Gaussian 09 GINC-KIMIK2022 CBGUSER 000277980 EM64L-G09RevD.01 25-Mar-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 320.22089999999974 0 1 AuxInfo=1/0/N:12,13,10,11,21,22,23,24,19,18,15,20,9,25,16,17,14,6,7,5,4,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(24,25)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,24.1,25.1/rA:43O1O1NN2N2NN2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s3;s9;s9;s10;s11s12;s3s5;s3s4;s4s14;s6s7s16;s5s7;s6;s19;s20;s20;s21;s22;s8s23s24;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s6;s18;s19;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14998.inp" -scrdir="/scratch/" chk=000277980.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 000277980 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 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 16 18 19 19 19 20 20 21 21 22 22 23 23 24 24 8 8 9 14 15 15 16 14 18 17 19 36 17 18 25 10 11 26 12 27 28 13 29 30 13 31 32 33 34 16 35 17 37 20 38 39 21 22 23 40 24 41 25 42 25 43 1.2204 1.2209 1.4822 1.3968 1.4337 1.3389 1.4019 1.3784 1.3533 1.3783 1.478 1.0216 1.3761 1.3772 1.4787 1.5451 1.5451 1.121 1.5383 1.1 1.109 1.5383 1.1091 1.0999 1.5439 1.1032 1.1036 1.1036 1.1032 1.4423 1.0813 1.4308 1.104 1.5133 1.1155 1.1226 1.4038 1.4034 1.3935 1.0958 1.3947 1.09 1.4042 1.0958 1.4033 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 14 15 14 17 17 19 17 1 1 2 3 3 3 10 10 11 9 9 9 12 12 27 9 9 9 13 13 29 10 10 10 13 13 31 11 11 11 12 12 33 3 3 5 3 3 4 4 4 14 6 6 7 5 5 7 6 6 6 20 20 38 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 8 8 23 3 3 3 4 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 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 14 15 15 16 18 19 36 36 18 2 25 25 10 11 26 11 26 26 12 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 5 16 16 4 35 35 14 17 17 7 16 16 7 37 37 20 38 39 38 39 39 21 22 22 23 40 40 24 41 41 25 42 42 25 43 43 23 24 24 128.304 125.7476 105.9482 105.6021 113.8039 122.3149 118.0402 117.1938 118.5702 124.709 117.6903 117.6007 112.4075 112.4107 106.9637 105.3806 109.8481 109.8449 104.9965 112.0399 110.778 112.4436 110.1201 106.5347 105.0006 110.7781 112.0319 110.119 112.4479 106.5353 107.2803 110.9702 110.6222 110.7084 110.9842 106.3232 107.2834 110.6174 110.9764 110.976 110.7074 106.3276 130.539 105.7973 123.6629 112.4957 121.6915 125.8128 110.1566 132.4465 117.3969 120.6576 120.4965 118.7834 127.7575 116.9828 115.259 111.2828 107.9872 109.88 111.5278 110.07 105.9338 119.6037 120.1774 120.2188 120.1781 119.6882 120.1331 120.1089 120.3813 119.5097 119.1161 121.0355 119.8484 119.161 121.0221 119.8168 119.4261 119.3571 121.2169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 15 15 15 9 9 15 15 9 9 14 14 16 16 15 15 18 18 14 14 19 19 36 36 17 17 17 36 36 36 18 18 17 17 1 1 2 2 3 3 3 11 11 11 26 26 26 3 3 3 10 10 10 26 26 26 9 9 9 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 3 3 5 5 4 4 14 14 6 6 38 38 39 39 19 19 22 22 19 19 21 21 20 20 40 40 20 20 41 41 21 21 42 42 22 22 43 43 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 16 16 14 14 18 18 17 17 17 17 19 19 19 19 19 19 17 17 18 18 25 25 25 25 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 10 11 26 10 11 26 5 16 5 16 4 35 4 35 3 35 14 17 3 16 7 37 7 16 7 16 20 38 39 20 38 39 6 16 5 37 23 24 23 24 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 4 17 4 17 6 7 6 7 21 22 21 22 21 22 23 40 23 40 24 41 24 41 25 42 25 42 25 43 25 43 8 24 8 24 8 23 8 23 59.5469 -59.1623 -179.8066 -120.2878 121.0029 0.3586 -0.2987 -179.9645 179.5619 -0.104 179.937 -0.0677 0.0719 -179.9329 -0.005 180.0 -0.0632 179.8978 -179.288 0.3257 0.02 179.7107 -8.5759 174.3345 -170.3013 12.6091 -90.1135 147.1675 32.0596 71.7575 -50.9615 -166.0694 -175.2435 1.8953 -1.1672 179.1376 0.0621 -179.9616 -179.9612 0.0151 -153.5673 84.0994 -34.7165 -30.8075 -153.1407 88.0434 87.4619 -34.8714 -153.6873 153.546 34.694 -84.1174 30.7882 -88.0638 153.1248 -87.4834 153.6646 34.8532 18.9913 -102.0613 140.1749 141.0624 20.0098 -97.7539 -100.3008 138.6466 20.8828 -18.9416 -140.1144 102.1155 100.3525 -20.8203 -138.5904 -141.0081 97.8191 -19.951 -0.0314 120.9152 -121.258 121.1862 -117.8672 -0.0404 -120.9867 -0.0401 117.7867 0.1071 -179.8604 -179.5878 0.4447 -4.3846 178.4719 175.5741 -1.5694 80.1307 -99.7652 -159.2108 20.8933 -41.9324 138.1717 -179.9305 -0.2102 -0.0346 179.6857 -179.9794 0.012 0.1253 -179.8833 -0.0867 179.9345 -179.8057 0.2155 -0.0918 179.9556 179.9168 -0.0358 -179.9035 0.1207 0.0756 -179.9003 179.9928 -0.0313 -0.054 179.9219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 13680 LenP2D= 42613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.92D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00183 0.00366 0.00509 0.00613 0.00674 0.00957 0.01104 0.01458 0.01649 0.01656 0.01707 0.01736 0.01803 0.01959 0.01986 0.02011 0.02033 0.02059 0.02093 0.02098 0.02110 0.02123 0.02226 0.02254 0.02861 0.03792 0.04098 0.04107 0.04349 0.04554 0.04937 0.04983 0.05045 0.05282 0.05454 0.05620 0.05837 0.06100 0.06224 0.06686 0.06838 0.06871 0.07236 0.07238 0.08697 0.09464 0.09693 0.10086 0.11258 0.13219 0.13650 0.15357 0.15786 0.15947 0.15997 0.16007 0.16034 0.16164 0.19720 0.20467 0.21364 0.21909 0.22366 0.22922 0.23229 0.23287 0.23928 0.24736 0.24850 0.24956 0.25014 0.25067 0.25244 0.25447 0.25926 0.26305 0.26586 0.27465 0.28082 0.28799 0.29721 0.31259 0.31492 0.31875 0.32116 0.32705 0.32790 0.32920 0.33283 0.33296 0.33315 0.33339 0.33425 0.33682 0.33701 0.34081 0.34175 0.34233 0.34423 0.34813 0.34930 0.35221 0.35897 0.38952 0.39938 0.41568 0.41954 0.42863 0.44135 0.44610 0.45191 0.45334 0.46303 0.47285 0.47777 0.48732 0.49298 0.50245 0.52784 0.54457 0.76855 0.95122 RFO step: Lambda=-6.30657858D-08. 1 2 0.00140996 0.00000084 0.00000059 0.00000023 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 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 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 2.44173 2.44228 2.79431 2.64731 2.65199 2.54586 2.65544 2.58949 2.57777 2.59735 2.77073 1.93214 2.59502 2.58957 2.80075 2.93312 2.93224 2.09390 2.93914 2.08605 2.08698 2.93684 2.08702 2.08610 2.97175 2.08859 2.08532 2.08536 2.08907 2.68902 2.05663 2.69503 2.06763 2.88073 2.09300 2.09270 2.68342 2.68039 2.65827 2.06880 2.66135 2.07164 2.67066 2.06566 2.66748 2.06562 2.22547 2.20660 1.85110 1.80764 1.95340 2.15357 2.03597 2.09279 2.06752 2.16298 2.06004 2.06017 1.99223 1.99220 1.85163 1.80149 1.91349 1.91258 1.80905 1.96365 1.89092 1.97610 1.93213 1.89011 1.80590 1.89130 1.96439 1.93333 1.97640 1.89059 1.85141 1.93314 1.93644 1.92529 1.95234 1.86641 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0.00002 0.00007 -0.00010 -0.00006 -0.00003 0.00008 0.00000 0.00004 0.00000 -0.00009 0.00001 0.00005 -0.00002 -0.00003 0.00002 0.00002 0.00002 0.00004 -0.00006 -0.00002 0.00009 0.00001 -0.00009 -0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00009 -0.00001 0.00008 0.00000 0.00003 0.00000 0.00022 -0.00004 -0.00011 0.00004 -0.00003 -0.00006 -0.00008 -0.00010 0.00012 -0.00002 0.00008 0.00000 0.00012 -0.00016 0.00014 -0.00010 0.00004 -0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00008 0.00007 -0.00002 0.00003 -0.00001 -0.00005 0.00003 0.00002 0.00000 0.00003 -0.00003 0.00002 -0.00004 -0.00001 0.00012 -0.00021 0.00014 -0.00021 0.00024 -0.00002 0.00003 0.00007 -0.00009 0.00000 0.00008 -0.00007 -0.00002 0.00002 0.00000 0.00002 -0.00009 0.00007 0.00001 -0.00001 0.00000 -0.00032 -0.00034 -0.00034 -0.00001 -0.00004 -0.00003 0.00021 0.00043 -0.00005 0.00017 -0.00015 -0.00049 0.00010 -0.00024 -0.00033 0.00003 0.00044 0.00042 0.00044 0.00018 -0.00013 0.00004 0.00040 0.00010 0.00022 -0.00008 0.00054 0.00041 0.00028 0.00073 0.00060 0.00047 -0.00033 -0.00003 0.00006 -0.00010 -0.00017 -0.00016 -0.00018 -0.00017 -0.00052 -0.00046 -0.00050 -0.00049 -0.00043 -0.00047 -0.00052 -0.00046 -0.00050 -0.00080 -0.00093 -0.00076 -0.00080 -0.00093 -0.00076 -0.00078 -0.00090 -0.00073 0.00155 0.00168 0.00167 0.00148 0.00161 0.00160 0.00150 0.00163 0.00161 0.00173 0.00187 0.00193 0.00181 0.00195 0.00201 0.00174 0.00188 0.00193 -0.00205 -0.00223 -0.00231 -0.00223 -0.00241 -0.00249 -0.00219 -0.00237 -0.00245 -0.00039 -0.00037 -0.00018 -0.00016 0.00039 0.00009 0.00037 0.00007 -0.00066 -0.00048 -0.00062 -0.00044 -0.00051 -0.00033 0.00015 -0.00022 -0.00003 -0.00040 -0.00001 0.00015 0.00017 0.00033 0.00000 -0.00026 0.00037 0.00011 -0.00027 0.00007 -0.00043 -0.00009 -0.00010 -0.00011 0.00016 0.00014 0.00023 0.00024 -0.00010 -0.00009 2.44167 2.44221 2.79428 2.64727 2.65205 2.54580 2.65541 2.58949 2.57775 2.59735 2.77069 1.93215 2.59503 2.58958 2.80082 2.93314 2.93225 2.09389 2.93899 2.08606 2.08699 2.93698 2.08699 2.08611 2.97176 2.08861 2.08533 2.08536 2.08906 2.68905 2.05663 2.69503 2.06763 2.88070 2.09298 2.09272 2.68349 2.68029 2.65820 2.06878 2.66143 2.07164 2.67069 2.06566 2.66739 2.06563 2.22553 2.20659 1.85106 1.80766 1.95342 2.15359 2.03601 2.09273 2.06750 2.16306 2.06004 2.06008 1.99221 1.99223 1.85166 1.80151 1.91347 1.91255 1.80896 1.96364 1.89100 1.97610 1.93216 1.89011 1.80611 1.89126 1.96428 1.93336 1.97637 1.89053 1.85133 1.93304 1.93657 1.92527 1.95242 1.86641 1.85077 1.93946 1.93044 1.95392 1.92434 1.86606 2.25192 1.83647 2.19479 1.98537 2.12113 2.17669 1.94421 2.29958 2.03938 2.09473 2.11533 2.07312 2.23814 2.02771 2.01734 1.98065 1.92431 1.84371 1.91537 1.92055 1.87536 2.10446 2.09949 2.07890 2.10863 2.08165 2.09291 2.11149 2.08788 2.08382 2.07136 2.12861 2.08322 2.06852 2.12995 2.08471 2.07836 2.07736 2.12746 1.03633 -1.03009 -3.13791 -2.10941 2.10736 -0.00046 -0.00123 3.13788 -3.13935 -0.00025 -3.13783 0.00459 0.00034 -3.14042 -0.00028 3.14046 0.00011 3.13480 3.13912 0.00048 -0.00159 3.13861 0.05112 -3.09152 -3.13508 0.00547 -2.08092 2.04563 0.02456 1.10665 -1.04998 -3.07105 -3.13690 0.00571 -0.00157 3.14141 -0.00206 3.13745 3.13869 -0.00498 -2.87047 1.27171 -0.81739 -0.69829 -2.83930 1.35479 1.33850 -0.80251 -2.89161 2.88023 0.82708 -1.26312 0.70806 -1.34509 2.84790 -1.32938 2.90066 0.81046 0.41834 -1.67085 2.54230 2.55107 0.46189 -1.60815 -1.60586 2.58815 0.51811 -0.44390 -2.57101 1.64241 1.57961 -0.54750 -2.61727 -2.57569 1.58039 -0.48938 0.01587 2.13370 -2.07443 2.11012 -2.05523 0.01982 -2.09792 0.01992 2.09497 0.00009 -3.13573 3.13931 0.00348 0.00171 -3.14092 3.13610 -0.00652 0.73655 -2.43331 2.89806 -0.27180 -1.32500 1.78833 3.10751 -0.03338 -0.00615 3.13614 -3.10712 0.03555 0.00662 -3.13389 0.00293 -3.13647 -3.13936 0.00442 -0.00385 -3.14025 3.13667 0.00027 3.13936 -0.00010 -0.00437 3.13937 -3.13891 0.00054 -0.00237 3.13708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.005575 0.001410 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.339639e-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 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 16 18 19 19 19 20 20 21 21 22 22 23 23 24 24 8 8 9 14 15 15 16 14 18 17 19 36 17 18 25 10 11 26 12 27 28 13 29 30 13 31 32 33 34 16 35 17 37 20 38 39 21 22 23 40 24 41 25 42 25 43 1.2921 1.2924 1.4787 1.4009 1.4034 1.3472 1.4052 1.3703 1.3641 1.3745 1.4662 1.0224 1.3732 1.3703 1.4821 1.5521 1.5517 1.108 1.5553 1.1039 1.1044 1.5541 1.1044 1.1039 1.5726 1.1052 1.1035 1.1035 1.1055 1.423 1.0883 1.4262 1.0941 1.5244 1.1076 1.1074 1.42 1.4184 1.4067 1.0948 1.4083 1.0963 1.4133 1.0931 1.4116 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 14 15 14 17 17 19 17 1 1 2 3 3 3 10 10 11 9 9 9 12 12 27 9 9 9 13 13 29 10 10 10 13 13 31 11 11 11 12 12 33 3 3 5 3 3 4 4 4 14 6 6 7 5 5 7 6 6 6 20 20 38 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 8 8 23 3 3 3 4 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 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 14 15 15 16 18 19 36 36 18 2 25 25 10 11 26 11 26 26 12 27 28 27 28 28 13 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 5 16 16 4 35 35 14 17 17 7 16 16 7 37 37 20 38 39 38 39 39 21 22 22 23 40 40 24 41 41 25 42 42 25 43 43 23 24 24 127.5103 126.4291 106.0602 103.5703 111.9215 123.3905 116.6526 119.9083 118.4603 123.9295 118.0313 118.0391 114.1463 114.1448 106.0907 103.218 109.6347 109.5827 103.6509 112.5086 108.3418 113.2222 110.7027 108.2955 103.4702 108.3638 112.5511 110.7714 113.2392 108.3228 106.0781 110.7607 110.9501 110.3112 111.8609 106.9372 106.0344 111.132 110.5978 111.957 110.2541 106.9192 129.0258 105.2207 125.7533 113.7528 121.5364 124.7107 111.396 131.7548 116.8481 120.0224 121.1976 118.78 128.2358 116.1775 115.5867 113.4818 110.2573 105.6377 109.7361 110.0515 107.4423 120.5888 120.2781 119.1134 120.8138 119.2659 119.9203 120.9798 119.6223 119.3979 118.681 121.9594 119.3595 118.5162 122.0424 119.4408 119.0806 119.0245 121.8948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 15 15 15 9 9 15 15 9 9 14 14 16 16 15 15 18 18 14 14 19 19 36 36 17 17 17 36 36 36 18 18 17 17 1 1 2 2 3 3 3 11 11 11 26 26 26 3 3 3 10 10 10 26 26 26 9 9 9 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 3 3 5 5 4 4 14 14 6 6 38 38 39 39 19 19 22 22 19 19 21 21 20 20 40 40 20 20 41 41 21 21 42 42 22 22 43 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 16 16 14 14 18 18 17 17 17 17 19 19 19 19 19 19 17 17 18 18 25 25 25 25 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 10 11 26 10 11 26 5 16 5 16 4 35 4 35 3 35 14 17 3 16 7 37 7 16 7 16 20 38 39 20 38 39 6 16 5 37 23 24 23 24 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 13 31 32 13 31 32 13 31 32 12 33 34 12 33 34 12 33 34 11 33 34 11 33 34 11 33 34 4 17 4 17 6 7 6 7 21 22 21 22 21 22 23 40 23 40 24 41 24 41 25 42 25 42 25 43 25 43 8 24 8 24 8 23 8 59.3952 -59.0004 -179.7696 -120.8597 120.7447 -0.0245 -0.0824 179.7626 -179.8689 -0.024 -179.7757 0.2911 0.0139 -179.9193 0.0029 179.9336 -0.0188 179.587 179.8332 0.0175 -0.0834 179.8273 2.9056 -177.1368 -179.6394 0.3183 -119.2592 117.1824 1.391 63.3649 -60.1936 -175.985 -179.7126 0.3287 -0.0934 179.9954 -0.1086 179.7716 179.8441 -0.2756 -164.4362 72.8897 -46.8046 -39.9812 -162.6553 77.6504 76.7202 -45.9539 -165.6482 165.071 47.4416 -72.3277 40.615 -77.0144 163.2163 -76.1232 166.2474 46.4781 23.8799 -95.8289 145.5678 146.0804 26.3716 -92.2317 -92.0947 148.1965 29.5932 -25.5328 -147.415 93.9926 90.4011 -31.4812 -150.0735 -147.6756 90.4421 -28.1502 1.0266 122.3798 -118.7238 121.0288 -117.618 1.2784 -120.0762 1.277 120.1734 0.0274 -179.643 179.879 0.2086 0.0752 -179.9666 179.6638 -0.378 42.2389 -139.3909 166.0818 -15.5481 -75.8874 102.4827 178.0383 -1.9003 -0.3506 179.7108 -178.0242 2.0282 0.3698 -179.5778 0.168 -179.6916 -179.8937 0.2466 -0.2049 -179.9271 179.7428 0.0206 179.8775 0.0008 -0.2592 179.8642 -179.8595 0.0172 -0.13 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.22089999999974 AuxInfo=1/0/N:12,13,10,11,21,22,23,24,19,18,15,20,9,25,16,17,14,6,7,5,4,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(24,25)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,24.1,25.1/rA:43O1O1NN2N2NN2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s3;s9;s9;s10;s11s12;s3s5;s3s4;s4s14;s6s7s16;s5s7;s6;s19;s20;s20;s21;s22;s8s23s24;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s6;s18;s19;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.162601 0.000000 9.797760 10.428424 0.000000 8.790512 8.989575 2.305817 0.000000 8.865348 9.820223 2.520709 3.646990 0.000000 7.059487 7.132230 4.701189 3.081401 4.243741 0.000000 7.309192 8.040691 4.130732 3.775995 2.451661 2.393236 0.000000 1.220396 1.220917 9.600731 8.336356 8.818119 6.458589 7.082872 0.000000 10.888019 11.661794 1.482189 3.722869 3.213543 6.156775 5.312404 10.796665 0.000000 10.528276 11.538725 2.515973 4.663224 3.406922 6.798021 5.636719 10.605729 1.545087 0.000000 11.892967 12.725013 2.515993 4.666792 3.404981 6.763108 5.644663 11.812216 1.545055 2.457808 0.000000 11.833704 12.953479 3.744673 6.017798 4.302745 8.093062 6.710614 11.978710 2.446131 1.538263 2.482124 0.000000 12.619464 13.633346 3.744660 6.019527 4.301466 8.074498 6.714517 12.667823 2.446191 2.482057 1.538284 1.543851 0.000000 8.895806 9.605969 1.396849 2.332161 1.378376 3.726788 2.758332 8.712328 2.591269 3.206341 3.203564 4.389820 4.388374 0.000000 9.687793 10.032119 1.433670 1.338858 3.619893 4.337993 4.539178 9.339510 2.595222 3.678524 3.683390 4.970359 4.972688 2.259892 0.000000 8.215124 8.650779 2.264588 1.401880 2.486789 2.438968 2.416015 7.859020 3.720448 4.446857 4.446371 5.744500 5.744137 1.442304 2.183443 0.000000 7.384854 7.813012 3.604245 2.592313 2.867408 1.378278 1.376113 6.989245 4.994855 5.553693 5.550662 6.794821 6.793065 2.454950 3.597324 1.430839 0.000000 8.078228 9.044837 3.648538 4.103435 1.353347 3.636029 1.377175 8.015200 4.535690 4.690792 4.695035 5.586808 5.588704 2.288508 4.473032 2.724345 2.367055 0.000000 6.432135 6.432672 6.064447 4.553296 5.183391 1.477988 2.876554 5.774484 7.485563 8.007420 8.012600 9.264151 9.266748 4.956770 5.800404 3.810944 2.502405 4.253563 0.000000 4.948172 4.946260 6.699317 5.203183 5.814038 2.469436 3.582470 4.261218 8.092950 8.390703 8.806147 9.724283 9.952138 5.622209 6.423161 4.524915 3.315359 4.876699 1.513280 0.000000 4.131425 4.724090 6.665413 5.568636 5.472160 3.214881 3.408156 3.763797 7.938483 7.982761 8.669050 9.269968 9.649136 5.518293 6.629005 4.699427 3.537596 4.481050 2.521812 1.403805 0.000000 4.725374 4.129262 7.669249 5.918156 7.075153 3.395082 4.927733 3.763966 9.093506 9.425970 9.911941 10.826053 11.095158 6.728421 7.184595 5.512290 4.457358 6.224047 2.528789 1.403425 2.433808 0.000000 2.739415 3.576225 7.603301 6.544498 6.498091 4.466106 4.664346 2.489723 8.810239 8.681470 9.659813 9.989868 10.538679 6.546451 7.543970 5.790137 4.779100 5.587934 3.806002 2.424744 1.393535 2.810681 0.000000 3.574963 2.735949 8.502935 6.847555 7.903048 4.599306 5.873388 2.488017 9.870357 10.032410 10.796103 11.456868 11.884746 7.600814 8.040728 6.472043 5.499387 7.070400 3.811165 2.424590 2.809624 1.394711 2.446118 0.000000 2.313677 2.313026 8.463844 7.116998 7.640798 5.023686 5.752621 1.478704 9.732238 9.682437 10.672000 11.062474 11.620050 7.510629 8.194486 6.581379 5.620766 6.788308 4.295780 2.782514 2.412075 2.412805 1.404226 1.403254 0.000000 11.492689 12.145243 2.103102 3.955917 4.265614 6.730542 6.201729 11.352159 1.120984 2.195459 2.195388 2.929255 2.929475 3.443513 2.648412 4.321170 5.698378 5.552432 8.131835 8.727151 8.665559 9.617040 9.499033 10.380329 10.317522 0.000000 10.371541 11.350370 2.999123 4.850826 4.191606 7.136563 6.202679 10.466542 2.207428 1.099968 3.402152 2.206384 3.373299 3.807646 3.841117 4.839648 5.987168 5.394545 8.364574 8.599287 8.172414 9.525930 8.735849 10.021085 9.646931 2.419850 0.000000 9.672076 10.793180 2.623849 4.586548 2.681781 6.263507 4.860334 9.804336 2.198410 1.109033 2.950169 2.184007 3.076225 2.801634 3.874552 4.073067 4.968139 3.851566 7.350752 7.660071 7.132795 8.759351 7.810684 9.328017 8.888242 3.086305 1.770379 0.000000 11.463187 12.332980 2.623785 4.590849 2.678748 6.216393 4.871638 11.383603 2.198429 2.950390 1.109094 3.076760 2.184056 2.797615 3.880110 4.072255 4.963800 3.857940 7.357569 8.216664 8.063142 9.399487 9.121751 10.329046 10.194071 3.086242 3.994836 3.040973 0.000000 12.651881 13.349890 2.999168 4.856783 4.189037 7.079588 6.215245 12.488280 2.207274 3.402011 1.099934 3.373095 2.206430 3.803742 3.849120 4.839005 5.982506 5.401048 8.373266 9.284860 9.295090 10.337820 10.349172 11.301192 11.297113 2.419534 4.216873 3.994580 1.770407 0.000000 12.493875 13.595199 4.448721 6.655878 5.331424 8.945326 7.700139 12.653841 3.061620 2.190430 3.241738 1.103207 2.192049 5.277714 5.504643 6.557632 7.689621 6.625781 10.163589 10.574375 10.125910 11.614783 10.779084 12.196661 11.799306 3.170776 2.379773 3.018834 4.022551 3.931925 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13.177771 2.222647 3.420665 1.103915 3.432246 2.233325 3.702023 3.785743 4.712003 5.828159 5.233938 8.181438 9.391235 9.450353 10.654134 10.732796 11.817612 11.832032 2.483757 4.306493 3.848982 1.790216 0.000000 13.810197 15.186893 4.399300 6.564564 5.431715 8.925611 7.784896 13.994646 3.001912 2.204367 3.254541 1.105235 2.213866 5.315830 5.355992 6.529750 7.703129 6.755929 10.190240 11.010722 10.546729 12.410530 11.553696 13.292947 12.881670 2.971419 2.427795 3.068218 3.964086 4.011138 0.000000 13.488406 14.847167 4.568203 6.816364 4.707766 8.666218 7.115648 13.655755 3.356465 2.205471 3.261053 1.103502 2.232280 5.043903 5.809676 6.407698 7.344459 5.913550 9.772060 10.617559 10.165684 12.026504 11.194212 12.923527 12.524536 3.870220 2.803839 2.398917 3.475966 4.254448 1.774789 0.000000 14.481248 15.544605 4.580104 6.825282 4.737098 8.680538 7.140844 14.444698 3.362417 3.279647 2.206718 2.233506 1.103526 5.064720 5.814906 6.424411 7.363016 5.943268 9.772713 10.887931 10.743528 12.233774 11.949037 13.318213 13.167719 3.863230 4.266186 3.518334 2.409448 2.793703 2.952440 2.396207 0.000000 14.727288 15.819652 4.378687 6.538549 5.428793 8.904272 7.776402 14.714490 2.979255 3.239148 2.201410 2.213321 1.105488 5.303107 5.327608 6.511566 7.686726 6.753366 10.156427 11.231176 11.058663 12.571821 12.236875 13.633288 13.459685 2.934997 3.981708 3.966407 3.072481 2.430325 2.339049 2.964976 1.774805 0.000000 10.749155 11.666055 2.179813 2.160837 4.583151 5.237003 5.593176 10.650056 2.862723 4.014571 4.015730 5.121181 5.113281 3.277277 1.088320 3.222570 4.608497 5.508788 6.702008 7.485502 7.317938 8.690290 8.382178 9.615736 9.458106 2.457630 3.973857 4.539468 4.546515 3.975271 5.316798 6.089610 6.088521 5.283303 0.000000 7.147750 7.446436 4.711256 2.717766 4.803966 1.022446 3.282222 6.629425 6.189798 6.967228 6.957994 8.387682 8.383026 3.995631 4.058716 2.590000 2.048248 4.404337 2.165667 2.881564 3.296844 3.937318 4.529661 5.021541 5.242306 6.594920 7.067720 6.660764 6.657582 7.044606 9.027993 8.967460 8.979211 9.003618 4.821241 0.000000 9.592809 10.333551 4.557755 5.191633 2.091597 4.468371 2.090465 9.354732 5.225890 5.219269 5.212774 6.136560 6.144323 3.261676 5.480204 3.806965 3.324236 1.094143 4.823073 5.803047 5.804214 7.039494 7.016516 8.078838 8.047488 6.287661 5.846237 4.261199 4.252887 5.828193 7.174840 6.090813 6.125424 7.178941 6.536042 5.338665 0.000000 7.139528 6.808524 6.612424 5.010870 5.863504 2.121554 3.613840 6.282315 8.028719 8.751954 8.458637 10.069881 9.910118 5.562040 6.272458 4.409777 3.205911 4.944856 1.107568 2.165836 3.453225 2.637715 4.617500 4.041005 4.826711 8.620886 9.033324 8.228028 7.888006 8.515986 10.871246 10.496952 10.283522 10.635257 7.136143 2.552810 5.506902 0.000000 6.920990 6.996732 6.068179 4.953179 4.767900 2.061903 2.315114 6.265963 7.387822 7.848576 7.795095 9.146627 9.122958 4.807003 6.067849 3.945221 2.522582 3.629149 1.107407 2.169746 2.975887 3.161324 4.260203 4.395178 4.813285 8.146358 8.158750 7.154900 7.095439 8.058870 10.019552 9.417522 9.404275 9.974537 7.069579 2.996967 4.014201 1.785596 0.000000 4.846214 5.778489 5.898094 4.635035 5.210765 2.710075 3.471802 4.664030 7.198575 7.329886 8.132884 8.829203 9.276035 4.930509 5.688105 4.009316 3.133565 4.490296 2.754446 2.175975 1.094764 3.436895 2.171079 3.929144 3.422384 7.795774 7.224330 6.729510 7.688660 8.605205 9.497021 9.110339 9.782596 10.096533 6.538617 3.094101 5.073398 3.802236 3.011008 0.000000 5.773832 4.840498 8.692655 6.923937 7.929921 4.010383 5.553071 4.659103 10.136360 10.726184 10.704911 12.125573 12.116975 7.654967 8.247518 6.449809 5.230966 6.912963 2.753256 2.179637 3.440983 1.096265 3.927131 2.168155 3.418490 10.695310 10.866888 10.161885 10.143929 10.821361 12.892404 12.505112 12.513301 12.864843 9.044150 4.223062 7.346819 2.384873 3.337078 4.342386 0.000000 2.431210 3.974551 8.168687 6.829530 7.604726 5.041049 5.941410 2.691433 9.399799 9.353628 10.469987 10.866041 11.508378 7.333665 7.844509 6.433303 5.654247 6.894456 4.747037 3.459496 2.191228 3.923595 1.093102 3.448263 2.169555 9.904837 9.045213 8.779055 10.083502 10.992964 11.428843 11.085263 12.050638 12.314617 8.546116 5.194433 7.336096 5.595954 5.077547 2.531449 5.019838 0.000000 3.972881 2.429712 10.360750 8.542963 9.666307 5.839552 7.349351 2.690023 11.793802 12.190686 12.565035 13.671719 13.892277 9.377710 9.851656 8.173551 7.031294 8.663955 4.744417 3.461255 3.927124 2.193550 3.449090 1.093078 2.168906 12.309243 12.145235 11.613197 12.053553 12.794810 14.366199 14.001092 14.348446 14.661912 10.578948 5.931917 9.053391 4.747790 5.275622 5.021886 2.526543 4.332467 0.000000 0.6472653 0.0688259 0.0669949 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= 263 263 263 264 264 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 13227 LenP2D= 41312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.65D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 260 260 260 260 260 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1135.55660869091 -1135.62413120125 -0.067522510339 -1128.93512457163 6.689006629616 -1135.71398637310 -6.778861801466 -1135.92938620376 -0.215399830664 -1135.78374073900 0.145645464763 -1135.98963933735 -0.205898598354 -1136.02135871903 -0.031719381675 -1136.02200233275 -0.000643613720 -1136.02476062326 -0.002758290516 -1136.02487406035 -0.000113437088 -1136.02487844044 -0.000004380094 -1136.02489585567 -0.000017415227 -1136.02489616306 -0.000000307394 -1136.02489597360 0.000000189468 -1136.02489633515 -0.000000361551 -1136.02489661603 -0.000000280887 -1136.02489662542 -0.000000009383 -1136.02489662577 -0.000000000354 -1136.02489662587 -0.000000000102 -1136.02489662586 0.000000000010 -1136.02489663 21 1.131386237622e+03 -6.698140283423e+03 2.405252798283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.21360184e+00 3.01425589e-01 -1.35284480e+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 8 8 7 7 7 7 7 7 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 -0.020028650 -0.029527103 0.089615395 0.075451133 0.052509987 -0.028789030 0.005792128 0.014912083 -0.009774925 0.008361724 0.003207283 -0.005930401 -0.012296947 0.007597414 0.001370289 0.001835023 -0.008961432 0.005762477 0.000115502 -0.000519522 -0.000932729 -0.044895928 -0.018678091 -0.049835528 0.005336448 0.003307101 -0.004095237 0.006959230 -0.001739546 0.006322785 0.001218652 -0.007630355 -0.005736315 -0.004100034 0.000978945 0.012490712 -0.011229786 -0.006270332 -0.002862557 0.016142939 -0.006624976 -0.003022758 -0.004317428 -0.021854680 0.012085844 -0.015067945 0.000411393 0.007678985 -0.005232211 0.003585708 -0.004082115 0.008047683 -0.001007355 -0.002309504 -0.002821009 -0.012200788 -0.010876270 -0.004433221 -0.005260933 -0.011710272 -0.007790436 -0.005545035 0.005260639 0.001557494 0.001487992 -0.003047984 0.001341840 -0.001316902 0.014645828 0.013419741 0.008916017 0.001039973 -0.006546339 -0.002463816 -0.007229174 0.004234636 -0.007407179 0.001555478 0.000864384 0.003085108 0.000276887 -0.001717041 0.000893876 -0.005152609 0.001825225 0.004598371 0.002581881 -0.000558800 0.001695551 -0.002705927 -0.000987261 0.001126244 0.000137113 0.000157319 0.000555226 0.000849601 -0.000603358 -0.000207263 -0.000806745 -0.001122287 0.000998133 -0.000151148 -0.002207139 0.004041921 -0.000759109 -0.004419184 0.001034847 -0.000420051 -0.000429616 0.005887955 -0.002475624 -0.001267903 0.002435205 0.005892894 -0.002192033 0.013593267 0.000191342 0.000372688 0.000156816 -0.001643961 0.000321212 0.000234452 -0.004030058 0.001420078 0.000782706 -0.001122343 -0.000510522 -0.000818293 0.001744250 0.089615395 0.014696855 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1136.04475608030 -1136.04504739702 -0.000291316723 -1136.04504651831 0.000000878711 -1136.04504605775 0.000000460557 -1136.04495257355 0.000093484204 -1136.04490890682 0.000043666730 -1136.04495111905 -0.000042212236 -1136.04495471025 -0.000003591202 -1136.04495473671 -0.000000026455 -1136.04495476242 -0.000000025713 -1136.04495476311 -0.000000000685 -1136.04495476315 -0.000000000040 -1136.04495476318 -0.000000000035 -1136.04495476 13 1.130806336262e+03 -6.617699280574e+03 2.365323051397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.50663 0.20718 0.50673 0.20708 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 O O N N N N N N 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 -0.209894 -0.211577 -0.183058 -0.085347 -0.045768 -0.378413 -0.085480 0.027176 -0.027170 -0.469088 -0.467713 -0.421584 -0.423541 0.140298 -0.238568 -0.149960 0.225451 -0.380100 -0.533182 0.527905 -0.340631 -0.425871 -0.362129 -0.354057 0.377600 0.202465 0.228485 0.259063 0.258758 0.228829 0.220833 0.215779 0.215317 0.220403 0.269136 0.331583 0.244550 0.235241 0.284314 0.262752 0.244818 0.286190 0.286185 0.00000 -2.76054333e+00 2.97884542e-01 -1.18966171e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0166 0.7571 -3.0238 7.6779 -167.6494 -145.6702 -147.1906 -15.4642 -25.5882 0.4957 -14.1460 7.8332 6.3128 -15.4642 -25.5882 0.4957 -497.2743 21.6797 -36.2164 -1.8055 12.5575 -161.3823 -6.0973 -6.3655 0.8617 -3.9735 -20664.8440 -972.4208 -1392.8487 -202.5016 -1503.6259 284.2233 -92.4401 -525.7392 -82.3488 -3052.7368 -3479.4531 -404.5480 -98.2355 -113.5356 45.0349 0 -1136.0449548 7.816E-9 1.79E-5 -10.5172309,5.8238144,4.6934164,-11.4972663,-19.0241804,0.368568 C01 [X(C17H18N6O2)] -2.7605433 0.2978845 -1.1896617 @ -0.000001051 -0.000008223 -0.000016095 -0.000039672 -0.000001415 0.000000749 -0.000003573 -0.000021142 0.000009271 -0.000030077 -0.000014504 -0.000028233 -0.000000354 -0.000008255 -0.000023763 0.000010903 -0.000029955 0.000021003 0.000014416 -0.000000313 -0.000012724 0.000043819 0.000018281 0.000035295 -0.000003684 0.000008370 -0.000009727 -0.000023171 -0.000013191 -0.000001320 0.000023698 -0.000014539 0.000001784 0.000022299 -0.000018776 0.000008171 -0.000025314 0.000022741 -0.000002905 -0.000015097 0.000017107 -0.000019154 0.000041436 0.000008810 0.000017676 0.000017466 0.000015470 0.000025012 -0.000013347 0.000002073 -0.000017100 -0.000000958 0.000005327 0.000037448 -0.000008514 0.000036863 -0.000009530 0.000039586 -0.000038053 -0.000035960 -0.000010351 0.000004581 0.000011037 -0.000038897 0.000001043 -0.000005862 -0.000032390 -0.000019428 0.000006517 0.000033749 -0.000012383 0.000062307 -0.000013253 0.000007024 -0.000056452 -0.000001159 -0.000008128 -0.000001966 0.000000905 -0.000003209 0.000005751 -0.000003021 -0.000004762 -0.000000607 -0.000002284 0.000010847 -0.000010957 0.000003297 0.000012831 -0.000001194 0.000006898 0.000009186 -0.000005259 -0.000011982 0.000001650 0.000009471 0.000017325 -0.000006725 0.000002592 -0.000012792 -0.000017529 0.000003576 -0.000008397 -0.000003779 -0.000001183 0.000005343 0.000005230 0.000002610 0.000002691 -0.000000488 -0.000009805 -0.000004566 0.000017312 0.000000870 0.000001263 -0.000001794 0.000017416 0.000015834 0.000010832 0.000002595 0.000000706 0.000016651 -0.000001289 0.000000236 0.000007011 -0.000003465 0.000002029 0.000007348 -0.000006603 320.22089999999974 AuxInfo=1/0/N:12,13,10,11,21,22,23,24,19,18,15,20,9,25,16,17,14,6,7,5,4,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(24,25)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,24.1,25.1/rA:43O1O1NN2N2NN2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s3;s9;s9;s10;s11s12;s3s5;s3s4;s4s14;s6s7s16;s5s7;s6;s19;s20;s20;s21;s22;s8s23s24;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s6;s18;s19;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000277980 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H18N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.22089999999974 0 1 AuxInfo=1/0/N:12,13,10,11,21,22,23,24,19,18,15,20,9,25,16,17,14,6,7,5,4,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(24,25)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,24.1,25.1/rA:43O1O1NN2N2NN2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s3;s9;s9;s10;s11s12;s3s5;s3s4;s4s14;s6s7s16;s5s7;s6;s19;s20;s20;s21;s22;s8s23s24;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s6;s18;s19;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16187.inp" -scrdir="/scratch/" chk=000277980-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 000277980 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 16 16 14 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000176 0.000050 0.069028 0.026179 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.666313e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1985.5249160256 286 672 286 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 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 0 320.22089999999974 AuxInfo=1/0/N:12,13,10,11,21,22,23,24,19,18,15,20,9,25,16,17,14,6,7,5,4,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(24,25)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,24.1,25.1/rA:43O1O1NN2N2NN2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s3;s9;s9;s10;s11s12;s3s5;s3s4;s4s14;s6s7s16;s5s7;s6;s19;s20;s20;s21;s22;s8s23s24;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s6;s18;s19;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281240 0.000000 10.542223 11.513435 0.000000 9.042087 9.781788 2.303799 0.000000 10.000921 10.897101 2.501545 3.653152 0.000000 7.087403 7.404187 4.682380 3.076534 4.246468 0.000000 8.187563 8.767213 4.107794 3.769604 2.460160 2.379832 0.000000 1.292110 1.292400 10.442586 8.806097 9.842504 6.560847 7.824416 0.000000 11.796560 12.880454 1.478684 3.720970 3.165968 6.130597 5.274144 11.774127 0.000000 11.762172 13.059345 2.544280 4.699212 3.385274 6.794448 5.637398 11.883180 1.552138 0.000000 12.880029 13.831899 2.543867 4.695915 3.380123 6.782907 5.628817 12.768638 1.551676 2.432742 0.000000 13.277346 14.578940 3.795396 6.059650 4.462604 8.190115 6.872269 13.403564 2.442875 1.555326 2.497679 0.000000 13.934429 15.035320 3.793264 6.055062 4.468065 8.186328 6.874574 13.922822 2.438528 2.499364 1.554110 1.572585 0.000000 9.723482 10.608606 1.400897 2.336311 1.370301 3.702964 2.730746 9.556688 2.582961 3.230968 3.227771 4.518050 4.519516 0.000000 10.115145 11.003551 1.403370 1.347210 3.585550 4.329247 4.509843 9.978000 2.573035 3.688663 3.687516 4.948410 4.942740 2.240474 0.000000 8.743751 9.479542 2.243669 1.405200 2.486201 2.440034 2.409441 8.481850 3.692830 4.457422 4.452921 5.827927 5.826809 1.422968 2.162856 0.000000 7.901130 8.463493 3.579763 2.584113 2.872201 1.374460 1.373224 7.521152 4.960573 5.557438 5.548416 6.910820 6.909679 2.427298 3.573227 1.426151 0.000000 9.216866 9.970517 3.628646 4.098114 1.364100 3.619457 1.370338 8.970125 4.496844 4.684204 4.676834 5.774088 5.779110 2.265875 4.437987 2.713261 2.357349 0.000000 6.526902 6.525698 6.039619 4.541853 5.185808 1.466205 2.869319 5.818491 7.451093 8.025278 7.992990 9.393829 9.380016 4.927485 5.783902 3.807484 2.501407 4.239231 0.000000 5.032538 5.033176 6.985033 5.366474 6.219749 2.500957 3.951015 4.294523 8.401606 8.824076 9.121435 10.273094 10.443225 5.934799 6.633729 4.784798 3.584614 5.277938 1.524415 0.000000 4.183736 4.805916 6.805667 5.331613 6.107643 2.980695 4.110941 3.779757 8.158265 8.373729 9.047249 9.869903 10.250314 5.821394 6.494337 4.779514 3.763200 5.275293 2.557996 1.420004 0.000000 4.803497 4.183549 8.321916 6.580722 7.575883 3.712645 5.239106 3.778238 9.757521 10.228983 10.445061 11.674198 11.800705 7.291850 7.889339 6.098742 4.900657 6.584387 2.552664 1.418403 2.447079 0.000000 2.777831 3.654235 7.996978 6.505982 7.366297 4.347715 5.456788 2.495989 9.312279 9.418838 10.289811 10.932526 11.431844 7.083421 7.634602 6.069581 5.140707 6.555501 3.854278 2.457976 1.406694 2.830872 0.000000 3.651841 2.776070 9.334323 7.574386 8.635111 4.885553 6.359647 2.493834 10.754823 11.116385 11.550481 12.600888 12.854045 8.346397 8.863753 7.165794 6.032897 7.659495 3.853240 2.460019 2.834413 1.408326 2.469387 0.000000 2.380356 2.380694 9.169963 7.520637 8.522081 5.116759 6.427457 1.482092 10.534899 10.732416 11.459530 12.243873 12.665739 8.234135 8.730702 7.130882 6.108448 7.624933 4.336448 2.812431 2.425756 2.423642 1.413252 1.411570 0.000000 12.255916 13.356117 2.079058 3.940300 4.206063 6.694799 6.150922 12.255917 1.108043 2.189223 2.188145 2.810678 2.799781 3.420194 2.619942 4.280478 5.651711 5.500379 8.087301 8.991501 8.733439 10.317074 9.841943 11.284671 11.050261 0.000000 11.407814 12.835646 2.950481 4.788534 4.051757 6.984496 6.061024 11.627719 2.222509 1.103888 3.418972 2.234179 3.426742 3.713247 3.790702 4.726139 5.851046 5.253413 8.245398 8.882470 8.287229 10.284719 9.217317 11.064552 10.564521 2.481523 0.000000 11.200225 12.484780 2.693688 4.720215 2.638239 6.339527 4.900400 11.308869 2.169707 1.104381 2.790340 2.202988 3.022437 2.862593 3.965264 4.161880 5.042516 3.843534 7.450164 8.238333 7.779284 9.651136 8.833289 10.534787 10.149462 3.077286 1.789869 0.000000 12.493170 13.380480 2.697878 4.723787 2.632511 6.332710 4.893890 12.337087 2.169606 2.784408 1.104404 3.006260 2.202805 2.863353 3.970375 4.163025 5.037632 3.835952 7.418124 8.595800 8.579470 9.910720 9.856129 11.046259 11.000463 3.077601 3.844845 2.692361 0.000000 13.368632 14.188653 2.946293 4.777871 4.037258 6.956941 6.038660 13.177771 2.222647 3.420664 1.103915 3.432246 2.233325 3.702022 3.785742 4.712003 5.828159 5.233938 8.181438 9.391234 9.450353 10.654134 10.732796 11.817612 11.832032 2.483757 4.306492 3.848981 1.790217 0.000000 13.810197 15.186894 4.399300 6.564565 5.431715 8.925611 7.784896 13.994646 3.001911 2.204368 3.254541 1.105235 2.213866 5.315829 5.355991 6.529750 7.703129 6.755929 10.190240 11.010722 10.546729 12.410530 11.553696 13.292948 12.881670 2.971420 2.427795 3.068218 3.964087 4.011137 0.000000 13.488406 14.847167 4.568203 6.816365 4.707766 8.666218 7.115648 13.655755 3.356464 2.205471 3.261052 1.103502 2.232279 5.043903 5.809675 6.407697 7.344458 5.913550 9.772060 10.617558 10.165684 12.026503 11.194212 12.923527 12.524536 3.870220 2.803839 2.398917 3.475966 4.254447 1.774789 0.000000 14.481248 15.544606 4.580104 6.825282 4.737097 8.680539 7.140844 14.444698 3.362417 3.279648 2.206719 2.233507 1.103526 5.064720 5.814906 6.424411 7.363015 5.943268 9.772713 10.887931 10.743528 12.233774 11.949037 13.318213 13.167720 3.863231 4.266186 3.518334 2.409448 2.793703 2.952440 2.396207 0.000000 14.727287 15.819652 4.378686 6.538549 5.428792 8.904272 7.776401 14.714489 2.979255 3.239148 2.201409 2.213321 1.105487 5.303106 5.327607 6.511565 7.686725 6.753366 10.156426 11.231175 11.058662 12.571820 12.236874 13.633287 13.459685 2.934998 3.981707 3.966406 3.072480 2.430324 2.339049 2.964975 1.774804 0.000000 10.749155 11.666055 2.179813 2.160837 4.583151 5.237003 5.593176 10.650055 2.862724 4.014571 4.015730 5.121181 5.113282 3.277277 1.088320 3.222569 4.608498 5.508787 6.702008 7.485501 7.317938 8.690289 8.382178 9.615735 9.458106 2.457630 3.973858 4.539468 4.546516 3.975271 5.316799 6.089610 6.088522 5.283303 0.000000 7.147750 7.446437 4.711256 2.717766 4.803967 1.022446 3.282222 6.629426 6.189798 6.967228 6.957994 8.387681 8.383027 3.995631 4.058717 2.590000 2.048249 4.404337 2.165667 2.881563 3.296844 3.937318 4.529661 5.021541 5.242306 6.594920 7.067720 6.660765 6.657582 7.044606 9.027993 8.967460 8.979211 9.003617 4.821241 0.000000 9.592809 10.333551 4.557755 5.191633 2.091597 4.468372 2.090465 9.354732 5.225890 5.219269 5.212774 6.136559 6.144324 3.261676 5.480204 3.806965 3.324235 1.094144 4.823073 5.803047 5.804214 7.039494 7.016516 8.078838 8.047488 6.287660 5.846236 4.261199 4.252886 5.828193 7.174840 6.090813 6.125424 7.178941 6.536042 5.338665 0.000000 7.139528 6.808524 6.612425 5.010870 5.863505 2.121554 3.613840 6.282315 8.028719 8.751954 8.458637 10.069880 9.910119 5.562040 6.272458 4.409777 3.205912 4.944856 1.107568 2.165836 3.453225 2.637715 4.617500 4.041004 4.826710 8.620885 9.033324 8.228028 7.888006 8.515986 10.871247 10.496952 10.283522 10.635256 7.136143 2.552810 5.506902 0.000000 6.920990 6.996733 6.068179 4.953179 4.767901 2.061903 2.315114 6.265963 7.387822 7.848575 7.795095 9.146627 9.122959 4.807003 6.067850 3.945221 2.522582 3.629149 1.107407 2.169746 2.975887 3.161324 4.260203 4.395178 4.813285 8.146358 8.158750 7.154900 7.095439 8.058870 10.019552 9.417522 9.404275 9.974537 7.069579 2.996967 4.014201 1.785596 0.000000 4.846214 5.778490 5.898094 4.635035 5.210766 2.710075 3.471802 4.664030 7.198575 7.329885 8.132884 8.829203 9.276036 4.930510 5.688106 4.009316 3.133565 4.490295 2.754447 2.175975 1.094765 3.436895 2.171078 3.929144 3.422384 7.795774 7.224331 6.729511 7.688660 8.605206 9.497021 9.110339 9.782596 10.096533 6.538616 3.094102 5.073398 3.802236 3.011007 0.000000 5.773833 4.840499 8.692655 6.923937 7.929922 4.010383 5.553071 4.659103 10.136361 10.726183 10.704911 12.125573 12.116976 7.654967 8.247519 6.449809 5.230966 6.912963 2.753256 2.179638 3.440983 1.096266 3.927131 2.168155 3.418490 10.695310 10.866888 10.161885 10.143929 10.821361 12.892404 12.505112 12.513301 12.864843 9.044149 4.223062 7.346819 2.384872 3.337078 4.342387 0.000000 2.431210 3.974552 8.168687 6.829529 7.604726 5.041049 5.941410 2.691434 9.399799 9.353627 10.469986 10.866041 11.508378 7.333666 7.844509 6.433303 5.654247 6.894455 4.747038 3.459496 2.191229 3.923595 1.093102 3.448263 2.169556 9.904837 9.045213 8.779055 10.083502 10.992964 11.428843 11.085263 12.050638 12.314617 8.546115 5.194434 7.336096 5.595954 5.077547 2.531448 5.019838 0.000000 3.972881 2.429712 10.360750 8.542962 9.666307 5.839551 7.349351 2.690023 11.793802 12.190686 12.565035 13.671719 13.892277 9.377710 9.851656 8.173551 7.031294 8.663955 4.744417 3.461255 3.927124 2.193550 3.449090 1.093078 2.168905 12.309243 12.145235 11.613197 12.053553 12.794810 14.366199 14.001092 14.348446 14.661911 10.578948 5.931917 9.053391 4.747790 5.275622 5.021885 2.526543 4.332468 0.000000 C17H18N6O2 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 0 320.22089999999974 AuxInfo=1/0/N:12,13,10,11,21,22,23,24,19,18,15,20,9,25,16,17,14,6,7,5,4,3,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(24,25)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.2,20.2,21.2,24.1,25.1/rA:43O1O1NN2N2NN2NCCCCCC3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s2;s3;s9;s9;s10;s11s12;s3s5;s3s4;s4s14;s6s7s16;s5s7;s6;s19;s20;s20;s21;s22;s8s23s24;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s6;s18;s19;s19;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6472653 0.0688259 0.0669949 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= 17391 NPrTT= 89832 LenC2= 13227 LenP2D= 41312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.65D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 260 260 260 260 260 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1135.56914774099 -1135.64380356353 -0.074655822535 -1128.91466345059 6.729140112935 -1135.70162231016 -6.786958859570 -1135.84370947985 -0.142087169692 -1135.96510367406 -0.121394194204 -1136.03583489706 -0.070731222996 -1136.02678497606 0.009049920993 -1136.03123758690 -0.004452610836 -1136.04382874129 -0.012591154389 -1136.04475692170 -0.000928180416 -1136.04487005790 -0.000113136196 -1136.04488014269 -0.000010084791 -1136.04488483355 -0.000004690859 -1136.04496403495 -0.000079201403 -1136.04496426352 -0.000000228565 -1136.04496424311 0.000000020402 -1136.04496440283 -0.000000159716 -1136.04496452342 -0.000000120591 -1136.04496453516 -0.000000011739 -1136.04496453558 -0.000000000420 -1136.04496453575 -0.000000000167 -1136.04496453572 0.000000000022 -1136.04496454 23 1.130806424542e+03 -6.617699776518e+03 2.365323471415e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854035060. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 8.93D+02 1.36D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 5.13D+02 5.89D+00. 129 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 1.26D+00 9.33D-02. 129 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 1.24D-03 3.78D-03. 97 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 2.45D-07 4.92D-05. 19 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 2.16D-11 4.98D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 5.75D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 635 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.349 9.295 196.698 -7.223 1.703 172.028 645.207 52.390 421.652 -31.159 -0.782 352.170 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4435.500S 2018-03-25T23:10:18.000+02:00 -18.79818 -18.79807 -14.20897 -14.07471 -14.04277 -14.01248 -14.00941 -14.00532 -10.00071 -9.98151 -9.97743 -9.97621 -9.96852 -9.96175 -9.95551 -9.94844 -9.94434 -9.94082 -9.93949 -9.93624 -9.93313 -9.90224 -9.90222 -9.90192 -9.90179 -1.10699 -0.96363 -0.95154 -0.91498 -0.87961 -0.84051 -0.82001 -0.80622 -0.76305 -0.75256 -0.71526 -0.70853 -0.68120 -0.66089 -0.65169 -0.62538 -0.60979 -0.59399 -0.58183 -0.56214 -0.54645 -0.54024 -0.51871 -0.50884 -0.49617 -0.48980 -0.47055 -0.46772 -0.46643 -0.45689 -0.44181 -0.43852 -0.42734 -0.42600 -0.42049 -0.41643 -0.40731 -0.40506 -0.39560 -0.38552 -0.38117 -0.37941 -0.36808 -0.35337 -0.34905 -0.34460 -0.33059 -0.32630 -0.31613 -0.30657 -0.30599 -0.30226 -0.28323 -0.26795 -0.26653 -0.26018 -0.25697 -0.25497 -0.25115 -0.24289 -0.23878 -0.23632 -0.20985 -0.20220 -0.13675 -0.07096 -0.06589 -0.04984 -0.04640 -0.01543 0.05462 0.05667 0.06418 0.06878 0.07212 0.08334 0.08453 0.09070 0.09619 0.09976 0.10591 0.11449 0.11797 0.12002 0.12180 0.12530 0.13493 0.13612 0.14645 0.14807 0.15298 0.15459 0.15863 0.15967 0.16292 0.17455 0.17961 0.18820 0.18840 0.19281 0.19878 0.20383 0.20751 0.21397 0.22584 0.23397 0.23564 0.24357 0.24751 0.25289 0.25541 0.25936 0.26488 0.26673 0.26886 0.27191 0.27965 0.28612 0.29098 0.29765 0.29921 0.30574 0.30814 0.31748 0.31953 0.32253 0.32642 0.32743 0.33289 0.33720 0.33976 0.34746 0.35415 0.36434 0.36889 0.37135 0.37394 0.38004 0.38207 0.38806 0.39474 0.40098 0.40746 0.40863 0.41533 0.42327 0.42630 0.43037 0.43725 0.43944 0.45165 0.45850 0.46694 0.47038 0.47869 0.48867 0.50058 0.51136 0.52202 0.52785 0.53505 0.54054 0.55158 0.56150 0.56405 0.56991 0.59651 0.59914 0.61389 0.62107 0.62720 0.63285 0.63890 0.64476 0.65415 0.66984 0.67499 0.67990 0.69587 0.71514 0.72354 0.73056 0.73851 0.74942 0.75404 0.79462 0.80265 0.81225 0.82478 0.82787 0.84957 0.86167 0.88761 0.89532 0.90566 0.90815 0.92708 0.93921 0.94305 0.94772 0.97597 0.98533 0.99393 1.01503 1.02232 1.02568 1.02989 1.03754 1.06451 1.09265 1.09723 1.10963 1.12220 1.12383 1.13872 1.15003 1.16864 1.18067 1.20140 1.21320 1.24407 1.26022 1.26067 1.27961 1.34968 1.36799 1.37882 1.42048 1.42856 1.44950 1.45915 1.47766 1.52221 1.54387 1.58039 1.74300 22.26501 22.35587 22.44540 22.47778 22.49660 22.51035 22.54842 22.57774 22.58712 22.59770 22.59943 22.63271 22.65236 22.67068 22.69812 22.72977 22.75087 31.34361 31.47788 31.49097 31.51934 31.54996 31.56524 41.45031 41.55524 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 O O N N N N N N 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 -0.209903 -0.211592 -0.183140 -0.085368 -0.045726 -0.378328 -0.085479 0.027171 -0.027194 -0.469031 -0.467680 -0.421614 -0.423569 0.140098 -0.238344 -0.149962 0.225392 -0.380025 -0.533142 0.527967 -0.340536 -0.425962 -0.362216 -0.353931 0.377593 0.202459 0.228476 0.259054 0.258813 0.228813 0.220834 0.215784 0.215326 0.220414 0.269039 0.331569 0.244522 0.235219 0.284302 0.262705 0.244818 0.286200 0.286170 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 O O N N N N N N C C C C C C C C C C C C C C C C C -0.209903 -0.211592 -0.183140 -0.085368 -0.045726 -0.046758 -0.085479 0.027171 0.175265 0.018499 0.019945 0.015004 0.012171 0.140098 0.030695 -0.149962 0.225392 -0.135503 -0.013620 0.527967 -0.077831 -0.181144 -0.076015 -0.067761 0.377593 0.00000 2.81993466e+00 -8.85210735e-01 6.24527880e-01 3.86349118e+02 9.29477253e+00 1.96697524e+02 -7.22324322e+00 1.70301608e+00 1.72027718e+02 -36.4144 -2.0383 -0.0011 -0.0007 0.0004 4.1356 7.3537 15.5556 21.3089 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -36.3444 15.2717 21.2393 24.1377 43.4975 64.1826 68.6730 72.9445 96.8039 126.6800 156.2724 169.6648 196.2647 217.0202 222.1721 258.0507 284.7316 299.4542 337.0393 387.5773 387.9696 409.3576 420.5636 455.1001 489.3401 504.1690 535.1290 562.0184 575.5607 608.4062 619.1621 624.2651 630.5862 642.7271 658.7550 669.6808 673.8924 720.8717 731.9797 753.9430 767.8726 791.6805 801.6809 813.2070 818.9211 823.7715 851.1796 853.2328 857.5353 881.3938 906.7654 925.9039 958.6191 961.3638 974.8018 979.2522 982.0892 996.0200 1001.3590 1007.4756 1065.8286 1087.8878 1093.5033 1101.7023 1113.9240 1125.9595 1139.9888 1175.9144 1179.7174 1194.3102 1200.5363 1211.1734 1221.7325 1221.9904 1230.1881 1248.3668 1260.0263 1273.4811 1296.9937 1299.5887 1302.9213 1303.7037 1305.8644 1313.1544 1323.1069 1338.2182 1361.2236 1366.1232 1372.5081 1387.4575 1405.3379 1422.2265 1431.2533 1441.7786 1460.8488 1466.5015 1474.9299 1478.3372 1482.3459 1489.5402 1494.6701 1538.6107 1596.9704 1609.7804 1611.5901 2976.6928 2996.1252 2998.7050 3010.3171 3013.3242 3022.2821 3030.7318 3052.7792 3072.7621 3081.2784 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