Gaussian 09 GINC-KIMIK2065 CBGUSER 000299271 EM64L-G09RevD.01 20-Apr-2018 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 364.2270999999997 0 1 AuxInfo=1/0/N:28,27,17,16,26,23,14,15,24,18,19,22,13,11,12,25,20,21,10,7,6,9,8,4,5,2,3,1/E:(24,25)(26,27)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1,25.1,26.1,27.1/rA:48OO1O1O1O1NN2NNC3C3C3C3C3C3CCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s1;s10;s10;;s11s13;s12s13;s11;s13;s7s12;s1;s6;s8s20;s19;s20;s21;s9s24;s23s25;s22;s22;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s6;s23;s24;s26;s27;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12501.inp" -scrdir="/scratch/" chk=000299271.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299271 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 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 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 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 (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 1 1 2 3 4 5 6 6 6 7 8 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 17 18 19 19 19 20 20 21 22 22 23 23 24 24 25 26 27 27 27 28 28 10 19 8 8 9 9 7 20 40 18 21 25 11 12 14 16 15 18 14 15 17 29 30 31 32 33 34 35 36 37 22 38 39 21 23 24 27 28 26 41 25 42 26 43 44 45 46 47 48 1.3933 1.4627 1.216 1.2349 1.2206 1.22 1.3849 1.38 1.0516 1.3065 1.4543 1.4681 1.4075 1.4146 1.4023 1.4894 1.4001 1.4723 1.402 1.4035 1.4935 1.0902 1.0915 1.1031 1.0978 1.1002 1.1006 1.0997 1.098 1.1095 1.5111 1.1018 1.1082 1.436 1.4358 1.413 1.492 1.3347 1.3687 1.0962 1.3866 1.106 1.4267 1.0986 1.0996 1.1039 1.0969 1.0782 1.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 20 6 2 2 3 4 4 5 1 1 11 10 10 14 10 10 15 14 14 15 11 11 13 12 12 13 11 11 11 31 31 32 13 13 13 34 34 35 7 7 12 1 1 1 22 22 38 6 6 21 8 8 20 19 19 27 20 20 26 21 21 25 9 9 24 23 23 25 22 22 22 44 44 45 22 22 47 1 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 19 20 40 40 18 3 21 21 5 25 25 11 12 12 14 16 16 15 18 18 15 17 17 13 29 29 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 12 37 37 22 38 39 38 39 39 21 23 23 20 24 24 27 28 28 26 41 41 25 42 42 24 26 26 25 43 43 44 45 46 45 46 46 47 48 48 115.4364 118.5796 121.667 119.7529 117.7646 123.359 118.6714 117.9695 124.9544 117.4629 117.5827 122.3794 115.8487 121.5742 118.1166 121.3733 120.5065 118.8297 118.29 122.8707 119.7932 120.6071 119.5972 121.2471 119.1522 119.5991 120.427 119.5524 120.0206 111.4177 112.515 111.5039 107.0329 106.7598 107.2964 111.0722 111.5934 112.8888 107.1255 106.9412 106.8987 119.6426 126.2373 114.1202 108.7482 110.8256 103.0055 113.3213 110.8351 109.6183 120.1536 121.6398 118.2066 123.3939 116.8997 119.7064 115.5658 120.7978 123.5984 121.2306 118.2692 120.5001 120.3441 119.2724 120.3835 120.2962 119.1457 120.558 119.954 121.5309 118.5151 110.9612 111.2304 112.7197 106.7583 107.3224 107.5644 124.2983 123.183 112.5173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 10 10 10 20 40 7 7 40 40 6 6 2 2 3 3 4 4 5 5 1 1 12 12 1 1 11 11 10 10 16 16 10 10 10 14 14 14 10 10 18 18 10 10 15 15 15 15 17 17 14 14 17 17 14 14 14 15 15 15 1 1 38 38 39 39 6 6 23 23 6 6 21 21 8 8 20 20 19 19 19 28 28 28 19 19 27 27 20 20 41 41 21 21 42 42 9 9 24 24 1 1 1 1 1 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 10 10 19 19 19 7 7 20 20 20 20 18 18 21 21 21 21 25 25 25 25 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 15 15 15 15 18 18 18 18 14 14 14 14 15 15 15 15 17 17 17 17 17 17 22 22 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 27 27 27 27 27 27 28 28 28 28 26 26 26 26 25 25 25 25 26 26 26 26 11 12 22 38 39 18 18 21 23 21 23 12 37 20 24 20 24 24 26 24 26 14 16 14 16 15 18 15 18 13 29 13 29 31 32 33 31 32 33 13 30 13 30 7 37 7 37 11 29 11 29 12 30 12 30 34 35 36 34 35 36 27 28 27 28 27 28 8 24 8 24 26 41 26 41 25 42 25 42 44 45 46 44 45 46 47 48 47 48 25 43 25 43 9 26 9 26 23 43 23 43 -71.3147 113.7244 120.6042 -4.5936 -121.7572 -179.6038 0.6449 179.8543 -0.1006 -0.3895 179.6556 -179.9965 0.0094 179.909 -0.1575 -0.166 179.7675 179.9919 -0.0289 -0.0199 179.9593 -175.8258 3.4951 -1.1496 178.1714 175.576 -3.3338 0.571 -178.3388 0.7144 -179.7545 -178.6127 0.9184 -34.1587 -154.3711 85.0156 145.1462 24.9338 -95.6795 0.4654 -179.5598 179.3224 -0.7028 -171.0148 8.9801 10.1224 -169.8828 0.2883 -179.2408 179.7132 0.1842 -0.8907 179.1345 179.6785 -0.2962 -112.8056 127.7296 7.3027 66.6205 -52.8444 -173.2713 37.2011 -144.9616 160.9239 -21.2387 -75.3467 102.4907 -0.2196 179.8487 179.7368 -0.195 -179.8896 0.1101 0.1546 -179.8456 -179.8187 0.1549 0.1174 -179.909 80.6485 -38.0417 -158.9488 -97.1212 144.1886 23.2815 1.9731 -177.5654 179.6308 0.0923 -0.0334 179.9663 179.9669 -0.0335 179.9859 0.007 0.0126 -179.9663 179.9706 -0.029 -0.0502 179.9501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 288 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 48 48 48 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= 21736 NPrTT= 112276 LenC2= 16269 LenP2D= 49311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.09D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00329 0.00377 0.00792 0.00836 0.00866 0.01072 0.01110 0.01336 0.01503 0.01531 0.01540 0.01568 0.01627 0.01708 0.01726 0.01776 0.01851 0.01876 0.01929 0.01965 0.02020 0.02036 0.02058 0.02062 0.02069 0.02084 0.02122 0.02231 0.02485 0.02715 0.02928 0.03065 0.03913 0.04701 0.06928 0.07113 0.07172 0.07201 0.07253 0.07289 0.07334 0.07424 0.09515 0.09757 0.11348 0.13887 0.14990 0.15658 0.15872 0.15957 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16012 0.16017 0.16028 0.16040 0.16078 0.16137 0.20256 0.22037 0.22412 0.22619 0.22957 0.23404 0.23482 0.23726 0.24544 0.24758 0.24917 0.24953 0.24981 0.24999 0.25004 0.25013 0.25036 0.25102 0.25113 0.25267 0.26760 0.27509 0.30408 0.31475 0.32715 0.32903 0.33009 0.33126 0.33180 0.33269 0.33330 0.33441 0.33522 0.33623 0.33667 0.33716 0.33829 0.33875 0.33909 0.33995 0.34110 0.34197 0.34625 0.34740 0.34791 0.35548 0.36033 0.36357 0.36417 0.37010 0.38146 0.38921 0.39691 0.40599 0.41142 0.42300 0.42901 0.44754 0.45072 0.45865 0.46127 0.46669 0.48754 0.49461 0.49938 0.50611 0.58411 0.63395 0.68959 0.86304 0.90554 0.95194 0.96904 RFO step: Lambda=-1.64114938D-08. 1 2 0.00072003 0.00000034 0.00000017 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 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 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 2.68129 2.83375 2.43225 2.48956 2.44727 2.44305 2.62271 2.59937 1.97112 2.50090 2.76129 2.78313 2.68069 2.70250 2.67755 2.86665 2.68669 2.76071 2.68407 2.66459 2.87074 2.07399 2.06997 2.08429 2.08545 2.09318 2.09078 2.08878 2.08483 2.08683 2.85946 2.09048 2.10123 2.73375 2.71172 2.66849 2.86308 2.56760 2.62841 2.06220 2.64364 2.06535 2.69250 2.06552 2.09473 2.08916 2.08344 2.07243 2.07066 2.00407 2.10203 2.16445 2.01671 2.01213 2.12982 2.08636 2.06701 2.16635 2.05217 2.06466 2.09834 2.06974 2.11327 2.05684 2.11428 2.11192 2.07727 2.07394 2.13192 2.06453 2.10979 2.10868 2.13972 2.06692 2.07649 2.11456 2.06361 2.10498 1.93529 1.93399 1.94745 1.89619 1.87958 1.86885 1.94060 1.94338 1.94761 1.86872 1.87790 1.88211 2.11971 2.13535 2.02797 1.88789 1.91482 1.87713 1.94548 1.94004 1.89720 2.12546 2.10538 2.05235 2.13359 2.03720 2.11240 2.03096 2.09781 2.15412 2.11679 2.04658 2.11982 2.07930 2.09347 2.11042 2.08034 2.08407 2.11878 2.08676 2.12074 2.07568 1.94072 1.92356 1.94798 1.86946 1.88625 1.89335 2.12720 2.11996 2.03601 -1.43251 1.77335 -3.13682 1.02082 -1.03989 3.13241 -0.00993 3.13593 -0.00713 -0.00498 3.13515 -3.13430 -0.01213 -3.13827 0.00233 0.00235 -3.14023 -3.13922 0.00148 0.00241 -3.14008 -3.09221 0.03123 -0.01652 3.10692 3.09590 -0.03381 0.01915 -3.11056 0.00109 3.13155 -3.12238 0.00809 -0.46185 -2.56904 1.63337 2.66102 0.55382 -1.52695 -0.00616 -3.13868 3.12313 -0.00939 -3.10422 0.05567 0.04965 -3.07365 0.01139 -3.11902 3.13274 0.00233 -0.00867 3.12364 -3.13004 0.00227 -1.95525 2.24562 0.14155 1.16559 -0.91673 -3.02079 0.95151 -2.21528 3.05807 -0.10872 -1.10555 2.01084 -0.00566 3.13697 3.13736 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-0.00003 -0.00001 0.00001 0.00003 0.00003 -0.00004 -0.00003 0.00002 0.00001 -0.00020 -0.00015 0.00063 0.00061 0.00054 -0.00002 -0.00007 -0.00005 -0.00004 -0.00001 0.00001 0.00018 -0.00007 0.00014 0.00012 0.00011 0.00009 0.00003 0.00003 0.00000 -0.00001 0.00010 0.00012 0.00004 0.00006 -0.00007 -0.00002 -0.00001 0.00004 -0.00004 -0.00003 -0.00007 -0.00006 -0.00080 -0.00085 -0.00086 -0.00078 -0.00082 -0.00084 -0.00002 0.00000 -0.00007 -0.00005 0.00002 0.00026 0.00008 0.00031 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00004 0.00002 0.00029 0.00028 0.00027 0.00026 0.00026 0.00025 0.00073 0.00093 0.00068 0.00088 0.00088 0.00107 -0.00003 -0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00003 0.00003 0.00002 0.00002 0.00000 0.00000 0.00006 0.00004 0.00009 -0.00014 -0.00016 -0.00011 -0.00021 -0.00025 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 2.68128 2.83396 2.43220 2.48962 2.44724 2.44302 2.62270 2.59937 1.97113 2.50090 2.76132 2.78321 2.68070 2.70250 2.67752 2.86664 2.68670 2.76071 2.68408 2.66457 2.87074 2.07398 2.06997 2.08429 2.08544 2.09318 2.09077 2.08877 2.08483 2.08684 2.85938 2.09047 2.10121 2.73372 2.71173 2.66851 2.86309 2.56759 2.62842 2.06220 2.64363 2.06535 2.69246 2.06552 2.09472 2.08916 2.08342 2.07241 2.07065 2.00393 2.10199 2.16446 2.01673 2.01209 2.12982 2.08636 2.06700 2.16636 2.05217 2.06465 2.09830 2.06979 2.11326 2.05686 2.11421 2.11197 2.07726 2.07394 2.13192 2.06455 2.10977 2.10869 2.13971 2.06694 2.07649 2.11456 2.06361 2.10499 1.93526 1.93402 1.94742 1.89623 1.87957 1.86886 1.94059 1.94338 1.94762 1.86872 1.87790 1.88211 2.11968 2.13537 2.02798 1.88781 1.91479 1.87705 1.94556 1.94004 1.89731 2.12546 2.10539 2.05233 2.13357 2.03717 2.11245 2.03091 2.09783 2.15415 2.11678 2.04659 2.11982 2.07922 2.09352 2.11044 2.08030 2.08405 2.11883 2.08675 2.12073 2.07570 1.94069 1.92355 1.94799 1.86950 1.88628 1.89331 2.12717 2.11998 2.03602 -1.43272 1.77321 -3.13619 1.02143 -1.03935 3.13238 -0.01000 3.13588 -0.00717 -0.00499 3.13516 -3.13412 -0.01220 -3.13813 0.00245 0.00247 -3.14014 -3.13919 0.00151 0.00240 -3.14009 -3.09211 0.03135 -0.01648 3.10699 3.09583 -0.03383 0.01914 -3.11052 0.00104 3.13152 -3.12244 0.00803 -0.46265 -2.56989 1.63251 2.66024 0.55300 -1.52779 -0.00618 -3.13869 3.12306 -0.00945 -3.10420 0.05592 0.04973 -3.07334 0.01140 -3.11902 3.13273 0.00231 -0.00865 3.12364 -3.12999 0.00230 -1.95496 2.24590 0.14182 1.16585 -0.91647 -3.02054 0.95224 -2.21435 3.05875 -0.10784 -1.10468 2.01192 -0.00568 3.13696 3.13732 -0.00322 -3.13751 0.00267 0.00269 -3.14032 -3.13911 0.00213 0.00148 -3.14046 1.00505 -1.06536 3.11285 -2.11065 2.10212 -0.00286 0.04692 -3.08943 -3.12151 0.02532 -0.00044 3.14080 -3.14056 0.00068 3.14157 0.00089 0.00033 -3.14034 3.14108 -0.00017 -0.00143 3.14051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.004253 0.000720 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.741208e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 5 6 6 6 7 8 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 17 18 19 19 19 20 20 21 22 22 23 23 24 24 25 26 27 27 27 28 28 10 19 8 8 9 9 7 20 40 18 21 25 11 12 14 16 15 18 14 15 17 29 30 31 32 33 34 35 36 37 22 38 39 21 23 24 27 28 26 41 25 42 26 43 44 45 46 47 48 1.4189 1.4996 1.2871 1.3174 1.295 1.2928 1.3879 1.3755 1.0431 1.3234 1.4612 1.4728 1.4186 1.4301 1.4169 1.517 1.4217 1.4609 1.4203 1.41 1.5191 1.0975 1.0954 1.103 1.1036 1.1077 1.1064 1.1053 1.1032 1.1043 1.5132 1.1062 1.1119 1.4466 1.435 1.4121 1.5151 1.3587 1.3909 1.0913 1.399 1.0929 1.4248 1.093 1.1085 1.1055 1.1025 1.0967 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 20 6 2 2 3 4 4 5 1 1 11 10 10 14 10 10 15 14 14 15 11 11 13 12 12 13 11 11 11 31 31 32 13 13 13 34 34 35 7 7 12 1 1 1 22 22 38 6 6 21 8 8 20 19 19 27 20 20 26 21 21 25 9 9 24 23 23 25 22 22 22 44 44 45 22 22 47 1 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 19 20 40 40 18 3 21 21 5 25 25 11 12 12 14 16 16 15 18 18 15 17 17 13 29 29 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 12 37 37 22 38 39 38 39 39 21 23 23 20 24 24 27 28 28 26 41 41 25 42 42 24 26 26 25 43 43 44 45 46 45 46 46 47 48 48 114.8248 120.4373 124.0138 115.5489 115.2866 122.0298 119.5394 118.4307 124.1227 117.5809 118.2964 120.2263 118.5874 121.0815 117.8481 121.1395 121.0041 119.0185 118.8278 122.15 118.2891 120.882 120.8186 122.5969 118.4257 118.9744 121.1552 118.236 120.6067 110.8842 110.8094 111.5809 108.6435 107.6922 107.0769 111.188 111.3475 111.5901 107.0695 107.596 107.8368 121.4506 122.3468 116.194 108.1681 109.7114 107.5518 111.4677 111.1562 108.7018 121.7799 120.6293 117.5907 122.2456 116.7228 121.0316 116.3653 120.1958 123.422 121.2831 117.2602 121.4567 119.1349 119.9472 120.9179 119.1947 119.4082 121.397 119.5624 121.5097 118.9278 111.1949 110.2118 111.6112 107.1124 108.0741 108.4812 121.8798 121.4647 116.6549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 10 10 10 20 40 7 7 40 40 6 6 2 2 3 3 4 4 5 5 1 1 12 12 1 1 11 11 10 10 16 16 10 10 10 14 14 14 10 10 18 18 10 10 15 15 15 15 17 17 14 14 17 17 14 14 14 15 15 15 1 1 38 38 39 39 6 6 23 23 6 6 21 21 8 8 20 20 19 19 19 28 28 28 19 19 27 27 20 20 41 41 21 21 42 42 9 9 24 1 1 1 1 1 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 10 10 19 19 19 7 7 20 20 20 20 18 18 21 21 21 21 25 25 25 25 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 15 15 15 15 18 18 18 18 14 14 14 14 15 15 15 15 17 17 17 17 17 17 22 22 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 27 27 27 27 27 27 28 28 28 28 26 26 26 26 25 25 25 25 26 26 26 11 12 22 38 39 18 18 21 23 21 23 12 37 20 24 20 24 24 26 24 26 14 16 14 16 15 18 15 18 13 29 13 29 31 32 33 31 32 33 13 30 13 30 7 37 7 37 11 29 11 29 12 30 12 30 34 35 36 34 35 36 27 28 27 28 27 28 8 24 8 24 26 41 26 41 25 42 25 42 44 45 46 44 45 46 47 48 47 48 25 43 25 43 9 26 9 26 23 43 23 -82.077 101.6056 -179.7263 58.4889 -59.5812 179.4737 -0.5692 179.6754 -0.4085 -0.2852 179.6309 -179.582 -0.6952 -179.8097 0.1335 0.1347 -179.9221 -179.8639 0.0848 0.1378 -179.9135 -177.1705 1.7894 -0.9463 178.0136 177.3818 -1.9371 1.0972 -178.2217 0.0623 179.4248 -178.8991 0.4634 -26.462 -147.1953 93.5851 152.4651 31.7318 -87.4878 -0.3531 -179.8334 178.9422 -0.5381 -177.8587 3.1894 2.8448 -176.1071 0.6524 -178.7067 179.4928 0.1336 -0.4967 178.9714 -179.3378 0.1302 -112.0276 128.6643 8.1102 66.7834 -52.5247 -173.0788 54.5174 -126.9261 175.2144 -6.2292 -63.3436 115.2129 -0.3241 179.7352 179.7574 -0.1833 -179.7671 0.1518 0.1524 -179.9287 -179.8588 0.1207 0.0851 -179.9354 57.5816 -61.0429 178.3476 -120.9235 120.452 -0.1576 2.7004 -176.9975 -178.8493 1.4529 -0.0245 179.9553 -179.94 0.0397 179.9976 0.05 0.0183 -179.9294 179.9713 -0.009 -0.0811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 364.2270999999997 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12.317647 11.746720 6.141615 6.316265 6.775851 11.395415 5.338109 6.360740 5.933891 8.140460 7.684709 7.353820 6.329893 9.648813 5.355025 3.520108 7.349010 7.638402 2.177475 8.578418 9.012779 9.986141 9.802271 1.102507 2.671744 8.523205 7.956844 5.517396 7.281441 6.481594 10.074328 10.022187 10.206552 4.279321 4.344828 3.876926 5.302361 8.627203 9.408597 10.741862 1.789571 1.791780 0.000000 3.849779 10.491564 8.316798 14.243466 14.148861 7.992339 7.545551 9.560116 13.551046 4.878527 5.130568 6.052046 7.395075 6.455119 7.204453 4.426496 8.819810 6.315297 2.725608 9.320938 10.037779 2.150056 10.207378 11.422113 12.099182 11.550535 3.536571 1.096680 6.928094 8.118216 3.839514 5.316695 3.997315 9.534508 9.240298 9.002134 5.638004 2.370728 3.462980 7.519786 9.890364 12.038737 12.288995 4.199449 4.174221 3.766547 0.000000 4.445385 9.761286 7.694765 14.227167 13.843507 7.948475 7.803992 8.988844 13.396404 5.753110 6.326786 6.758252 8.512905 7.716498 8.076887 5.789463 10.005789 6.652236 3.502949 9.236423 9.714713 2.144993 10.320250 11.101808 11.961875 11.614810 2.784918 1.095745 8.324115 8.887547 4.991979 6.683512 5.602278 10.608393 10.425788 10.327215 5.743651 3.703425 4.137148 7.267222 10.186260 11.578117 12.468237 3.555624 3.553887 2.464449 1.865891 0.000000 0.2580515 0.0737967 0.0580283 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= 296 297 297 297 297 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 21736 NPrTT= 112276 LenC2= 16432 LenP2D= 49561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.28D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 299 299 300 300 301 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1328.53598975136 -1328.16588960437 0.370100146994 -1324.84251737262 3.323372231742 -1328.98991539648 -4.147398023860 -1329.16906578634 -0.179150389859 -1329.12241560561 0.046650180730 -1329.19827712865 -0.075861523039 -1329.23356068616 -0.035283557507 -1329.23387869692 -0.000318010765 -1329.23427452186 -0.000395824937 -1329.23445581029 -0.000181288430 -1329.23446740868 -0.000011598394 -1329.23444107647 0.000026332217 -1329.23446087639 -0.000019799926 -1329.23444642483 0.000014451558 -1329.23446154260 -0.000015117769 -1329.23446269580 -0.000001153197 -1329.23446270846 -0.000000012662 -1329.23446271063 -0.000000002172 -1329.23446271096 -0.000000000322 -1329.23446271098 -0.000000000021 -1329.23446271102 -0.000000000040 -1329.23446271 22 1.324841938842e+03 -7.954802519161e+03 2.874578026990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 402653184 MDV= 402442859 LenX= 402442859 LenY= 402340018 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. -3.83653612e+00 -4.41915780e-01 -2.50387464e-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 48 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000260836 -0.001321609 0.007501934 0.084826678 0.051635184 0.003033262 -0.086722803 0.039261326 0.011954151 0.004149858 -0.097400047 -0.016484878 0.076378665 0.062402283 0.005376018 -0.011012674 0.001468074 0.001690559 0.010242054 -0.006187493 -0.001323842 0.001572744 -0.070378267 -0.011527814 -0.063873439 0.030396053 0.009253773 0.004496168 -0.006996139 0.006167524 -0.000915110 0.000818798 0.000129568 0.010457319 0.008915787 0.002025669 0.004946626 -0.004858144 -0.001528981 -0.000838855 0.000190008 -0.000737549 0.002180791 -0.008199886 -0.001201835 -0.011281680 0.008887278 0.003732787 0.000656813 -0.013026012 0.000224944 -0.016664279 0.001294853 0.000926032 0.003121718 0.012941267 -0.001723051 -0.004645751 0.011077047 0.002081043 0.008553049 -0.022564896 -0.004226331 0.010925236 -0.002520516 0.000375439 -0.022568370 0.004763229 0.002331630 0.010027861 0.015772990 0.001971338 -0.018198172 -0.004668669 0.000447734 0.021401905 -0.010210586 -0.003120886 0.000530528 0.003259715 0.014264426 -0.016220294 0.004086707 -0.011555926 -0.003513842 -0.002212173 0.000289883 0.002538003 0.000012430 0.000053768 -0.000236470 0.000085539 -0.001037007 -0.001145881 -0.004714997 0.000524856 -0.002374857 0.001840668 -0.002583024 0.002138389 -0.002193900 0.003059111 0.003095123 -0.001269355 -0.002279085 -0.004023455 -0.000328258 -0.000317781 0.006102530 -0.001847463 -0.001218394 -0.001207282 0.000588803 -0.002271956 -0.001843426 0.002660743 -0.005659760 0.008084595 -0.010887631 -0.002718340 0.001232336 0.004335707 0.000615016 -0.006371180 -0.004754586 -0.000407630 -0.000674397 0.003323807 0.000611355 0.003876437 0.004523073 0.000446588 0.000321047 0.000146873 -0.001145763 -0.004708947 0.002077234 -0.001113553 0.004453045 -0.007940564 -0.011805334 -0.007529191 0.007715715 0.006900309 0.097400047 0.019482415 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1329.27485372615 -1329.27486076844 -0.000007042299 -1329.27486050650 0.000000261944 -1329.27486078796 -0.000000281463 -1329.27486081358 -0.000000025614 -1329.27486081820 -0.000000004623 -1329.27486081946 -0.000000001255 -1329.27486081965 -0.000000000193 -1329.27486081969 -0.000000000043 -1329.27486081973 -0.000000000041 -1329.27486082 10 1.323179960751e+03 -7.919559421511e+03 2.858009697979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 402653184 MDV= 402442859 LenX= 402442859 LenY= 402340018 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 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-9.977429 -9.969900 -9.968794 -9.960758 -9.955842 -9.946840 -9.941071 -9.936435 -9.934405 -9.932580 -9.923846 -9.921639 -9.907097 -9.906538 -9.906513 -9.900643 -1.119658 -1.108447 -0.977538 -0.968711 -0.961460 -0.953148 -0.856061 -0.818261 -0.798751 -0.773823 -0.751847 -0.740270 -0.724752 -0.716844 -0.673503 -0.656175 -0.650218 -0.640266 -0.633711 -0.627457 -0.611432 -0.585219 -0.564039 -0.546436 -0.533724 -0.520231 -0.499973 -0.495663 -0.494685 -0.483278 -0.483070 -0.480128 -0.474298 -0.469299 -0.452974 -0.446293 -0.434037 -0.429361 -0.425215 -0.424715 -0.420762 -0.418793 -0.411347 -0.401315 -0.395643 -0.384637 -0.382570 -0.375682 -0.370634 -0.367233 -0.361914 -0.360737 -0.355202 -0.350127 -0.338501 -0.330736 -0.326291 -0.323764 -0.304615 -0.295388 -0.284904 -0.283307 -0.278784 -0.266476 -0.265719 -0.257593 -0.253660 -0.249993 -0.241284 -0.239991 -0.238627 -0.224655 -0.210910 -0.152292 -0.139382 -0.103141 -0.066584 -0.054290 -0.044681 -0.041787 -0.016719 0.029667 0.037621 0.048413 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302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13234 0.85939 0.93914 0.92494 1.34892 0.98511 1.08957 0.45858 0.22142 0.34308 1.13276 0.85881 0.99247 0.93353 1.07775 1.15339 1.05445 0.28632 0.33222 0.36702 1.13272 0.85891 0.98156 0.94234 0.89545 1.31588 1.08778 0.19211 0.44888 0.41363 1.13276 0.85883 0.99107 0.92905 1.35373 0.89030 1.04132 0.44494 0.19882 0.37228 1.13276 0.85882 0.99152 0.92981 1.13584 1.09995 1.04935 0.32700 0.30920 0.37295 1.15918 0.83097 0.83267 0.76318 0.94724 1.00297 1.13711 0.10449 0.20481 0.42927 1.15986 0.83010 0.89613 0.78743 0.91090 1.07255 0.88872 -0.02046 0.20522 0.28154 1.15964 0.83050 0.89046 0.65253 0.93794 0.99591 0.97791 0.05429 0.16575 0.31076 1.15965 0.83048 0.89316 0.64576 0.99752 0.94740 0.96729 0.16651 0.06651 0.31029 1.17442 0.81376 0.76203 0.39764 0.94742 0.76459 0.82027 0.06555 0.01323 0.20186 1.17439 0.81391 0.75510 0.39897 0.90210 0.91577 0.76619 -0.12306 -0.16185 0.21812 1.17432 0.81385 0.75320 0.43023 0.90142 0.92075 0.79939 -0.16140 -0.18881 0.22814 1.17441 0.81400 0.75714 0.38432 0.91715 0.90444 0.75464 -0.27044 -0.13360 0.20396 1.17440 0.81394 0.75163 0.57950 0.92802 0.91783 0.76209 0.21244 0.19018 0.24843 1.17435 0.81391 0.74733 0.60739 0.94936 0.90642 0.76428 0.18456 0.14646 0.23101 1.17417 0.81433 0.72107 0.74013 0.87149 0.94065 0.92530 0.16309 0.25091 0.22218 1.17418 0.81432 0.72272 0.73526 0.93780 0.86913 0.92743 0.25372 0.15088 0.22859 1.17437 0.81397 0.76549 0.56243 0.87942 0.95744 0.75824 0.03532 0.23329 0.21990 1.17445 0.81403 0.74387 0.70651 0.95811 0.85490 0.76679 0.22294 0.08893 0.10127 1.17438 0.81399 0.77077 0.31327 0.84856 0.94111 0.78639 -0.05145 -0.07908 0.17128 1.17427 0.81398 0.75531 0.36785 0.93535 0.77461 0.89195 -0.13764 -0.07273 0.23515 1.17449 0.81411 0.76522 0.32591 0.89545 0.87258 0.77910 -0.09726 -0.17442 0.10316 1.17432 0.81409 0.75116 0.55477 0.94955 0.90286 0.78200 0.05679 0.07246 0.23313 1.17436 0.81397 0.75580 0.61321 0.94163 0.95090 0.72882 0.16750 0.16640 0.18628 1.17433 0.81401 0.76363 0.36203 0.79181 0.93653 0.86416 -0.09279 -0.28155 0.22123 1.17441 0.81400 0.75769 0.57611 0.91930 0.95905 0.72799 0.09422 0.13825 0.20775 1.17420 0.81433 0.72393 0.73647 0.88869 0.92467 0.91741 0.18358 0.22804 0.20802 1.17444 0.81421 0.75113 0.62061 0.89751 0.92956 0.78853 0.18258 0.27094 0.29115 0.51576 0.24141 0.51282 0.22106 0.50626 0.23187 0.50969 0.25772 0.50753 0.26437 0.50705 0.25538 0.50807 0.25950 0.51123 0.26264 0.50935 0.23237 0.51622 0.25556 0.51205 0.27311 0.46265 0.18686 0.50734 0.20013 0.49624 0.16791 0.50513 0.20262 0.50708 0.27799 0.50511 0.24301 0.50984 0.25707 0.51340 0.26321 0.51270 0.25790 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 O O O 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 H H H H H H H H H H H H H H H H H H H H -0.302495 -0.188726 -0.269253 -0.213100 -0.207196 -0.411882 -0.012015 0.024306 0.015436 0.039236 0.340362 0.328904 0.493990 -0.578466 -0.525073 -0.823307 -0.814039 -0.399869 -0.431788 0.310762 0.261893 0.541654 -0.291131 -0.498870 0.446608 -0.368763 -0.799315 -0.720640 0.242832 0.266120 0.261865 0.232595 0.228092 0.237572 0.232428 0.226127 0.258288 0.228216 0.214840 0.350492 0.292526 0.335846 0.292246 0.214924 0.251880 0.233084 0.223397 0.229403 0.00000 -3.99124544e+00 -1.04878517e+00 -5.00569451e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.1447 -2.6657 -1.2723 10.5660 -201.0585 -163.4253 -165.8430 1.9255 6.7899 -2.9925 -24.2829 13.3503 10.9326 1.9255 6.7899 -2.9925 -573.9476 -83.7372 7.2250 -104.2554 18.7946 -10.0778 34.0757 0.7549 -4.4750 -5.0313 -20178.2275 -5015.6302 -309.4642 653.1360 276.7818 -67.2925 -42.1332 -34.9271 -30.8768 -3828.7343 -2920.6796 -946.6826 -136.2776 -29.8471 17.1148 0 -1329.2748608 3.732E-9 1.022E-5 -18.0537471,9.92564,8.1281071,1.4315537,5.0481501,-2.2248548 C01 [X(C19H20N4O5)] -3.9912454 -1.0487852 -0.5005695 @ 0.000012567 -0.000019481 0.000053388 -0.000022940 -0.000019227 -0.000004684 -0.000010475 -0.000001370 -0.000000104 -0.000003048 0.000016462 0.000002330 -0.000012846 -0.000010950 -0.000000575 -0.000002292 0.000006755 0.000005352 0.000001022 -0.000007031 -0.000001848 0.000031563 0.000016478 0.000010444 0.000020305 -0.000003945 0.000002972 -0.000008377 0.000004315 -0.000021215 0.000004156 -0.000013487 -0.000002987 0.000004218 0.000001241 0.000002878 0.000010448 0.000008238 -0.000001218 -0.000006099 0.000005159 0.000009210 -0.000004847 -0.000011158 -0.000000488 -0.000002730 -0.000005597 -0.000000354 -0.000000870 -0.000001744 -0.000003086 0.000008273 0.000008485 -0.000009389 -0.000029551 0.000035328 -0.000046271 -0.000000264 0.000006186 0.000001515 -0.000013275 -0.000014345 -0.000001398 0.000003071 -0.000009654 -0.000013897 0.000000840 -0.000003097 0.000000078 0.000015412 0.000012951 0.000001169 -0.000019888 -0.000004523 0.000000384 0.000010268 0.000005168 0.000000531 0.000004804 -0.000000893 0.000000541 -0.000006468 0.000000195 0.000003554 0.000002491 0.000000001 -0.000000797 -0.000000488 0.000000389 -0.000000422 0.000001073 -0.000001434 0.000002833 0.000001509 0.000000474 -0.000007232 0.000003852 0.000004857 0.000000203 -0.000001856 0.000000576 -0.000000764 0.000000179 0.000000634 0.000001902 0.000002729 0.000000633 -0.000002183 -0.000003692 0.000003257 0.000005624 0.000002288 -0.000003976 0.000004525 0.000009014 0.000003710 0.000008558 -0.000003004 0.000003105 -0.000001666 0.000001343 -0.000000379 -0.000000625 0.000000696 -0.000001668 0.000001061 -0.000001397 0.000000318 0.000000580 -0.000001297 -0.000004404 0.000000742 -0.000001268 0.000002367 -0.000001857 -0.000001329 -0.000004470 0.000000898 0.000006622 -0.000000358 0.000002130 -0.000000445 -0.000004095 -0.000000340 364.2270999999997 AuxInfo=1/0/N:28,27,17,16,26,23,14,15,24,18,19,22,13,11,12,25,20,21,10,7,6,9,8,4,5,2,3,1/E:(24,25)(26,27)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1,25.1,26.1,27.1/rA:48OO1O1O1O1NN2NNC3C3C3C3C3C3CCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s1;s10;s10;;s11s13;s12s13;s11;s13;s7s12;s1;s6;s8s20;s19;s20;s21;s9s24;s23s25;s22;s22;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s6;s23;s24;s26;s27;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000299271 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H20N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.2270999999997 0 1 AuxInfo=1/0/N:28,27,17,16,26,23,14,15,24,18,19,22,13,11,12,25,20,21,10,7,6,9,8,4,5,2,3,1/E:(24,25)(26,27)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1,25.1,26.1,27.1/rA:48OO1O1O1O1NN2NNC3C3C3C3C3C3CCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s1;s10;s10;;s11s13;s12s13;s11;s13;s7s12;s1;s6;s8s20;s19;s20;s21;s9s24;s23s25;s22;s22;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s6;s23;s24;s26;s27;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13728.inp" -scrdir="/scratch/" chk=000299271-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000299271 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 16 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 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 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 (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| 0.000073 0.000014 0.081774 0.018160 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.728891e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2409.0948727409 320 752 320 101 101 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 48 48 48 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 0 364.2270999999997 AuxInfo=1/0/N:28,27,17,16,26,23,14,15,24,18,19,22,13,11,12,25,20,21,10,7,6,9,8,4,5,2,3,1/E:(24,25)(26,27)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1,25.1,26.1,27.1/rA:48OO1O1O1O1NN2NNC3C3C3C3C3C3CCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s1;s10;s10;;s11s13;s12s13;s11;s13;s7s12;s1;s6;s8s20;s19;s20;s21;s9s24;s23s25;s22;s22;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s6;s23;s24;s26;s27;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.268082 0.000000 6.004060 2.278334 0.000000 11.093863 6.277141 7.175661 0.000000 11.277615 4.801120 6.317917 2.286233 0.000000 4.868985 4.236369 2.606151 6.383573 6.409181 0.000000 4.136759 5.623963 3.898047 6.973565 7.381899 1.387877 0.000000 7.110329 1.287093 1.317420 6.063631 5.033093 2.951458 4.339309 0.000000 10.523523 5.025937 6.106095 1.295039 1.292808 5.687239 6.493996 4.922206 0.000000 1.418876 8.646639 6.469414 10.614242 11.081014 4.774949 3.707091 7.408273 10.197459 0.000000 2.460086 10.045431 7.882930 11.636800 12.274649 6.084914 4.906736 8.797115 11.324919 1.418557 0.000000 2.449546 7.776797 5.742283 9.223002 9.795080 3.664716 2.429658 6.500142 8.859392 1.430102 2.480351 0.000000 4.263084 9.934350 8.054051 10.130899 11.167133 5.701305 4.318653 8.647572 10.064842 2.845313 2.488645 2.466547 0.000000 3.735110 10.592844 8.550695 11.388426 12.281801 6.437321 5.115086 9.313572 11.233673 2.428524 1.416900 2.818947 1.420349 0.000000 3.745049 8.528882 6.684420 8.969200 9.865775 4.293855 2.909512 7.242575 8.805369 2.457463 2.852353 1.421735 1.410043 2.429795 0.000000 2.918466 11.079767 8.846211 13.091593 13.632370 7.325399 6.252065 9.873386 12.727963 2.557164 1.516966 3.875028 3.875027 2.554033 4.369032 0.000000 5.781953 10.877983 9.162631 10.208248 11.518615 6.667361 5.292229 9.604065 10.333861 4.364371 3.875427 3.860797 1.519130 2.557364 2.547706 5.108388 0.000000 2.813979 6.321586 4.286733 8.292417 8.614116 2.290581 1.323421 5.049142 7.777741 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13.418587 7.344527 7.050513 8.701497 12.884393 4.769870 5.297226 5.822671 7.478602 6.670523 7.097053 4.802920 8.959372 5.853673 2.490755 8.664534 9.280046 1.358713 9.653627 10.673748 11.434341 10.979276 2.531653 0.000000 4.619872 11.689267 9.645431 12.303199 13.285674 7.525873 6.192655 10.409425 12.209148 3.419970 2.166241 3.916353 2.175357 1.097507 3.422415 2.741288 2.753255 5.376493 5.307367 8.553744 9.927304 6.658061 8.477766 11.016446 10.910290 9.712583 7.535596 7.278055 0.000000 4.613158 8.114550 6.477971 7.967551 8.993181 3.927125 2.580926 6.845516 7.883228 3.441697 3.947468 2.166741 2.181940 3.432968 1.095383 5.464096 2.769771 2.730952 5.476460 4.567798 6.011637 6.753950 4.202973 6.901535 6.626979 5.382361 6.873309 7.941014 4.340780 0.000000 2.529207 10.761334 8.497232 13.263774 13.635286 7.252558 6.325389 9.603376 12.805067 2.699102 2.170391 4.104750 4.624442 3.424312 4.872415 1.102959 5.954901 5.043293 3.046100 8.581797 9.659571 3.767230 9.111318 10.994413 11.356367 10.495271 4.776922 4.091957 3.743387 5.942276 0.000000 3.897310 11.971312 9.755779 13.724734 14.369175 8.141219 7.008605 10.752949 13.424753 3.409862 2.169916 4.601682 4.108900 2.715069 4.859002 1.103574 5.119457 5.859251 4.479959 9.380047 10.600132 5.450310 9.660889 11.855011 12.024639 11.003419 6.483671 5.748149 2.505161 5.934746 1.792379 0.000000 3.379353 11.487265 9.254578 13.553355 14.084146 7.792674 6.741988 10.295188 13.187030 3.123492 2.182697 4.414168 4.377708 3.077514 4.898690 1.107662 5.545435 5.543282 3.360845 9.067431 10.228756 4.410077 9.450718 11.516629 11.766232 10.811215 5.681673 4.584085 3.147456 5.977587 1.784936 1.778402 0.000000 6.253963 10.886006 9.263763 9.924739 11.303005 6.747122 5.418344 9.630654 10.104140 4.872887 4.486597 4.247487 2.178716 3.241213 2.919368 5.725054 1.106392 5.329734 7.240995 7.307909 8.739218 8.608713 6.717915 9.500671 9.020682 7.668756 9.005392 9.596406 3.440221 2.916539 6.474771 5.653917 6.310699 0.000000 6.282175 10.740587 9.148379 9.670982 11.078859 6.600377 5.266865 9.486363 9.868576 4.883578 4.563898 4.191762 2.179911 3.337529 2.828324 5.851859 1.105333 5.241736 6.948609 7.125277 8.564144 8.415012 6.493009 9.303662 8.796150 7.427727 8.923426 9.371527 3.600051 2.747736 6.710776 5.979831 6.156002 1.778707 0.000000 6.272707 11.916545 10.141777 11.271713 12.611676 7.689914 6.305417 10.637102 11.421655 4.874231 4.080706 4.645857 2.181354 2.665823 3.463268 5.064713 1.103245 5.962028 7.014690 8.401625 9.845964 8.461320 7.924555 10.699908 10.291837 8.948775 9.143299 9.263241 2.402569 3.835153 6.015154 4.889265 5.417579 1.783045 1.784928 0.000000 2.375170 6.022778 3.820517 8.864735 8.920707 2.527715 2.129507 4.811764 8.212993 2.651626 4.067483 2.185857 4.650998 4.850918 3.482443 5.062213 6.010311 1.104300 3.067876 3.902536 4.847993 3.685740 4.770361 6.214201 6.740646 6.132868 3.258381 5.039680 5.926783 3.817828 4.838278 5.960831 5.532760 6.296071 6.247701 6.830145 0.000000 2.142764 9.574035 7.348410 12.450416 12.646431 6.361533 5.635352 8.470700 11.899045 2.726516 3.013776 3.870315 5.082727 4.261742 4.904833 2.816048 6.503064 4.402876 1.106234 7.681114 8.635512 2.176839 8.351213 9.981142 10.450278 9.715376 3.521416 2.608157 4.874414 5.835764 2.641050 3.895817 2.491429 7.248227 6.881294 6.754753 4.030561 0.000000 2.119130 7.915230 5.750430 10.887729 10.974867 4.837974 4.305243 6.819361 10.276843 2.703246 3.651255 3.223090 5.049567 4.712125 4.408807 4.115873 6.473006 3.227563 1.111923 6.111327 6.988453 2.177270 6.870328 8.319019 8.838398 8.199433 2.889484 3.200109 5.583129 5.098335 3.983060 5.212120 4.014185 7.157458 6.652065 6.983945 2.782745 1.802481 0.000000 4.673505 3.775476 1.774824 7.052039 6.767390 1.043073 2.152631 2.521808 6.214897 4.887206 6.275829 4.018979 6.285625 6.837384 4.910636 7.367717 7.390221 2.558313 5.131654 2.053694 2.603329 5.445442 3.357066 4.008365 4.762194 4.514931 4.552576 6.770873 7.934481 4.725168 7.151133 8.242143 7.813334 7.514950 7.398636 8.366996 2.320596 6.147461 4.588233 0.000000 6.498896 5.805682 4.945437 4.840605 5.787120 2.644262 2.428545 4.702562 4.669043 5.836207 6.800102 4.419612 5.396624 6.582513 4.153312 8.267434 5.768439 3.708793 7.186024 2.164384 3.443475 8.106917 1.091270 3.930856 3.435578 2.170171 7.684757 9.431918 7.542663 3.216023 8.503813 8.892834 8.748859 5.658172 5.416527 6.864053 4.547365 7.881749 6.532468 3.676590 0.000000 9.375238 2.377030 3.951639 3.985620 2.450579 4.636518 5.860650 2.639186 2.701414 9.409849 10.716052 8.268496 10.039225 10.965603 8.651279 11.955508 10.687495 6.927047 9.757840 3.477065 2.174727 9.983070 3.932819 1.092936 2.173195 3.456010 8.924848 11.236694 12.030517 7.966959 11.823397 12.769109 12.395331 10.580091 10.389824 11.776722 7.003330 10.745412 9.055860 4.715076 5.023783 0.000000 8.990562 6.075943 6.161333 2.424888 3.980664 4.610756 4.863447 5.380662 2.696504 8.367820 9.308212 6.950381 7.713844 8.989944 6.583270 10.787664 7.793889 6.179839 9.619757 3.462275 3.921274 10.451610 2.172194 3.438112 2.175175 1.093026 9.887950 11.779444 9.888072 5.560654 11.032192 11.383323 11.256947 7.543966 7.281355 8.863772 6.908450 10.343384 8.895784 5.487984 2.531641 4.340370 0.000000 3.297561 6.319726 4.187125 10.742369 10.288948 4.581839 4.779414 5.462980 9.865639 4.446417 5.671116 4.716229 7.052248 6.842177 6.102846 6.027373 8.511173 3.938445 2.846172 5.785706 6.166796 2.176823 6.978415 7.548394 8.444316 8.204874 1.108482 3.264476 7.791827 6.576717 5.461006 7.064324 6.171591 8.961352 8.739776 9.172940 2.904125 3.874708 2.718966 3.797407 7.028012 8.031484 9.126818 0.000000 2.626056 7.026016 4.823346 11.248570 10.904386 4.931852 4.922594 6.113208 10.420354 3.929876 5.055506 4.432261 6.665063 6.306431 5.842252 5.267719 8.157532 3.886523 2.855217 6.224161 6.735512 2.162185 7.347341 8.140667 8.973413 8.633318 1.105538 3.248553 7.202918 6.439857 4.505032 6.174139 5.668018 8.479432 8.597371 8.767451 2.834631 3.835124 3.288096 4.226973 7.287946 8.680039 9.514854 1.781046 0.000000 3.960455 7.484735 5.463952 12.317648 11.746721 6.141615 6.316265 6.775851 11.395416 5.338110 6.360740 5.933892 8.140460 7.684709 7.353821 6.329893 9.648813 5.355025 3.520109 7.349010 7.638402 2.177475 8.578419 9.012780 9.986141 9.802272 1.102507 2.671744 8.523205 7.956845 5.517396 7.281441 6.481595 10.074329 10.022187 10.206553 4.279321 4.344828 3.876926 5.302361 8.627203 9.408597 10.741862 1.789571 1.791781 0.000000 3.849779 10.491564 8.316798 14.243466 14.148861 7.992339 7.545551 9.560116 13.551046 4.878527 5.130568 6.052045 7.395075 6.455119 7.204452 4.426496 8.819810 6.315297 2.725608 9.320937 10.037779 2.150056 10.207378 11.422113 12.099181 11.550535 3.536571 1.096680 6.928094 8.118216 3.839513 5.316694 3.997315 9.534508 9.240298 9.002134 5.638004 2.370728 3.462980 7.519785 9.890364 12.038736 12.288995 4.199449 4.174221 3.766547 0.000000 4.445385 9.761286 7.694765 14.227167 13.843507 7.948475 7.803992 8.988843 13.396404 5.753110 6.326785 6.758252 8.512905 7.716498 8.076887 5.789463 10.005789 6.652236 3.502950 9.236422 9.714712 2.144992 10.320250 11.101808 11.961874 11.614810 2.784917 1.095746 8.324115 8.887547 4.991979 6.683512 5.602279 10.608393 10.425788 10.327215 5.743651 3.703425 4.137148 7.267221 10.186260 11.578116 12.468237 3.555624 3.553888 2.464449 1.865891 0.000000 C19H20N4O5 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 0 364.2270999999997 AuxInfo=1/0/N:28,27,17,16,26,23,14,15,24,18,19,22,13,11,12,25,20,21,10,7,6,9,8,4,5,2,3,1/E:(24,25)(26,27)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,24.1,25.1,26.1,27.1/rA:48OO1O1O1O1NN2NNC3C3C3C3C3C3CCC3CC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s1;s10;s10;;s11s13;s12s13;s11;s13;s7s12;s1;s6;s8s20;s19;s20;s21;s9s24;s23s25;s22;s22;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s6;s23;s24;s26;s27;s27;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2580515 0.0737967 0.0580283 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= 21736 NPrTT= 112276 LenC2= 16432 LenP2D= 49561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.28D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 299 299 300 300 300 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1328.55124389632 -1328.72641216082 -0.175168264501 -1322.93144910867 5.794963052158 -1328.88173468642 -5.950285577753 -1329.08041578995 -0.198681103529 -1328.90439820761 0.176017582340 -1329.13036651869 -0.225968311082 -1329.15138644689 -0.021019928198 -1329.21410332532 -0.062716878433 -1329.26998975134 -0.055886426017 -1329.27127917464 -0.001289423299 -1329.27435684013 -0.003077665493 -1329.27468797954 -0.000331139414 -1329.27472086382 -0.000032884279 -1329.27483199898 -0.000111135153 -1329.27483147587 0.000000523109 -1329.27480682109 0.000024654778 -1329.27483197972 -0.000025158631 -1329.27485396819 -0.000021988467 -1329.27485554474 -0.000001576558 -1329.27485561894 -0.000000074198 -1329.27485562504 -0.000000006095 -1329.27485562577 -0.000000000738 -1329.27485562588 -0.000000000107 -1329.27485562586 0.000000000024 -1329.27485563 25 1.323179965621e+03 -7.919559356350e+03 2.858009662363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330214 IEndB= 330214 NGot= 402653184 MDV= 402442331 LenX= 402442331 LenY= 402339490 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652380 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= 620000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 2.99D+03 4.24D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 1.41D+03 9.48D+00. 144 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 4.06D+00 1.88D-01. 144 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 2.91D-03 4.69D-03. 108 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 6.49D-07 7.19D-05. 26 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 7.28D-11 1.41D-06. 2 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 1.99D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 712 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 354.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 599.702 -20.310 343.892 2.658 9.978 120.303 1248.620 -73.759 778.356 15.941 44.354 197.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8167.700S 2018-04-20T06:55:04.000+02:00 -18.81373 -18.81298 -18.79971 -18.79942 -18.79483 -14.22492 -14.21169 -14.09505 -14.06767 -10.01127 -9.99960 -9.98542 -9.97743 -9.96990 -9.96880 -9.96076 -9.95584 -9.94684 -9.94107 -9.93643 -9.93440 -9.93258 -9.92384 -9.92164 -9.90710 -9.90654 -9.90651 -9.90064 -1.11966 -1.10845 -0.97754 -0.96871 -0.96146 -0.95315 -0.85606 -0.81826 -0.79875 -0.77382 -0.75185 -0.74027 -0.72475 -0.71684 -0.67350 -0.65617 -0.65022 -0.64027 -0.63371 -0.62746 -0.61143 -0.58522 -0.56404 -0.54644 -0.53372 -0.52023 -0.49997 -0.49566 -0.49469 -0.48328 -0.48307 -0.48013 -0.47430 -0.46930 -0.45297 -0.44629 -0.43404 -0.42936 -0.42521 -0.42472 -0.42076 -0.41879 -0.41135 -0.40132 -0.39564 -0.38464 -0.38257 -0.37568 -0.37063 -0.36723 -0.36191 -0.36074 -0.35520 -0.35013 -0.33850 -0.33074 -0.32629 -0.32376 -0.30462 -0.29539 -0.28490 -0.28331 -0.27878 -0.26648 -0.26572 -0.25759 -0.25366 -0.24999 -0.24128 -0.23999 -0.23863 -0.22466 -0.21091 -0.15229 -0.13938 -0.10314 -0.06659 -0.05429 -0.04468 -0.04179 -0.01672 0.02966 0.03762 0.04841 0.06322 0.06577 0.07185 0.07216 0.08310 0.08710 0.08805 0.09869 0.10502 0.11075 0.11274 0.12104 0.12621 0.13036 0.13405 0.13721 0.13980 0.14079 0.14425 0.14773 0.15060 0.15208 0.15658 0.15826 0.16091 0.16156 0.16679 0.17255 0.17955 0.18636 0.19510 0.20108 0.20230 0.21712 0.21780 0.22733 0.22950 0.23257 0.23586 0.23831 0.23995 0.24605 0.25494 0.26329 0.26826 0.26838 0.27345 0.27658 0.28488 0.28770 0.29526 0.29653 0.29870 0.30109 0.31090 0.31391 0.31535 0.31591 0.32761 0.33911 0.34085 0.34552 0.34725 0.34938 0.35492 0.35758 0.36235 0.36341 0.36668 0.37137 0.37530 0.37747 0.37997 0.39108 0.39832 0.40473 0.40837 0.41779 0.42313 0.42556 0.43603 0.43875 0.44048 0.45165 0.45579 0.46383 0.47105 0.47300 0.48043 0.49158 0.49734 0.51394 0.52470 0.53094 0.53467 0.53893 0.54874 0.55394 0.56361 0.57180 0.57630 0.58510 0.59176 0.59660 0.60213 0.61143 0.62080 0.62717 0.63686 0.64440 0.66145 0.66406 0.66550 0.67590 0.68208 0.68328 0.71259 0.72193 0.73131 0.73881 0.74552 0.76613 0.78702 0.80592 0.81618 0.82916 0.83239 0.86400 0.86919 0.87990 0.88949 0.89258 0.90436 0.91185 0.92548 0.92977 0.94458 0.95509 0.97228 0.98754 0.98941 1.01799 1.02241 1.04101 1.04252 1.05080 1.05649 1.06195 1.07197 1.08177 1.08835 1.09238 1.10305 1.10973 1.11749 1.14888 1.15365 1.16437 1.17449 1.19305 1.20380 1.22141 1.23132 1.25812 1.28077 1.29046 1.29660 1.30979 1.33961 1.37352 1.38063 1.40749 1.42497 1.46005 1.53420 1.55483 1.60720 1.72692 1.75929 1.76950 22.21120 22.28828 22.37883 22.52127 22.52697 22.54522 22.55891 22.57296 22.60806 22.61131 22.61776 22.63080 22.63281 22.66878 22.68090 22.69178 22.69786 22.72920 22.78983 31.32496 31.35287 31.45346 31.52848 41.44390 41.44935 41.53667 41.55403 41.56451 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 O O O 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 H H H H H H H H H H H H H H H H H H H H -0.302486 -0.188724 -0.269251 -0.213098 -0.207197 -0.411873 -0.011998 0.024304 0.015433 0.039183 0.340416 0.328911 0.494012 -0.578483 -0.525067 -0.823296 -0.814048 -0.399894 -0.431819 0.310768 0.261897 0.541666 -0.291142 -0.498925 0.446644 -0.368771 -0.799324 -0.720649 0.242838 0.266104 0.261864 0.232592 0.228085 0.237574 0.232428 0.226129 0.258296 0.228228 0.214843 0.350490 0.292535 0.335862 0.292252 0.214925 0.251879 0.233087 0.223398 0.229406 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O 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 -0.302486 -0.188724 -0.269251 -0.213098 -0.207197 -0.061383 -0.011998 0.024304 0.015433 0.039183 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.4059 10.4723 17.5619 29.8213 35.6919 39.9906 50.3063 58.4528 74.5114 80.5517 94.0153 117.3543 135.5436 143.0188 149.0433 161.8928 170.5033 182.2839 187.8533 195.6380 205.6420 244.2044 273.4745 285.4171 298.7372 316.7437 325.6982 340.3006 362.6174 375.3494 387.7415 413.2633 435.1807 438.4725 443.9790 456.7195 501.7518 513.9384 517.6176 540.6866 554.0686 571.5470 576.5593 613.2850 650.3322 658.8657 666.8225 681.4195 705.1529 706.0514 723.3494 752.6884 757.2337 779.6378 835.5231 837.3376 841.9499 860.1782 880.2070 890.3011 903.3251 923.3361 951.9379 956.0432 961.1807 964.1103 968.7665 972.9445 980.2678 1008.9995 1019.5700 1033.3148 1036.7266 1046.5638 1047.9812 1052.5294 1060.2418 1072.9554 1100.0653 1134.7213 1138.7312 1165.1127 1189.1900 1197.7186 1210.9498 1230.4297 1258.1583 1290.1454 1301.6470 1304.3253 1326.9826 1344.8133 1348.5348 1361.5047 1372.2456 1392.4807 1395.1962 1399.9253 1400.8125 1421.2628 1432.2267 1442.1842 1449.6275 1458.8659 1469.7365 1470.8286 1471.4807 1478.7518 1480.1054 1481.8823 1487.7540 1515.8758 1554.3528 1582.2475 1590.9201 1609.7683 1623.1452 1675.1809 2943.8458 2970.8281 2977.1746 2980.8228 3033.0582 3039.5873 3051.8245 3060.4026 3060.6182 3088.0872 3092.5626 3097.8111 3098.1970 3119.1081 3145.2497 3179.8630 3188.6114 3196.8618 3200.0352 3200.8782 1.0291 7.4147 4.6080 4.0257 4.3963 4.7254 3.9459 11.9878 9.8428 4.5965 3.8870 4.9543 1.0269 7.0443 5.9137 4.9669 3.9659 4.5654 1.3920 2.9396 3.1657 2.9252 2.8038 7.2892 5.6445 4.8080 7.2259 5.4960 6.1155 4.9486 2.5579 5.1839 2.7534 6.3065 4.2029 4.0432 6.6073 3.7046 4.8379 3.7223 3.9701 4.5664 3.0481 6.9995 7.8653 6.9951 4.3192 1.6742 7.6988 3.0915 5.0429 7.2694 4.3447 5.0512 3.6188 1.4216 2.8752 1.3956 1.3759 6.8808 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