Gaussian 09 GINC-KIMIK2020 CBGUSER 000299867 EM64L-G09RevD.01 19-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 406.2438999999997 0 1 AuxInfo=1/0/N:19,26,27,23,24,20,17,22,13,12,21,18,14,15,16,31,25,28,30,29,11,7,8,9,10,5,6,1,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,25.2,27.1,28.1,29.1,31.1/rA:50O1OO1O1OO1NNNN2NC3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7s12;;s9s14;s8;s12s14;s7;s12;s15s19;;s16;s18;s18;s1s8s21;s21s23;s21s24;s3s10s14;s9s10s11;s2s4s16;s5s6s22;s13;s13;s16;s17;s7;s19;s20;s22;s22;s8;s23;s24;s9;s26;s27;s11;s11;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30114.inp" -scrdir="/scratch/" chk=000299867.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 000299867 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 16 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 16 17 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 26 27 25 30 49 28 30 31 50 31 13 18 36 16 25 41 15 29 44 28 29 29 47 48 13 17 19 32 33 15 17 28 20 22 30 34 35 23 24 20 37 38 25 26 27 31 39 40 26 42 27 43 45 46 1.2178 1.3773 0.9956 1.2079 1.2025 1.3781 0.9952 1.2041 1.4884 1.3987 1.0194 1.4663 1.4148 1.017 1.4166 1.4273 1.0177 1.4299 1.3187 1.4129 1.0122 1.023 1.5064 1.3941 1.4119 1.1163 1.1177 1.411 1.4042 1.4949 1.4136 1.5392 1.5372 1.1391 1.0968 1.4159 1.4217 1.3878 1.0936 1.0874 1.4815 1.4067 1.4052 1.5013 1.1148 1.1168 1.3891 1.0858 1.3871 1.0864 1.095 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 31 13 13 18 16 16 25 15 15 29 28 29 29 47 13 13 17 7 7 7 12 12 32 15 15 17 9 9 14 8 8 8 22 22 30 12 12 14 7 7 23 12 12 20 15 15 19 25 25 26 16 16 16 31 31 39 18 18 26 18 18 27 1 1 8 21 21 23 21 21 24 3 3 10 9 9 10 2 2 4 5 5 6 2 5 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 49 50 18 36 36 25 41 41 29 44 44 29 47 48 48 17 19 19 12 32 33 32 33 33 17 28 28 14 20 20 22 30 34 30 34 34 14 35 35 23 24 24 20 37 37 19 38 38 26 27 27 31 39 40 39 40 40 26 42 42 27 43 43 8 21 21 23 45 45 24 46 46 10 14 14 10 11 11 4 16 16 6 22 22 112.6584 112.7804 121.0765 114.4942 117.5708 120.6998 116.7538 122.5364 118.3605 119.5005 121.4818 121.9819 117.3269 114.0403 112.1505 120.6779 119.6218 119.7001 109.1668 111.178 108.8376 111.2135 110.114 106.2746 119.2229 120.856 119.9208 119.2751 120.0964 120.6261 112.0232 109.4761 109.1617 107.8567 110.4322 107.7894 120.4652 121.3387 118.1961 122.2316 118.1294 119.5404 120.9668 119.1822 119.8502 119.0161 120.6872 120.2965 117.6977 122.7835 119.4709 111.1163 110.1638 110.5928 108.6282 110.3632 105.8249 119.6523 120.8377 119.51 119.8443 120.2273 119.9283 119.2668 125.3974 115.3225 120.8328 119.1299 120.0364 120.631 120.0358 119.325 120.4533 123.9119 115.6301 123.7878 115.4447 120.6951 120.4079 110.5068 129.0763 120.3121 109.2236 130.4441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 49 49 50 50 18 18 18 36 36 36 13 13 36 36 25 25 25 41 41 41 16 16 41 41 29 29 44 44 15 15 44 44 29 29 28 28 47 47 48 48 17 17 17 19 19 19 13 13 19 19 13 13 17 17 17 17 28 28 15 15 28 28 15 15 17 17 9 9 14 14 8 8 8 30 30 30 34 34 34 8 8 22 22 34 34 7 7 24 24 7 7 23 23 12 12 37 37 26 26 27 27 25 25 27 27 25 25 26 26 16 16 39 39 40 40 18 18 42 42 18 18 43 43 2 2 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 30 30 31 31 13 13 13 13 13 13 18 18 18 18 16 16 16 16 16 16 25 25 25 25 15 15 15 15 29 29 29 29 28 28 29 29 29 29 29 29 13 13 13 13 13 13 17 17 17 17 19 19 19 19 15 15 15 15 17 17 17 17 28 28 28 28 20 20 20 20 22 22 22 22 22 22 22 22 22 30 30 30 30 30 30 23 23 23 23 24 24 24 24 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 31 31 31 31 31 31 26 26 26 26 27 27 27 27 4 16 6 22 12 32 33 12 32 33 23 24 23 24 22 30 34 22 30 34 1 21 1 21 14 20 14 20 10 11 10 11 3 14 9 11 9 10 9 10 7 32 33 7 32 33 14 35 14 35 20 37 20 37 9 20 9 20 12 35 12 35 3 10 3 10 19 38 19 38 31 39 40 31 39 40 31 39 40 2 4 2 4 2 4 26 42 26 42 27 43 27 43 15 38 15 38 1 8 1 8 23 45 23 45 24 46 24 46 5 6 5 6 5 6 21 45 21 45 21 46 21 46 -2.4445 178.5547 1.4892 -179.9804 -178.1618 58.7799 -57.9461 31.5613 -91.497 151.777 17.1904 -166.4396 166.5939 -17.0361 128.302 -112.1009 5.6713 -50.5756 69.0216 -173.2063 -1.6934 179.5622 177.1177 -1.6267 1.9502 -178.6085 172.7993 -7.7594 -3.3904 173.5277 -174.0495 2.8686 177.9881 -2.7694 3.878 -172.8854 44.2043 -138.7743 178.2485 -4.7301 -110.2364 12.8007 130.3353 69.9342 -167.0287 -49.4941 -179.3801 0.554 0.4492 -179.6167 179.459 -0.8621 -0.3721 179.3068 179.0341 -0.4041 -1.1637 179.398 -0.0652 179.9987 -179.8692 0.1946 -179.335 1.4519 0.4658 -178.7473 -178.9534 0.9116 0.4803 -179.6548 -63.654 175.909 59.274 175.8038 55.3668 -61.2682 58.2523 -62.1847 -178.8197 -51.6766 129.4335 70.4507 -108.4393 -170.3039 10.8061 175.3204 -4.7217 -1.0 178.9579 -175.139 4.8191 1.3317 -178.7102 -0.0909 -179.9564 -179.7677 0.3668 -36.733 141.9233 140.7323 -40.6114 179.2094 -0.449 1.6571 -178.0013 -178.7403 0.212 -1.3181 177.6341 113.7238 -67.9434 -124.9354 53.3974 -9.3363 168.9965 -0.4935 179.1619 179.548 -0.7967 -0.168 -179.1276 179.8738 0.9142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 300 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 50 50 50 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= 25200 NPrTT= 131013 LenC2= 16487 LenP2D= 50354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 4.99D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00102 0.00205 0.00238 0.00326 0.00469 0.00546 0.00702 0.00804 0.01021 0.01133 0.01372 0.01492 0.01567 0.01585 0.01603 0.01654 0.01684 0.01778 0.01820 0.01855 0.01900 0.01977 0.02003 0.02010 0.02017 0.02035 0.02051 0.02068 0.02094 0.02104 0.02118 0.02133 0.02139 0.02223 0.02395 0.03422 0.03921 0.04279 0.04319 0.04578 0.05113 0.05234 0.05336 0.05536 0.05818 0.06446 0.06526 0.09245 0.09761 0.12877 0.13122 0.14833 0.15653 0.15763 0.15856 0.15911 0.15985 0.15997 0.16001 0.16015 0.16031 0.16054 0.16083 0.16131 0.16183 0.17472 0.19951 0.21686 0.21899 0.21989 0.22388 0.22450 0.22571 0.23089 0.23276 0.23517 0.23826 0.24144 0.24397 0.24569 0.24727 0.24809 0.24974 0.25014 0.25053 0.25150 0.25526 0.26230 0.26633 0.27250 0.28216 0.29885 0.30573 0.31598 0.31866 0.31897 0.31979 0.32071 0.32285 0.32373 0.32777 0.33761 0.34045 0.34253 0.34397 0.34592 0.35127 0.35263 0.35382 0.36665 0.36800 0.38188 0.39491 0.40402 0.40743 0.41278 0.41551 0.42430 0.42780 0.43344 0.43666 0.43860 0.44027 0.44353 0.44476 0.44706 0.45005 0.45301 0.45671 0.45926 0.46213 0.46699 0.47266 0.48071 0.48520 0.48711 0.49000 0.50349 0.59703 0.86308 0.97692 1.02578 1.02994 RFO step: Lambda=-4.74925180D-08. 1 2 3 0.00134835 0.00000113 0.00000000 0.00000077 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.40341 2.63322 1.88218 2.39219 2.36429 2.65256 1.88257 2.35757 2.78020 2.63122 1.92875 2.75301 2.64959 1.92851 2.66284 2.64173 1.92978 2.67200 2.51274 2.60759 1.92066 1.92319 2.87651 2.66111 2.69284 2.09924 2.09508 2.68732 2.67515 2.84069 2.68030 2.92422 2.90801 2.09891 2.07142 2.70066 2.70278 2.65486 2.07137 2.07244 2.82078 2.68124 2.68974 2.86488 2.09205 2.08532 2.65281 2.06722 2.65022 2.07359 2.06956 2.07310 1.90498 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-0.00016 -0.00023 0.00004 -0.00009 -0.00312 -0.00282 -0.00321 -0.00291 -0.00334 -0.00304 0.00025 0.00012 0.00000 -0.00012 -0.00022 -0.00019 0.00002 0.00005 0.00001 0.00002 0.00001 0.00002 -0.00052 -0.00054 -0.00069 -0.00071 -0.00022 -0.00009 -0.00006 0.00007 0.00025 0.00010 0.00008 -0.00007 0.00023 0.00015 -0.00005 -0.00013 0.00007 -0.00001 0.00002 -0.00011 0.00015 0.00001 -0.00006 0.00009 -0.00009 0.00006 2.40338 2.63313 1.88217 2.39217 2.36431 2.65241 1.88258 2.35758 2.78023 2.63122 1.92873 2.75308 2.64959 1.92852 2.66285 2.64172 1.92978 2.67200 2.51275 2.60758 1.92065 1.92319 2.87651 2.66109 2.69287 2.09924 2.09507 2.68729 2.67516 2.84069 2.68032 2.92418 2.90810 2.09882 2.07142 2.70067 2.70279 2.65484 2.07137 2.07244 2.82085 2.68121 2.68974 2.86496 2.09208 2.08529 2.65283 2.06721 2.65022 2.07358 2.06955 2.07310 1.90506 1.90296 2.17382 2.03291 2.05920 2.10200 2.06377 2.07785 2.09601 2.07402 2.11315 2.10166 2.16530 2.02437 2.09342 2.11830 2.09236 2.07250 1.93295 1.94643 1.89066 1.91603 1.91155 1.86457 2.07594 2.09778 2.10946 2.05731 2.12083 2.10504 1.96453 1.99695 1.84426 1.89899 1.90516 1.84791 2.11686 2.12408 2.04225 2.13452 2.08551 2.06301 2.11469 2.07921 2.08928 2.08133 2.10150 2.10034 2.05762 2.16609 2.05939 1.94754 1.89119 1.95285 1.88609 1.91208 1.87117 2.09957 2.10235 2.08118 2.10817 2.08283 2.09205 2.10704 2.14237 2.03377 2.12297 2.05490 2.10530 2.11314 2.10761 2.06147 2.12414 2.11778 2.04127 2.17231 2.03948 2.07140 2.13926 1.97104 2.17284 2.13429 1.93753 2.21106 -0.05676 3.07548 -0.02293 3.09387 -2.87361 1.27020 -0.77693 0.47117 -1.66820 2.56785 0.04206 -3.11860 2.97766 -0.18300 2.42708 -1.67646 0.34925 -1.01574 1.16390 -3.09358 -0.02531 3.11894 -2.86327 0.28098 -0.00191 3.13919 -3.13992 0.00118 0.00603 -3.13679 -3.13923 0.00114 3.13640 -0.00523 -0.00210 3.14074 0.01368 -3.12907 3.14114 -0.00161 -2.09388 0.06308 2.10515 1.05462 -3.07160 -1.02953 -3.12986 0.01210 0.00490 -3.13633 3.13157 -0.00725 -0.00329 3.14107 3.13956 -0.00154 -0.00534 3.13674 -0.00253 3.13872 -3.14079 0.00046 -3.13268 0.00894 0.00554 -3.13602 -3.13799 -0.00397 0.00310 3.13712 -1.23766 2.97105 0.91176 2.81321 0.73873 -1.32055 0.80429 -1.27019 2.95371 0.17760 -2.97356 2.39147 -0.75969 -1.84600 1.28603 3.11492 -0.04078 -0.00783 3.11965 -3.12578 -0.00249 -0.00248 3.12081 -0.00065 -3.13468 3.13815 0.00413 0.27595 -2.86836 -2.85123 0.28765 3.13873 0.00177 -0.01638 3.12984 3.13299 0.03975 0.00582 -3.08741 2.53491 -0.63281 -1.67076 1.44471 0.36246 -2.80526 0.01760 -3.12876 -3.11006 0.02677 0.00341 3.09789 -3.11979 -0.02531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.006779 0.001348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.194944e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 16 17 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 26 27 25 30 49 28 30 31 50 31 13 18 36 16 25 41 15 29 44 28 29 29 47 48 13 17 19 32 33 15 17 28 20 22 30 34 35 23 24 20 37 38 25 26 27 31 39 40 26 42 27 43 45 46 1.2718 1.3934 0.996 1.2659 1.2511 1.4037 0.9962 1.2476 1.4712 1.3924 1.0207 1.4568 1.4021 1.0205 1.4091 1.3979 1.0212 1.414 1.3297 1.3799 1.0164 1.0177 1.5222 1.4082 1.425 1.1109 1.1087 1.4221 1.4156 1.5032 1.4184 1.5474 1.5389 1.1107 1.0962 1.4291 1.4302 1.4049 1.0961 1.0967 1.4927 1.4189 1.4233 1.516 1.1071 1.1035 1.4038 1.0939 1.4024 1.0973 1.0952 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 30 31 13 13 18 16 16 25 15 15 29 28 29 29 47 13 13 17 7 7 7 12 12 32 15 15 17 9 9 14 8 8 8 22 22 30 12 12 14 7 7 23 12 12 20 15 15 19 25 25 26 16 16 16 31 31 39 18 18 26 18 18 27 1 1 8 21 21 23 21 21 24 3 3 10 9 9 10 2 2 4 5 5 6 2 5 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 49 50 18 36 36 25 41 41 29 44 44 29 47 48 48 17 19 19 12 32 33 32 33 33 17 28 28 14 20 20 22 30 34 30 34 34 14 35 35 23 24 24 20 37 37 19 38 38 26 27 27 31 39 40 39 40 40 26 42 42 27 43 43 8 21 21 23 45 45 24 46 46 10 14 14 10 11 11 4 16 16 6 22 22 109.1471 109.029 124.547 116.4757 117.9787 120.4367 118.2538 119.0551 120.0925 118.8352 121.072 120.4149 124.0595 115.9896 119.9449 121.3679 119.8855 118.7454 110.75 111.5249 108.3266 109.7819 109.5214 106.8311 118.9426 120.1939 120.8632 117.8743 121.5161 120.6097 112.5616 114.4183 105.6572 108.8052 109.1632 105.8778 121.2869 121.701 117.0122 122.2976 119.4915 118.202 121.1629 119.1305 119.7064 119.2519 120.4073 120.3394 117.8937 124.1074 117.9939 111.5896 108.365 111.8833 108.0722 109.5494 107.2034 120.296 120.4548 119.2444 120.7899 119.3374 119.8644 120.7232 122.7503 116.5264 121.6382 117.7351 120.6262 121.0727 120.7569 118.1141 121.7036 121.3395 116.9569 124.4652 116.8516 118.6832 122.5689 112.9279 124.5007 122.2824 111.0059 126.6945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 49 49 50 50 18 18 18 36 36 36 13 13 36 36 25 25 25 41 41 41 16 16 41 41 29 29 44 44 15 15 44 44 29 29 28 28 47 47 48 48 17 17 17 19 19 19 13 13 19 19 13 13 17 17 17 17 28 28 15 15 28 28 15 15 17 17 9 9 14 14 8 8 8 30 30 30 34 34 34 8 8 22 22 34 34 7 7 24 24 7 7 23 23 12 12 37 37 26 26 27 27 25 25 27 27 25 25 26 26 16 16 39 39 40 40 18 18 42 42 18 18 43 2 2 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 30 30 31 31 13 13 13 13 13 13 18 18 18 18 16 16 16 16 16 16 25 25 25 25 15 15 15 15 29 29 29 29 28 28 29 29 29 29 29 29 13 13 13 13 13 13 17 17 17 17 19 19 19 19 15 15 15 15 17 17 17 17 28 28 28 28 20 20 20 20 22 22 22 22 22 22 22 22 22 30 30 30 30 30 30 23 23 23 23 24 24 24 24 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 31 31 31 31 31 31 26 26 26 26 27 27 27 4 16 6 22 12 32 33 12 32 33 23 24 23 24 22 30 34 22 30 34 1 21 1 21 14 20 14 20 10 11 10 11 3 14 9 11 9 10 9 10 7 32 33 7 32 33 14 35 14 35 20 37 20 37 9 20 9 20 12 35 12 35 3 10 3 10 19 38 19 38 31 39 40 31 39 40 31 39 40 2 4 2 4 2 4 26 42 26 42 27 43 27 43 15 38 15 38 1 8 1 8 23 45 23 45 24 46 24 46 5 6 5 6 5 6 21 45 21 45 21 46 21 -3.2479 176.1995 -1.3173 177.2671 -164.6549 72.7649 -44.5276 27.0454 -95.5347 147.1728 2.465 -178.6421 170.6033 -10.5038 138.9849 -96.1263 19.9323 -58.2266 66.6622 -177.2791 -1.4146 178.7368 -164.0669 16.0844 -0.1183 179.857 -179.9339 0.0414 0.352 -179.7141 -179.8367 0.0972 179.6882 -0.3147 -0.1139 179.9533 0.8636 -179.1986 179.9729 -0.0892 -120.04 3.5487 120.5488 60.3622 -176.0491 -59.0489 -179.3194 0.7038 0.2829 -179.6939 179.4183 -0.4229 -0.19 179.9687 179.8864 -0.0891 -0.3062 179.7182 -0.146 179.8319 -179.952 0.0258 -179.4784 0.5245 0.3252 -179.6719 -179.7956 -0.229 0.179 179.7457 -70.8907 170.2347 52.2538 161.2024 42.3278 -75.6531 46.0955 -72.7791 169.24 10.3542 -170.2109 137.2048 -43.3603 -105.5767 73.8582 178.4577 -2.3435 -0.4488 178.7499 -179.0814 -0.1317 -0.1433 178.8064 -0.038 -179.6049 179.8024 0.2354 15.8407 -164.3141 -163.3237 16.5215 179.8484 0.1062 -0.9352 179.3226 179.4928 2.2722 0.3292 -176.8914 145.2267 -36.2658 -95.7246 82.783 20.7637 -160.7288 1.007 -179.2582 -178.2014 1.5334 0.1985 177.4905 -178.7457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.2438999999997 AuxInfo=1/0/N:19,26,27,23,24,20,17,22,13,12,21,18,14,15,16,31,25,28,30,29,11,7,8,9,10,5,6,1,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,25.2,27.1,28.1,29.1,31.1/rA:50O1OO1O1OO1NNNN2NC3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7s12;;s9s14;s8;s12s14;s7;s12;s15s19;;s16;s18;s18;s1s8s21;s21s23;s21s24;s3s10s14;s9s10s11;s2s4s16;s5s6s22;s13;s13;s16;s17;s7;s19;s20;s22;s22;s8;s23;s24;s9;s26;s27;s11;s11;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.605303 0.000000 11.750836 13.884081 0.000000 4.293146 2.240438 14.772459 0.000000 4.762466 4.785562 14.138458 5.671442 0.000000 4.022076 5.291065 14.758499 5.242067 2.241468 0.000000 6.454610 8.353435 6.079081 9.472404 8.083507 8.909851 0.000000 2.273553 2.767070 12.202634 3.489009 3.440331 3.702195 6.438445 0.000000 12.800978 14.373293 4.078329 15.726156 13.812935 14.922882 6.377111 12.715433 0.000000 13.235088 15.050822 2.292215 16.184940 14.999911 15.876390 7.041189 13.422722 2.422680 0.000000 14.957115 16.431656 4.662790 17.774141 16.151904 17.256153 8.548851 14.902209 2.401295 2.374281 0.000000 8.656572 10.789711 4.269319 11.891203 10.186768 11.005741 2.440725 8.826921 4.216446 4.904341 6.407047 0.000000 7.199490 9.643042 5.247735 10.600272 9.011573 9.662488 1.488434 7.528061 5.722711 6.264926 7.894380 1.506442 0.000000 10.880357 12.833880 2.389298 13.957028 12.560762 13.412315 4.636111 11.062873 2.439814 2.475582 4.192808 2.428991 3.813485 0.000000 11.399952 13.119201 3.642441 14.407711 12.547083 13.582615 4.999487 11.377035 1.416587 2.838370 3.697470 2.800011 4.306313 1.411049 0.000000 2.766048 2.396558 13.611201 2.477809 3.399526 3.156204 7.896028 1.466304 14.180202 14.874935 16.368130 10.275327 8.952831 12.517170 12.840460 0.000000 9.525566 11.690436 2.877263 12.709548 11.431028 12.163584 3.450330 9.820883 3.719778 3.767985 5.596434 1.394060 2.521056 1.404156 2.428440 11.262071 0.000000 5.067986 7.129729 7.248652 8.139425 6.951460 7.643751 1.398681 5.092964 7.774743 8.379588 9.941594 3.766201 2.514154 5.986618 6.394027 6.539483 4.733281 0.000000 9.315334 11.137465 5.072262 12.427693 10.185260 11.228752 3.090468 9.230616 3.711170 5.087869 6.083399 1.411860 2.522943 2.805570 2.413954 10.679714 2.426334 4.399493 0.000000 10.680614 12.313527 4.839164 13.684069 11.412412 12.546909 4.362030 10.522762 2.452177 4.251680 4.850318 2.436307 3.806230 2.453871 1.413569 11.975966 2.816717 5.711794 1.387774 0.000000 2.401614 4.845882 9.858651 5.526041 4.921970 5.213882 4.206200 2.447283 10.575344 11.150991 12.747743 6.539481 5.172982 8.776200 9.197076 3.818741 7.482424 2.810680 7.108209 8.442512 0.000000 3.973590 2.958791 14.578353 3.397146 2.348561 2.459523 8.659358 2.492376 14.780204 15.684617 17.030512 10.986956 9.717483 13.289849 13.471185 1.539233 12.082839 7.364514 11.219203 12.487017 4.807306 0.000000 4.299127 7.216869 7.912143 7.937556 6.489171 6.852841 2.464478 4.806629 8.585493 9.155323 10.792842 4.410019 2.946417 6.726257 7.175592 6.161142 5.397046 1.415925 5.085830 6.463965 2.431344 6.977531 0.000000 4.769166 5.976337 8.063661 7.163092 6.520420 7.360836 2.419214 4.322451 8.564568 9.167764 10.655830 4.843881 3.788771 6.880159 7.247680 5.770562 5.719005 1.421708 5.364185 6.573348 2.425875 6.640581 2.451753 0.000000 1.217775 3.991025 11.262052 4.287245 4.251919 4.126051 5.687012 1.414757 12.053956 12.613907 14.228845 8.003560 6.611131 10.245025 10.674614 2.503952 8.937090 4.290970 8.560326 9.900552 1.481469 3.649275 3.762018 3.800043 0.000000 2.936776 6.202485 9.198827 6.728100 5.496802 5.617370 3.717726 3.633795 9.954126 10.513070 12.161691 5.793325 4.333301 8.097341 8.547959 4.898100 6.760298 2.424960 6.424049 7.802428 1.406738 5.768692 1.389061 2.804335 2.472046 0.000000 3.589699 4.720550 9.329852 5.807964 5.531273 6.221443 3.688810 2.974084 9.934841 10.523945 12.040395 6.126714 4.939943 8.224445 8.606845 4.404416 7.018207 2.430664 6.642798 7.890439 1.405190 5.360801 2.810391 1.387115 2.534501 2.428684 0.000000 11.896731 13.878951 1.207904 14.917488 13.888595 14.658865 5.851003 12.185932 2.870997 1.429853 3.700771 3.794303 5.029970 1.494929 2.527773 13.626109 2.510090 7.140283 4.300478 3.827038 9.872536 14.489578 7.869931 7.972642 11.320450 9.212284 9.300041 0.000000 13.600117 15.236155 3.489048 16.508858 14.949488 15.973335 7.228321 13.625010 1.427293 1.318657 1.412882 5.046499 6.519231 2.785019 2.442283 15.089623 4.189146 8.615673 4.855958 3.742138 11.423831 15.787678 9.431384 9.386071 12.903197 10.803901 10.764013 2.404296 0.000000 3.767442 1.377308 14.104815 1.202496 4.639274 4.543390 8.591344 2.452796 14.819906 15.409160 16.915828 11.021872 9.756094 13.139923 13.509493 1.537236 11.914606 7.268914 11.471036 12.720809 4.674292 2.486653 7.104139 6.282285 3.493275 5.922673 4.920869 14.170181 15.663421 0.000000 4.004836 4.346063 14.454175 4.710995 1.378138 1.204104 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2.924887 2.407130 2.472879 8.829427 2.499358 14.986519 15.940580 17.231013 11.256804 10.022544 13.561334 13.704388 1.547432 12.375332 7.509149 11.453052 12.705090 4.875696 0.000000 4.267324 6.293026 8.098994 8.169031 8.097438 7.285525 2.471354 4.912694 8.634755 9.302743 10.850312 4.450854 2.990745 6.844470 7.233828 6.237178 5.523433 1.429127 5.055962 6.458917 2.464431 7.338581 0.000000 4.878367 6.108641 8.509048 7.859763 6.861668 6.765632 2.438257 4.334170 8.589296 9.452978 10.794609 4.872509 3.824150 7.087563 7.283575 5.789029 5.954757 1.430249 5.177345 6.430729 2.460342 6.489114 2.453555 0.000000 1.271828 3.309841 11.705492 4.598941 4.999461 3.965370 5.752528 1.402103 12.105259 12.910781 14.363923 8.079679 6.702996 10.466731 10.742461 2.481489 9.184557 4.360333 8.459948 9.819158 1.492690 3.705745 3.803305 3.852916 0.000000 2.868290 5.135708 9.460997 6.885349 7.105824 6.106159 3.742759 3.730775 9.998330 10.700979 12.233173 5.843430 4.393986 8.243630 8.604020 4.959784 6.922496 2.457074 6.368582 7.768769 1.418853 6.148232 1.403805 2.813642 2.494578 0.000000 3.717771 4.906930 9.809473 6.517704 5.677510 5.489785 3.724184 2.938852 9.961686 10.830486 12.185311 6.170534 4.996614 8.445624 8.647916 4.390946 7.269017 2.462922 6.469183 7.749722 1.423348 5.117276 2.824056 1.402437 2.576195 2.436164 0.000000 12.305636 13.570723 1.265890 15.708270 15.077231 14.879887 6.016906 12.475796 2.837406 1.413962 3.638235 3.838503 5.093663 1.503229 2.536174 13.912013 2.539093 7.370143 4.332158 3.842140 10.203926 14.783392 8.047047 8.321326 11.677241 9.440905 9.673177 0.000000 13.720960 15.230349 3.538414 17.253595 15.960691 15.882394 7.324622 13.825618 1.397941 1.329686 1.379876 5.068206 6.556917 2.775312 2.432121 15.277173 4.190934 8.712852 4.867411 3.739088 11.575403 15.998641 9.514787 9.533691 13.062827 10.904052 10.921390 2.381388 0.000000 3.595243 1.393438 14.351348 1.251130 4.899656 4.337218 8.724800 2.518722 15.139665 15.748165 17.316212 11.126755 9.739334 13.392467 13.786587 1.538851 12.087587 7.375285 11.622110 12.958511 4.675723 2.509546 6.938337 6.624242 3.412424 5.675154 5.289265 14.475819 16.007897 0.000000 4.319843 4.921367 15.041118 4.275095 1.403676 1.247574 8.846716 3.106997 14.769185 15.931444 17.061237 11.189585 10.034218 13.529426 13.524457 2.533632 12.406678 7.564455 11.208496 12.416708 5.054973 1.516027 7.420652 6.560965 3.998395 6.280313 5.252966 14.837496 15.870660 3.842380 0.000000 7.387457 8.837155 4.949369 10.950906 10.958634 10.398707 2.144253 7.833863 6.233414 6.374328 8.201079 2.166947 1.110872 4.050073 4.856755 9.207383 2.636758 2.966686 3.463896 4.630300 5.479793 10.276440 3.187502 4.263655 6.877643 4.535960 5.341466 5.032301 6.823631 9.723957 10.436126 0.000000 6.884786 9.011850 5.985692 10.923217 10.384879 9.653818 2.102233 7.589287 6.217006 6.930670 8.405740 2.161956 1.108671 4.484845 4.832235 8.941152 3.272453 2.740619 2.839783 4.167835 5.131690 9.946909 2.755054 4.115099 6.502586 4.098821 5.110405 5.752221 7.084076 9.689982 9.862224 1.782248 0.000000 2.299036 3.035711 14.196936 2.846314 4.024121 2.607610 8.229681 2.056547 14.537094 15.403014 16.814535 10.562821 9.197067 12.958088 13.190039 1.110694 11.684789 6.840623 10.872085 12.211182 3.976689 2.180954 6.274659 6.183639 2.501958 4.916487 4.805655 14.176432 15.528425 2.130006 2.671496 9.365843 8.946918 0.000000 9.785123 11.012257 2.537969 13.179144 13.005931 12.641331 3.849314 10.064548 4.571796 4.101052 6.153579 2.192451 2.800749 2.148273 3.420760 11.469273 1.096151 5.059586 3.447804 3.924913 7.771627 12.459462 5.563277 6.158917 9.206833 6.928836 7.410706 2.702894 4.788552 11.955421 12.614890 2.419536 3.565443 11.702780 0.000000 7.160628 8.423947 6.063396 10.348250 9.324880 9.264412 1.020651 6.909159 6.085370 6.858797 8.229536 2.573570 2.131924 4.537690 4.784471 8.365812 3.517602 2.076989 3.007133 4.141380 4.812595 9.089963 3.370835 2.605360 6.293971 4.530915 4.000603 5.767515 6.955307 9.106612 9.117521 2.744354 2.955196 8.719707 3.880647 0.000000 8.400334 10.565188 6.185072 12.286998 10.555444 10.224050 2.905208 8.662095 4.629983 6.195080 6.995786 2.180093 2.741100 3.925051 3.430717 10.056183 3.428258 3.897478 1.096120 2.168278 6.413797 10.721164 4.641982 4.688417 7.814186 5.844787 5.888043 5.428266 5.850403 11.049281 10.373311 3.813084 2.766463 10.155281 4.355807 2.973846 0.000000 10.888582 12.945254 5.844112 14.676698 12.617842 12.478893 5.085652 11.032119 2.722046 4.914544 4.973004 3.458411 4.726166 3.461857 2.188390 12.434866 3.926076 6.257118 2.175531 1.096685 8.855777 12.996125 7.094777 6.923571 10.264318 8.333023 8.194267 4.722990 4.113464 13.440519 12.591248 5.598630 4.922374 12.579499 5.021563 4.828074 2.502046 0.000000 4.794928 3.905080 15.874429 2.487583 2.946503 2.937606 9.879175 3.424598 16.077327 16.999089 18.319309 12.308777 11.044650 14.618523 14.787305 2.167863 13.412869 8.544133 12.533077 13.795865 5.845555 1.107063 8.301452 7.556322 4.572496 7.058546 6.175470 15.824653 17.079317 2.585710 2.136637 11.256473 10.950876 2.581335 13.462900 10.157217 11.803847 14.093797 0.000000 4.779624 3.796137 14.643317 3.355607 2.440259 3.311633 8.705371 2.740537 14.768154 15.691556 16.964216 11.152655 9.982166 13.372095 13.516905 2.210241 12.224689 7.448502 11.348898 12.556922 5.038386 1.103503 7.470801 6.295145 4.100550 6.401415 4.994507 14.559929 15.752595 2.908134 2.153056 10.234464 10.024467 3.107724 12.308156 8.847932 10.659789 12.851256 1.779311 0.000000 3.218170 2.844248 12.132800 4.053693 4.152627 4.147846 6.267202 1.020523 12.537395 13.304221 14.722376 8.727608 7.481401 10.960917 11.230430 2.138084 9.748105 4.976179 9.087250 10.360482 2.620292 2.813653 4.964113 3.950218 2.096944 3.977987 2.620491 12.112268 13.457322 2.899942 3.535376 7.650074 7.562953 2.981387 9.763022 6.502250 8.499315 10.788863 3.774876 2.636045 0.000000 4.903841 7.043470 7.629967 8.948666 9.095832 8.134832 2.737920 5.855888 8.349055 8.902773 10.516361 4.149360 2.672217 6.474571 6.947073 7.113294 5.132299 2.196333 4.879884 6.264804 3.445423 8.288414 1.093926 3.453636 4.654941 2.160508 3.917667 7.625522 9.170543 7.743289 8.360994 2.718979 2.194434 7.054652 5.107829 3.740285 4.585391 6.965478 9.214678 8.480068 5.974630 0.000000 5.842211 6.780523 8.377051 8.469321 7.064287 7.295443 2.665597 4.996797 8.235642 9.160809 10.387616 4.897430 4.136624 6.903456 7.010267 6.424062 5.911653 2.188045 5.067634 6.178284 3.451425 6.930627 3.449213 1.097296 4.741607 3.910752 2.168748 8.116423 9.180482 7.264729 6.973255 4.648316 4.611551 6.926326 6.196685 2.396010 4.629668 6.612779 8.011562 6.585514 4.452697 4.366134 0.000000 13.103697 14.916173 5.123945 16.776199 14.912230 14.863653 6.911174 13.194929 1.021196 3.324685 2.573065 4.837556 6.339126 3.349102 2.101539 14.628257 4.538632 8.230305 4.055128 2.661710 10.992651 15.222636 9.088930 8.939432 12.448825 10.415738 10.289814 3.858123 2.114394 15.531275 14.911998 6.929714 6.708622 14.832531 5.469324 6.535295 4.777516 2.483491 16.322123 15.006976 12.873232 8.851883 8.543406 0.000000 2.513337 5.121407 10.044336 6.768224 7.465805 6.159511 4.641941 4.015789 10.714541 11.359360 12.934102 6.535271 5.059553 8.915154 9.316232 5.016957 7.573178 3.454417 7.099389 8.501694 2.158429 6.332008 2.176339 3.908572 2.650057 1.095162 3.420228 10.078018 11.597699 5.630974 6.479951 5.099655 4.605070 4.768082 7.518930 5.502544 6.583257 9.072973 7.135722 6.743677 4.474662 2.496300 5.005592 11.145940 0.000000 4.074823 4.776708 10.592725 6.153935 4.854994 5.055385 4.586065 2.665334 10.606681 11.536338 12.807274 7.013394 5.943614 9.206984 9.343489 4.028077 8.096578 3.442650 7.214814 8.422948 2.196921 4.466630 3.920181 2.149491 2.836904 3.441135 1.097036 10.426951 11.582494 4.987012 4.614369 6.317004 6.117970 4.617966 8.269047 4.681878 6.604712 8.793836 5.546978 4.178339 2.108071 5.014007 2.465962 10.885785 4.338523 0.000000 15.358797 17.000034 5.601221 18.938286 17.199558 17.215003 9.026371 15.415622 2.612185 3.275386 1.016370 6.844202 8.365199 4.778712 4.016758 16.862009 6.174251 10.391444 6.313594 4.971476 13.212962 17.472772 11.246547 11.110153 14.688446 12.608581 12.489977 4.495821 2.123200 17.693161 17.221868 8.768899 8.804947 17.105047 6.868975 8.601562 7.129663 4.884220 18.570368 17.208738 15.044264 10.949200 10.669102 2.401860 13.324421 13.075224 0.000000 15.745000 17.158070 4.719442 19.209850 17.913990 17.898785 9.327017 15.814343 3.272986 2.476875 1.017709 7.085239 8.553951 4.711660 4.467275 17.268637 6.109428 10.718607 6.902537 5.723718 13.585796 17.975757 11.525184 11.510170 15.075815 12.918119 12.905204 3.888530 2.042194 17.968611 17.862776 8.739349 9.087556 17.544162 6.549234 8.918003 7.865302 5.944176 19.056399 17.693426 15.413353 11.159904 11.108770 3.582132 13.603662 13.537459 1.761075 0.000000 4.455256 0.996006 13.840076 2.396976 6.714842 6.225488 8.774233 3.689174 15.152006 15.459027 17.213679 11.080107 9.661467 13.202442 13.787579 3.306928 11.857701 7.518992 11.793507 13.133855 5.184604 4.374955 7.039959 6.943747 4.253157 5.923534 5.805581 14.131514 15.876640 1.960645 5.738436 9.426541 9.719034 3.822059 11.552196 9.157938 11.383989 13.752649 4.450883 4.505561 3.789712 7.722618 7.600509 15.659345 5.838700 5.693792 17.693259 17.775791 0.000000 5.913336 6.751734 15.612747 6.126647 0.996211 2.397579 9.424970 4.686451 14.849204 16.238930 17.126331 11.646708 10.677784 13.901600 13.706085 4.430778 12.915507 8.288318 11.436310 12.513307 6.211197 3.273271 8.378081 7.187800 5.478716 7.433950 6.081797 15.264530 16.027002 5.737062 1.968401 11.241468 10.525049 4.590522 13.269016 9.564766 10.527867 12.525733 3.766151 3.421785 4.888033 9.346287 7.373315 14.864661 7.782541 5.318420 17.177792 17.979391 7.584640 0.000000 0.4264679 0.0327984 0.0315270 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= 313 314 314 314 314 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 25200 NPrTT= 131013 LenC2= 16251 LenP2D= 49719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 5.12D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 313 313 313 313 313 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1496.15324649463 -1496.21791272552 -0.064666230892 -1496.13518747941 0.082725246107 -1494.25685444200 1.878333037414 -1494.25679891717 0.000055524827 -1494.39773729758 -0.140938380404 -1495.38316720284 -0.985429905260 -1489.72644893171 5.656718271130 -1496.29983205762 -6.573383125909 -1496.60130428049 -0.301472222876 -1496.78379507231 -0.182490791820 -1496.81651138983 -0.032716317512 -1496.82108042810 -0.004569038271 -1496.82285953420 -0.001779106105 -1496.82306301858 -0.000203484382 -1496.82307903998 -0.000016021392 -1496.82308505867 -0.000006018696 -1496.82308644457 -0.000001385896 -1496.82308662787 -0.000000183301 -1496.82308669233 -0.000000064456 -1496.82308669753 -0.000000005208 -1496.82308669924 -0.000000001703 -1496.82308669941 -0.000000000171 -1496.82308669950 -0.000000000090 -1496.82308670 24 1.491099325474e+03 -8.869943141568e+03 3.196134222518e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386138 IEndB= 386138 NGot= 939524096 MDV= 939276051 LenX= 939276051 LenY= 939154506 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. 2.56888713e+00 -3.52393730e+00 2.97108755e+00 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 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023456871 0.022028279 -0.065969481 0.016612334 -0.011702351 0.024879701 -0.015760684 0.069029480 -0.036670912 -0.044529823 0.052685076 -0.022938666 0.017023256 -0.016824619 0.021298750 -0.021975000 0.004015859 -0.068060038 0.003520668 0.001272875 -0.015511109 -0.003198293 -0.000541040 -0.004940345 0.006178234 0.021247557 -0.006443979 0.005469881 0.000287074 0.004386797 -0.007763343 0.005350685 -0.013727643 -0.007937301 0.001833852 -0.007269513 -0.010173221 -0.002070267 0.000227237 0.005672962 0.005860100 -0.000619933 0.012290995 -0.011050991 0.005405131 -0.004040609 0.013803280 -0.011493384 -0.001168237 0.005319505 -0.002675136 0.010916788 -0.003609842 0.011630281 -0.008665642 -0.005059517 0.001022666 0.005694469 -0.000954463 0.002503820 -0.006385672 -0.000434007 -0.005705116 -0.011957234 0.000269429 0.014762327 0.006773820 -0.000769839 -0.001489042 0.003995590 -0.000767517 -0.002472171 0.009774259 -0.020834631 0.061376813 -0.006480480 0.000541654 -0.007884591 -0.007433054 0.000717761 0.007996236 0.019886764 -0.065303538 0.035142309 -0.004090369 -0.012415214 0.008368737 0.027465936 -0.037837553 0.002524069 0.011688738 -0.003065821 0.048029368 0.000897085 -0.001738681 0.002461203 0.001362721 0.004011942 0.004348936 0.009057395 -0.005085585 0.018673921 0.001137783 -0.000461681 0.000273715 0.000039965 0.000528278 0.002831639 -0.001284938 -0.000862900 -0.000138141 0.002037732 -0.005002474 0.002583058 0.005025466 0.001409597 -0.003454279 0.000682329 0.001552635 -0.009612366 0.004142772 -0.001266043 0.001804970 0.003070045 -0.001529418 -0.003825744 0.004209188 0.001324718 0.005321947 0.001314074 -0.001365150 0.002347776 -0.000967269 0.000639848 0.000308565 -0.001739469 0.001666905 0.002257097 0.001067211 -0.012157502 0.004435890 -0.004251870 0.004765961 0.000942767 -0.001497726 -0.000496342 -0.004508651 -0.002251354 0.003044640 -0.002735483 0.069029480 0.017051844 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1496.85375595703 -1496.85382060439 -0.000064647359 -1496.85381988570 0.000000718685 -1496.85382096836 -0.000001082661 -1496.85382107323 -0.000000104863 -1496.85382110500 -0.000000031774 -1496.85382110551 -0.000000000506 -1496.85382110556 -0.000000000049 -1496.85382110556 -0.000000000008 -1496.85382111 9 1.489985955305e+03 -8.809139493646e+03 3.166557787636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386138 IEndB= 386138 NGot= 939524096 MDV= 939276051 LenX= 939276051 LenY= 939154506 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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V V V V V V V V V V V V V V V V V V -18.821921 -18.817805 -18.776307 -18.773231 -18.726787 -18.724616 -14.079776 -14.048790 -14.027657 -14.025483 -13.991885 -10.046468 -10.045720 -10.045440 -9.996017 -9.995048 -9.986401 -9.968454 -9.959828 -9.953093 -9.938078 -9.936693 -9.935048 -9.933948 -9.932554 -9.925471 -9.917438 -9.910649 -9.909702 -9.906713 -9.905409 -1.028740 -1.023202 -0.959050 -0.947578 -0.943894 -0.938992 -0.927701 -0.871918 -0.869026 -0.849525 -0.822853 -0.801099 -0.775431 -0.736696 -0.724756 -0.709863 -0.685395 -0.682834 -0.658711 -0.642378 -0.611192 -0.606399 -0.585281 -0.584025 -0.574046 -0.553608 -0.545241 -0.543577 -0.534473 -0.528098 -0.501824 -0.498545 -0.488231 -0.481521 -0.463758 -0.457612 -0.455174 -0.449449 -0.434105 -0.428115 -0.426948 -0.421684 -0.420615 -0.413008 -0.408098 -0.403910 -0.399616 -0.393739 -0.388888 -0.386713 -0.379545 -0.364207 -0.358323 -0.355214 -0.351979 -0.349713 -0.347953 -0.344358 -0.342670 -0.339841 -0.332821 -0.330312 -0.328167 -0.323534 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0.424563 0.427499 0.432589 0.440994 0.446475 0.450989 0.457401 0.461862 0.471416 0.477093 0.479566 0.485005 0.489506 0.490755 0.498831 0.503758 0.509699 0.513860 0.523656 0.526463 0.540695 0.545461 0.551292 0.565768 0.588919 0.594318 0.603094 0.604672 0.612101 0.618379 0.625612 0.632074 0.636127 0.643579 0.649843 0.662887 0.667768 0.670846 0.677413 0.678982 0.700593 0.717759 0.725773 0.730417 0.740059 0.743823 0.754927 0.767060 0.779652 0.790560 0.795578 0.801301 0.804594 0.806201 0.807486 0.814897 0.824683 0.828020 0.840031 0.848364 0.854756 0.861960 0.865523 0.874370 0.887487 0.895174 0.896687 0.903436 0.919733 0.923487 0.935239 0.937238 0.955377 0.959803 0.967432 0.971405 0.989257 1.015612 1.026243 1.035331 1.037077 1.045793 1.054757 1.069384 1.085968 1.099644 1.110031 1.125520 1.132476 1.142042 1.147809 1.157369 1.175125 1.182546 1.220265 1.241284 1.286649 1.291213 1.325692 1.328917 1.338650 1.369389 1.405762 1.426884 1.460728 1.475457 1.511043 1.538664 1.562470 1.591477 1.669905 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13251 0.85920 0.97134 0.86570 1.26989 1.03774 1.06980 0.42326 0.39019 0.26261 1.13238 0.85936 0.95698 0.88390 1.18798 0.99618 1.25866 0.40851 0.20630 0.50728 1.13253 0.85917 0.97449 0.86376 1.30534 1.04720 1.01689 0.44644 0.22070 0.37317 1.13254 0.85914 0.97749 0.85320 1.05811 1.29389 1.02197 0.22317 0.43972 0.37334 1.13239 0.85935 0.95627 0.88821 1.26043 1.01571 1.16380 0.51323 0.22991 0.39894 1.13255 0.85913 0.97986 0.85151 1.01674 1.27143 1.08348 0.36941 0.41064 0.24152 1.15908 0.83121 0.81275 0.74212 0.94684 1.19795 0.97531 0.11858 0.47278 0.17479 1.15914 0.83112 0.81905 0.73606 0.93818 1.19782 0.98037 0.12004 0.49169 0.14440 1.15905 0.83122 0.81924 0.73684 0.98529 0.98015 1.17712 0.13632 0.17560 0.45712 1.15966 0.83042 0.87913 0.71388 1.05987 0.96330 0.93797 0.19666 -0.01510 0.31060 1.15905 0.83138 0.81904 0.73004 0.97047 0.98960 1.19956 0.22143 0.17870 0.52334 1.17436 0.81395 0.74923 0.42045 0.89908 0.90873 0.78640 -0.13416 -0.27389 0.21754 1.17426 0.81418 0.72675 0.71030 0.83949 0.94575 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1.17441 0.81394 0.75325 0.58777 0.92414 0.74812 0.92923 0.06602 0.21187 0.16428 1.17439 0.81401 0.75100 0.55365 0.92552 0.77747 0.90571 0.09297 0.22997 0.11340 1.17450 0.81399 0.78681 0.28823 0.86806 0.87860 0.75165 0.19515 0.07535 0.19031 1.17443 0.81441 0.78408 0.16858 0.83596 0.89608 0.79956 0.07803 0.15439 0.16476 1.17470 0.81385 0.81215 0.24483 0.83701 0.87372 0.70578 0.08320 0.10830 0.18870 1.17470 0.81397 0.81264 0.22884 0.70949 0.89083 0.81532 0.17534 0.10844 0.05978 0.51312 0.24878 0.51149 0.26564 0.49317 0.18574 0.50766 0.20507 0.49641 0.20125 0.51352 0.22682 0.51397 0.25614 0.49926 0.21451 0.50799 0.24510 0.49632 0.20824 0.51711 0.24364 0.51535 0.26532 0.49398 0.20072 0.50996 0.21967 0.51786 0.27024 0.49286 0.19422 0.48194 0.15802 0.47121 0.14175 0.47257 0.14786 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.282239 -0.397519 -0.239677 -0.232583 -0.418239 -0.216284 -0.431415 -0.417858 -0.457958 -0.036391 -0.622612 0.438302 -0.501751 0.057851 0.416336 -0.110708 -0.558071 0.486654 -0.346421 -0.400949 0.269626 -0.525465 -0.369931 -0.444652 0.202103 -0.373018 -0.338100 -0.022654 0.129711 0.157761 0.210641 0.238104 0.222862 0.321082 0.287270 0.302333 0.259656 0.229887 0.286229 0.246906 0.295446 0.239255 0.219330 0.305299 0.270369 0.211902 0.312926 0.360040 0.387042 0.379572 0.00000 2.77516526e+00 -3.03568256e+00 2.11636234e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0538 -7.7159 5.3793 11.7570 -172.9667 -169.4562 -181.4275 -69.8147 -16.8709 -9.9057 1.6501 5.1606 -6.8107 -69.8147 -16.8709 -9.9057 831.9171 -38.0884 7.1083 -80.5179 -569.5678 245.2233 27.5104 25.7753 26.3646 -4.9541 -33201.2270 -1791.1183 -990.7009 -4562.7209 614.9993 -749.0604 52.0055 108.7264 176.7641 -6065.2373 -6624.9147 -542.4733 -450.6164 -73.7024 -133.8124 0 -1496.8538211 6.512E-9 1.825E-5 1.2268332,3.8367689,-5.0636021,-51.9055302,-12.5431255,-7.3646349 C01 [X(C20H19N5O6)] 2.7751653 -3.0356826 2.1163623 @ 0.000018522 -0.000001277 0.000033827 -0.000024422 -0.000018032 0.000012637 -0.000001233 0.000002235 -0.000004830 -0.000025295 -0.000000138 0.000005522 -0.000002657 0.000027351 -0.000056569 -0.000000061 0.000004798 -0.000040553 0.000002492 0.000018436 0.000003407 0.000007751 -0.000030737 0.000016040 0.000010130 0.000009731 0.000008422 -0.000002911 0.000000903 0.000006954 0.000005407 -0.000003977 -0.000006811 0.000005850 0.000015701 -0.000004878 0.000002660 -0.000015294 -0.000003323 0.000008145 -0.000008591 -0.000001369 0.000001034 0.000011741 0.000002254 -0.000046623 -0.000026721 -0.000004705 -0.000009114 -0.000005194 -0.000000601 -0.000005569 -0.000019041 -0.000009962 0.000008558 -0.000014662 0.000000353 -0.000013117 -0.000002155 0.000000803 0.000036209 0.000020109 -0.000015296 0.000035832 0.000040749 0.000011933 0.000012055 0.000002070 0.000002940 -0.000000646 0.000006806 -0.000000230 -0.000033333 0.000002618 -0.000055023 -0.000035927 -0.000007964 0.000006975 0.000003377 -0.000012077 0.000020210 -0.000000245 -0.000000190 0.000006922 -0.000010175 -0.000007782 -0.000018495 0.000047424 0.000048414 -0.000038323 -0.000000258 -0.000049184 0.000109081 0.000004649 -0.000001181 0.000000234 0.000002368 -0.000000372 0.000009837 -0.000003446 -0.000000310 0.000018104 0.000000752 0.000000483 -0.000001880 -0.000000487 0.000005222 -0.000001297 -0.000001429 0.000001796 0.000001487 0.000002207 -0.000001702 0.000001751 -0.000004491 -0.000000962 -0.000016628 -0.000001662 -0.000002102 -0.000006567 0.000010384 0.000014108 0.000006162 -0.000007175 0.000002056 -0.000000340 0.000002592 -0.000000971 -0.000000778 -0.000002988 -0.000000593 0.000000407 0.000008566 -0.000000199 -0.000003740 -0.000013485 0.000001893 -0.000009779 0.000002465 -0.000003385 0.000010610 0.000001597 0.000002657 0.000003766 0.000006741 -0.000000470 -0.000002416 -0.000001018 -0.000004613 0.000003757 406.2438999999997 AuxInfo=1/0/N:19,26,27,23,24,20,17,22,13,12,21,18,14,15,16,31,25,28,30,29,11,7,8,9,10,5,6,1,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,25.2,27.1,28.1,29.1,31.1/rA:50O1OO1O1OO1NNNN2NC3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7s12;;s9s14;s8;s12s14;s7;s12;s15s19;;s16;s18;s18;s1s8s21;s21s23;s21s24;s3s10s14;s9s10s11;s2s4s16;s5s6s22;s13;s13;s16;s17;s7;s19;s20;s22;s22;s8;s23;s24;s9;s26;s27;s11;s11;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000299867 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H19N5O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 406.2438999999997 0 1 AuxInfo=1/0/N:19,26,27,23,24,20,17,22,13,12,21,18,14,15,16,31,25,28,30,29,11,7,8,9,10,5,6,1,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,25.2,27.1,28.1,29.1,31.1/rA:50O1OO1O1OO1NNNN2NC3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7s12;;s9s14;s8;s12s14;s7;s12;s15s19;;s16;s18;s18;s1s8s21;s21s23;s21s24;s3s10s14;s9s10s11;s2s4s16;s5s6s22;s13;s13;s16;s17;s7;s19;s20;s22;s22;s8;s23;s24;s9;s26;s27;s11;s11;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31885.inp" -scrdir="/scratch/" chk=000299867-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 000299867 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 16 16 16 16 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000031 0.094952 0.024419 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.304981e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2655.7419538328 348 820 348 111 111 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.2438999999997 AuxInfo=1/0/N:19,26,27,23,24,20,17,22,13,12,21,18,14,15,16,31,25,28,30,29,11,7,8,9,10,5,6,1,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,25.2,27.1,28.1,29.1,31.1/rA:50O1OO1O1OO1NNNN2NC3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7s12;;s9s14;s8;s12s14;s7;s12;s15s19;;s16;s18;s18;s1s8s21;s21s23;s21s24;s3s10s14;s9s10s11;s2s4s16;s5s6s22;s13;s13;s16;s17;s7;s19;s20;s22;s22;s8;s23;s24;s9;s26;s27;s11;s11;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.627297 0.000000 12.311704 13.355359 0.000000 4.624975 2.320335 15.562626 0.000000 5.519555 5.910051 15.353733 5.283018 0.000000 3.973365 5.394437 15.113060 4.785325 2.323217 0.000000 6.494104 8.036484 6.247866 9.975408 9.193707 8.884876 0.000000 2.324976 2.694599 12.504113 3.693179 4.022734 3.478327 6.540695 0.000000 12.758914 14.449144 4.103282 16.388139 14.833883 14.744064 6.441781 12.871822 0.000000 13.557633 14.877087 2.341593 16.985173 16.097347 15.973073 7.185855 13.685656 2.413740 0.000000 15.032125 16.558745 4.672410 18.561212 17.093805 17.075091 8.638009 15.104653 2.366615 2.330969 0.000000 8.673680 10.390154 4.298418 12.376466 11.504817 11.134194 2.463410 8.964092 4.244016 4.948318 6.406138 0.000000 7.251784 8.981288 5.281644 10.984205 10.475639 9.961394 1.471220 7.653631 5.766131 6.323831 7.908357 1.522185 0.000000 11.093723 12.573897 2.416945 14.637225 13.758669 13.531459 4.753371 11.285905 2.425206 2.487179 4.154468 2.461206 3.862072 0.000000 11.382316 13.085859 3.689666 15.036669 13.657032 13.490173 5.068890 11.539941 1.409116 2.859597 3.666661 2.835420 4.357438 1.422067 0.000000 2.794771 2.445495 13.915334 2.472737 3.685886 2.960398 7.982552 1.456831 14.316549 15.132191 16.557019 10.392375 9.058224 12.727651 12.983029 0.000000 9.786287 11.242580 2.890944 13.329135 12.724823 12.402087 3.564173 10.040589 3.717917 3.790420 5.570015 1.408197 2.555703 1.415625 2.444319 11.469524 0.000000 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11.189585 10.034218 13.529426 13.524457 2.533632 12.406678 7.564455 11.208496 12.416708 5.054973 1.516027 7.420652 6.560965 3.998395 6.280313 5.252967 14.837495 15.870660 3.842379 0.000000 7.387457 8.837155 4.949370 10.950905 10.958635 10.398707 2.144253 7.833864 6.233415 6.374328 8.201079 2.166947 1.110873 4.050072 4.856755 9.207382 2.636758 2.966686 3.463896 4.630301 5.479793 10.276440 3.187503 4.263656 6.877643 4.535961 5.341466 5.032301 6.823630 9.723957 10.436126 0.000000 6.884787 9.011850 5.985693 10.923216 10.384879 9.653817 2.102233 7.589287 6.217006 6.930670 8.405741 2.161956 1.108671 4.484844 4.832234 8.941151 3.272453 2.740619 2.839783 4.167835 5.131690 9.946909 2.755054 4.115099 6.502585 4.098821 5.110405 5.752221 7.084075 9.689982 9.862223 1.782248 0.000000 2.299035 3.035712 14.196936 2.846313 4.024121 2.607609 8.229681 2.056546 14.537094 15.403014 16.814535 10.562821 9.197067 12.958087 13.190039 1.110693 11.684788 6.840624 10.872084 12.211182 3.976689 2.180954 6.274659 6.183639 2.501958 4.916487 4.805655 14.176432 15.528425 2.130006 2.671495 9.365844 8.946918 0.000000 9.785123 11.012257 2.537969 13.179143 13.005930 12.641331 3.849314 10.064548 4.571796 4.101052 6.153579 2.192451 2.800749 2.148273 3.420760 11.469272 1.096151 5.059585 3.447804 3.924912 7.771627 12.459462 5.563277 6.158916 9.206832 6.928836 7.410706 2.702894 4.788552 11.955420 12.614889 2.419536 3.565443 11.702780 0.000000 7.160628 8.423947 6.063397 10.348250 9.324879 9.264412 1.020652 6.909160 6.085371 6.858797 8.229537 2.573571 2.131924 4.537690 4.784471 8.365811 3.517602 2.076989 3.007133 4.141380 4.812595 9.089962 3.370835 2.605360 6.293971 4.530916 4.000602 5.767515 6.955307 9.106611 9.117521 2.744354 2.955196 8.719706 3.880647 0.000000 8.400334 10.565188 6.185073 12.286998 10.555444 10.224050 2.905209 8.662096 4.629984 6.195080 6.995787 2.180093 2.741100 3.925052 3.430717 10.056182 3.428258 3.897478 1.096120 2.168278 6.413797 10.721164 4.641982 4.688417 7.814185 5.844788 5.888043 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10.669102 2.401860 13.324421 13.075225 0.000000 15.745000 17.158070 4.719441 19.209850 17.913990 17.898785 9.327018 15.814344 3.272986 2.476876 1.017709 7.085239 8.553951 4.711660 4.467276 17.268637 6.109429 10.718607 6.902538 5.723718 13.585796 17.975757 11.525185 11.510171 15.075815 12.918120 12.905204 3.888531 2.042194 17.968612 17.862776 8.739350 9.087556 17.544163 6.549235 8.918003 7.865303 5.944176 19.056400 17.693426 15.413353 11.159904 11.108770 3.582132 13.603663 13.537460 1.761075 0.000000 4.455256 0.996005 13.840076 2.396976 6.714842 6.225488 8.774233 3.689174 15.152007 15.459027 17.213679 11.080107 9.661468 13.202441 13.787578 3.306928 11.857701 7.518992 11.793506 13.133855 5.184604 4.374955 7.039959 6.943747 4.253158 5.923534 5.805581 14.131514 15.876640 1.960645 5.738436 9.426541 9.719034 3.822059 11.552196 9.157938 11.383990 13.752649 4.450883 4.505561 3.789712 7.722618 7.600510 15.659345 5.838701 5.693791 17.693259 17.775792 0.000000 5.913336 6.751735 15.612748 6.126646 0.996211 2.397579 9.424970 4.686451 14.849204 16.238930 17.126331 11.646708 10.677784 13.901600 13.706085 4.430779 12.915506 8.288318 11.436310 12.513307 6.211196 3.273272 8.378081 7.187800 5.478716 7.433950 6.081797 15.264530 16.027002 5.737062 1.968401 11.241468 10.525048 4.590521 13.269015 9.564766 10.527866 12.525733 3.766151 3.421786 4.888034 9.346287 7.373315 14.864661 7.782541 5.318420 17.177792 17.979392 7.584641 0.000000 C20H19N5O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.2438999999997 AuxInfo=1/0/N:19,26,27,23,24,20,17,22,13,12,21,18,14,15,16,31,25,28,30,29,11,7,8,9,10,5,6,1,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,25.2,27.1,28.1,29.1,31.1/rA:50O1OO1O1OO1NNNN2NC3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s7s12;;s9s14;s8;s12s14;s7;s12;s15s19;;s16;s18;s18;s1s8s21;s21s23;s21s24;s3s10s14;s9s10s11;s2s4s16;s5s6s22;s13;s13;s16;s17;s7;s19;s20;s22;s22;s8;s23;s24;s9;s26;s27;s11;s11;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4264679 0.0327984 0.0315270 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= 25200 NPrTT= 131013 LenC2= 16251 LenP2D= 49719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 5.12D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 313 313 313 313 313 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1496.17468458744 -1496.02509751354 0.149587073900 -1495.85083495352 0.174262560027 -1495.87514787043 -0.024312916916 -1496.81794270362 -0.942794833188 -1496.82701349252 -0.009070788903 -1496.84775251689 -0.020739024371 -1496.85302196482 -0.005269447926 -1496.85362113411 -0.000599169289 -1496.85375163759 -0.000130503481 -1496.85378258480 -0.000030947210 -1496.85378935388 -0.000006769081 -1496.85375624169 0.000033112195 -1496.85376094431 -0.000004702627 -1496.85375629112 0.000004653191 -1496.85376614490 -0.000009853781 -1496.85376634285 -0.000000197947 -1496.85376634916 -0.000000006316 -1496.85376634951 -0.000000000344 -1496.85376634961 -0.000000000100 -1496.85376634957 0.000000000038 -1496.85376635 21 1.489986392452e+03 -8.809140589348e+03 3.166558476713e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386710 IEndB= 386710 NGot= 939524096 MDV= 939275479 LenX= 939275479 LenY= 939153934 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523244 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= 520000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.63D-14 1.00D-09 XBig12= 9.78D+02 1.91D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.63D-14 1.00D-09 XBig12= 2.88D+02 3.73D+00. 150 vectors produced by pass 2 Test12= 2.63D-14 1.00D-09 XBig12= 1.15D+00 1.33D-01. 150 vectors produced by pass 3 Test12= 2.63D-14 1.00D-09 XBig12= 7.47D-04 2.51D-03. 126 vectors produced by pass 4 Test12= 2.63D-14 1.00D-09 XBig12= 2.04D-07 3.04D-05. 24 vectors produced by pass 5 Test12= 2.63D-14 1.00D-09 XBig12= 2.21D-11 3.18D-07. 3 vectors produced by pass 6 Test12= 2.63D-14 1.00D-09 XBig12= 4.32D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 753 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 304.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 487.500 14.786 245.998 -21.366 -5.671 180.788 751.059 34.838 515.502 -62.654 -22.315 380.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7441.500S 2018-04-19T15:06:41.000+02:00 -18.82192 -18.81780 -18.77630 -18.77323 -18.72678 -18.72463 -14.07976 -14.04878 -14.02766 -14.02548 -13.99187 -10.04646 -10.04572 -10.04542 -9.99600 -9.99506 -9.98639 -9.96845 -9.95983 -9.95309 -9.93806 -9.93668 -9.93504 -9.93394 -9.93255 -9.92545 -9.91743 -9.91065 -9.90970 -9.90672 -9.90541 -1.02874 -1.02320 -0.95904 -0.94758 -0.94389 -0.93900 -0.92769 -0.87192 -0.86902 -0.84953 -0.82284 -0.80109 -0.77543 -0.73670 -0.72475 -0.70986 -0.68539 -0.68283 -0.65871 -0.64238 -0.61119 -0.60639 -0.58528 -0.58403 -0.57405 -0.55361 -0.54524 -0.54357 -0.53447 -0.52809 -0.50182 -0.49854 -0.48823 -0.48151 -0.46376 -0.45761 -0.45517 -0.44945 -0.43410 -0.42811 -0.42693 -0.42168 -0.42061 -0.41301 -0.40810 -0.40391 -0.39962 -0.39374 -0.38889 -0.38671 -0.37954 -0.36421 -0.35832 -0.35521 -0.35197 -0.34971 -0.34795 -0.34435 -0.34266 -0.33984 -0.33282 -0.33031 -0.32817 -0.32353 -0.30331 -0.29446 -0.28483 -0.28213 -0.26692 -0.25257 -0.24922 -0.24045 -0.23231 -0.22996 -0.22780 -0.21394 -0.21347 -0.19831 -0.19401 -0.17987 -0.08559 -0.06713 -0.06417 -0.05897 -0.05101 -0.04206 -0.03465 0.00575 0.02097 0.02361 0.02789 0.03547 0.04685 0.05749 0.05885 0.06930 0.08411 0.08798 0.09470 0.10146 0.10789 0.10881 0.11540 0.11855 0.12058 0.12258 0.13176 0.13551 0.14011 0.14348 0.14670 0.15546 0.15881 0.16394 0.16778 0.17002 0.17392 0.17570 0.18647 0.18903 0.19842 0.20456 0.20606 0.21084 0.21304 0.22363 0.22999 0.23078 0.24021 0.24606 0.25362 0.25723 0.26010 0.26356 0.26730 0.27587 0.27758 0.28021 0.28472 0.29018 0.29384 0.29522 0.30142 0.30313 0.30599 0.31486 0.31653 0.32447 0.32521 0.33106 0.33572 0.33885 0.34013 0.34751 0.35108 0.35712 0.36010 0.36290 0.36969 0.37177 0.37538 0.38140 0.38774 0.39223 0.39441 0.39666 0.39809 0.40525 0.40748 0.41055 0.41445 0.41768 0.42457 0.42752 0.43260 0.44101 0.44648 0.45100 0.45740 0.46186 0.47143 0.47710 0.47955 0.48502 0.48951 0.49076 0.49883 0.50377 0.50968 0.51387 0.52365 0.52646 0.54071 0.54546 0.55129 0.56578 0.58892 0.59433 0.60311 0.60467 0.61209 0.61838 0.62562 0.63208 0.63613 0.64355 0.64985 0.66289 0.66775 0.67084 0.67743 0.67901 0.70061 0.71775 0.72577 0.73041 0.74005 0.74381 0.75494 0.76705 0.77966 0.79056 0.79557 0.80129 0.80460 0.80623 0.80749 0.81491 0.82471 0.82803 0.84004 0.84835 0.85475 0.86195 0.86553 0.87438 0.88748 0.89518 0.89670 0.90345 0.91975 0.92350 0.93526 0.93724 0.95538 0.95981 0.96746 0.97142 0.98927 1.01562 1.02625 1.03535 1.03709 1.04583 1.05475 1.06939 1.08597 1.09967 1.11010 1.12552 1.13247 1.14208 1.14780 1.15737 1.17512 1.18255 1.22026 1.24123 1.28666 1.29122 1.32577 1.32895 1.33865 1.36937 1.40578 1.42689 1.46076 1.47547 1.51102 1.53866 1.56247 1.59147 1.66990 1.70558 1.71605 1.74670 22.27334 22.30224 22.34404 22.40181 22.44190 22.49698 22.51340 22.54901 22.57038 22.57347 22.57392 22.59021 22.62445 22.63270 22.66864 22.67234 22.69989 22.72665 22.77365 22.78819 31.41710 31.47412 31.52438 31.52961 31.53540 41.43331 41.44759 41.52505 41.52798 41.57615 41.58214 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.282122 -0.397522 -0.239720 -0.232576 -0.418249 -0.216267 -0.431395 -0.417842 -0.458160 -0.036579 -0.622605 0.438269 -0.501635 0.057763 0.416659 -0.110407 -0.558217 0.486546 -0.346390 -0.400930 0.269504 -0.525535 -0.370007 -0.444494 0.201861 -0.372875 -0.338114 -0.022533 0.129979 0.157702 0.210630 0.238076 0.222843 0.321041 0.287260 0.302332 0.259648 0.229838 0.286233 0.246908 0.295444 0.239243 0.219296 0.305298 0.270305 0.211930 0.312919 0.360026 0.387041 0.379580 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 29 30 31 O O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C -0.282122 -0.010481 -0.239720 -0.232576 -0.038670 -0.216267 -0.129063 -0.122398 -0.152862 -0.036579 0.050340 0.438269 -0.040716 0.057763 0.416659 0.210635 -0.270958 0.486546 -0.086742 -0.171092 0.269504 0.007606 -0.130764 -0.225198 0.201861 -0.102571 -0.126184 -0.022533 0.129979 0.157702 0.210630 0.00000 2.71308271e+00 3.48215212e+00 -1.38173834e+00 4.87499863e+02 1.47860599e+01 2.45998109e+02 -2.13656399e+01 -5.67140680e+00 1.80787755e+02 -7.8297 -4.0461 -0.7560 -0.0007 -0.0004 0.0013 4.3653 7.2305 15.9599 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.1629 7.0792 15.9546 23.7445 28.7383 31.0210 37.1189 45.1083 58.8558 67.2980 80.7147 90.4439 108.9715 126.2407 143.2433 152.9821 166.8101 189.9550 207.3256 214.4049 241.9101 252.4360 272.3562 291.1001 310.7999 326.8795 342.6449 352.7439 358.0179 408.7911 412.0168 421.1865 426.7299 439.7729 457.6070 478.8802 487.6372 494.1589 509.5846 523.2432 529.6683 545.9043 554.4791 555.5474 567.2707 572.5966 589.4096 601.5612 627.2728 632.5950 633.2359 661.5713 667.6392 683.7588 688.7090 695.3577 698.4458 728.8131 754.9474 784.6810 809.1398 811.2864 821.7632 831.2044 835.8812 841.9274 852.5217 892.5258 897.0762 928.1578 939.3266 941.5176 965.2527 972.5508 982.0142 993.7878 997.1634 1020.9974 1027.8143 1066.3084 1077.2566 1086.6740 1102.7594 1115.1204 1131.8516 1148.3169 1159.1676 1193.7073 1197.0065 1197.9079 1212.4337 1225.1748 1258.1889 1264.5600 1270.6078 1273.1149 1282.3809 1285.3437 1311.8657 1315.0316 1333.5984 1340.8200 1356.5273 1363.1292 1370.7447 1406.5924 1412.6851 1435.3655 1442.6270 1463.5491 1470.5358 1473.7421 1489.3374 1496.6388 1528.2821 1564.3740 1569.6684 1586.6999 1599.2942 1604.3929 1630.8758 1636.9673 1639.2991 1646.1882 1676.4480 2943.8193 2981.8104 2994.4051 3009.6465 3079.0158 3109.6614 3122.2360 3134.0800 3142.5782 3146.7737 3148.5668 3166.8723 3510.3355 3512.7883 3538.5233 3550.2991 3555.1901 3558.8977 3701.9800 7.2392 7.4945 6.4456 6.5976 9.8018 6.9927 5.9282 7.7386 5.9462 6.3680 5.4074 6.3528 4.8805 7.1473 5.1547 5.8996 4.9046 6.1608 3.3854 5.2828 4.1413 1.3116 4.7601 5.5353 3.9859 4.8585 4.3258 3.9359 3.7289 5.1578 2.9677 4.2694 2.7622 1.7122 3.2838 5.4919 2.7904 2.6780 2.4674 2.1005 1.1642 2.9116 4.1989 4.5716 3.0607 1.3433 6.2791 2.0448 3.3498 2.3222 5.7052 3.0985 2.2554 3.0584 3.6001 8.4227 5.5455 5.7154 4.6177 4.9963 1.7340 2.2607 2.1046 5.1518 1.7295 4.3405 4.4081 2.3098 4.3615 4.5029 1.3979 1.3841 1.3680 3.6181 1.3965 1.7898 2.8957 2.1217 3.0002 2.3938 2.9797 4.0689 2.5122 2.2248 1.4337 1.4226 2.0547 1.2303 2.1241 1.3292 1.2869 1.9530 1.4239 1.6543 2.4772 2.0098 1.6405 2.0188 1.6108 1.9425 1.4728 2.0328 1.8126 1.8951 3.5201 6.1203 3.6579 3.3963 1.2040 4.2739 1.8814 1.7932 1.5500 1.6811 3.2615 5.0000 6.7078 2.2608 6.1198 3.2583 5.9056 6.8240 2.4840 9.6033 8.7213 1.0615 1.0808 1.0994 1.0613 1.0995 1.0862 1.0882 1.0964 1.0921 1.0873 1.0966 1.0961 1.0639 1.0640 1.0756 1.0474 1.0770 1.0770 1.1052 0.0001 0.0002 0.0010 0.0022 0.0048 0.0040 0.0048 0.0093 0.0121 0.0170 0.0208 0.0306 0.0341 0.0671 0.0623 0.0813 0.0804 0.1310 0.0857 0.1431 0.1428 0.0492 0.2080 0.2764 0.2268 0.3059 0.2992 0.2885 0.2816 0.5078 0.2968 0.4462 0.2964 0.1951 0.4051 0.7420 0.3909 0.3853 0.3775 0.3388 0.1924 0.5112 0.7606 0.8313 0.5803 0.2595 1.2852 0.4360 0.7766 0.5475 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