Gaussian 09 GINC-KIMIK2019 CBGUSER 000181956 EM64L-G09RevD.01 18-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 290.21149999999983 0 1 AuxInfo=1/0/N:23,21,22,18,17,19,20,16,14,12,8,15,7,11,6,13,10,9,4,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:38OO1NNN2C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s3s4s5;s1s3s7;s4s6;s8;s2s5s7;s6;s12;s11;s14;s16s17;s15;s15;s19;s20;s21s22;s8;s8;s12;s12;s4;s14;s16;s17;s18;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2385.inp" -scrdir="/scratch/" chk=000181956.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000181956 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 16 16 14 14 14 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 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 11 12 12 12 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 10 35 13 6 9 10 9 11 28 9 13 11 14 8 10 13 12 24 25 16 15 26 27 17 29 19 20 18 30 18 31 32 21 33 22 34 23 36 23 37 38 1.3567 0.9991 1.2065 1.4256 1.4652 1.4162 1.411 1.4207 1.0097 1.3013 1.4498 1.4403 1.3888 1.4995 1.3646 1.4865 1.5393 1.113 1.1099 1.3911 1.5034 1.1131 1.1072 1.402 1.09 1.4033 1.404 1.4019 1.0878 1.4008 1.0909 1.0916 1.3977 1.0875 1.3967 1.0895 1.3982 1.0882 1.399 1.0886 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 9 9 9 11 9 3 3 11 8 8 10 7 7 7 12 12 24 3 3 4 1 1 3 4 4 6 8 8 8 15 15 26 2 2 5 6 6 17 12 12 19 11 11 18 14 14 18 16 16 17 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 1 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 9 10 10 11 28 28 13 11 14 14 10 13 13 12 24 25 24 25 25 4 5 5 3 7 7 6 16 16 15 26 27 26 27 27 5 7 7 17 29 29 19 20 20 18 30 30 18 31 31 17 32 32 21 33 33 22 34 34 23 36 36 23 37 37 22 38 38 114.0611 109.0219 133.6926 117.2855 109.4582 123.9781 126.5637 120.2286 106.4857 132.3294 121.1849 121.4187 116.9102 121.6708 111.2053 109.1167 110.7372 109.4435 110.012 106.1895 106.2842 124.2339 129.4819 118.7753 121.1141 120.1101 108.75 130.5153 120.7346 110.5614 109.1829 110.0752 110.4787 110.984 105.4276 118.3772 125.1542 116.4685 117.4385 121.4799 121.0816 120.4114 120.0725 119.515 117.4241 121.5039 121.072 121.441 119.1075 119.4515 121.7768 118.9272 119.2959 120.1161 119.9926 119.8912 120.1318 119.8147 120.0534 120.2435 119.823 119.9335 120.2353 119.8199 119.9448 119.7578 120.1463 120.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 9 9 10 10 6 6 10 10 6 6 9 9 11 11 28 28 9 9 28 28 13 13 9 9 3 3 14 14 3 3 11 11 10 10 10 13 13 13 8 8 13 13 8 8 10 10 7 7 7 24 24 24 25 25 25 4 4 6 6 8 8 26 26 27 27 6 6 29 29 12 12 20 20 12 12 19 19 11 11 30 30 14 14 31 31 15 15 33 33 15 15 34 34 19 19 36 36 20 20 37 37 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 10 10 6 6 6 6 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 9 9 13 13 11 11 11 11 14 14 14 14 8 8 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 3 7 11 14 11 14 4 5 4 5 1 7 1 7 3 5 3 5 6 16 6 16 3 4 2 7 4 16 4 16 17 29 17 29 12 24 25 12 24 25 1 3 1 3 2 5 2 5 15 26 27 15 26 27 15 26 27 18 30 18 30 19 20 19 20 19 20 18 31 18 31 21 33 21 33 22 34 22 34 17 32 17 32 16 32 16 32 23 36 23 36 23 37 23 37 22 38 22 38 21 38 21 38 1.9732 -177.7489 0.0416 -179.9765 179.9588 -0.0592 -0.0419 179.9196 -179.9746 -0.0131 0.0397 179.7647 179.9517 -0.3233 0.0254 -179.9333 -179.9727 0.0686 -0.0002 179.9994 179.9979 -0.0025 0.036 179.9881 -179.6776 0.2431 -0.0258 179.9745 179.9898 -0.0099 -179.9692 0.0681 0.0106 -179.9522 -107.483 131.6952 15.1593 72.3139 -48.5079 -165.0438 0.1312 -179.5872 -179.6561 0.6255 -0.4648 179.6206 179.3316 -0.583 179.7924 -58.4632 56.8157 -59.5781 62.1663 177.4451 56.733 178.4774 -66.2438 -179.9976 0.0011 0.002 -179.9994 -93.2752 86.357 145.7471 -34.6206 29.1717 -151.196 -0.0041 -179.9965 179.9589 -0.0335 179.8711 -0.0889 0.2368 -179.7232 -179.8487 0.1299 -0.2132 179.7655 0.0046 -179.9994 -179.994 0.002 -0.0037 -179.9996 179.9888 -0.0072 -0.1087 179.8817 179.8514 -0.1582 0.0613 -179.9123 -179.9173 0.1091 -0.0446 179.9389 179.965 -0.0515 0.0683 -179.9152 -179.9582 0.0584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 228 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 11634 LenP2D= 36963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.36D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00278 0.00446 0.00878 0.01092 0.01390 0.01430 0.01469 0.01525 0.01617 0.01744 0.01784 0.02029 0.02055 0.02072 0.02074 0.02077 0.02089 0.02103 0.02107 0.02110 0.02116 0.02118 0.02121 0.02140 0.02146 0.02278 0.02509 0.02648 0.03261 0.04168 0.04187 0.05269 0.05477 0.05683 0.09143 0.09966 0.12840 0.13398 0.14517 0.15880 0.15970 0.15989 0.15999 0.16000 0.16001 0.16011 0.16042 0.16079 0.16654 0.19907 0.21752 0.21900 0.22002 0.22027 0.22187 0.22723 0.23443 0.23778 0.24010 0.24341 0.24668 0.25006 0.25490 0.26533 0.26839 0.29149 0.29390 0.29795 0.32205 0.32276 0.32349 0.32895 0.32962 0.33327 0.33750 0.34630 0.34719 0.34876 0.34937 0.34988 0.35038 0.35083 0.35136 0.35302 0.35590 0.37973 0.39333 0.41572 0.41625 0.41838 0.42212 0.42879 0.43335 0.44563 0.45142 0.45609 0.45835 0.45940 0.46175 0.46450 0.47095 0.48753 0.50162 0.52306 0.55138 0.65561 0.82474 RFO step: Lambda=-5.60111461D-08. 1 2 3 0.00232835 0.00000277 0.00000000 0.00000153 0.00000011 0.00000011 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 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 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 2.63116 1.87156 2.40016 2.68517 2.69160 2.63748 2.63369 2.65931 1.92233 2.48196 2.69707 2.70327 2.65632 2.85923 2.60832 2.82155 2.95580 2.08811 2.10186 2.65564 2.87285 2.08781 2.09142 2.67549 2.06150 2.68017 2.68407 2.67495 2.06782 2.68052 2.06871 2.06904 2.67281 2.07479 2.66860 2.07370 2.67147 2.07157 2.67467 2.07126 2.07098 1.91196 1.92039 2.32111 2.04169 1.93239 2.12402 2.22677 2.05286 1.85081 2.31273 2.11964 2.14362 2.04120 2.09818 1.96252 1.88138 1.97216 1.88165 1.90613 1.85452 1.84504 2.21755 2.22060 1.96726 2.21701 2.09891 1.87614 2.29134 2.11570 1.94925 1.86395 1.91014 1.92791 1.93010 1.88009 2.11707 2.10896 2.05715 2.04557 2.11004 2.12758 2.11841 2.09594 2.06837 2.04892 2.12073 2.11354 2.11931 2.07883 2.08505 2.11724 2.08039 2.08555 2.11044 2.08389 2.08879 2.10770 2.07981 2.09563 2.09524 2.09334 2.09459 2.09824 2.09164 2.09329 2.08638 2.09846 2.09833 3.09560 -0.04754 -0.00117 -3.14107 3.14084 0.00094 0.00148 -3.13989 -3.14045 0.00136 -0.00237 3.14064 3.13965 -0.00051 -0.00123 3.14014 -3.14086 0.00051 0.00054 3.14102 3.14002 -0.00267 -0.00468 3.13718 -3.13190 0.00683 0.00039 -3.14023 3.14052 -0.00010 3.13986 -0.00152 0.00018 -3.14120 -1.78562 2.42594 0.38210 1.33498 -0.73664 -2.78048 -0.01690 3.12305 -3.13684 0.00310 0.01127 -3.12748 3.13245 -0.00629 -3.05006 -0.94062 1.08994 -0.97860 1.13084 -3.12179 1.02931 3.13875 -1.11388 -3.14038 0.00115 -0.00002 3.14151 -1.78033 1.32787 2.43109 -0.74389 0.35143 -2.82355 -0.00014 3.14143 3.14124 -0.00038 3.10741 -0.04648 -0.00131 3.12799 -3.10829 0.04347 0.00086 -3.13057 0.00006 -3.14125 -3.14148 0.00040 0.00002 3.14133 -3.14154 -0.00023 -0.00060 3.13520 -3.12986 0.00594 0.00148 -3.13494 3.13282 -0.00360 0.00295 3.13838 -3.13284 0.00259 -0.00339 -3.13882 3.13303 -0.00241 -0.00003 0.00003 0.00002 0.00003 0.00000 0.00004 0.00002 0.00003 -0.00001 0.00005 -0.00001 -0.00001 -0.00004 -0.00003 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00004 0.00001 -0.00004 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00000 0.00006 0.00005 -0.00001 0.00004 -0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00005 -0.00001 -0.00002 -0.00009 0.00006 0.00001 0.00003 -0.00001 -0.00007 -0.00002 0.00000 0.00004 -0.00005 0.00003 0.00001 0.00006 -0.00001 0.00008 0.00002 0.00007 -0.00002 0.00007 -0.00006 -0.00001 -0.00007 -0.00006 -0.00004 0.00001 0.00006 -0.00003 -0.00002 -0.00003 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 -0.00006 -0.00001 -0.00001 -0.00002 -0.00007 -0.00001 -0.00001 -0.00001 -0.00004 -0.00006 -0.00002 -0.00005 -0.00002 -0.00003 -0.00002 -0.00002 0.00007 0.00000 -0.00005 0.00005 -0.00003 0.00005 -0.00002 0.00002 -0.00001 -0.00003 0.00004 0.00018 -0.00020 0.00002 -0.00019 -0.00002 0.00012 0.00009 -0.00005 0.00007 0.00002 -0.00006 0.00004 0.00009 -0.00004 -0.00004 0.00002 0.00002 -0.00004 0.00018 0.00007 -0.00012 -0.00018 0.00008 -0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00005 0.00006 0.00017 -0.00019 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 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-0.00001 2.63111 1.87159 2.40017 2.68523 2.69159 2.63756 2.63370 2.65938 1.92231 2.48203 2.69701 2.70325 2.65625 2.85917 2.60828 2.82156 2.95586 2.08809 2.10183 2.65562 2.87282 2.08786 2.09139 2.67548 2.06149 2.68012 2.68407 2.67493 2.06780 2.68045 2.06870 2.06903 2.67280 2.07475 2.66854 2.07369 2.67142 2.07156 2.67465 2.07124 2.07095 1.91203 1.92039 2.32106 2.04174 1.93237 2.12407 2.22675 2.05288 1.85080 2.31270 2.11968 2.14380 2.04099 2.09820 1.96233 1.88135 1.97228 1.88174 1.90608 1.85459 1.84506 2.21749 2.22064 1.96735 2.21697 2.09887 1.87616 2.29136 2.11566 1.94943 1.86403 1.91002 1.92772 1.93019 1.88005 2.11705 2.10896 2.05718 2.04556 2.10999 2.12763 2.11858 2.09575 2.06841 2.04891 2.12072 2.11355 2.11930 2.07883 2.08506 2.11726 2.08038 2.08555 2.11039 2.08392 2.08881 2.10768 2.07983 2.09563 2.09527 2.09333 2.09458 2.09824 2.09163 2.09330 2.08638 2.09844 2.09835 3.09521 -0.04789 -0.00120 -3.14120 3.14113 0.00114 0.00144 -3.13965 -3.14076 0.00133 -0.00281 3.14018 3.13957 -0.00063 -0.00113 3.13996 -3.14067 0.00042 0.00041 3.14103 3.13980 -0.00277 -0.00457 3.13762 -3.13198 0.00679 0.00049 -3.14025 3.14070 -0.00004 3.13991 -0.00168 0.00012 -3.14147 -1.78508 2.42650 0.38251 1.33526 -0.73634 -2.78033 -0.01702 3.12296 -3.13669 0.00329 0.01145 -3.12733 3.13238 -0.00640 -3.04884 -0.93947 1.09102 -0.97746 1.13190 -3.12079 1.03056 3.13992 -1.11278 -3.14053 0.00103 -0.00003 3.14153 -1.78438 1.32442 2.42696 -0.74743 0.34741 -2.82698 -0.00015 3.14140 3.14145 -0.00019 3.10799 -0.04575 -0.00131 3.12814 -3.10888 0.04304 0.00085 -3.13041 0.00001 -3.14128 -3.14155 0.00035 0.00008 3.14137 -3.14146 -0.00017 -0.00059 3.13525 -3.13000 0.00583 0.00150 -3.13491 3.13267 -0.00374 0.00294 3.13836 -3.13289 0.00253 -0.00340 -3.13881 3.13301 -0.00241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000012 0.009654 0.002328 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.102369e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 11 12 12 12 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 10 35 13 6 9 10 9 11 28 9 13 11 14 8 10 13 12 24 25 16 15 26 27 17 29 19 20 18 30 18 31 32 21 33 22 34 23 36 23 37 38 1.3924 0.9904 1.2701 1.4209 1.4243 1.3957 1.3937 1.4072 1.0173 1.3134 1.4272 1.4305 1.4057 1.513 1.3803 1.4931 1.5641 1.105 1.1123 1.4053 1.5202 1.1048 1.1067 1.4158 1.0909 1.4183 1.4204 1.4155 1.0942 1.4185 1.0947 1.0949 1.4144 1.0979 1.4122 1.0974 1.4137 1.0962 1.4154 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 6 6 9 9 9 11 9 3 3 11 8 8 10 7 7 7 12 12 24 3 3 4 1 1 3 4 4 6 8 8 8 15 15 26 2 2 5 6 6 17 12 12 19 11 11 18 14 14 18 16 16 17 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 1 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 9 10 10 11 28 28 13 11 14 14 10 13 13 12 24 25 24 25 25 4 5 5 3 7 7 6 16 16 15 26 27 26 27 27 5 7 7 17 29 29 19 20 20 18 30 30 18 31 31 17 32 32 21 33 33 22 34 34 23 36 36 23 37 37 22 38 38 109.5474 110.0301 132.9896 116.9802 110.7181 121.6973 127.5846 117.6204 106.0438 132.5096 121.4465 122.8202 116.9519 120.2169 112.4441 107.7949 112.9966 107.8104 109.2132 106.2563 105.7128 127.0563 127.2309 112.716 127.0252 120.2587 107.4951 131.2841 121.2207 111.6836 106.7966 109.4432 110.4608 110.5867 107.7212 121.2991 120.8345 117.8662 117.2025 120.8965 121.9011 121.376 120.0886 118.5086 117.3942 121.5091 121.0967 121.4273 119.1084 119.4643 121.3088 119.1978 119.4934 120.9194 119.398 119.6789 120.7621 119.1644 120.0709 120.0486 119.9393 120.0113 120.2204 119.842 119.9369 119.5407 120.2328 120.2256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 9 9 10 10 6 6 10 10 6 6 9 9 11 11 28 28 9 9 28 28 13 13 9 9 3 3 14 14 3 3 11 11 10 10 10 13 13 13 8 8 13 13 8 8 10 10 7 7 7 24 24 24 25 25 25 4 4 6 6 8 8 26 26 27 27 6 6 29 29 12 12 20 20 12 12 19 19 11 11 30 30 14 14 31 31 15 15 33 33 15 15 34 34 19 19 36 36 20 20 37 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 10 10 6 6 6 6 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 9 9 13 13 11 11 11 11 14 14 14 14 8 8 8 8 8 8 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 3 7 11 14 11 14 4 5 4 5 1 7 1 7 3 5 3 5 6 16 6 16 3 4 2 7 4 16 4 16 17 29 17 29 12 24 25 12 24 25 1 3 1 3 2 5 2 5 15 26 27 15 26 27 15 26 27 18 30 18 30 19 20 19 20 19 20 18 31 18 31 21 33 21 33 22 34 22 34 17 32 17 32 16 32 16 32 23 36 23 36 23 37 23 37 22 38 22 38 21 38 21 177.3645 -2.7238 -0.067 -179.97 179.9567 0.0536 0.085 -179.9024 -179.9345 0.0782 -0.136 179.9457 179.889 -0.0293 -0.0706 179.9167 -179.9582 0.0291 0.0308 179.9674 179.9101 -0.1532 -0.2683 179.7471 -179.4448 0.3911 0.0224 -179.9219 179.9387 -0.0056 179.9009 -0.0869 0.0101 -179.9777 -102.3088 138.9963 21.8926 76.4888 -42.2062 -159.3098 -0.9681 178.9375 -179.7277 0.1779 0.6455 -179.1913 179.4761 -0.3607 -174.7557 -53.8936 62.4487 -56.0698 64.7922 -178.8654 58.9751 179.8371 -63.8205 -179.9307 0.066 -0.0014 179.9954 -102.0055 76.0816 139.2913 -42.6217 20.1355 -161.7775 -0.008 179.9905 179.9797 -0.0218 178.0416 -2.663 -0.0748 179.2206 -178.0919 2.4904 0.0495 -179.3682 0.0035 -179.9803 -179.9933 0.0229 0.0013 179.985 -179.9972 -0.0134 -0.0343 179.6336 -179.3278 0.3401 0.085 -179.6187 179.4974 -0.2063 0.1689 179.8159 -179.4987 0.1482 -0.1942 -179.8412 179.5092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.21149999999983 AuxInfo=1/0/N:23,21,22,18,17,19,20,16,14,12,8,15,7,11,6,13,10,9,4,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:38OO1NNN2C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s3s4s5;s1s3s7;s4s6;s8;s2s5s7;s6;s12;s11;s14;s16s17;s15;s15;s19;s20;s21s22;s8;s8;s12;s12;s4;s14;s16;s17;s18;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.759719 0.000000 2.386652 4.061407 0.000000 4.686410 4.732340 2.301606 0.000000 4.208447 2.284807 2.446584 2.453463 0.000000 3.058213 5.450088 1.425623 2.325561 3.600032 0.000000 2.369828 2.393843 2.409751 4.160225 2.496536 3.796146 0.000000 2.849775 2.881240 3.799299 5.659602 3.853113 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8.670203 10.070781 6.603656 5.132611 9.275327 7.529922 11.111954 4.370793 7.264660 10.499405 2.851035 12.444200 11.899762 12.786789 2.449778 2.451435 1.413681 1.415377 0.000000 3.946628 2.559490 4.475504 6.060687 4.061082 5.824184 2.128889 1.104982 4.678249 3.323911 6.663809 2.173664 2.681782 6.596247 2.741114 8.045336 7.982335 8.610152 3.881993 2.943494 4.868373 4.154728 4.983125 0.000000 2.709946 3.902058 4.112378 6.144463 4.679754 5.246457 2.200303 1.112254 4.836397 2.730662 6.378974 2.197426 3.500896 5.675819 2.789035 7.671017 7.088594 7.957255 3.349328 3.637176 4.472750 4.690343 5.043311 1.773749 0.000000 4.549912 2.644707 4.791479 6.138139 4.129293 6.111591 2.718068 2.160075 4.824231 3.832258 6.823693 1.104822 2.901097 6.952244 2.169341 8.183949 8.284428 8.819690 3.381335 2.750701 4.574358 4.126142 4.875294 2.492429 3.082784 0.000000 3.579825 3.993386 4.512776 6.278187 4.791720 5.620710 2.827669 2.196326 5.035146 3.387977 6.603419 1.106730 3.719813 6.138507 2.172374 7.872834 7.479073 8.237975 2.682336 3.445970 4.087356 4.622811 4.883263 3.089747 2.551176 1.786016 0.000000 5.539125 5.043037 3.218179 1.017254 2.728783 3.278938 4.828875 6.327265 2.113530 4.456350 2.182069 7.019562 4.130428 4.572113 8.496424 2.965464 4.967958 4.329979 9.492846 9.067790 10.840490 10.467112 11.284545 6.663495 6.945705 6.654695 6.993056 0.000000 2.446924 6.782446 2.928090 4.464443 5.379188 2.177330 4.566002 5.445935 4.264143 3.192278 3.464989 6.244383 5.556523 1.090900 7.426683 3.983139 2.197037 3.468145 7.658919 8.554160 8.928832 9.707070 9.878986 6.303680 5.140732 6.747064 5.723986 5.455444 0.000000 6.381777 7.674884 4.462286 2.908357 5.332430 3.469954 6.760580 8.240876 4.226343 5.846929 2.186232 8.984515 6.566861 3.986505 10.473631 1.094243 3.464702 2.191131 11.215820 11.284496 12.601742 12.660686 13.273160 8.784805 8.562956 8.857251 8.693815 2.932700 5.077380 0.000000 4.954009 8.830133 4.728484 5.275335 7.003235 3.403262 6.839305 7.887578 5.713672 5.470571 3.894017 8.652906 7.561733 2.170450 9.898510 3.453419 1.094714 2.176707 10.123594 11.028069 11.401498 12.211191 12.386162 8.706206 7.649657 9.043288 8.079810 6.059466 2.525019 4.358720 0.000000 6.449172 9.177912 5.282149 4.707262 6.981574 3.893023 7.677275 8.997513 5.696236 6.456360 3.405258 9.763002 7.945839 3.455054 11.167459 2.171308 2.177166 1.094888 11.636843 12.171682 12.991746 13.471640 13.854536 9.701920 9.028551 9.893981 9.288287 5.126345 4.364378 2.514865 2.495976 0.000000 4.922543 6.033359 6.551761 8.540018 7.105984 7.519382 4.837919 3.681173 7.296089 5.268318 8.690552 2.770352 5.918252 7.711811 2.178476 9.892884 9.040845 10.028878 1.097933 3.435757 2.178017 3.917638 3.442195 4.311713 3.376109 3.683724 2.447574 9.324926 7.016737 10.807630 9.422509 11.042572 0.000000 6.258775 3.621021 6.749780 8.089419 5.813808 8.138051 4.366511 3.239090 6.720062 5.655588 8.869474 2.741073 4.433221 8.960553 2.177311 10.269963 10.345386 10.926611 3.433304 1.097357 3.920503 2.179762 3.445713 2.674627 3.864664 2.580529 3.779801 8.533509 8.659002 10.928745 11.077885 12.019747 4.341267 0.000000 0.990388 4.915925 3.169999 5.413818 4.743495 3.895093 2.560885 2.582308 4.356121 1.960173 5.233265 3.434186 4.037753 3.969258 4.342580 6.360241 5.354183 6.386480 4.572681 5.444897 5.790483 6.500558 6.652732 3.495580 1.966849 4.243201 3.147134 6.364111 3.275984 7.360980 5.800591 7.414410 4.121712 5.699272 0.000000 7.177191 7.777039 8.890061 10.882877 9.245182 9.904081 6.957201 5.568189 9.580328 7.545143 11.091371 4.740647 7.930500 10.065871 3.454263 12.318365 11.402683 12.440300 2.179417 3.919385 1.096230 3.439442 2.179555 5.817159 5.189627 5.511201 4.779085 11.638432 9.301785 13.237796 11.725337 13.454247 2.505135 5.016689 6.270404 0.000000 8.154640 6.097009 9.038883 10.534283 8.293429 10.384050 6.638957 5.286963 9.150330 7.822381 11.234175 4.723443 6.893319 11.054877 3.452290 12.625563 12.465708 13.177688 3.915804 2.176231 3.438513 1.096063 2.180144 4.732653 5.521556 4.842528 5.580770 11.015410 10.599026 13.338970 13.096419 14.270300 5.013659 2.507432 7.406261 4.346778 0.000000 8.531404 7.809556 9.929580 11.733323 9.735731 11.132571 7.672346 6.188733 10.354466 8.590255 12.189468 5.466676 8.323270 11.527934 3.946945 13.518947 12.925947 13.840244 3.444223 3.444919 2.181670 2.183120 1.095914 5.985269 6.046707 5.951121 5.960182 12.364132 10.874700 14.355196 13.382194 14.904511 4.348351 4.351575 7.639906 2.513794 2.514055 0.000000 0.7324440 0.1083317 0.0960181 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= 244 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 73681 LenC2= 11584 LenP2D= 36804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1007.81631347875 -1006.76531578664 1.050997692110 -1007.77962169177 -1.014305905132 -1008.18349865611 -0.403876964345 -1008.22694393458 -0.043445278470 -1008.30793505935 -0.080991124769 -1008.30995629322 -0.002021233868 -1008.31073418859 -0.000777895370 -1008.31093072002 -0.000196531428 -1008.31094076031 -0.000010040289 -1008.31088249255 0.000058267761 -1008.31088070242 0.000001790127 -1008.31088308435 -0.000002381933 -1008.31088306865 0.000000015705 -1008.31088313193 -0.000000063283 -1008.31088313759 -0.000000005666 -1008.31088313773 -0.000000000134 -1008.31088313773 -0.000000000002 -1008.31088313778 -0.000000000045 -1008.31088314 19 1.004113738522e+03 -5.829898528274e+03 2.076709932748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.93463098e+00 -2.07096612e+00 9.86316471e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 7 7 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 0.004899757 -0.031766383 0.005689072 -0.065455020 0.054270167 -0.001837682 0.010438306 0.011660398 -0.004391292 -0.011736186 -0.026772758 0.006910371 0.010495711 0.003067366 -0.001958247 -0.008751389 0.024625071 -0.003736034 -0.006595285 0.011245209 0.001971219 0.000411723 -0.003628780 0.012108122 -0.007855540 -0.012009423 0.003480991 0.019256865 0.020797172 -0.006026208 -0.013684048 0.008961143 0.000122363 0.000531604 0.007323433 -0.011462969 0.067588656 -0.050686911 0.001165586 -0.004697012 -0.003296412 0.001302931 0.008026306 0.002784121 -0.007394615 0.002785158 0.006677349 -0.001696593 0.002854046 -0.014088416 0.002462103 0.012281087 -0.004160379 -0.000880782 0.001484513 -0.002777847 -0.000068484 0.001348011 0.005065324 0.001444313 -0.002760132 -0.010546422 -0.000305938 -0.007183988 0.007237711 0.003718434 -0.009173670 -0.002215876 0.001953868 0.000907174 -0.000642727 -0.004616255 0.000182172 0.002471348 -0.003142721 0.000008069 -0.003032079 0.004514843 0.000320496 -0.002581159 0.002670840 0.000397209 0.006628684 -0.001380374 0.002652910 -0.007216372 0.000905866 0.003067045 0.002753647 -0.000958135 0.000858988 -0.002324941 0.000351271 0.001832518 -0.001073158 -0.000030086 0.004749111 -0.003788887 -0.002385499 0.002108149 0.004448327 -0.000509942 -0.010077798 0.005993597 0.000105872 -0.001981392 -0.005313697 -0.000498167 -0.003705357 0.003512116 0.001356382 -0.005828766 -0.001599558 0.001045577 0.067588656 0.013493026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1008.33541596821 -1008.33544157855 -0.000025610343 -1008.33544132799 0.000000250561 -1008.33544165297 -0.000000324977 -1008.33544169204 -0.000000039067 -1008.33544170101 -0.000000008970 -1008.33544170134 -0.000000000337 -1008.33544170136 -0.000000000018 -1008.33544170138 -0.000000000019 -1008.33544170 9 1.003455509809e+03 -5.810821545301e+03 2.067554601437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.834363 -18.719454 -14.096086 -14.072492 -13.996841 -10.034024 -10.033644 -9.991848 -9.979133 -9.977676 -9.933651 -9.930461 -9.927582 -9.926744 -9.924321 -9.915987 -9.910484 -9.903207 -9.901683 -9.901551 -9.901252 -9.899708 -9.897254 -1.025777 -0.985314 -0.926807 -0.882548 -0.850244 -0.791363 -0.774538 -0.752008 -0.717116 -0.700293 -0.693307 -0.669636 -0.668600 -0.633273 -0.598325 -0.594154 -0.579689 -0.564232 -0.541127 -0.532664 -0.517830 -0.507343 -0.503046 -0.490875 -0.473678 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22.043357 22.044078 22.044959 15.956095 15.956351 15.956842 15.954213 15.953964 15.955201 15.954761 15.956434 15.953536 15.956195 15.956887 15.955687 15.956041 15.954909 15.956242 15.956288 15.956600 15.954801 2.417792 1.962704 2.462800 2.091209 2.066213 1.637176 1.474385 1.694841 1.581931 1.721633 1.713932 1.641322 1.617173 1.584629 1.766890 1.658818 1.808181 1.560433 1.430040 1.676512 1.423146 1.497607 1.573021 1.614793 1.837518 1.139479 1.056256 1.458963 1.355774 1.261584 1.225670 1.340051 1.381890 1.358209 1.481750 2.021604 1.233292 1.353734 1.270795 1.425583 1.499965 1.756384 1.752177 1.288057 1.818114 1.192850 1.121769 1.477524 1.320139 1.472852 1.391801 1.985321 1.150668 1.360064 1.469911 1.868077 2.355884 1.721029 1.690318 1.516004 1.426843 1.906586 1.739501 1.607522 1.523529 1.815135 2.044726 1.676519 1.346188 1.634543 1.746171 1.631847 1.464523 1.851431 1.262100 1.330866 1.546204 1.233925 1.348695 1.437322 1.495822 1.258394 2.112390 1.397078 1.384720 1.817205 1.349222 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2.955872 2.953048 2.717560 2.737870 2.965311 3.034953 2.706411 2.839229 3.570339 2.939575 3.825946 3.203401 2.954829 4.020669 5.055606 5.203708 57.408146 57.408645 57.403845 57.402166 57.408237 57.410820 57.397680 57.406355 57.403872 57.403184 57.401646 57.397027 57.398970 57.391982 57.385178 57.397549 57.382274 57.381291 80.070971 80.074610 80.069986 105.846412 105.841527 1.003455509809D+03 PT13517.700S 2017-09-18T23:47:40.000+02:00 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 O O N N N 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 -0.384684 -0.173568 -0.377292 -0.423127 0.008807 0.352306 0.070097 -0.518721 0.089924 0.195266 0.263948 -0.605552 -0.051798 -0.301632 0.508439 -0.364162 -0.275898 -0.205013 -0.424559 -0.411588 -0.232475 -0.233039 -0.250827 0.242879 0.242617 0.259908 0.217235 0.339384 0.194090 0.250700 0.237111 0.238239 0.238666 0.254265 0.352246 0.223331 0.225825 0.228649 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22.53868 22.55203 22.55846 22.56248 22.61863 22.62871 22.64915 22.65866 22.67873 22.68853 22.73045 22.74894 22.78111 31.45345 31.50462 31.55073 41.48010 41.60411 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 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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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13228 0.85945 0.94698 0.89707 1.12900 1.04352 1.29222 0.32839 0.29233 0.49864 1.13252 0.85917 0.97231 0.86444 1.15022 1.18950 1.03385 0.31391 0.34088 0.38404 1.15910 0.83106 0.82362 0.71913 0.98671 0.99005 1.14356 0.11147 0.12622 0.40403 1.15906 0.83117 0.82041 0.74426 0.96598 1.00449 1.17113 0.11671 0.15341 0.44265 1.15969 0.83036 0.88051 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0.020797 0.290216 0.081973 -0.539627 0.078072 0.176731 0.241765 -0.577505 -0.072263 -0.329550 0.500804 -0.351358 -0.221883 -0.212400 -0.430478 -0.388277 -0.226229 -0.231598 -0.243274 0.278199 0.173367 0.267219 0.208211 0.342483 0.284678 0.242432 0.231656 0.232590 0.226583 0.255031 0.382789 0.222012 0.225002 0.226791 0.00000 1.71854351e+00 -2.00757472e+00 1.86470868e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3681 -5.1027 0.4740 6.7337 -102.8330 -138.0323 -137.6824 9.6185 -6.9374 -1.1597 23.3495 -11.8497 -11.4999 9.6185 -6.9374 -1.1597 126.8202 -64.5115 17.5565 27.2812 23.2228 4.4796 4.2335 11.1126 8.4801 -18.3433 -10752.5344 -1844.4437 -288.9929 123.6405 -312.7679 82.0534 20.8865 37.3842 26.7851 -2046.6809 -2332.6658 -347.8861 -5.0805 11.6211 22.8893 0 -1008.3354417 5.303E-9 2.232E-5 17.3598131,-8.8099535,-8.5498596,7.1511024,-5.1578228,-0.8621748 C01 [X(C18H15N3O2)] 1.7185435 -2.0075747 0.1864709 @ 0.000003519 0.000039027 -0.000025289 -0.000005038 0.000016839 0.000002868 -0.000009942 0.000051741 -0.000035541 0.000006741 0.000055635 0.000034126 -0.000066874 0.000030103 0.000009486 0.000053936 -0.000053988 0.000018273 -0.000007075 -0.000032599 0.000008963 0.000042052 0.000031707 0.000055785 0.000047052 -0.000042882 -0.000039336 -0.000004957 -0.000058687 0.000027155 0.000021874 -0.000026743 -0.000008593 -0.000050206 -0.000005755 -0.000043832 0.000008444 -0.000029910 0.000001231 -0.000008812 0.000009760 -0.000024095 -0.000005491 0.000007637 0.000020607 -0.000005625 -0.000009590 0.000006720 0.000021978 0.000027040 -0.000012292 -0.000033853 -0.000019498 0.000006546 -0.000014967 -0.000005914 -0.000018593 0.000021403 -0.000000199 0.000004707 0.000017131 0.000014299 -0.000006547 -0.000006896 -0.000021043 -0.000005411 0.000007654 0.000021846 0.000004431 -0.000004357 -0.000005871 0.000001168 -0.000008002 0.000004787 -0.000015601 -0.000001228 0.000005934 -0.000007168 0.000017443 0.000006158 0.000020494 0.000000525 -0.000017533 0.000000367 -0.000002426 0.000012335 0.000008584 -0.000005730 -0.000008066 0.000002650 -0.000002414 -0.000001469 -0.000004876 -0.000003829 -0.000003052 -0.000003914 -0.000008166 0.000014668 0.000007821 -0.000004548 -0.000007925 0.000005044 -0.000025772 -0.000012104 0.000007395 -0.000001807 0.000013833 0.000000209 0.000008225 -0.000002276 0.000000317 0.000010037 0.000001755 -0.000003858 290.21149999999983 AuxInfo=1/0/N:23,21,22,18,17,19,20,16,14,12,8,15,7,11,6,13,10,9,4,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:38OO1NNN2C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s3s4s5;s1s3s7;s4s6;s8;s2s5s7;s6;s12;s11;s14;s16s17;s15;s15;s19;s20;s21s22;s8;s8;s12;s12;s4;s14;s16;s17;s18;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000181956 EM64L-G09RevD.01 18-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.21149999999983 0 1 AuxInfo=1/0/N:23,21,22,18,17,19,20,16,14,12,8,15,7,11,6,13,10,9,4,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:38OO1NNN2C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s3s4s5;s1s3s7;s4s6;s8;s2s5s7;s6;s12;s11;s14;s16s17;s15;s15;s19;s20;s21s22;s8;s8;s12;s12;s4;s14;s16;s17;s18;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25092.inp" -scrdir="/scratch/" chk=000181956-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 000181956 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 16 16 14 14 14 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 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000081 0.000030 0.081740 0.027972 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.838078e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1731.4759686050 260 612 260 80 80 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 38 38 38 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 0 290.21149999999983 AuxInfo=1/0/N:23,21,22,18,17,19,20,16,14,12,8,15,7,11,6,13,10,9,4,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:38OO1NNN2C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s3s4s5;s1s3s7;s4s6;s8;s2s5s7;s6;s12;s11;s14;s16s17;s15;s15;s19;s20;s21s22;s8;s8;s12;s12;s4;s14;s16;s17;s18;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.879911 0.000000 2.321092 4.106201 0.000000 4.558346 4.766971 2.246387 0.000000 4.238484 2.352364 2.451185 2.425353 0.000000 2.912575 5.495214 1.420929 2.288462 3.603145 0.000000 2.481586 2.405528 2.407191 4.108877 2.501685 3.787376 0.000000 3.043038 2.841662 3.816602 5.621771 3.861814 5.117183 1.513041 0.000000 3.629783 3.510848 1.424331 1.393686 1.313397 2.331131 2.738499 4.248826 0.000000 1.392351 3.643065 1.395696 3.551527 2.855697 2.582932 1.380264 2.541311 2.404261 0.000000 4.271879 5.810765 2.277920 1.407248 3.576933 1.430506 4.615399 6.075351 2.304426 3.660739 0.000000 3.925299 3.276875 4.689562 6.370683 4.551386 5.951660 2.557908 1.564142 5.031620 3.510028 6.864366 0.000000 3.819750 1.270108 2.836271 3.685077 1.427231 4.227181 1.493101 2.562518 2.345230 2.491757 4.611487 3.275557 0.000000 3.021944 6.671682 2.587317 3.626373 4.953835 1.405666 4.679681 5.796307 3.716094 3.322468 2.473932 6.609543 5.406278 0.000000 5.047274 4.336335 6.115861 7.854395 5.950848 7.358711 3.898029 2.552418 6.495914 4.849956 8.333590 1.520244 4.594343 7.912840 0.000000 5.373532 7.193374 3.619698 2.562200 4.916301 2.470882 5.998011 7.435949 3.682712 4.964577 1.405306 8.206862 6.009087 2.892269 9.672863 0.000000 4.425317 7.895872 3.794608 4.182044 5.976605 2.408308 6.034589 7.201091 4.674000 4.701700 2.799452 7.988011 6.626119 1.415808 9.308645 2.470330 0.000000 5.410412 8.118150 4.189120 3.777112 5.962196 2.798283 6.582512 7.906116 4.661885 5.365416 2.410211 8.684831 6.876830 2.472016 10.091708 1.415519 1.418469 0.000000 5.395634 5.677532 6.858903 8.768642 7.081360 7.961653 4.855653 3.515289 7.452908 5.541677 9.068602 2.562788 5.780471 8.295541 1.418288 10.341635 9.667535 10.591255 0.000000 6.127382 4.378730 6.969054 8.528145 6.387712 8.299463 4.601040 3.265121 7.145112 5.755317 9.168415 2.548254 4.980671 8.975929 1.420351 10.549118 10.379408 11.081986 2.439653 0.000000 6.672982 6.771277 8.212602 10.129142 8.361445 9.319971 6.140625 4.714580 8.793691 6.870009 10.443681 3.863719 7.011864 9.615475 2.464454 11.721014 10.987954 11.949071 1.414388 2.823178 0.000000 7.276379 5.721325 8.302612 9.918840 7.779036 9.608416 5.938406 4.528158 8.531406 7.041433 10.528285 3.851129 6.364717 10.207235 2.462397 11.902525 11.618281 12.384746 2.819763 1.412162 2.444345 0.000000 7.517317 6.793550 8.858408 10.650987 8.670204 10.070782 6.603657 5.132611 9.275328 7.529922 11.111955 4.370793 7.264660 10.499405 2.851036 12.444201 11.899762 12.786789 2.449779 2.451435 1.413681 1.415376 0.000000 3.946628 2.559491 4.475504 6.060686 4.061082 5.824184 2.128890 1.104982 4.678249 3.323911 6.663809 2.173665 2.681781 6.596246 2.741114 8.045337 7.982335 8.610152 3.881993 2.943495 4.868373 4.154728 4.983126 0.000000 2.709945 3.902059 4.112378 6.144463 4.679754 5.246458 2.200303 1.112255 4.836398 2.730662 6.378975 2.197426 3.500896 5.675819 2.789035 7.671018 7.088594 7.957254 3.349328 3.637176 4.472750 4.690343 5.043311 1.773749 0.000000 4.549912 2.644707 4.791479 6.138139 4.129293 6.111592 2.718068 2.160075 4.824232 3.832258 6.823694 1.104822 2.901097 6.952244 2.169341 8.183949 8.284429 8.819689 3.381335 2.750701 4.574358 4.126142 4.875294 2.492428 3.082784 0.000000 3.579825 3.993387 4.512777 6.278187 4.791721 5.620710 2.827670 2.196326 5.035146 3.387977 6.603420 1.106731 3.719813 6.138507 2.172374 7.872834 7.479073 8.237975 2.682336 3.445970 4.087356 4.622812 4.883263 3.089747 2.551177 1.786016 0.000000 5.539126 5.043037 3.218179 1.017254 2.728783 3.278938 4.828875 6.327265 2.113529 4.456350 2.182069 7.019562 4.130429 4.572113 8.496424 2.965464 4.967958 4.329978 9.492847 9.067790 10.840490 10.467112 11.284546 6.663495 6.945705 6.654695 6.993056 0.000000 2.446923 6.782446 2.928090 4.464443 5.379188 2.177331 4.566001 5.445935 4.264143 3.192278 3.464989 6.244384 5.556524 1.090900 7.426682 3.983139 2.197038 3.468145 7.658919 8.554160 8.928832 9.707070 9.878986 6.303680 5.140732 6.747064 5.723986 5.455444 0.000000 6.381777 7.674884 4.462286 2.908357 5.332430 3.469954 6.760580 8.240876 4.226343 5.846930 2.186231 8.984515 6.566861 3.986505 10.473631 1.094243 3.464703 2.191131 11.215820 11.284496 12.601742 12.660687 13.273161 8.784805 8.562956 8.857251 8.693815 2.932700 5.077381 0.000000 4.954009 8.830133 4.728483 5.275334 7.003234 3.403261 6.839304 7.887578 5.713672 5.470571 3.894016 8.652907 7.561733 2.170449 9.898509 3.453418 1.094713 2.176707 10.123594 11.028069 11.401498 12.211191 12.386162 8.706205 7.649657 9.043287 8.079810 6.059466 2.525019 4.358719 0.000000 6.449172 9.177912 5.282149 4.707262 6.981573 3.893022 7.677274 8.997513 5.696236 6.456360 3.405258 9.763002 7.945839 3.455054 11.167459 2.171308 2.177166 1.094889 11.636843 12.171682 12.991746 13.471640 13.854536 9.701920 9.028550 9.893981 9.288287 5.126345 4.364378 2.514865 2.495976 0.000000 4.922543 6.033359 6.551761 8.540018 7.105984 7.519383 4.837919 3.681173 7.296089 5.268318 8.690552 2.770353 5.918252 7.711811 2.178476 9.892884 9.040845 10.028878 1.097933 3.435757 2.178017 3.917638 3.442196 4.311713 3.376109 3.683724 2.447574 9.324926 7.016736 10.807630 9.422509 11.042571 0.000000 6.258774 3.621021 6.749780 8.089418 5.813808 8.138051 4.366511 3.239089 6.720062 5.655587 8.869474 2.741073 4.433221 8.960552 2.177311 10.269963 10.345386 10.926610 3.433304 1.097357 3.920502 2.179763 3.445713 2.674626 3.864663 2.580529 3.779801 8.533509 8.659001 10.928745 11.077884 12.019746 4.341267 0.000000 0.990388 4.915925 3.170000 5.413818 4.743495 3.895093 2.560885 2.582308 4.356122 1.960173 5.233265 3.434187 4.037753 3.969257 4.342580 6.360241 5.354183 6.386479 4.572681 5.444898 5.790484 6.500558 6.652733 3.495580 1.966849 4.243201 3.147134 6.364111 3.275984 7.360980 5.800591 7.414409 4.121712 5.699272 0.000000 7.177191 7.777040 8.890062 10.882877 9.245183 9.904082 6.957202 5.568189 9.580329 7.545142 11.091372 4.740647 7.930500 10.065872 3.454263 12.318366 11.402683 12.440300 2.179417 3.919384 1.096230 3.439441 2.179555 5.817159 5.189628 5.511200 4.779085 11.638433 9.301785 13.237796 11.725337 13.454247 2.505136 5.016689 6.270405 0.000000 8.154639 6.097009 9.038884 10.534282 8.293429 10.384051 6.638957 5.286962 9.150330 7.822381 11.234175 4.723442 6.893319 11.054876 3.452290 12.625563 12.465708 13.177688 3.915803 2.176230 3.438513 1.096063 2.180144 4.732652 5.521555 4.842528 5.580769 11.015410 10.599025 13.338970 13.096418 14.270300 5.013659 2.507432 7.406261 4.346777 0.000000 8.531404 7.809557 9.929581 11.733323 9.735731 11.132571 7.672347 6.188733 10.354467 8.590255 12.189469 5.466676 8.323270 11.527934 3.946946 13.518948 12.925947 13.840244 3.444223 3.444919 2.181670 2.183120 1.095914 5.985269 6.046707 5.951121 5.960182 12.364133 10.874701 14.355197 13.382194 14.904511 4.348351 4.351575 7.639907 2.513794 2.514055 0.000000 C18H15N3O2 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 0 290.21149999999983 AuxInfo=1/0/N:23,21,22,18,17,19,20,16,14,12,8,15,7,11,6,13,10,9,4,5,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:38OO1NNN2C3C3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s3s4s5;s1s3s7;s4s6;s8;s2s5s7;s6;s12;s11;s14;s16s17;s15;s15;s19;s20;s21s22;s8;s8;s12;s12;s4;s14;s16;s17;s18;s19;s20;s1;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7324440 0.1083317 0.0960180 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= 14196 NPrTT= 73681 LenC2= 11584 LenP2D= 36804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.98D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 247 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1007.87166930261 -1006.98656454066 0.885104761958 -1007.90098999929 -0.914425458634 -1008.27839230575 -0.377402306458 -1008.29626536132 -0.017873055572 -1008.33310940159 -0.036844040265 -1008.33497982394 -0.001870422358 -1008.33532463340 -0.000344809452 -1008.33539678592 -0.000072152528 -1008.33542846202 -0.000031676099 -1008.33544599253 -0.000017530512 -1008.33545421469 -0.000008222152 -1008.33545343458 0.000000780105 -1008.33545469498 -0.000001260400 -1008.33545470567 -0.000000010689 -1008.33545479269 -0.000000087023 -1008.33545479761 -0.000000004919 -1008.33545479786 -0.000000000251 -1008.33545479793 -0.000000000069 -1008.33545479793 0.000000000000 -1008.33545480 20 1.003455440135e+03 -5.810821411911e+03 2.067554548373e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540522. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 8.33D+02 1.81D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 2.81D+02 3.08D+00. 114 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 9.31D-01 9.45D-02. 114 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 5.24D-04 2.24D-03. 93 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.89D-07 4.08D-05. 19 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.77D-11 6.16D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 2.80D-15 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 570 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.757 34.647 229.334 -21.465 -0.710 101.629 644.929 121.584 543.154 -52.928 0.302 166.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3525.500S 2017-09-19T00:02:30.000+02:00 -18.83436 -18.71946 -14.09609 -14.07249 -13.99684 -10.03402 -10.03364 -9.99185 -9.97913 -9.97767 -9.93365 -9.93046 -9.92758 -9.92674 -9.92432 -9.91599 -9.91048 -9.90321 -9.90168 -9.90155 -9.90125 -9.89971 -9.89726 -1.02578 -0.98531 -0.92681 -0.88255 -0.85024 -0.79136 -0.77454 -0.75201 -0.71712 -0.70029 -0.69331 -0.66964 -0.66860 -0.63327 -0.59832 -0.59415 -0.57969 -0.56423 -0.54113 -0.53266 -0.51783 -0.50734 -0.50305 -0.49087 -0.47368 -0.45895 -0.45371 -0.42356 -0.42304 -0.41633 -0.41235 -0.40744 -0.39019 -0.38686 -0.37447 -0.37154 -0.36671 -0.36281 -0.35341 -0.34878 -0.34219 -0.33657 -0.32812 -0.32638 -0.31652 -0.31117 -0.30752 -0.29258 -0.28924 -0.26374 -0.24699 -0.23119 -0.22166 -0.21825 -0.21038 -0.19399 -0.19042 -0.07215 -0.05673 -0.03508 -0.03327 -0.03175 -0.02826 -0.00070 0.04351 0.06403 0.06925 0.08924 0.09305 0.09449 0.09998 0.10790 0.11222 0.11442 0.11532 0.12560 0.13112 0.13491 0.14161 0.14451 0.15046 0.15185 0.16152 0.16383 0.16558 0.16987 0.18489 0.18804 0.19901 0.20258 0.21636 0.21747 0.22412 0.22768 0.24152 0.24500 0.25000 0.25213 0.26136 0.26728 0.26875 0.27402 0.28230 0.29331 0.29506 0.30076 0.30939 0.31329 0.31497 0.32874 0.33252 0.33567 0.34088 0.34259 0.35091 0.35454 0.35669 0.36197 0.36467 0.36672 0.37353 0.37620 0.37792 0.38467 0.38851 0.39697 0.40098 0.40195 0.40729 0.40872 0.40982 0.41588 0.42437 0.43331 0.43707 0.45094 0.45742 0.46155 0.47071 0.48128 0.48924 0.49845 0.50562 0.52192 0.52804 0.54499 0.54681 0.55176 0.57488 0.58375 0.59373 0.59581 0.60636 0.61109 0.61655 0.62203 0.63013 0.63507 0.64613 0.66702 0.67369 0.68071 0.69516 0.70733 0.73239 0.74095 0.74857 0.75220 0.78472 0.79163 0.80191 0.82928 0.83960 0.85873 0.86813 0.88881 0.90188 0.91203 0.91677 0.91851 0.92681 0.93110 0.94832 0.96489 0.98313 0.99171 1.00933 1.03469 1.03959 1.04362 1.05410 1.08112 1.08919 1.11332 1.12361 1.14352 1.15392 1.16538 1.17815 1.19472 1.23459 1.23745 1.27680 1.29770 1.31665 1.33884 1.41050 1.42683 1.43537 1.45873 1.49387 1.53137 1.69392 1.79774 22.25872 22.32437 22.39709 22.42784 22.52347 22.53868 22.55203 22.55846 22.56248 22.61863 22.62870 22.64914 22.65866 22.67873 22.68852 22.73045 22.74894 22.78111 31.45345 31.50462 31.55072 41.48010 41.60411 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 O O N N N 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 -0.419899 -0.240824 -0.295005 -0.409274 0.020746 0.290293 0.081918 -0.539694 0.078185 0.176800 0.241697 -0.577563 -0.072257 -0.329625 0.500816 -0.351329 -0.221893 -0.212384 -0.430417 -0.388315 -0.226262 -0.231572 -0.243274 0.278245 0.173379 0.267245 0.208223 0.342480 0.284688 0.242435 0.231655 0.232585 0.226558 0.255042 0.382786 0.222024 0.224994 0.226794 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 O O N N N C C C C C C C C C C C C C C C C C C -0.037114 -0.240824 -0.295005 -0.066794 0.020746 0.290293 0.081918 -0.088070 0.078185 0.176800 0.241697 -0.102095 -0.072257 -0.044937 0.500816 -0.108894 0.009762 0.020201 -0.203859 -0.133273 -0.004239 -0.006578 -0.016480 0.00000 -1.72912270e+00 -2.00437583e+00 -1.06294193e-01 3.68757125e+02 3.46470833e+01 2.29333634e+02 -2.14647261e+01 -7.09834035e-01 1.01629071e+02 -7.5248 -0.0010 -0.0009 0.0003 1.3927 5.8471 14.3285 25.8313 30.6105 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2729 25.8170 30.5868 61.8074 75.8290 85.4279 122.3147 141.7204 179.8489 199.5886 239.6450 267.4252 301.1335 332.1307 335.4835 347.7467 366.7934 380.3825 404.7951 412.3456 436.3533 438.9819 497.1236 505.6608 537.9959 561.1075 568.4488 586.4910 590.3717 616.8979 621.0627 637.8576 676.2729 697.3179 707.7319 726.4319 746.4761 749.8129 756.2158 761.4279 762.7875 807.9048 835.2369 856.5871 859.7617 880.6319 920.4648 937.8213 961.5628 978.3082 979.1991 989.0078 989.4612 994.2391 1004.0035 1020.5062 1026.0320 1041.1804 1084.6979 1093.7501 1125.9769 1152.4546 1171.2129 1173.5518 1185.7911 1187.5284 1207.0858 1217.4502 1244.6435 1248.2847 1263.9501 1289.7707 1311.6341 1317.5772 1326.4194 1331.2458 1350.5904 1382.0053 1422.0989 1436.1614 1440.5352 1462.7153 1472.9492 1480.3344 1483.5266 1493.8205 1544.9132 1590.2344 1592.5803 1611.8831 1613.6104 1631.4096 1672.0459 2940.0235 2995.7232 3042.1734 3066.1470 3108.4910 3118.5537 3130.6353 3141.6206 3142.4824 3155.7743 3161.0674 3171.4003 3204.3319 3569.1618 3622.9895 5.1498 4.0323 5.3167 4.0957 6.1370 4.9457 5.5347 6.3876 4.6163 7.8532 4.8388 4.4586 2.4445 5.4767 4.7302 3.7509 4.4357 4.9659 2.8344 1.4668 3.5759 3.6562 5.5191 3.8102 8.5908 1.1250 3.9703 5.4709 7.3235 6.4631 10.3509 4.9710 5.2081 9.1510 1.7547 3.4428 4.7758 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