 0.3566 -179.7945 -179.7907 0.241 0.0968 -179.8715 -0.2948 -120.4879 119.8916 179.8083 59.6152 -60.0053 74.6806 -105.4762 -161.0461 18.7971 -42.9725 136.8707 -145.5044 35.1266 88.7034 -90.6657 -28.7866 151.8443 118.4288 -62.7444 -116.6117 62.2151 1.0745 179.9013 0.3267 -179.6467 -179.5278 0.4988 -0.4413 179.7236 179.3745 -0.4605 -179.7772 -0.6733 -0.3974 178.7065 179.8857 0.2016 0.5225 -179.1617 178.6732 -1.5525 -0.1715 179.6028 -178.7037 2.4514 0.1134 -178.7316 -0.0266 179.7708 -179.1364 0.6609 0.0326 179.926 -179.744 0.1493 -0.2248 179.9334 179.4611 -0.3807 0.0838 -179.7547 178.9267 -0.9117 0.3255 -179.932 -179.4716 0.271 0.1643 179.9898 -179.7288 0.0966 -0.1998 -179.9423 179.6417 -0.1008 -0.2227 179.9518 179.6153 -0.2102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 282 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= 20503 NPrTT= 105738 LenC2= 17400 LenP2D= 53846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.79D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00175 0.00494 0.00510 0.00559 0.00814 0.01000 0.01166 0.01253 0.01279 0.01375 0.01431 0.01453 0.01570 0.01645 0.01724 0.02036 0.02066 0.02083 0.02086 0.02088 0.02095 0.02096 0.02106 0.02108 0.02112 0.02113 0.02115 0.02116 0.02117 0.02119 0.02125 0.02193 0.04144 0.04425 0.04797 0.05274 0.06460 0.06533 0.07351 0.07390 0.07401 0.07564 0.07622 0.07704 0.15316 0.15764 0.15940 0.15988 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16006 0.16020 0.16027 0.16047 0.16146 0.16228 0.18411 0.19289 0.20890 0.22000 0.22002 0.22006 0.22066 0.23471 0.23535 0.24411 0.24832 0.24963 0.24997 0.25000 0.25004 0.25010 0.25018 0.25117 0.25336 0.26673 0.27631 0.30140 0.30602 0.31324 0.32073 0.32925 0.32967 0.32987 0.33073 0.33171 0.33216 0.33270 0.33274 0.33707 0.34042 0.34385 0.34722 0.34818 0.34876 0.34920 0.34959 0.34978 0.34990 0.35021 0.35077 0.35088 0.35389 0.36584 0.37560 0.39041 0.40456 0.41030 0.41621 0.41654 0.41708 0.41835 0.42711 0.44827 0.45364 0.45382 0.45585 0.45773 0.45875 0.45906 0.46028 0.46074 0.47156 0.48537 0.50309 0.79288 0.97724 RFO step: Lambda=-6.48931142D-08. 1 2 3 0.00161098 0.00000158 0.00000000 0.00000137 0.00000006 0.00000006 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 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 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 2.40567 2.38905 2.63145 2.65503 2.78674 2.58126 2.61601 2.62118 2.67317 2.78837 2.72085 2.69496 2.79917 2.85784 2.91701 2.90727 2.09559 2.65301 2.71973 2.67957 2.67742 2.67613 2.67613 2.08469 2.08717 2.08032 2.66757 2.07374 2.67145 2.07459 2.67134 2.07113 2.66663 2.06810 2.07788 2.08499 2.08328 2.07805 2.08286 2.08289 2.67365 2.07070 2.66996 2.07080 2.67067 2.07089 2.67394 2.07089 2.07040 2.07078 1.86403 2.22519 2.19390 1.82332 2.08971 2.10267 2.09079 2.21887 2.05394 2.01038 1.95249 1.95237 1.86229 1.96770 1.86341 1.85737 1.95204 2.13345 2.19716 1.83497 2.29434 2.15387 2.20520 1.95038 2.12759 2.07696 2.12999 2.07587 2.08503 2.12100 2.07715 2.12676 2.21392 1.94250 1.92344 1.93052 1.88381 1.90848 1.91586 1.90146 2.13437 2.11499 2.03383 2.10688 2.08539 2.09086 2.10748 2.08855 2.08716 2.10172 2.08760 2.09387 2.10072 2.08926 2.09321 1.87805 1.92424 1.91716 1.92026 1.92959 1.89474 1.87281 1.92103 1.92056 1.93056 1.93031 1.88887 2.09538 2.09272 2.09508 2.09314 2.09310 2.09695 2.10003 2.08932 2.09384 2.10111 2.08965 2.09242 2.08648 2.09803 2.09867 2.08678 2.09797 2.09844 -0.00773 -3.11588 3.12165 0.01350 0.00399 -3.13398 -3.12568 0.01954 -0.97132 1.14116 -3.06336 2.15588 -2.01482 0.06384 0.00801 3.11469 3.13054 -0.00536 -3.13763 -0.00228 -0.00328 3.13208 3.14128 0.00029 0.00687 -3.13412 -3.06852 1.12033 -0.96698 0.06583 -2.02850 2.16737 -3.14000 -0.00059 0.00391 -3.13987 -3.13982 0.00118 -0.00049 3.14051 -0.00155 -2.10333 2.09966 -3.14110 1.04030 -1.03989 1.45033 -1.65295 -2.60617 0.57374 -0.58158 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0.00010 0.00002 0.00030 0.00022 -0.00034 -0.00019 -0.00054 -0.00039 -0.00013 -0.00011 -0.00008 0.00011 0.00013 0.00016 0.00019 0.00027 -0.00002 -0.00042 -0.00039 0.00004 -0.00041 0.00003 -0.00034 0.00002 -0.00033 0.00003 -0.00196 -0.00205 -0.00207 -0.00197 -0.00207 -0.00208 0.00012 0.00011 0.00016 0.00015 0.00025 -0.00010 0.00021 -0.00014 -0.00011 -0.00011 -0.00013 -0.00007 -0.00007 -0.00010 -0.00067 -0.00075 -0.00063 -0.00072 -0.00058 -0.00067 -0.00017 -0.00017 -0.00029 -0.00030 -0.00022 -0.00022 0.00083 0.00038 0.00093 0.00048 0.00080 0.00035 0.00048 0.00011 0.00035 -0.00003 -0.00022 -0.00022 -0.00005 -0.00005 -0.00004 -0.00008 -0.00004 -0.00007 0.00005 0.00007 0.00004 0.00006 -0.00025 -0.00030 0.00019 0.00014 0.00029 0.00035 -0.00016 -0.00010 -0.00002 -0.00002 0.00002 0.00001 -0.00008 -0.00005 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00004 0.00002 0.00004 -0.00005 -0.00002 0.00006 0.00006 0.00007 0.00006 -0.00007 0.00003 -0.00010 0.00000 -0.00006 -0.00005 -0.00003 -0.00002 0.00010 0.00000 0.00008 -0.00002 0.00007 0.00005 0.00006 -0.00010 0.00001 0.00000 -0.00002 0.00006 -0.00008 0.00007 -0.00034 0.00000 0.00004 0.00001 0.00000 -0.00006 0.00005 0.00004 0.00009 0.00000 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00005 -0.00011 0.00006 -0.00008 0.00008 0.00000 0.00001 -0.00005 -0.00004 0.00006 -0.00005 0.00006 -0.00002 -0.00005 0.00007 0.00001 0.00008 -0.00009 0.00010 -0.00001 -0.00009 -0.00005 0.00004 0.00001 0.00004 -0.00005 0.00001 0.00006 -0.00023 0.00017 0.00000 -0.00001 -0.00001 0.00002 -0.00006 0.00007 -0.00001 -0.00004 0.00005 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00020 0.00013 0.00024 -0.00018 0.00002 -0.00002 -0.00004 -0.00003 0.00006 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00020 0.00015 0.00056 0.00052 -0.00052 -0.00008 -0.00087 -0.00044 -0.00087 -0.00086 -0.00079 -0.00044 -0.00043 -0.00036 0.00021 0.00026 -0.00004 -0.00056 -0.00048 0.00009 -0.00046 0.00012 -0.00009 -0.00003 -0.00011 -0.00005 -0.00338 -0.00355 -0.00354 -0.00336 -0.00353 -0.00352 0.00018 -0.00016 0.00024 -0.00010 0.00013 0.00007 0.00007 0.00001 -0.00015 -0.00019 -0.00017 -0.00010 -0.00014 -0.00012 -0.00101 -0.00106 -0.00096 -0.00101 -0.00093 -0.00098 -0.00054 -0.00061 -0.00053 -0.00060 -0.00060 -0.00068 -0.00089 -0.00081 -0.00086 -0.00079 -0.00086 -0.00078 0.00068 0.00019 0.00029 -0.00021 -0.00064 -0.00029 -0.00014 0.00022 -0.00011 -0.00013 -0.00004 -0.00006 0.00012 0.00018 0.00005 0.00010 0.00011 0.00011 0.00003 0.00004 -0.00010 -0.00013 -0.00003 -0.00006 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00007 -0.00008 0.00001 0.00002 0.00004 0.00005 0.00003 0.00003 0.00003 0.00003 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 2.40573 2.38910 2.63152 2.65494 2.78675 2.58126 2.61599 2.62124 2.67309 2.78844 2.72051 2.69496 2.79921 2.85785 2.91700 2.90722 2.09564 2.65306 2.71982 2.67957 2.67738 2.67611 2.67613 2.08470 2.08715 2.08035 2.66757 2.07372 2.67144 2.07457 2.67133 2.07112 2.66662 2.06811 2.07787 2.08494 2.08332 2.07804 2.08285 2.08288 2.67364 2.07070 2.66994 2.07079 2.67066 2.07088 2.67393 2.07087 2.07040 2.07077 1.86404 2.22521 2.19387 1.82332 2.08975 2.10256 2.09085 2.21879 2.05402 2.01037 1.95250 1.95232 1.86226 1.96776 1.86336 1.85743 1.95202 2.13340 2.19723 1.83498 2.29442 2.15378 2.20530 1.95038 2.12750 2.07690 2.13003 2.07589 2.08507 2.12094 2.07716 2.12682 2.21370 1.94267 1.92344 1.93051 1.88380 1.90850 1.91580 1.90153 2.13436 2.11495 2.03388 2.10687 2.08541 2.09085 2.10745 2.08857 2.08717 2.10172 2.08762 2.09385 2.10073 2.08924 2.09322 1.87803 1.92404 1.91729 1.92051 1.92941 1.89476 1.87279 1.92098 1.92053 1.93062 1.93032 1.88889 2.09538 2.09272 2.09509 2.09315 2.09310 2.09693 2.10003 2.08933 2.09382 2.10109 2.08968 2.09242 2.08649 2.09804 2.09865 2.08679 2.09796 2.09844 -0.00753 -3.11573 3.12222 0.01401 0.00347 -3.13406 -3.12655 0.01911 -0.97219 1.14031 -3.06414 2.15544 -2.01525 0.06348 0.00822 3.11495 3.13050 -0.00591 -3.13811 -0.00218 -0.00373 3.13220 3.14119 0.00026 0.00677 -3.13416 -3.07190 1.11678 -0.97052 0.06247 -2.03204 2.16385 -3.13982 -0.00074 0.00414 -3.13997 -3.13969 0.00125 -0.00042 3.14052 -0.00170 -2.10351 2.09950 -3.14120 1.04017 -1.04001 1.44932 -1.65401 -2.60713 0.57273 -0.58251 2.59734 -2.64115 0.52984 1.42360 -1.68860 -0.60998 2.56100 1.79100 -1.34621 -2.27365 0.87233 -0.23654 2.90943 0.00153 -3.13516 3.13947 0.00279 -0.00863 3.13563 3.13766 -0.00126 -3.11164 0.01837 0.00148 3.13149 3.11147 -0.02845 -0.00075 -3.14067 -3.13863 0.00221 -0.00131 3.13953 3.13893 -0.00093 0.00170 -3.13816 -0.00102 3.14150 -3.13099 0.01153 -0.00007 -3.13957 -3.14092 0.00277 -0.00044 3.14101 3.13947 -0.00226 -0.00070 3.14142 3.13915 -0.00192 -0.00019 -3.13962 3.14047 0.00104 0.00108 -3.13873 3.14058 0.00077 0.00092 3.14035 -3.14054 -0.00110 -0.00070 3.13911 3.14037 -0.00301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000011 0.007378 0.001611 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.865133e-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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 7 9 9 11 11 12 12 14 14 14 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 27 13 15 8 9 14 8 10 10 15 20 13 15 21 8 11 12 28 10 13 16 18 17 19 29 30 31 22 32 23 33 24 34 25 35 36 37 38 39 40 41 26 42 27 43 26 44 27 45 46 47 1.273 1.2642 1.3925 1.405 1.4747 1.3659 1.3843 1.3871 1.4146 1.4755 1.4398 1.4261 1.4813 1.5123 1.5436 1.5385 1.1089 1.4039 1.4392 1.418 1.4168 1.4161 1.4161 1.1032 1.1045 1.1009 1.4116 1.0974 1.4137 1.0978 1.4136 1.096 1.4111 1.0944 1.0996 1.1033 1.1024 1.0997 1.1022 1.1022 1.4148 1.0958 1.4129 1.0958 1.4133 1.0959 1.415 1.0959 1.0956 1.0958 -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 = -0.0001|-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 A83 A84 A85 8 8 9 8 10 10 15 13 13 15 8 8 8 11 11 12 3 3 4 3 3 10 4 4 5 7 7 16 7 7 17 1 1 6 3 3 3 29 29 30 2 2 5 11 11 22 12 12 23 11 11 24 12 12 25 5 5 5 36 36 37 6 6 6 39 39 40 16 16 26 17 17 27 18 18 26 19 19 27 22 22 24 23 23 25 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 9 14 14 10 15 20 20 15 21 21 11 12 28 12 28 28 4 7 7 10 13 13 5 9 9 16 18 18 17 19 19 6 9 9 29 30 31 30 31 31 5 6 6 22 32 32 23 33 33 24 34 34 25 35 35 36 37 38 37 38 38 39 40 41 40 41 41 26 42 42 27 43 43 26 44 44 27 45 45 24 46 46 25 47 47 106.8012 127.4937 125.7011 104.4686 119.7314 120.4742 119.7932 127.1317 117.682 115.1861 111.8692 111.8626 106.7016 112.7408 106.7657 106.4194 111.8436 122.2377 125.8877 105.1359 131.4558 123.4079 126.3485 111.7487 121.902 119.0009 122.0394 118.9386 119.4634 121.5241 119.0121 121.8544 126.8485 111.297 110.2051 110.6106 107.9344 109.3481 109.7705 108.9459 122.2904 121.1797 116.5299 120.7153 119.4841 119.7973 120.7495 119.6653 119.5852 120.4198 119.6104 119.9697 120.3622 119.7058 119.9319 107.6042 110.2508 109.8453 110.0229 110.5571 108.5606 107.3041 110.0667 110.0402 110.6132 110.5988 108.2243 120.0566 119.9038 120.0395 119.9279 119.9258 120.1462 120.3229 119.7091 119.968 120.3847 119.7284 119.8869 119.5466 120.2081 120.2452 119.5636 120.2046 120.2317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 14 14 8 8 14 14 8 8 8 9 9 9 10 10 8 8 15 15 20 20 10 10 20 20 10 10 10 15 15 15 15 15 21 21 13 13 21 21 13 13 13 15 15 15 11 11 12 12 28 28 8 8 12 12 28 28 8 8 11 11 28 28 3 3 13 13 3 3 10 10 7 7 18 18 7 7 16 16 7 7 19 19 7 7 17 17 11 11 32 32 12 12 33 33 11 11 34 34 12 12 35 35 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 8 8 8 8 9 9 9 9 14 14 14 14 14 14 8 8 10 10 10 10 10 10 15 15 15 15 20 20 20 20 20 20 13 13 13 13 15 15 15 15 21 21 21 21 21 21 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 4 7 4 7 10 13 10 13 29 30 31 29 30 31 3 7 5 9 4 9 4 9 2 6 2 6 36 37 38 36 37 38 1 9 1 9 2 5 2 5 39 40 41 39 40 41 3 4 3 4 3 4 16 18 16 18 16 18 17 19 17 19 17 19 4 5 4 5 1 6 1 6 22 32 22 32 24 34 24 34 23 33 23 33 25 35 25 35 26 42 26 42 27 43 27 43 26 44 26 44 27 45 27 45 24 46 24 46 25 47 25 47 22 46 22 46 23 47 23 -0.4429 -178.527 178.8575 0.7734 0.2284 -179.5638 -179.088 1.1198 -55.6526 65.3838 -175.5174 123.5226 -115.4409 3.6578 0.4589 178.4586 179.3667 -0.3068 -179.7732 -0.1304 -0.1877 179.455 179.9822 0.0165 0.3938 -179.5718 -175.8132 64.1902 -55.4042 3.772 -116.2246 124.1811 -179.9088 -0.0336 0.2237 -179.9011 -179.8986 0.0675 -0.0283 179.9378 -0.0886 -120.5117 120.3019 -179.9718 59.6051 -59.5814 83.0978 -94.7071 -149.3225 32.8726 -33.3222 148.8729 -151.296 30.3923 81.5965 -96.7153 -34.9148 146.7735 102.6678 -77.0853 -130.221 50.0258 -13.5039 166.743 0.0484 -179.6418 179.8618 0.1716 -0.4578 179.6747 179.7825 -0.085 -178.2774 1.0598 0.0873 179.4246 178.2671 -1.6403 -0.0456 -179.953 -179.8365 0.1204 -0.0772 179.8798 179.8532 -0.0456 0.099 -179.7998 -0.0587 179.9949 -179.3939 0.6597 -0.0034 -179.8844 -179.9604 0.1586 -0.0246 179.9677 179.8825 -0.1253 -0.0408 179.9886 179.8578 -0.1128 -0.0125 -179.8885 179.9339 0.0578 0.0626 -179.8359 179.9433 0.0448 0.0539 179.9299 -179.9383 -0.0623 -0.0408 179.8577 179.9298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.25029999999975 AuxInfo=1/0/N:14,20,21,26,27,22,24,23,25,16,18,17,19,11,12,7,9,8,10,13,15,4,3,5,6,1,2/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.2,26.1,27.1/rA:47O1O1NN2NNCC3C3C3C3C3C3CC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s3;s4s5s9;s7;s7;s1s6s9;s3;s2s5s6;s11;s12;s11;s12;s5;s6;s16;s17;s18;s19;s22s24;s23s25;s7;s14;s14;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.620648 0.000000 3.101443 5.416880 0.000000 4.700008 4.798062 2.289552 0.000000 4.153260 2.300996 3.580035 2.507522 0.000000 2.305116 2.315537 3.760455 4.152591 2.441593 0.000000 5.635502 7.216662 2.538786 2.571342 4.994512 6.049427 0.000000 4.402427 5.740602 1.393982 1.378960 3.567244 4.565422 1.502564 0.000000 2.390063 4.044856 1.405623 2.310644 2.446090 2.387594 3.694988 2.252816 0.000000 3.672416 3.550668 2.252581 1.387221 1.393387 2.779992 3.666050 2.199311 1.422767 0.000000 6.107532 7.956118 3.218933 3.510729 5.800458 6.706219 1.520165 2.495821 4.400467 4.499151 0.000000 6.879041 7.715298 3.810484 2.949579 5.422609 6.936562 1.519493 2.516784 4.726208 4.284591 2.490859 0.000000 1.216795 3.653366 2.586425 3.689417 2.938383 1.437752 5.063978 3.672134 1.443044 2.530170 5.662039 6.155303 0.000000 3.114507 6.538524 1.464042 3.711919 4.932488 4.568352 3.110657 2.573103 2.539079 3.672408 3.453474 4.569468 3.171636 0.000000 3.639288 1.216557 4.203038 3.771718 1.428729 1.428999 6.086265 4.593595 2.828342 2.442135 6.826239 6.696317 2.557166 5.329356 0.000000 6.979558 9.276095 4.242221 4.849276 7.147736 7.876817 2.517264 3.718913 5.547475 5.812160 1.403198 3.294822 6.715620 4.045143 8.120026 0.000000 7.703212 8.647438 4.714030 4.047392 6.404813 7.858207 2.517949 3.574164 5.672473 5.302717 3.537535 1.402929 7.048897 5.288624 7.646301 3.931464 0.000000 6.114335 7.581740 3.543994 3.557561 5.536233 6.489334 2.548864 2.911036 4.420381 4.394587 1.401621 3.345359 5.596924 3.967225 6.524944 2.426075 4.608101 0.000000 7.483277 7.599156 4.524245 3.035576 5.324512 7.181952 2.546694 3.136405 5.178344 4.413556 3.089475 1.401905 6.614489 5.500768 6.702577 4.047379 2.426367 3.408578 0.000000 5.636017 2.798051 4.734739 3.016915 1.482854 3.808460 5.573174 4.340200 3.806040 2.494933 6.395785 5.619587 4.421218 6.166949 2.519970 7.781493 6.564141 6.064890 5.199970 0.000000 2.771596 2.729242 5.071493 5.641977 3.775952 1.489390 7.465717 6.002444 3.771593 4.267832 8.066059 8.405274 2.513927 5.638206 2.466819 9.177790 9.296281 7.813784 8.670501 4.986548 0.000000 7.747975 10.137281 5.265020 5.910814 8.085986 8.721158 3.807511 4.857023 6.497813 6.801342 2.425328 4.522974 7.565482 4.950504 9.003366 1.397283 5.204231 2.797600 5.026489 8.713508 9.958286 0.000000 8.940083 9.390680 5.983171 4.953073 7.178453 8.874819 3.807934 4.760520 6.813090 6.240511 4.700301 2.425308 8.200970 6.659255 8.491475 5.050329 1.397821 5.622845 2.797774 7.072631 10.325547 6.198446 0.000000 6.978994 8.617732 4.720891 4.909839 6.707562 7.493993 3.828354 4.271369 5.568095 5.641065 2.424006 4.560649 6.593888 4.885478 7.599378 2.796409 5.732132 1.397769 4.530721 7.226398 8.719352 2.419611 6.673302 0.000000 8.750800 8.436711 5.834280 4.168351 6.235134 8.282465 3.826253 4.441171 6.407568 5.505844 4.373659 2.423874 7.830670 6.827755 7.653816 5.140837 2.796749 4.692909 1.397386 5.831061 9.766324 6.050597 2.419823 5.677683 0.000000 7.748003 9.844399 5.466577 5.938851 7.897627 8.552053 4.322537 5.081859 6.508241 6.731362 2.802635 5.046686 7.512713 5.316591 8.775047 2.423844 5.985719 2.424565 5.233128 8.474124 9.750931 1.398623 6.927487 1.398191 6.290632 0.000000 9.412720 9.297697 6.461000 5.006438 7.106802 9.068923 4.321258 5.115548 7.134655 6.331245 5.042091 2.802171 8.551344 7.328524 8.498222 5.568532 2.423786 5.660246 2.424348 6.747238 10.543474 6.572666 1.398143 6.652025 1.398531 7.062803 0.000000 5.629814 7.731056 2.703045 3.337680 5.600989 6.355951 1.130001 2.121998 3.995336 4.242721 2.157661 2.152890 5.237809 2.844306 6.567115 2.615705 2.548191 3.408788 3.448585 6.310161 7.699033 3.991778 3.945174 4.549350 4.576425 4.783845 4.776041 0.000000 3.896617 7.259784 2.126955 4.119139 5.575885 5.346646 3.049925 2.886126 3.291511 4.282036 2.890178 4.568604 3.980485 1.106387 6.055715 3.285568 5.367644 3.343213 5.450143 6.728573 6.412782 3.997946 6.743827 4.043268 6.808935 4.331501 7.368111 2.876981 0.000000 3.731325 7.163797 2.127736 4.176809 5.534799 5.221259 3.219753 2.976724 3.226786 4.266809 3.796847 4.562210 3.850152 1.104647 5.965837 4.166628 4.992720 4.617652 5.692695 6.715798 6.257608 5.206181 6.368355 5.571307 6.928579 5.826767 7.219972 2.576571 1.800643 0.000000 2.292308 6.338641 2.126671 4.389614 5.083516 4.165458 4.190874 3.455169 2.651357 4.007967 4.460521 5.635092 2.730449 1.115323 5.176218 5.030513 6.366749 4.781722 6.499186 6.452702 5.003713 5.792928 7.726208 5.576813 7.834626 6.037838 8.376202 3.948574 1.796570 1.789117 0.000000 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7.056792 5.016053 8.723019 7.950645 6.931775 10.903210 11.412085 10.808320 7.697469 0.000000 7.548231 8.460867 5.486580 5.233387 6.662337 7.638785 4.764308 4.977715 6.032837 5.860435 3.446065 5.545106 7.001942 5.908456 7.547882 3.914641 6.895876 2.175935 5.283167 6.958176 8.821649 3.438042 7.838267 1.095865 6.459046 2.178410 7.652110 5.516590 5.174507 6.682186 6.510346 5.011982 7.360891 2.504214 4.386930 7.838414 6.182249 7.338005 8.991030 8.809969 9.720488 4.345989 8.871477 0.000000 9.605074 8.909681 6.710415 4.927554 6.768486 8.921746 4.751049 5.320869 7.204485 6.216786 5.114719 3.443133 8.598341 7.727228 8.181170 5.762553 3.912181 5.333477 2.173906 6.152394 10.381990 6.514856 3.437157 6.138683 1.095865 6.687955 2.179090 5.554935 7.732022 7.764097 8.700006 5.973400 5.010004 5.225922 2.500621 7.062493 5.739722 5.493305 10.908616 10.760971 10.696635 7.221521 4.346126 6.609731 0.000000 8.945769 10.662945 6.708284 6.894937 8.722034 9.533364 5.482953 6.239337 7.627111 7.691421 3.940122 6.214953 8.630485 6.669780 9.632927 3.442153 7.315814 3.445373 6.177189 9.117860 10.715689 2.182193 8.236454 2.181171 7.238795 1.095610 8.204571 5.892995 5.696715 7.204432 7.367845 4.347152 7.636529 4.349063 5.567537 10.081599 8.430973 9.338484 10.708175 10.829358 11.630874 2.514621 9.143263 2.512524 7.497247 0.000000 10.350413 10.050216 7.476938 6.057619 7.939459 9.890301 5.476699 6.202973 8.099321 7.294040 6.250313 3.938442 9.456257 8.296733 9.279048 6.650157 3.441582 6.942011 3.445018 7.473503 11.317551 7.635428 2.180560 7.891886 2.182746 8.210129 1.095807 5.874007 8.456302 7.995347 9.295894 6.434787 4.345378 6.969661 4.346862 8.349301 7.387879 6.580710 11.759714 11.894823 11.482901 8.153117 2.514500 8.576801 2.512785 9.091405 0.000000 0.2774761 0.1238598 0.1043081 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= 297 298 298 298 300 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 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= 20503 NPrTT= 105738 LenC2= 17372 LenP2D= 53622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.10D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 297 297 298 300 300 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1179.69917285299 -1179.42777026624 0.271402586745 -1180.03711475210 -0.609344485853 -1180.12979289424 -0.092678142143 -1180.17300257948 -0.043209685246 -1180.18539660414 -0.012394024661 -1180.18687648044 -0.001479876298 -1180.18697952494 -0.000103044494 -1180.18700706345 -0.000027538513 -1180.18694184687 0.000065216584 -1180.18695267246 -0.000010825595 -1180.18694453785 0.000008134612 -1180.18695465392 -0.000010116065 -1180.18695502006 -0.000000366143 -1180.18695502756 -0.000000007502 -1180.18695502785 -0.000000000289 -1180.18695502798 -0.000000000127 -1180.18695502804 -0.000000000064 -1180.18695503 18 1.175185276039e+03 -7.529388580255e+03 2.783414622366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49945622e+00 4.06804512e-01 3.02995902e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 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 0.013088788 0.063889246 0.045400580 0.053824032 -0.027890337 -0.028103321 0.005390175 -0.002989093 -0.005174108 -0.000266814 0.002525033 0.002214084 -0.006420263 -0.000357069 0.001771349 0.000610645 -0.005394561 -0.004012945 0.004006783 -0.000202060 0.012475131 0.015654188 -0.007010628 -0.003581108 -0.002229298 -0.012406180 -0.008844641 0.001929641 0.016587086 0.011581313 0.003051050 -0.000048327 0.007435086 0.004443527 0.004305441 0.007160296 -0.012081598 -0.052511863 -0.037099453 0.000666802 0.012746814 0.006655601 -0.047298548 0.022075451 0.022859380 -0.002037379 0.000074206 0.002562236 0.000248399 0.000896022 0.001959798 0.004954545 -0.002876535 -0.004772565 0.003292536 0.002647810 -0.006987419 0.001170724 -0.002162235 -0.000204920 0.000716854 0.001245966 0.000810593 -0.008677946 0.004580569 0.005024852 -0.005585150 -0.005745950 0.007486022 0.003051414 0.001958986 -0.009621432 0.000931478 -0.001111125 -0.009189566 -0.004575358 0.008108703 -0.005453605 -0.005326288 -0.008654270 -0.000830121 -0.000182384 -0.001896744 -0.011733038 -0.000110094 -0.002820728 0.000198428 -0.001294308 -0.000953572 -0.000129152 -0.005353502 -0.008173819 -0.003574149 -0.000579757 -0.001929138 0.005424037 0.001028043 0.003184453 0.005528360 0.003482385 -0.001310673 -0.000293138 0.000252610 0.000577042 -0.001478776 -0.001958246 0.005690294 0.003350903 -0.000289109 0.000486760 0.000223379 0.000165667 0.002504501 0.000426491 -0.005690239 -0.004012007 -0.002214019 -0.001051526 -0.001558157 -0.000223119 -0.001184682 -0.000802190 -0.001224370 -0.003394407 0.002547186 0.001889083 -0.002518115 -0.002591542 0.003701882 0.001226360 0.001248798 -0.003956459 -0.000249413 -0.001825128 -0.004413993 -0.002037047 0.003859219 -0.002230749 -0.002795174 -0.004505655 -0.000792719 0.063889246 0.012311746 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1180.20110051534 -1180.20113239437 -0.000031879027 -1180.20113115201 0.000001242360 -1180.20113262310 -0.000001471088 -1180.20113263191 -0.000000008806 -1180.20113264862 -0.000000016717 -1180.20113264917 -0.000000000545 -1180.20113264925 -0.000000000080 -1180.20113264929 -0.000000000045 -1180.20113265 9 1.174467392227e+03 -7.498947756162e+03 2.768508835804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.747235 -18.742829 -14.081697 -14.066131 -14.058611 -14.008312 -10.039640 -10.021502 -9.985760 -9.983413 -9.954086 -9.946205 -9.943940 -9.930877 -9.930282 -9.922911 -9.921744 -9.916478 -9.915625 -9.915587 -9.915062 -9.913140 -9.910043 -9.909167 -9.908153 -9.907116 -9.904503 -0.985285 -0.964040 -0.951742 -0.894259 -0.857856 -0.831877 -0.797604 -0.778743 -0.747733 -0.718451 -0.684372 -0.680460 -0.675668 -0.673178 -0.670287 -0.650124 -0.635676 -0.591343 -0.585389 -0.560102 -0.551458 -0.545118 -0.542616 -0.528833 -0.512719 -0.487629 -0.475038 -0.463293 -0.459242 -0.453486 -0.433629 -0.428057 -0.422549 -0.415583 -0.412304 -0.404689 -0.404301 -0.401557 -0.389083 -0.383955 -0.382380 -0.379238 -0.376567 -0.374680 -0.370706 -0.367307 -0.356784 -0.351665 -0.344659 -0.342275 -0.341304 -0.332142 -0.324599 -0.316105 -0.308357 -0.306298 -0.300173 -0.282216 -0.248352 -0.246978 -0.237591 -0.236339 -0.235619 -0.231767 -0.227072 -0.219432 -0.213601 -0.195633 -0.073809 -0.052125 -0.049927 -0.039062 -0.035039 -0.026885 -0.011923 0.060679 0.063311 0.073741 0.075114 0.077178 0.085816 0.086222 0.090839 0.094558 0.096936 0.103025 0.112325 0.122347 0.124644 0.125675 0.131141 0.132575 0.135917 0.139755 0.143933 0.144741 0.151659 0.155738 0.162853 0.165455 0.170698 0.177026 0.178924 0.181299 0.185815 0.195286 0.196865 0.199987 0.206424 0.210409 0.213164 0.214268 0.221132 0.227113 0.232458 0.240292 0.242889 0.252644 0.254190 0.259013 0.262173 0.268761 0.269696 0.273365 0.280873 0.285843 0.286645 0.289236 0.296091 0.308338 0.313181 0.316077 0.319259 0.325250 0.325627 0.333188 0.335888 0.338823 0.344542 0.350456 0.350997 0.356960 0.359788 0.365315 0.368904 0.375753 0.379631 0.385726 0.387551 0.390678 0.392396 0.397349 0.401083 0.406961 0.410244 0.415914 0.426296 0.428802 0.431423 0.437822 0.445617 0.446850 0.451053 0.460247 0.466127 0.472313 0.478659 0.483421 0.496452 0.498231 0.504135 0.510349 0.528529 0.531209 0.537338 0.551272 0.561202 0.566381 0.592405 0.598315 0.603061 0.615014 0.621027 0.621416 0.629463 0.632771 0.645526 0.649660 0.667639 0.672632 0.691880 0.701919 0.711832 0.718406 0.724043 0.737029 0.741087 0.772382 0.785097 0.793514 0.805403 0.818620 0.829315 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1.04871 0.44132 0.30997 0.32559 1.13251 0.85919 0.97182 0.85940 1.13142 1.13779 1.11377 0.30414 0.38563 0.37192 1.15921 0.83094 0.82835 0.72947 0.97253 1.04911 1.05749 0.07961 0.22929 0.24193 1.15976 0.83023 0.88130 0.78880 0.93174 1.00789 0.98300 -0.04547 0.26335 0.25627 1.15913 0.83108 0.82097 0.71095 0.96187 1.06618 1.07558 0.03268 0.24631 0.26024 1.15926 0.83099 0.82707 0.72008 0.97214 1.04289 1.05003 0.12303 0.24204 0.25222 1.17421 0.81384 0.70928 0.81227 0.85498 0.88837 0.92452 0.09027 0.06099 0.17061 1.17439 0.81392 0.76880 0.35915 0.90462 0.81434 0.82050 -0.18524 0.14056 0.21013 1.17412 0.81404 0.74463 0.31912 0.85339 0.90803 0.89930 -0.06275 0.11255 0.11610 1.17423 0.81400 0.76334 0.30379 0.86330 0.87573 0.87005 -0.04651 0.15671 0.15129 1.17442 0.81384 0.75286 0.42524 0.86283 0.82962 0.87984 -0.05618 0.03811 -0.17966 1.17440 0.81387 0.75314 0.40865 0.79974 0.85059 0.92627 0.12631 -0.09897 -0.28584 1.17447 0.81388 0.78276 0.23341 0.88562 0.81543 0.80639 0.12963 0.11215 0.11407 1.17421 0.81434 0.73319 0.73626 0.99418 0.85319 0.85619 0.21976 0.14522 0.13595 1.17442 0.81435 0.78449 0.16628 0.85454 0.82552 0.82581 0.08118 0.14256 0.13484 1.17438 0.81403 0.75082 0.56224 0.86201 0.84871 0.90384 0.13927 0.13916 0.22768 1.17439 0.81402 0.75111 0.55229 0.80203 0.88697 0.92455 0.21947 0.13501 0.19576 1.17437 0.81401 0.75056 0.56654 0.88471 0.85114 0.88262 0.20796 0.14638 0.09740 1.17438 0.81398 0.75453 0.55187 0.79069 0.89016 0.93209 0.17911 0.08487 0.16607 1.17423 0.81436 0.73574 0.70958 0.98649 0.84464 0.86430 0.18475 0.14783 0.15511 1.17423 0.81434 0.73562 0.70221 0.75579 0.96326 0.97364 0.07382 0.20196 0.20685 1.17442 0.81413 0.75540 0.52934 0.87488 0.84460 0.88402 0.18282 0.14395 0.02455 1.17441 0.81414 0.75481 0.52664 0.79280 0.88237 0.93012 0.20171 0.08607 0.06766 1.17441 0.81412 0.75483 0.53325 0.86098 0.83989 0.90303 0.07630 0.10429 0.17464 1.17441 0.81412 0.75467 0.53082 0.78993 0.88125 0.93407 0.19216 0.06297 0.10793 1.17442 0.81416 0.75525 0.54044 0.86179 0.85383 0.88653 0.10247 0.18553 0.06868 1.17442 0.81416 0.75525 0.53819 0.79573 0.89586 0.91014 0.22050 0.16431 -0.02541 0.51233 0.26501 0.50891 0.23646 0.50998 0.25519 0.50048 0.19715 0.51603 0.25010 0.51707 0.25958 0.51452 0.22660 0.51597 0.23958 0.50342 0.22586 0.50966 0.24804 0.50865 0.23973 0.50405 0.22751 0.50855 0.24146 0.50852 0.24118 0.51582 0.25626 0.51620 0.25834 0.51578 0.25542 0.51611 0.25920 0.51557 0.25294 0.51589 0.25562 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 O O 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 -0.286699 -0.267606 -0.177919 -0.056868 -0.164972 -0.219753 -0.499330 0.178840 0.121460 0.074050 0.459069 0.531839 0.132179 -0.662490 0.196018 -0.422139 -0.455601 -0.375698 -0.337756 -0.617030 -0.601718 -0.228111 -0.230738 -0.235742 -0.242315 -0.243096 -0.243155 0.222657 0.254631 0.234834 0.302365 0.233876 0.223349 0.258882 0.244448 0.270715 0.242310 0.251617 0.268439 0.249986 0.250302 0.227927 0.225462 0.228808 0.224693 0.231494 0.228488 0.00000 -1.74461573e+00 3.17036349e-01 2.96004247e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4344 0.8058 0.7524 4.5694 -171.0883 -152.2814 -147.8115 -1.3563 -1.9903 -4.1780 -14.0279 4.7790 9.2489 -1.3563 -1.9903 -4.1780 -84.3406 -28.1707 -9.7338 -70.5843 33.6597 33.3176 -46.0228 -4.6503 -23.4776 -17.9002 -9673.0960 -3501.2762 -1491.8781 123.7343 162.9608 -13.9959 -59.6602 -86.6452 -43.9451 -2006.3624 -1904.4873 -782.0573 -157.9051 -15.2344 -29.4596 0 -1180.2011326 6.379E-9 2.556E-5 -10.429396,3.5530592,6.8763367,-1.00837,-1.4797423,-3.1062496 C01 [X(C21H20N4O2)] -1.7446157 0.3170363 0.2960042 @ -0.000024002 -0.000000878 0.000002258 -0.000052495 0.000040424 0.000033620 0.000026563 -0.000029301 0.000012794 0.000054124 0.000047621 -0.000029727 0.000046303 0.000025399 0.000010922 -0.000081584 0.000073933 0.000075910 -0.000001713 -0.000006853 0.000013869 -0.000016436 0.000009276 -0.000005100 -0.000052620 0.000041569 -0.000011719 -0.000074069 -0.000058752 0.000031543 0.000001376 0.000005422 -0.000022962 0.000004121 -0.000008494 0.000021378 0.000125534 -0.000033213 -0.000063749 -0.000003132 -0.000027780 0.000005609 0.000055442 -0.000082114 -0.000067393 -0.000006412 -0.000001786 0.000013123 -0.000001147 0.000015452 -0.000005842 -0.000000480 -0.000002707 0.000022045 -0.000006000 -0.000006259 -0.000021465 -0.000014133 0.000011613 -0.000022744 0.000013181 -0.000011335 -0.000013184 -0.000000239 0.000002860 0.000012902 -0.000002576 -0.000011004 -0.000010595 -0.000004101 0.000009431 0.000003288 0.000006406 0.000010028 -0.000010889 -0.000001932 -0.000000263 -0.000000041 -0.000002526 -0.000001445 0.000005622 0.000005301 -0.000001324 -0.000006636 0.000002403 -0.000005386 0.000002370 0.000006607 -0.000000671 0.000003502 0.000000254 0.000000843 0.000006390 -0.000001720 -0.000004290 0.000002989 0.000000039 -0.000006174 -0.000001482 -0.000001811 0.000002397 -0.000002014 0.000000185 0.000002846 0.000003848 -0.000002715 -0.000000496 -0.000003353 -0.000006744 0.000007599 0.000011603 0.000012148 -0.000013959 -0.000005417 0.000004239 -0.000000538 0.000000845 -0.000001651 0.000003752 0.000002791 -0.000001267 0.000002256 0.000000785 -0.000002568 -0.000001770 0.000008020 0.000000361 -0.000006865 -0.000004229 -0.000001164 0.000005653 0.000003700 -0.000001169 0.000002510 -0.000004882 0.000001329 0.000005563 0.000007402 0.000000493 -0.000002789 -0.000005705 340.25029999999975 AuxInfo=1/0/N:14,20,21,26,27,22,24,23,25,16,18,17,19,11,12,7,9,8,10,13,15,4,3,5,6,1,2/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.2,26.1,27.1/rA:47O1O1NN2NNCC3C3C3C3C3C3CC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s3;s4s5s9;s7;s7;s1s6s9;s3;s2s5s6;s11;s12;s11;s12;s5;s6;s16;s17;s18;s19;s22s24;s23s25;s7;s14;s14;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000225248 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H20N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.25029999999975 0 1 AuxInfo=1/0/N:14,20,21,26,27,22,24,23,25,16,18,17,19,11,12,7,9,8,10,13,15,4,3,5,6,1,2/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.2,26.1,27.1/rA:47O1O1NN2NNCC3C3C3C3C3C3CC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s3;s4s5s9;s7;s7;s1s6s9;s3;s2s5s6;s11;s12;s11;s12;s5;s6;s16;s17;s18;s19;s22s24;s23s25;s7;s14;s14;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5061.inp" -scrdir="/scratch/" chk=000225248-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 000225248 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000118 0.000032 0.072448 0.025297 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.008515e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2375.7703664452 310 728 310 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 0 340.25029999999975 AuxInfo=1/0/N:14,20,21,26,27,22,24,23,25,16,18,17,19,11,12,7,9,8,10,13,15,4,3,5,6,1,2/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.2,26.1,27.1/rA:47O1O1NN2NNCC3C3C3C3C3C3CC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s3;s4s5s9;s7;s7;s1s6s9;s3;s2s5s6;s11;s12;s11;s12;s5;s6;s16;s17;s18;s19;s22s24;s23s25;s7;s14;s14;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.716860 0.000000 3.133010 5.461522 0.000000 4.734198 4.813015 2.284800 0.000000 4.201289 2.347347 3.562169 2.473153 0.000000 2.372412 2.344976 3.754862 4.115517 2.415986 0.000000 5.671998 7.239928 2.544177 2.564122 4.959644 6.032597 0.000000 4.432210 5.758813 1.392506 1.365946 3.527517 4.536178 1.512303 0.000000 2.426817 4.094558 1.404983 2.308161 2.439904 2.376905 3.697692 2.245902 0.000000 3.695048 3.589405 2.230474 1.384332 1.387070 2.740402 3.651394 2.174184 1.403913 0.000000 6.255491 7.942354 3.323150 3.446379 5.716595 6.722010 1.543614 2.531579 4.453168 4.460411 0.000000 6.871073 7.741855 3.783697 2.989594 5.410895 6.897357 1.538463 2.527195 4.711716 4.294120 2.566248 0.000000 1.273023 3.697545 2.592824 3.677833 2.929463 1.439813 5.070581 3.665461 1.439220 2.503463 5.741404 6.128671 0.000000 3.167959 6.620309 1.474680 3.711272 4.939892 4.611243 3.098783 2.571688 2.562578 3.666634 3.626873 4.498348 3.220640 0.000000 3.708997 1.264231 4.199087 3.735516 1.414581 1.426110 6.061256 4.561664 2.830769 2.423050 6.782363 6.670576 2.566288 5.364697 0.000000 7.218761 9.317058 4.407427 4.818840 7.108274 7.969413 2.552594 3.790740 5.664946 5.819578 1.417967 3.319937 6.877506 4.305247 8.135153 0.000000 7.456456 8.488587 4.519591 3.984703 6.238597 7.603319 2.552567 3.475486 5.467287 5.156764 3.719219 1.416149 6.802501 5.038178 7.432681 4.149384 0.000000 6.279540 7.495882 3.662232 3.451005 5.387863 6.472702 2.590482 2.945441 4.463303 4.314155 1.416827 3.493713 5.669046 4.190929 6.423195 2.441771 4.827166 0.000000 7.682639 7.817354 4.660939 3.234342 5.502192 7.347904 2.578884 3.278278 5.355335 4.615350 3.089489 1.416150 6.789775 5.583149 6.873552 3.912176 2.440542 3.548183 0.000000 5.676810 2.831046 4.697475 2.960034 1.475544 3.780224 5.504526 4.275524 3.787870 2.485386 6.228996 5.596905 4.404845 6.149375 2.500496 7.639243 6.432913 5.812531 5.341775 0.000000 2.809274 2.723324 5.059380 5.596767 3.744142 1.481255 7.444913 5.967389 3.750017 4.220477 8.092393 8.353003 2.499751 5.680765 2.454760 9.291608 9.010602 7.810494 8.828875 4.955209 0.000000 8.078589 10.171524 5.484408 5.872602 8.036071 8.854025 3.861051 4.950216 6.657622 6.814005 2.459280 4.579479 7.789605 5.314474 9.025292 1.411619 5.468150 2.824672 4.901969 8.529169 10.125579 0.000000 8.693100 9.234881 5.816036 4.931985 7.037180 8.620893 3.861331 4.698420 6.628935 6.127917 4.896877 2.459899 7.959830 6.425955 8.286128 5.255617 1.413673 5.892179 2.825860 6.977019 10.029637 6.464910 0.000000 7.250514 8.533528 4.904655 4.813159 6.562432 7.533958 3.885618 4.336227 5.669297 5.582384 2.456399 4.707076 6.745419 5.221439 7.517669 2.818784 5.999469 1.413609 4.616486 6.939763 8.785021 2.443587 6.993232 0.000000 8.884780 8.618577 5.922522 4.342914 6.389324 8.393129 3.873385 4.549507 6.533024 5.675435 4.431732 2.452945 7.945558 6.858131 7.784928 5.065471 2.816322 4.893291 1.411121 5.981592 9.863662 5.988728 2.443602 5.844095 0.000000 8.096343 9.824351 5.696267 5.874499 7.803691 8.664439 4.387405 5.174225 6.663483 6.717842 2.844512 5.157210 7.735210 5.715187 8.756429 2.448478 6.274070 2.452114 5.203903 8.227736 9.899727 1.414834 7.247023 1.413260 6.337756 0.000000 9.344895 9.297673 6.419536 5.084468 7.107475 8.983640 4.380903 5.140913 7.099149 6.356607 5.188593 2.842639 8.477092 7.224273 8.449515 5.646440 2.446978 5.922416 2.452211 6.775279 10.427122 6.694508 1.412881 6.929673 1.414986 7.277210 0.000000 5.610240 7.786881 2.655038 3.360232 5.599208 6.339461 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0.000000 7.506220 9.829635 4.687808 5.249584 7.600881 8.398180 2.735181 4.119262 6.036133 6.265743 2.178664 3.311648 7.238117 4.416644 8.620326 1.097375 3.766199 3.436206 4.150276 8.163574 9.711606 2.176344 4.856726 3.916125 5.156146 3.441496 5.461714 2.441607 3.779200 4.279150 5.442000 0.000000 7.130133 8.689978 4.363908 4.362806 6.519239 7.564248 2.743446 3.611232 5.406880 5.359598 3.987397 2.179364 6.635972 4.612547 7.581702 4.273070 1.097827 5.233550 3.436505 6.919759 8.902342 5.649608 2.176273 6.407808 3.914142 6.587988 3.439119 2.302922 4.870082 3.985234 5.602114 3.698083 0.000000 5.808223 6.493059 3.355905 2.730958 4.421138 5.661597 2.800108 2.616496 3.843127 3.482847 2.177870 3.621363 5.038391 4.212036 5.474897 3.435975 5.005672 1.095996 3.528871 4.793118 7.015360 3.920665 6.023832 2.178851 4.860053 3.443799 5.966803 3.744443 3.865018 4.934806 4.920139 4.342758 5.473080 0.000000 7.545707 7.485209 4.620946 3.063757 5.206257 7.100684 2.786334 3.266051 5.203529 4.393594 2.876278 2.176969 6.612806 5.619742 6.575716 3.855291 3.433564 2.886915 1.094392 5.000509 8.572168 4.634975 3.920244 3.866012 2.174878 4.643158 3.442262 3.818070 5.499547 5.885387 6.561630 4.369378 4.342480 2.743999 0.000000 6.100502 2.318596 5.594895 4.027143 2.089895 3.936461 6.584099 5.310093 4.528829 3.366690 7.301934 6.677622 4.862190 7.008324 2.518476 8.715882 7.461334 6.831395 6.401974 1.099565 4.848178 9.580672 7.948704 7.904113 6.960058 9.224534 7.719748 7.345331 7.590860 7.556562 7.155395 9.248840 7.925015 5.785017 6.054287 0.000000 6.150213 3.546168 4.895346 2.999312 2.126399 4.396048 5.402414 4.314920 4.148921 2.825108 5.884224 5.488929 4.896672 6.343963 3.202611 7.288076 6.498559 5.272203 5.026425 1.103329 5.596595 8.042535 7.036314 6.272541 5.699656 7.604696 6.682712 6.321112 6.708310 6.962988 6.690518 7.923464 7.095910 4.217039 4.488619 1.804760 0.000000 6.135118 3.627976 4.809241 2.881030 2.120617 4.418267 5.279590 4.197369 4.095912 2.759670 6.187134 5.106954 4.880824 6.266003 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6.525685 4.375283 4.697607 8.804421 8.783089 3.228027 6.367668 2.732206 10.025782 9.324136 8.600049 9.253281 5.116413 1.102216 10.942012 10.249126 9.651691 10.182043 10.775645 10.653243 8.218530 7.213550 6.883981 5.769168 10.382696 9.205753 7.780091 9.077328 4.857268 5.908709 5.691398 1.810242 1.785944 0.000000 8.918793 11.228098 6.388218 6.893297 9.090726 9.839658 4.728212 5.908754 7.619498 7.841715 3.449389 5.351272 8.718574 6.053759 10.065809 2.176162 6.058942 3.920430 5.721958 9.598808 11.086040 1.095767 6.984726 3.438182 6.690192 2.180514 7.269866 4.730237 5.108191 6.211133 6.910321 2.503255 6.157692 5.016425 5.555920 10.656905 9.125700 9.586579 10.972082 11.439992 11.905388 0.000000 9.284825 9.946455 6.539493 5.828963 7.827102 9.297929 4.730307 5.543469 7.356043 6.936960 5.816881 3.449773 8.619142 7.031740 9.012871 6.053859 2.178288 6.896540 3.921664 7.796655 10.658974 7.275484 1.095819 7.991608 3.439199 8.163131 2.179943 4.649416 7.300847 6.446544 8.003872 5.504872 2.502375 7.056792 5.016052 8.723019 7.950645 6.931776 10.903210 11.412085 10.808320 7.697469 0.000000 7.548230 8.460868 5.486579 5.233386 6.662337 7.638785 4.764307 4.977714 6.032837 5.860434 3.446065 5.545106 7.001942 5.908455 7.547882 3.914640 6.895876 2.175935 5.283166 6.958176 8.821649 3.438042 7.838266 1.095865 6.459046 2.178410 7.652111 5.516590 5.174507 6.682185 6.510346 5.011982 7.360891 2.504214 4.386930 7.838413 6.182248 7.338005 8.991029 8.809969 9.720487 4.345989 8.871477 0.000000 9.605074 8.909681 6.710415 4.927554 6.768486 8.921746 4.751048 5.320869 7.204485 6.216786 5.114719 3.443133 8.598341 7.727227 8.181169 5.762553 3.912182 5.333476 2.173905 6.152394 10.381990 6.514857 3.437157 6.138682 1.095865 6.687955 2.179091 5.554935 7.732022 7.764096 8.700006 5.973400 5.010004 5.225922 2.500620 7.062493 5.739722 5.493305 10.908616 10.760971 10.696634 7.221521 4.346127 6.609731 0.000000 8.945770 10.662946 6.708284 6.894937 8.722034 9.533365 5.482953 6.239338 7.627111 7.691421 3.940122 6.214953 8.630486 6.669780 9.632927 3.442153 7.315815 3.445373 6.177190 9.117861 10.715690 2.182194 8.236454 2.181172 7.238796 1.095611 8.204572 5.892996 5.696716 7.204433 7.367846 4.347153 7.636529 4.349063 5.567538 10.081598 8.430973 9.338484 10.708175 10.829358 11.630874 2.514622 9.143263 2.512525 7.497247 0.000000 10.350414 10.050217 7.476938 6.057619 7.939460 9.890301 5.476699 6.202973 8.099321 7.294041 6.250313 3.938442 9.456258 8.296732 9.279048 6.650157 3.441582 6.942011 3.445018 7.473504 11.317551 7.635428 2.180559 7.891886 2.182746 8.210129 1.095807 5.874006 8.456302 7.995347 9.295894 6.434788 4.345378 6.969662 4.346862 8.349301 7.387880 6.580711 11.759714 11.894824 11.482902 8.153116 2.514500 8.576801 2.512786 9.091405 0.000000 C21H20N4O2 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 0 340.25029999999975 AuxInfo=1/0/N:14,20,21,26,27,22,24,23,25,16,18,17,19,11,12,7,9,8,10,13,15,4,3,5,6,1,2/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.2,26.1,27.1/rA:47O1O1NN2NNCC3C3C3C3C3C3CC3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4s7;s3;s4s5s9;s7;s7;s1s6s9;s3;s2s5s6;s11;s12;s11;s12;s5;s6;s16;s17;s18;s19;s22s24;s23s25;s7;s14;s14;s14;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2774761 0.1238598 0.1043081 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= 20503 NPrTT= 105738 LenC2= 17372 LenP2D= 53622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.10D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 297 298 298 300 300 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1179.71564166597 -1179.32049133512 0.395150330849 -1180.04536782577 -0.724876490651 -1180.15380871406 -0.108440888288 -1180.18076077879 -0.026952064734 -1180.19936616695 -0.018605388157 -1180.20093285595 -0.001566689004 -1180.20105378098 -0.000120925033 -1180.20108453819 -0.000030757206 -1180.20109718722 -0.000012649026 -1180.20110543512 -0.000008247900 -1180.20109793591 0.000007499206 -1180.20110831651 -0.000010380596 -1180.20110879598 -0.000000479477 -1180.20110880401 -0.000000008025 -1180.20110880438 -0.000000000371 -1180.20110880438 -0.000000000002 -1180.20110880450 -0.000000000119 -1180.20110880 18 1.174467528316e+03 -7.498947909390e+03 2.768508905825e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 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= 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= 939523312 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= 730000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 5.11D+02 9.94D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.82D+02 2.24D+00. 141 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 4.84D-01 5.98D-02. 141 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 2.73D-04 1.63D-03. 109 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 6.33D-08 1.72D-05. 19 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 7.63D-12 2.57D-07. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 3.10D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 695 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.728 -2.986 250.817 10.721 11.447 223.171 499.407 -15.213 466.259 32.393 65.476 484.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9240.500S 2017-12-10T09:03:58.000+01:00 -18.74724 -18.74283 -14.08169 -14.06613 -14.05861 -14.00831 -10.03964 -10.02150 -9.98576 -9.98341 -9.95409 -9.94620 -9.94394 -9.93088 -9.93028 -9.92291 -9.92174 -9.91648 -9.91562 -9.91559 -9.91506 -9.91314 -9.91004 -9.90917 -9.90815 -9.90712 -9.90450 -0.98528 -0.96404 -0.95174 -0.89426 -0.85785 -0.83188 -0.79760 -0.77874 -0.74773 -0.71845 -0.68437 -0.68046 -0.67567 -0.67318 -0.67029 -0.65012 -0.63567 -0.59134 -0.58539 -0.56010 -0.55146 -0.54512 -0.54262 -0.52883 -0.51272 -0.48763 -0.47504 -0.46329 -0.45924 -0.45348 -0.43363 -0.42806 -0.42255 -0.41558 -0.41230 -0.40469 -0.40430 -0.40156 -0.38908 -0.38396 -0.38238 -0.37924 -0.37657 -0.37468 -0.37071 -0.36731 -0.35678 -0.35166 -0.34466 -0.34227 -0.34130 -0.33214 -0.32460 -0.31611 -0.30836 -0.30630 -0.30017 -0.28221 -0.24835 -0.24698 -0.23759 -0.23634 -0.23562 -0.23177 -0.22707 -0.21943 -0.21360 -0.19563 -0.07381 -0.05213 -0.04993 -0.03906 -0.03504 -0.02688 -0.01193 0.06068 0.06331 0.07374 0.07512 0.07718 0.08582 0.08622 0.09084 0.09456 0.09693 0.10303 0.11233 0.12235 0.12464 0.12568 0.13114 0.13258 0.13592 0.13976 0.14393 0.14474 0.15165 0.15574 0.16285 0.16546 0.17069 0.17702 0.17893 0.18130 0.18581 0.19529 0.19686 0.19998 0.20642 0.21041 0.21315 0.21427 0.22113 0.22712 0.23246 0.24030 0.24289 0.25265 0.25419 0.25902 0.26217 0.26876 0.26971 0.27337 0.28088 0.28584 0.28665 0.28923 0.29609 0.30835 0.31318 0.31609 0.31927 0.32525 0.32563 0.33319 0.33589 0.33883 0.34455 0.35046 0.35100 0.35696 0.35979 0.36532 0.36891 0.37576 0.37963 0.38573 0.38755 0.39068 0.39239 0.39735 0.40109 0.40696 0.41025 0.41592 0.42630 0.42881 0.43142 0.43783 0.44563 0.44685 0.45105 0.46025 0.46612 0.47231 0.47866 0.48342 0.49645 0.49824 0.50414 0.51036 0.52853 0.53122 0.53733 0.55128 0.56122 0.56638 0.59241 0.59833 0.60307 0.61501 0.62102 0.62142 0.62946 0.63277 0.64552 0.64967 0.66762 0.67263 0.69187 0.70192 0.71183 0.71840 0.72405 0.73703 0.74108 0.77238 0.78510 0.79352 0.80541 0.81860 0.82931 0.84479 0.85874 0.86771 0.88130 0.88350 0.89511 0.90031 0.91149 0.91975 0.92454 0.92737 0.94147 0.94362 0.95961 0.97219 0.99811 1.00291 1.01774 1.03117 1.03406 1.04397 1.05891 1.06703 1.07383 1.08738 1.09556 1.09865 1.11690 1.12154 1.13776 1.15261 1.16328 1.17315 1.18079 1.19198 1.20445 1.21484 1.24550 1.27374 1.28239 1.28545 1.30110 1.35855 1.37207 1.41944 1.44439 1.46942 1.50428 1.50660 1.52699 1.58069 1.68085 1.71768 22.27956 22.36837 22.39439 22.41018 22.51668 22.53909 22.54888 22.55499 22.55663 22.56017 22.57050 22.57690 22.60590 22.64510 22.66266 22.68079 22.68913 22.70559 22.71988 22.76938 22.78791 31.47447 31.50162 31.50585 31.59125 41.55337 41.56273 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 O O 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 -0.286689 -0.267612 -0.177887 -0.056901 -0.164986 -0.219775 -0.499212 0.178742 0.121515 0.074125 0.458990 0.531850 0.132152 -0.662514 0.196042 -0.422126 -0.455595 -0.375591 -0.337803 -0.617047 -0.601683 -0.228107 -0.230763 -0.235735 -0.242291 -0.243121 -0.243137 0.222634 0.254628 0.234833 0.302371 0.233868 0.223351 0.258827 0.244446 0.270721 0.242307 0.251613 0.268426 0.249971 0.250292 0.227919 0.225470 0.228803 0.224688 0.231502 0.228484 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 O O 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 -0.286689 -0.267612 -0.177887 -0.056901 -0.164986 -0.219775 -0.276578 0.178742 0.121515 0.074125 0.458990 0.531850 0.132152 0.129319 0.196042 -0.188258 -0.232244 -0.116765 -0.093357 0.147595 0.167007 -0.000187 -0.005293 -0.006931 -0.017604 -0.011619 -0.014653 0.00000 -1.74027185e+00 -3.37283542e-01 -2.99132295e-01 3.04728237e+02 -2.98554856e+00 2.50816505e+02 1.07206345e+01 1.14473985e+01 2.23171498e+02 -11.0279 -7.3259 -4.8102 -0.0006 -0.0004 0.0003 13.9703 16.1091 24.2888 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 12.7239 15.5511 24.1746 33.3564 51.0873 59.7154 83.6324 89.7984 93.4096 111.7113 125.3426 134.7316 147.0075 155.1178 207.8725 213.5697 235.2377 239.7058 243.1377 259.0999 282.0640 299.7112 325.0851 351.9866 386.8017 389.0181 402.5339 402.7238 413.6119 437.4507 472.3247 488.2118 495.7458 563.8601 586.6326 608.2323 615.6697 627.4027 646.1826 657.1266 699.8660 703.4810 705.4663 712.2568 725.7734 744.6655 753.5101 760.7222 773.8170 827.4623 847.2413 852.8969 857.1867 857.8402 920.9300 929.8523 953.7764 961.8420 971.7663 981.8233 990.2790 991.6942 993.4744 999.2140 1024.7313 1027.3657 1029.0169 1053.4123 1079.7738 1086.1796 1125.7085 1128.9392 1129.8545 1131.9182 1171.6936 1173.3158 1179.1209 1189.2276 1191.7422 1195.2234 1197.7385 1207.7700 1227.5644 1247.3270 1256.3136 1279.6984 1300.3288 1327.8136 1335.5356 1363.8201 1382.4189 1385.4780 1395.3908 1413.3939 1426.6027 1431.8077 1440.9075 1442.3375 1458.7733 1473.7938 1474.7337 1477.2226 1479.7410 1480.5930 1482.0389 1484.4455 1492.1432 1504.8549 1571.5509 1592.7513 1595.6860 1608.9939 1613.3571 1613.7737 1646.6498 2983.9663 2992.1916 3006.8808 3012.1383 3085.2714 3096.1970 3103.9440 3110.2016 3114.9957 3116.3588 3124.5727 3126.6114 3136.5597 3138.4458 3139.7413 3139.7710 3146.8582 3154.7800 3164.2408 3166.6985 4.8000 4.2839 4.0059 5.0162 5.0683 5.0129 3.1645 1.5387 1.8385 1.1662 2.3292 3.7634 1.3631 5.1393 4.4851 4.8993 4.8333 5.3807 3.7293 4.5999 4.6181 3.0526 5.9449 3.6157 9.5968 8.0193 2.7950 2.8306 7.4828 6.2789 3.9983 5.4337 4.5024 4.9629 5.6938 6.1779 6.4615 6.8070 5.3942 10.4059 1.9930 6.9715 1.8801 5.4392 5.5905 11.2427 2.0144 2.2445 4.6360 4.2229 1.2570 3.3736 1.7243 2.1816 1.5856 1.4938 3.9509 3.6081 1.3979 1.3886 4.9719 4.1183 1.5387 1.3384 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0.9819 0.9829 0.8760 0.8610 2.0423 0.9400 0.9329 2.4612 1.8693 3.9223 2.3889 1.6723 2.7158 2.8637 6.6913 1.5670 1.3246 3.2954 6.1990 7.6349 2.7385 1.6523 1.5253 3.8488 2.6012 2.6308 2.2778 1.3353 1.6633 1.3539 2.1984 1.7690 2.7138 1.5363 1.4037 3.3359 11.4548 9.1070 9.1317 9.1566 10.2108 14.1932 15.4788 5.6754 5.4557 5.5073 5.5209 6.1798 6.2244 6.2563 6.2007 6.3040 6.2232 6.2491 6.2564 6.3252 6.3974 6.3861 6.3532 6.3942 6.4248 6.4975 6.5002 0.0655 0.0003 0.0013 0.0624 0.2997 0.0258 0.1055 0.1860 0.4215 1.3324 8.1767 3.6567 4.6631 2.2800 5.0147 1.2298 0.5007 1.2081 5.8986 2.3904 0.5151 1.4773 1.2961 11.2021 25.1226 0.6104 0.0909 0.2056 3.0761 11.1796 8.0356 11.2760 11.1343 8.5499 17.7915 1.9391 1.4412 2.3540 19.7444 1.0960 37.1081 17.4748 54.0621 6.1835 11.0179 11.0933 35.7215 40.2432 1.6867 3.0856 0.0538 1.8088 1.1948 0.4029 1.2910 1.2066 20.2892 21.2177 0.2071 0.1458 1.1530 0.8028 0.0774 0.2580 55.7528 9.1886 40.5473 11.5757 0.5039 14.9148 10.1093 1.9535 0.1111 0.2624 0.0551 0.0416 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